Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe /tmp/webmo-5066/124303/Gau-25756.inp -scrdir=/tmp/webmo-5066/124303/ Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 25757. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, 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, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 21-Feb-2013 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-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=2,16=1,25=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; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------- C16H28O4N2 oseltamivir ---------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: 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 O 6 B6 1 A5 2 D4 0 C 7 B7 6 A6 1 D5 0 C 8 B8 7 A7 6 D6 0 C 9 B9 8 A8 7 D7 0 H 10 B10 9 A9 8 D8 0 H 10 B11 9 A10 8 D9 0 H 10 B12 9 A11 8 D10 0 H 9 B13 8 A12 7 D11 0 H 9 B14 8 A13 7 D12 0 C 8 B15 7 A14 6 D13 0 C 16 B16 8 A15 7 D14 0 H 17 B17 16 A16 8 D15 0 H 17 B18 16 A17 8 D16 0 H 17 B19 16 A18 8 D17 0 H 16 B20 8 A19 7 D18 0 H 16 B21 8 A20 7 D19 0 H 8 B22 7 A21 6 D20 0 H 6 B23 1 A22 2 D21 0 H 5 B24 6 A23 1 D22 0 C 4 B25 3 A24 2 D23 0 O 26 B26 4 A25 3 D24 0 O 26 B27 4 A26 3 D25 0 C 28 B28 26 A27 4 D26 0 C 29 B29 28 A28 26 D27 0 H 30 B30 29 A29 28 D28 0 H 30 B31 29 A30 28 D29 0 H 30 B32 29 A31 28 D30 0 H 29 B33 28 A32 26 D31 0 H 29 B34 28 A33 26 D32 0 H 3 B35 2 A34 1 D33 0 H 3 B36 2 A35 1 D34 0 H 2 B37 1 A36 6 D35 0 N 2 B38 1 A37 6 D36 0 H 39 B39 2 A38 1 D37 0 H 39 B40 2 A39 1 D38 0 H 1 B41 2 A40 3 D39 0 N 1 B42 2 A41 3 D40 0 H 43 B43 1 A42 2 D41 0 C 43 B44 1 A43 2 D42 0 O 45 B45 43 A44 1 D43 0 C 45 B46 43 A45 1 D44 0 H 47 B47 45 A46 43 D45 0 H 47 B48 45 A47 43 D46 0 H 47 B49 45 A48 43 D47 0 Variables: B1 1.53237 B2 1.53706 B3 1.51044 B4 1.34473 B5 1.54163 B6 1.42777 B7 1.42796 B8 1.54686 B9 1.53744 B10 1.11427 B11 1.11352 B12 1.11466 B13 1.11525 B14 1.11544 B15 1.54468 B16 1.53329 B17 1.11472 B18 1.11308 B19 1.11463 B20 1.11618 B21 1.11712 B22 1.11555 B23 1.11895 B24 1.10391 B25 1.364 B26 1.21372 B27 1.37297 B28 1.41374 B29 1.5339 B30 1.11405 B31 1.11376 B32 1.1139 B33 1.11829 B34 1.11728 B35 1.11592 B36 1.11529 B37 1.11594 B38 1.443 B39 1.01957 B40 1.01862 B41 1.11199 B42 1.45008 B43 1.02141 B44 1.37931 B45 1.20707 B46 1.51669 B47 1.11391 B48 1.11376 B49 1.11381 A1 109.86446 A2 113.70531 A3 120.95694 A4 109.77774 A5 110.42659 A6 114.79543 A7 110.70552 A8 112.42433 A9 110.9612 A10 111.86834 A11 111.57767 A12 111.18149 A13 110.59844 A14 107.28989 A15 114.19347 A16 111.26903 A17 111.62532 A18 110.57458 A19 109.48366 A20 108.79877 A21 109.5795 A22 107.09925 A23 114.98063 A24 119.36872 A25 120.56876 A26 120.00508 A27 118.47817 A28 108.25862 A29 110.89988 A30 111.20422 A31 111.00594 A32 108.70897 A33 110.06764 A34 110.12292 A35 107.91276 A36 110.17289 A37 110.68404 A38 110.74656 A39 111.20843 A40 105.89 A41 120.43241 A42 117.02385 A43 125.75358 A44 125.25094 A45 114.68067 A46 111.20168 A47 109.69215 A48 110.22147 D1 49.73272 D2 -19.688 D3 -59.47703 D4 170.45002 D5 -75.40516 D6 106.22812 D7 -138.92008 D8 176.66455 D9 -63.31588 D10 57.23064 D11 -18.27923 D12 97.85547 D13 -130.73834 D14 172.79158 D15 -55.23303 D16 66.55476 D17 -174.78351 D18 -64.05026 D19 52.47475 D20 -14.03314 D21 -75.24451 D22 169.74497 D23 161.2634 D24 177.96024 D25 -0.62609 D26 174.20348 D27 170.36741 D28 -63.71982 D29 56.35022 D30 176.576 D31 -69.35843 D32 51.02979 D33 -70.24837 D34 172.59527 D35 60.74727 D36 -178.3355 D37 60.8575 D38 177.32375 D39 58.87142 D40 179.01369 D41 90. D42 -81.01532 D43 -5.3786 D44 174.20174 D45 178.35872 D46 -61.83511 D47 58.16113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5324 estimate D2E/DX2 ! ! R2 R(1,6) 1.5416 estimate D2E/DX2 ! ! R3 R(1,42) 1.112 estimate D2E/DX2 ! ! R4 R(1,43) 1.4501 estimate D2E/DX2 ! ! R5 R(2,3) 1.5371 estimate D2E/DX2 ! ! R6 R(2,38) 1.1159 estimate D2E/DX2 ! ! R7 R(2,39) 1.443 estimate D2E/DX2 ! ! R8 R(3,4) 1.5104 estimate D2E/DX2 ! ! R9 R(3,36) 1.1159 estimate D2E/DX2 ! ! R10 R(3,37) 1.1153 estimate D2E/DX2 ! ! R11 R(4,5) 1.3447 estimate D2E/DX2 ! ! R12 R(4,26) 1.364 estimate D2E/DX2 ! ! R13 R(5,6) 1.5106 estimate D2E/DX2 ! ! R14 R(5,25) 1.1039 estimate D2E/DX2 ! ! R15 R(6,7) 1.4278 estimate D2E/DX2 ! ! R16 R(6,24) 1.119 estimate D2E/DX2 ! ! R17 R(7,8) 1.428 estimate D2E/DX2 ! ! R18 R(8,9) 1.5469 estimate D2E/DX2 ! ! R19 R(8,16) 1.5447 estimate D2E/DX2 ! ! R20 R(8,23) 1.1155 estimate D2E/DX2 ! ! R21 R(9,10) 1.5374 estimate D2E/DX2 ! ! R22 R(9,14) 1.1153 estimate D2E/DX2 ! ! R23 R(9,15) 1.1154 estimate D2E/DX2 ! ! R24 R(10,11) 1.1143 estimate D2E/DX2 ! ! R25 R(10,12) 1.1135 estimate D2E/DX2 ! ! R26 R(10,13) 1.1147 estimate D2E/DX2 ! ! R27 R(16,17) 1.5333 estimate D2E/DX2 ! ! R28 R(16,21) 1.1162 estimate D2E/DX2 ! ! R29 R(16,22) 1.1171 estimate D2E/DX2 ! ! R30 R(17,18) 1.1147 estimate D2E/DX2 ! ! R31 R(17,19) 1.1131 estimate D2E/DX2 ! ! R32 R(17,20) 1.1146 estimate D2E/DX2 ! ! R33 R(26,27) 1.2137 estimate D2E/DX2 ! ! R34 R(26,28) 1.373 estimate D2E/DX2 ! ! R35 R(28,29) 1.4137 estimate D2E/DX2 ! ! R36 R(29,30) 1.5339 estimate D2E/DX2 ! ! R37 R(29,34) 1.1183 estimate D2E/DX2 ! ! R38 R(29,35) 1.1173 estimate D2E/DX2 ! ! R39 R(30,31) 1.114 estimate D2E/DX2 ! ! R40 R(30,32) 1.1138 estimate D2E/DX2 ! ! R41 R(30,33) 1.1139 estimate D2E/DX2 ! ! R42 R(39,40) 1.0196 estimate D2E/DX2 ! ! R43 R(39,41) 1.0186 estimate D2E/DX2 ! ! R44 R(43,44) 1.0214 estimate D2E/DX2 ! ! R45 R(43,45) 1.3793 estimate D2E/DX2 ! ! R46 R(45,46) 1.2071 estimate D2E/DX2 ! ! R47 R(45,47) 1.5167 estimate D2E/DX2 ! ! R48 R(47,48) 1.1139 estimate D2E/DX2 ! ! R49 R(47,49) 1.1138 estimate D2E/DX2 ! ! R50 R(47,50) 1.1138 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.7777 estimate D2E/DX2 ! ! A2 A(2,1,42) 105.89 estimate D2E/DX2 ! ! A3 A(2,1,43) 120.4324 estimate D2E/DX2 ! ! A4 A(6,1,42) 109.7007 estimate D2E/DX2 ! ! A5 A(6,1,43) 104.6348 estimate D2E/DX2 ! ! A6 A(42,1,43) 106.1254 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.8645 estimate D2E/DX2 ! ! A8 A(1,2,38) 110.1729 estimate D2E/DX2 ! ! A9 A(1,2,39) 110.684 estimate D2E/DX2 ! ! A10 A(3,2,38) 109.0996 estimate D2E/DX2 ! ! A11 A(3,2,39) 107.7371 estimate D2E/DX2 ! ! A12 A(38,2,39) 109.2316 estimate D2E/DX2 ! ! A13 A(2,3,4) 113.7053 estimate D2E/DX2 ! ! A14 A(2,3,36) 110.1229 estimate D2E/DX2 ! ! A15 A(2,3,37) 107.9128 estimate D2E/DX2 ! ! A16 A(4,3,36) 106.9362 estimate D2E/DX2 ! ! A17 A(4,3,37) 110.4326 estimate D2E/DX2 ! ! A18 A(36,3,37) 107.576 estimate D2E/DX2 ! ! A19 A(3,4,5) 120.9569 estimate D2E/DX2 ! ! A20 A(3,4,26) 119.3687 estimate D2E/DX2 ! ! A21 A(5,4,26) 119.6675 estimate D2E/DX2 ! ! A22 A(4,5,6) 123.2354 estimate D2E/DX2 ! ! A23 A(4,5,25) 121.7839 estimate D2E/DX2 ! ! A24 A(6,5,25) 114.9806 estimate D2E/DX2 ! ! A25 A(1,6,5) 114.8879 estimate D2E/DX2 ! ! A26 A(1,6,7) 110.4266 estimate D2E/DX2 ! ! A27 A(1,6,24) 107.0992 estimate D2E/DX2 ! ! A28 A(5,6,7) 113.7102 estimate D2E/DX2 ! ! A29 A(5,6,24) 104.4245 estimate D2E/DX2 ! ! A30 A(7,6,24) 105.4295 estimate D2E/DX2 ! ! A31 A(6,7,8) 114.7954 estimate D2E/DX2 ! ! A32 A(7,8,9) 110.7055 estimate D2E/DX2 ! ! A33 A(7,8,16) 107.2899 estimate D2E/DX2 ! ! A34 A(7,8,23) 109.5795 estimate D2E/DX2 ! ! A35 A(9,8,16) 112.445 estimate D2E/DX2 ! ! A36 A(9,8,23) 109.0051 estimate D2E/DX2 ! ! A37 A(16,8,23) 107.7391 estimate D2E/DX2 ! ! A38 A(8,9,10) 112.4243 estimate D2E/DX2 ! ! A39 A(8,9,14) 111.1815 estimate D2E/DX2 ! ! A40 A(8,9,15) 110.5984 estimate D2E/DX2 ! ! A41 A(10,9,14) 107.5451 estimate D2E/DX2 ! ! A42 A(10,9,15) 109.871 estimate D2E/DX2 ! ! A43 A(14,9,15) 104.9127 estimate D2E/DX2 ! ! A44 A(9,10,11) 110.9612 estimate D2E/DX2 ! ! A45 A(9,10,12) 111.8683 estimate D2E/DX2 ! ! A46 A(9,10,13) 111.5777 estimate D2E/DX2 ! ! A47 A(11,10,12) 107.477 estimate D2E/DX2 ! ! A48 A(11,10,13) 107.1682 estimate D2E/DX2 ! ! A49 A(12,10,13) 107.5555 estimate D2E/DX2 ! ! A50 A(8,16,17) 114.1935 estimate D2E/DX2 ! ! A51 A(8,16,21) 109.4837 estimate D2E/DX2 ! ! A52 A(8,16,22) 108.7988 estimate D2E/DX2 ! ! A53 A(17,16,21) 109.4906 estimate D2E/DX2 ! ! A54 A(17,16,22) 107.6872 estimate D2E/DX2 ! ! A55 A(21,16,22) 106.9224 estimate D2E/DX2 ! ! A56 A(16,17,18) 111.269 estimate D2E/DX2 ! ! A57 A(16,17,19) 111.6253 estimate D2E/DX2 ! ! A58 A(16,17,20) 110.5746 estimate D2E/DX2 ! ! A59 A(18,17,19) 108.8237 estimate D2E/DX2 ! ! A60 A(18,17,20) 107.6261 estimate D2E/DX2 ! ! A61 A(19,17,20) 106.7337 estimate D2E/DX2 ! ! A62 A(4,26,27) 120.5688 estimate D2E/DX2 ! ! A63 A(4,26,28) 120.0051 estimate D2E/DX2 ! ! A64 A(27,26,28) 119.4112 estimate D2E/DX2 ! ! A65 A(26,28,29) 118.4782 estimate D2E/DX2 ! ! A66 A(28,29,30) 108.2586 estimate D2E/DX2 ! ! A67 A(28,29,34) 108.709 estimate D2E/DX2 ! ! A68 A(28,29,35) 110.0676 estimate D2E/DX2 ! ! A69 A(30,29,34) 110.6686 estimate D2E/DX2 ! ! A70 A(30,29,35) 109.2405 estimate D2E/DX2 ! ! A71 A(34,29,35) 109.8754 estimate D2E/DX2 ! ! A72 A(29,30,31) 110.8999 estimate D2E/DX2 ! ! A73 A(29,30,32) 111.2042 estimate D2E/DX2 ! ! A74 A(29,30,33) 111.0059 estimate D2E/DX2 ! ! A75 A(31,30,32) 107.9009 estimate D2E/DX2 ! ! A76 A(31,30,33) 107.7147 estimate D2E/DX2 ! ! A77 A(32,30,33) 107.9678 estimate D2E/DX2 ! ! A78 A(2,39,40) 110.7466 estimate D2E/DX2 ! ! A79 A(2,39,41) 111.2084 estimate D2E/DX2 ! ! A80 A(40,39,41) 105.0935 estimate D2E/DX2 ! ! A81 A(1,43,44) 117.0239 estimate D2E/DX2 ! ! A82 A(1,43,45) 125.7536 estimate D2E/DX2 ! ! A83 A(44,43,45) 116.6525 estimate D2E/DX2 ! ! A84 A(43,45,46) 125.2509 estimate D2E/DX2 ! ! A85 A(43,45,47) 114.6807 estimate D2E/DX2 ! ! A86 A(46,45,47) 120.0671 estimate D2E/DX2 ! ! A87 A(45,47,48) 111.2017 estimate D2E/DX2 ! ! A88 A(45,47,49) 109.6922 estimate D2E/DX2 ! ! A89 A(45,47,50) 110.2215 estimate D2E/DX2 ! ! A90 A(48,47,49) 108.3279 estimate D2E/DX2 ! ! A91 A(48,47,50) 108.3626 estimate D2E/DX2 ! ! A92 A(49,47,50) 108.9789 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -59.477 estimate D2E/DX2 ! ! D2 D(6,1,2,38) 60.7473 estimate D2E/DX2 ! ! D3 D(6,1,2,39) -178.3355 estimate D2E/DX2 ! ! D4 D(42,1,2,3) 58.8714 estimate D2E/DX2 ! ! D5 D(42,1,2,38) 179.0957 estimate D2E/DX2 ! ! D6 D(42,1,2,39) -59.9871 estimate D2E/DX2 ! ! D7 D(43,1,2,3) 179.0137 estimate D2E/DX2 ! ! D8 D(43,1,2,38) -60.762 estimate D2E/DX2 ! ! D9 D(43,1,2,39) 60.1552 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 40.2244 estimate D2E/DX2 ! ! D11 D(2,1,6,7) 170.45 estimate D2E/DX2 ! ! D12 D(2,1,6,24) -75.2445 estimate D2E/DX2 ! ! D13 D(42,1,6,5) -75.739 estimate D2E/DX2 ! ! D14 D(42,1,6,7) 54.4866 estimate D2E/DX2 ! ! D15 D(42,1,6,24) 168.792 estimate D2E/DX2 ! ! D16 D(43,1,6,5) 170.7826 estimate D2E/DX2 ! ! D17 D(43,1,6,7) -58.9918 estimate D2E/DX2 ! ! D18 D(43,1,6,24) 55.3137 estimate D2E/DX2 ! ! D19 D(2,1,43,44) 90.0 estimate D2E/DX2 ! ! D20 D(2,1,43,45) -81.0153 estimate D2E/DX2 ! ! D21 D(6,1,43,44) -33.9868 estimate D2E/DX2 ! ! D22 D(6,1,43,45) 154.9979 estimate D2E/DX2 ! ! D23 D(42,1,43,44) -149.9743 estimate D2E/DX2 ! ! D24 D(42,1,43,45) 39.0104 estimate D2E/DX2 ! ! D25 D(1,2,3,4) 49.7327 estimate D2E/DX2 ! ! D26 D(1,2,3,36) -70.2484 estimate D2E/DX2 ! ! D27 D(1,2,3,37) 172.5953 estimate D2E/DX2 ! ! D28 D(38,2,3,4) -71.1404 estimate D2E/DX2 ! ! D29 D(38,2,3,36) 168.8785 estimate D2E/DX2 ! ! D30 D(38,2,3,37) 51.7221 estimate D2E/DX2 ! ! D31 D(39,2,3,4) 170.3876 estimate D2E/DX2 ! ! D32 D(39,2,3,36) 50.4065 estimate D2E/DX2 ! ! D33 D(39,2,3,37) -66.7499 estimate D2E/DX2 ! ! D34 D(1,2,39,40) 60.8575 estimate D2E/DX2 ! ! D35 D(1,2,39,41) 177.3237 estimate D2E/DX2 ! ! D36 D(3,2,39,40) -59.2812 estimate D2E/DX2 ! ! D37 D(3,2,39,41) 57.185 estimate D2E/DX2 ! ! D38 D(38,2,39,40) -177.6686 estimate D2E/DX2 ! ! D39 D(38,2,39,41) -61.2023 estimate D2E/DX2 ! ! D40 D(2,3,4,5) -19.688 estimate D2E/DX2 ! ! D41 D(2,3,4,26) 161.2634 estimate D2E/DX2 ! ! D42 D(36,3,4,5) 102.0798 estimate D2E/DX2 ! ! D43 D(36,3,4,26) -76.9688 estimate D2E/DX2 ! ! D44 D(37,3,4,5) -141.1573 estimate D2E/DX2 ! ! D45 D(37,3,4,26) 39.7941 estimate D2E/DX2 ! ! D46 D(3,4,5,6) -0.5147 estimate D2E/DX2 ! ! D47 D(3,4,5,25) 179.3737 estimate D2E/DX2 ! ! D48 D(26,4,5,6) 178.5311 estimate D2E/DX2 ! ! D49 D(26,4,5,25) -1.5805 estimate D2E/DX2 ! ! D50 D(3,4,26,27) 177.9602 estimate D2E/DX2 ! ! D51 D(3,4,26,28) -0.6261 estimate D2E/DX2 ! ! D52 D(5,4,26,27) -1.1008 estimate D2E/DX2 ! ! D53 D(5,4,26,28) -179.6871 estimate D2E/DX2 ! ! D54 D(4,5,6,1) -10.3596 estimate D2E/DX2 ! ! D55 D(4,5,6,7) -138.9651 estimate D2E/DX2 ! ! D56 D(4,5,6,24) 106.6414 estimate D2E/DX2 ! ! D57 D(25,5,6,1) 169.745 estimate D2E/DX2 ! ! D58 D(25,5,6,7) 41.1395 estimate D2E/DX2 ! ! D59 D(25,5,6,24) -73.254 estimate D2E/DX2 ! ! D60 D(1,6,7,8) -75.4052 estimate D2E/DX2 ! ! D61 D(5,6,7,8) 55.4422 estimate D2E/DX2 ! ! D62 D(24,6,7,8) 169.2366 estimate D2E/DX2 ! ! D63 D(6,7,8,9) 106.2281 estimate D2E/DX2 ! ! D64 D(6,7,8,16) -130.7383 estimate D2E/DX2 ! ! D65 D(6,7,8,23) -14.0331 estimate D2E/DX2 ! ! D66 D(7,8,9,10) -138.9201 estimate D2E/DX2 ! ! D67 D(7,8,9,14) -18.2792 estimate D2E/DX2 ! ! D68 D(7,8,9,15) 97.8555 estimate D2E/DX2 ! ! D69 D(16,8,9,10) 101.0859 estimate D2E/DX2 ! ! D70 D(16,8,9,14) -138.2732 estimate D2E/DX2 ! ! D71 D(16,8,9,15) -22.1385 estimate D2E/DX2 ! ! D72 D(23,8,9,10) -18.3165 estimate D2E/DX2 ! ! D73 D(23,8,9,14) 102.3243 estimate D2E/DX2 ! ! D74 D(23,8,9,15) -141.541 estimate D2E/DX2 ! ! D75 D(7,8,16,17) 172.7916 estimate D2E/DX2 ! ! D76 D(7,8,16,21) -64.0503 estimate D2E/DX2 ! ! D77 D(7,8,16,22) 52.4747 estimate D2E/DX2 ! ! D78 D(9,8,16,17) -65.2549 estimate D2E/DX2 ! ! D79 D(9,8,16,21) 57.9033 estimate D2E/DX2 ! ! D80 D(9,8,16,22) 174.4283 estimate D2E/DX2 ! ! D81 D(23,8,16,17) 54.8826 estimate D2E/DX2 ! ! D82 D(23,8,16,21) 178.0408 estimate D2E/DX2 ! ! D83 D(23,8,16,22) -65.4342 estimate D2E/DX2 ! ! D84 D(8,9,10,11) 176.6646 estimate D2E/DX2 ! ! D85 D(8,9,10,12) -63.3159 estimate D2E/DX2 ! ! D86 D(8,9,10,13) 57.2306 estimate D2E/DX2 ! ! D87 D(14,9,10,11) 53.9522 estimate D2E/DX2 ! ! D88 D(14,9,10,12) 173.9717 estimate D2E/DX2 ! ! D89 D(14,9,10,13) -65.4817 estimate D2E/DX2 ! ! D90 D(15,9,10,11) -59.7048 estimate D2E/DX2 ! ! D91 D(15,9,10,12) 60.3148 estimate D2E/DX2 ! ! D92 D(15,9,10,13) -179.1387 estimate D2E/DX2 ! ! D93 D(8,16,17,18) -55.233 estimate D2E/DX2 ! ! D94 D(8,16,17,19) 66.5548 estimate D2E/DX2 ! ! D95 D(8,16,17,20) -174.7835 estimate D2E/DX2 ! ! D96 D(21,16,17,18) -178.3874 estimate D2E/DX2 ! ! D97 D(21,16,17,19) -56.5996 estimate D2E/DX2 ! ! D98 D(21,16,17,20) 62.0621 estimate D2E/DX2 ! ! D99 D(22,16,17,18) 65.7027 estimate D2E/DX2 ! ! D100 D(22,16,17,19) -172.5095 estimate D2E/DX2 ! ! D101 D(22,16,17,20) -53.8478 estimate D2E/DX2 ! ! D102 D(4,26,28,29) 174.2035 estimate D2E/DX2 ! ! D103 D(27,26,28,29) -4.3992 estimate D2E/DX2 ! ! D104 D(26,28,29,30) 170.3674 estimate D2E/DX2 ! ! D105 D(26,28,29,34) -69.3584 estimate D2E/DX2 ! ! D106 D(26,28,29,35) 51.0298 estimate D2E/DX2 ! ! D107 D(28,29,30,31) -63.7198 estimate D2E/DX2 ! ! D108 D(28,29,30,32) 56.3502 estimate D2E/DX2 ! ! D109 D(28,29,30,33) 176.576 estimate D2E/DX2 ! ! D110 D(34,29,30,31) 177.2375 estimate D2E/DX2 ! ! D111 D(34,29,30,32) -62.6924 estimate D2E/DX2 ! ! D112 D(34,29,30,33) 57.5333 estimate D2E/DX2 ! ! D113 D(35,29,30,31) 56.1379 estimate D2E/DX2 ! ! D114 D(35,29,30,32) 176.2079 estimate D2E/DX2 ! ! D115 D(35,29,30,33) -63.5663 estimate D2E/DX2 ! ! D116 D(1,43,45,46) -5.3786 estimate D2E/DX2 ! ! D117 D(1,43,45,47) 174.2017 estimate D2E/DX2 ! ! D118 D(44,43,45,46) -176.4236 estimate D2E/DX2 ! ! D119 D(44,43,45,47) 3.1568 estimate D2E/DX2 ! ! D120 D(43,45,47,48) 178.3587 estimate D2E/DX2 ! ! D121 D(43,45,47,49) -61.8351 estimate D2E/DX2 ! ! D122 D(43,45,47,50) 58.1611 estimate D2E/DX2 ! ! D123 D(46,45,47,48) -2.0373 estimate D2E/DX2 ! ! D124 D(46,45,47,49) 117.7689 estimate D2E/DX2 ! ! D125 D(46,45,47,50) -122.2349 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 277 maximum allowed number of steps= 300. 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 1.532369 3 6 0 1.445604 0.000000 2.054657 4 6 0 2.320466 1.055281 1.420278 5 6 0 1.982718 1.620519 0.247793 6 6 0 0.736782 1.249661 -0.521644 7 8 0 0.939403 1.156252 -1.931877 8 6 0 1.976506 0.258922 -2.329738 9 6 0 1.379281 -1.033835 -2.933793 10 6 0 2.128439 -2.295784 -2.475585 11 1 0 1.642630 -3.215184 -2.875939 12 1 0 3.186642 -2.298724 -2.822168 13 1 0 2.138262 -2.385987 -1.364619 14 1 0 0.308555 -1.155579 -2.646541 15 1 0 1.373261 -0.980032 -4.047914 16 6 0 2.879071 1.014877 -3.329706 17 6 0 4.149155 0.254311 -3.728971 18 1 0 4.744732 -0.036776 -2.832781 19 1 0 3.911628 -0.661519 -4.315303 20 1 0 4.799221 0.889114 -4.374611 21 1 0 2.291861 1.265670 -4.245207 22 1 0 3.193705 1.983112 -2.869834 23 1 0 2.599869 -0.008232 -1.444021 24 1 0 0.049929 2.121015 -0.376644 25 1 0 2.606625 2.400097 -0.222973 26 6 0 3.478919 1.424112 2.038691 27 8 0 4.216493 2.242929 1.530125 28 8 0 3.833694 0.846793 3.232800 29 6 0 5.097633 1.159512 3.783549 30 6 0 5.154199 0.594187 5.208354 31 1 0 4.397655 1.086280 5.861491 32 1 0 4.952080 -0.501054 5.215500 33 1 0 6.156356 0.761654 5.664882 34 1 0 5.891309 0.698971 3.144372 35 1 0 5.235823 2.267564 3.821336 36 1 0 1.926996 -0.986151 1.852082 37 1 0 1.410628 0.136768 3.160975 38 1 0 -0.527287 0.905087 1.917204 39 7 0 -0.651568 -1.182338 2.042057 40 1 0 -0.164460 -2.023833 1.735237 41 1 0 -0.617410 -1.212224 3.059664 42 1 0 0.552889 -0.915502 -0.304453 43 7 0 -1.250112 -0.021522 -0.734496 44 1 0 -1.665867 0.881349 -0.969568 45 6 0 -2.014404 -1.140469 -0.991990 46 8 0 -1.702965 -2.274537 -0.720112 47 6 0 -3.344855 -0.857937 -1.663121 48 1 0 -3.899926 -1.801220 -1.870240 49 1 0 -3.972358 -0.220902 -0.999120 50 1 0 -3.183844 -0.326348 -2.628555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532369 0.000000 3 C 2.512247 1.537061 0.000000 4 C 2.918111 2.551616 1.510443 0.000000 5 C 2.572674 2.864854 2.485826 1.344726 0.000000 6 C 1.541627 2.514651 2.949815 2.513344 1.510604 7 O 2.439579 3.770995 4.181580 3.626910 2.460694 8 C 3.066153 4.346204 4.424005 3.849041 2.915073 9 C 3.402700 4.787258 5.094884 4.920179 4.187149 10 C 3.991165 5.085723 5.124449 5.142398 4.772364 11 H 4.615914 5.698142 5.889567 6.095392 5.766921 12 H 4.837711 5.865221 5.665577 5.477039 5.121968 13 H 3.482425 4.319449 4.226601 4.430708 4.321592 14 H 2.904264 4.346707 4.972877 5.047247 4.345885 15 H 4.385421 5.829740 6.181186 5.911076 5.058399 16 C 4.517296 5.740975 5.663582 4.782888 3.737479 17 C 5.584388 6.705361 6.389383 5.522719 4.730183 18 H 5.526164 6.447354 5.896834 5.015792 4.457049 19 H 5.861764 7.066379 6.862599 6.194843 5.454378 20 H 6.554408 7.662601 7.305665 6.304964 5.462075 21 H 4.987618 6.343102 6.481231 5.669462 4.517581 22 H 4.729528 5.788944 5.589204 4.475318 3.364158 23 H 2.973984 3.951997 3.684174 3.068115 2.428155 24 H 2.154776 2.854038 3.515372 3.085459 2.091911 25 H 3.550307 3.954262 3.506570 2.142590 1.103913 26 C 4.276358 3.793064 2.482483 1.363996 2.341903 27 O 5.015060 4.775934 3.603289 2.239976 2.649815 28 O 5.085791 4.278520 2.794290 2.370351 3.596531 29 C 6.453338 5.691936 4.203671 3.648091 4.734637 30 C 7.351583 6.358592 4.904339 4.753122 5.976522 31 H 7.407864 6.265833 4.938278 4.903065 6.134406 32 H 7.209410 6.191898 4.747353 4.873528 6.164114 33 H 8.400698 7.453757 5.983730 5.728607 6.892152 34 H 6.714400 6.147734 4.630371 3.981254 4.951415 35 H 6.867190 6.147769 4.756970 3.966613 4.875610 36 H 2.848862 2.188155 1.115916 2.123374 3.061303 37 H 3.464151 2.158919 1.115289 2.168294 3.318951 38 H 2.184694 1.115936 2.174943 2.894684 3.098210 39 N 2.447950 1.442999 2.407532 3.771807 4.244391 40 H 2.670954 2.040613 2.605808 3.969256 4.483766 41 H 3.348466 2.045314 2.595294 4.057127 4.763582 42 H 1.111990 2.125499 2.683372 3.159590 2.963239 43 N 1.450078 2.588807 3.879010 4.307155 3.756645 44 H 2.119422 3.132344 4.427636 4.651072 3.916697 45 C 2.518440 3.425038 4.749146 5.425076 5.013692 46 O 2.931240 3.625918 4.773505 5.644196 5.449088 47 C 3.832764 4.704813 6.124248 6.727823 6.178783 48 H 4.685255 5.480106 6.871964 7.594760 7.127402 49 H 4.102032 4.715598 6.223236 6.861615 6.356772 50 H 4.141578 5.249444 6.593236 6.971325 6.225515 6 7 8 9 10 6 C 0.000000 7 O 1.427774 0.000000 8 C 2.405761 1.427962 0.000000 9 C 3.383138 2.448225 1.546861 0.000000 10 C 4.280745 3.691339 2.563373 1.537436 0.000000 11 H 5.128168 4.527166 3.532594 2.197950 1.114266 12 H 4.887255 4.216581 2.872015 2.208837 1.113518 13 H 3.986564 3.782394 2.820136 2.206054 1.114665 14 H 3.237861 2.500655 2.209805 1.115253 2.154362 15 H 4.220334 3.038018 2.202508 1.115435 2.184884 16 C 3.539737 2.395041 1.544677 2.569696 3.500493 17 C 4.787689 3.787553 2.584237 3.156554 3.486726 18 H 4.802077 4.088456 2.829058 3.511494 3.475010 19 H 5.303217 4.221271 2.921366 2.908603 3.038939 20 H 5.610593 4.575642 3.542085 4.179674 4.569787 21 H 4.035276 2.681904 2.186781 2.800059 3.980230 22 H 3.476840 2.577856 2.178557 3.521107 4.427096 23 H 2.429849 2.085946 1.115548 2.181998 2.553286 24 H 1.118950 2.034867 3.315670 4.273086 5.313556 25 H 2.215631 2.692050 3.069225 4.543876 5.230127 26 C 3.755671 4.720838 4.764251 5.930901 6.003342 27 O 4.159895 4.889340 4.883889 6.222019 6.403562 28 O 4.883546 5.928456 5.893774 6.898389 6.735677 29 C 6.128608 7.068025 6.922772 7.984960 7.741572 30 C 7.264716 8.310435 8.187366 9.121130 8.749289 31 H 7.360237 8.526487 8.581533 9.537425 9.278713 32 H 7.331341 8.362610 8.146301 8.914018 8.387299 33 H 8.239117 9.224048 9.035366 9.999072 9.583279 34 H 6.349180 7.106250 6.744273 7.765636 7.396733 35 H 6.335533 7.265928 7.245240 8.450084 8.374437 36 H 3.471317 4.459101 4.363517 4.817351 4.525972 37 H 3.905673 5.215223 5.521148 6.206246 6.180887 38 H 2.768498 4.126705 4.972226 5.561168 6.049385 39 N 3.796669 4.877740 5.300622 5.376382 5.420082 40 H 4.076948 4.977869 5.130178 5.016280 4.802328 41 H 4.551975 5.740107 6.159409 6.319820 6.273178 42 H 2.183785 2.662718 2.740025 2.758687 3.016844 43 N 2.368324 2.759502 3.610333 3.574268 4.429251 44 H 2.471641 2.790886 3.937557 4.098662 5.172912 45 C 3.674639 3.857887 4.435677 3.911402 4.549611 46 O 4.290889 4.496754 4.748455 3.992489 4.214475 47 C 4.733360 4.741735 5.478013 4.895202 5.717031 48 H 5.711886 5.671820 6.244019 5.439673 6.078834 49 H 4.956464 5.185749 6.114717 5.748379 6.610962 50 H 4.721672 4.436736 5.202023 4.627723 5.667666 11 12 13 14 15 11 H 0.000000 12 H 1.796320 0.000000 13 H 1.793685 1.797544 0.000000 14 H 2.464620 3.101776 2.550502 0.000000 15 H 2.538107 2.555337 3.124421 1.768689 0.000000 16 C 4.430362 3.366325 3.997029 3.432950 2.600567 17 C 4.364370 2.875189 4.074926 4.231980 3.054655 18 H 4.441528 2.746664 3.803679 4.578872 3.705819 19 H 3.706929 2.331415 3.850344 4.001374 2.572208 20 H 5.390301 3.895228 5.183342 5.228104 3.916329 21 H 4.730163 3.940885 4.653598 3.514496 2.434323 22 H 5.424772 4.282107 4.740111 4.269114 3.671800 23 H 3.640225 2.736777 2.423449 2.830650 3.037963 24 H 6.103949 5.945894 5.064612 3.994420 4.984569 25 H 6.284815 5.401032 4.942602 4.878283 5.251346 26 C 7.003472 6.129673 5.281736 6.217509 6.874625 27 O 7.471892 6.374140 5.841699 6.653299 7.041731 28 O 7.656181 6.853874 5.870402 7.141622 7.899356 29 C 8.684687 7.697192 6.916073 8.345117 8.931987 30 C 9.601990 8.759537 7.821846 9.393686 10.121865 31 H 10.121039 9.398443 8.329355 9.702231 10.564701 32 H 9.153707 8.423330 7.400575 9.154366 9.942243 33 H 10.446750 9.498165 8.687152 10.341776 10.965850 34 H 8.343622 7.204234 6.628222 8.254767 8.657989 35 H 9.371502 8.317828 7.625257 8.822093 9.348335 36 H 5.234848 5.015792 3.514447 4.783897 5.925927 37 H 6.908961 6.699541 5.232088 6.050783 7.294979 38 H 6.682769 6.820508 5.357862 5.076687 6.538226 39 N 5.795040 6.295940 4.564796 4.785970 6.420950 40 H 5.093901 5.663513 3.878503 4.491947 6.074449 41 H 6.659655 7.088529 5.342820 5.781124 7.384737 42 H 3.617819 3.897287 2.408254 2.367005 3.832841 43 N 4.811778 5.406367 4.179573 2.715040 4.333540 44 H 5.600177 6.090306 5.030203 3.295399 4.709273 45 C 4.607342 5.634003 4.351414 2.852001 4.565160 46 O 4.089672 5.322357 3.896516 3.001569 4.713086 47 C 5.648233 6.788203 5.699878 3.795143 5.287983 48 H 5.807809 7.167504 6.087472 4.327910 5.763950 49 H 6.634475 7.674121 6.493140 4.681222 6.200570 50 H 5.630401 6.671645 5.845038 3.589540 4.817582 16 17 18 19 20 16 C 0.000000 17 C 1.533294 0.000000 18 H 2.198545 1.114720 0.000000 19 H 2.201790 1.113081 1.811694 0.000000 20 H 2.189662 1.114635 1.799300 1.787680 0.000000 21 H 1.116179 2.176899 3.115748 2.518455 2.538777 22 H 1.117120 2.154010 2.546960 3.098204 2.457410 23 H 2.163449 2.773124 2.555369 3.223625 3.772365 24 H 4.236527 5.614832 5.721001 6.178046 6.329067 25 H 3.412455 4.390424 4.161845 5.274817 4.932205 26 C 5.417285 5.923140 5.240966 6.701518 6.569617 27 O 5.187945 5.622921 4.950864 6.534355 6.085910 28 O 6.633705 6.994056 6.196932 7.697723 7.668555 29 C 7.452605 7.626071 6.732865 8.385354 8.168092 30 C 8.845996 9.000078 8.076239 9.686115 9.594071 31 H 9.316077 9.629688 8.773374 10.337222 10.245872 32 H 8.922777 9.012149 8.064328 9.588769 9.691551 33 H 9.576395 9.619290 8.651038 10.328036 10.131608 34 H 7.147521 7.104623 6.130442 7.836888 7.600257 35 H 7.632883 7.889308 7.058926 8.748595 8.322517 36 H 5.635733 6.133914 5.548774 6.486971 7.109008 37 H 6.712402 7.415168 6.860866 7.923825 8.296604 38 H 6.256628 7.360158 7.158468 7.810402 8.243718 39 N 6.793305 7.643015 7.361821 7.842833 8.670388 40 H 6.644583 7.324943 6.993951 7.421551 8.393665 41 H 7.616390 8.423564 8.053270 8.672116 9.435250 42 H 4.276638 5.101854 4.973545 5.237609 6.152573 43 N 4.985919 6.180215 6.351471 6.314692 7.118576 44 H 5.122943 6.466991 6.738716 6.684522 7.306965 45 C 5.835797 6.886650 7.091726 6.811142 7.873170 46 O 6.214924 7.049513 7.144491 6.859365 8.102004 47 C 6.709857 7.852708 8.214854 7.728466 8.759585 48 H 7.484333 8.512802 8.875238 8.264238 9.443777 49 H 7.341721 8.581195 8.909763 8.564371 9.463967 50 H 6.248955 7.437807 7.936491 7.300903 8.261682 21 22 23 24 25 21 H 0.000000 22 H 1.794352 0.000000 23 H 3.092627 2.520126 0.000000 24 H 4.552325 4.014765 3.489295 0.000000 25 H 4.190987 2.743066 2.700195 2.576469 0.000000 26 C 6.396999 4.948479 3.866991 4.251763 2.613153 27 O 6.165526 4.524736 4.065310 4.583763 2.385315 28 O 7.646784 6.240429 4.911827 5.382250 3.982565 29 C 8.505560 6.969272 5.910155 6.611430 4.878154 30 C 9.900186 8.427915 7.151335 7.718612 6.265042 31 H 10.325303 8.859448 7.602663 7.673833 6.477237 32 H 9.985142 8.639189 7.079900 7.885328 6.595061 33 H 10.648860 9.116504 7.986102 8.696916 7.067668 34 H 8.239117 6.715412 5.690963 6.967172 5.002199 35 H 8.645220 7.001636 6.312803 6.673680 4.825628 36 H 6.510051 5.719927 3.503338 4.259705 4.029197 37 H 7.543376 6.554312 4.758288 4.278257 4.243132 38 H 6.786231 6.158219 4.680928 2.659586 4.078826 39 N 7.361128 6.995203 4.909491 4.153836 5.346029 40 H 7.253968 6.967033 4.670314 4.656798 5.575361 41 H 8.244086 7.739103 5.664243 4.833636 5.849698 42 H 4.828154 4.685835 2.512345 3.078736 3.900983 43 N 5.150488 5.322193 3.914837 2.531528 4.582610 44 H 5.151808 5.332948 4.383259 2.198247 4.595453 45 C 5.909048 6.356686 4.772610 3.908632 5.872045 46 O 6.396718 6.835661 4.916764 4.744628 6.377454 47 C 6.553583 7.230524 6.009138 4.696141 6.936060 48 H 7.306470 8.101849 6.756019 5.763342 7.918318 49 H 7.210231 7.727206 6.590700 4.695834 7.124259 50 H 5.927178 6.787117 5.912331 4.638748 6.837387 26 27 28 29 30 26 C 0.000000 27 O 1.213720 0.000000 28 O 1.372975 2.234913 0.000000 29 C 2.394739 2.651060 1.413739 0.000000 30 C 3.679959 4.138479 2.389635 1.533904 0.000000 31 H 3.946137 4.486801 2.699151 2.193895 1.114048 32 H 3.996070 4.653227 2.645482 2.197532 1.113758 33 H 4.555961 4.801402 3.364079 2.195132 1.113904 34 H 2.750997 2.791883 2.064813 1.118288 2.194159 35 H 2.641201 2.507845 2.081089 1.117276 2.175010 36 H 2.872744 3.971450 2.983549 4.288050 4.916998 37 H 2.682276 3.868910 2.525974 3.876546 4.291307 38 H 4.041514 4.943997 4.555475 5.931922 6.573250 39 N 4.884109 5.974324 5.064861 6.447508 6.847511 40 H 5.025397 6.118830 5.144747 6.482197 6.870568 41 H 4.977205 6.135486 4.907327 6.229836 6.418058 42 H 4.418798 5.173331 5.136295 6.455396 7.337728 43 N 5.669582 6.335615 6.506804 7.880446 8.758525 44 H 5.984400 6.534870 6.921436 8.271301 9.206654 45 C 6.777810 7.525459 7.483203 8.869992 9.635464 46 O 6.938510 7.778885 7.484839 8.850072 9.507733 47 C 8.091666 8.774176 8.854813 10.247531 11.025413 48 H 8.951529 9.684724 9.636486 11.031197 11.739746 49 H 8.213155 8.917670 8.943354 10.346217 11.067572 50 H 8.321041 8.869092 9.218329 10.578550 11.479873 31 32 33 34 35 31 H 0.000000 32 H 1.801199 0.000000 33 H 1.799185 1.801848 0.000000 34 H 3.124700 2.571339 2.535183 0.000000 35 H 2.502037 3.112788 2.552217 1.829871 0.000000 36 H 5.145336 4.549619 5.956488 4.497269 5.041127 37 H 4.137232 4.143642 5.402034 4.515845 4.428147 38 H 6.312312 6.548240 7.663991 6.538104 6.220571 39 N 6.725277 6.475782 7.953100 6.896641 7.051881 40 H 6.892870 6.372603 7.946934 6.787611 7.206314 41 H 6.187425 6.014367 7.521121 6.784045 6.851964 42 H 7.537123 7.070681 8.357312 6.557412 7.005992 43 N 8.753944 8.608112 9.819428 8.158715 8.250023 44 H 9.136283 9.163150 10.257555 8.606316 8.515145 45 C 9.645886 9.352737 10.709498 9.110068 9.346047 46 O 9.582805 9.092104 10.571449 9.024909 9.455275 47 C 10.970242 10.783409 12.107671 10.528185 10.652514 48 H 11.703297 11.412981 12.824788 11.281204 11.506996 49 H 10.901093 10.878675 12.164094 10.738093 10.687370 50 H 11.469766 11.302786 12.538110 10.804461 10.918804 36 37 38 39 40 36 H 0.000000 37 H 1.800218 0.000000 38 H 3.099117 2.427508 0.000000 39 N 2.592985 2.691592 2.094845 0.000000 40 H 2.337653 3.030153 2.956912 1.019572 0.000000 41 H 2.825485 2.437823 2.407559 1.018618 1.618017 42 H 2.558086 3.721852 3.068727 2.651043 2.429675 43 N 4.208908 4.720094 2.900447 3.068386 3.359683 44 H 4.935375 5.203903 3.103286 3.789128 4.243851 45 C 4.862838 5.532567 3.854767 3.326337 3.411802 46 O 4.631710 5.529167 4.295074 3.150859 2.908365 47 C 6.337625 6.846601 4.885250 4.592099 4.798235 48 H 6.962258 7.567754 5.748350 5.122588 5.196414 49 H 6.596767 6.812552 4.652023 4.604429 5.022684 50 H 6.828773 7.405559 5.407186 5.381427 5.571428 41 42 43 44 45 41 H 0.000000 42 H 3.574203 0.000000 43 N 4.026628 2.057899 0.000000 44 H 4.660152 2.931540 1.021414 0.000000 45 C 4.286332 2.667267 1.379307 2.051762 0.000000 46 O 4.073529 2.666201 2.298121 3.165947 1.207072 47 C 5.465269 4.128159 2.439238 2.514981 1.516687 48 H 5.951956 4.802473 3.388031 3.605330 2.182454 49 H 5.358369 4.630647 2.742335 2.556508 2.163155 50 H 6.302951 4.439789 2.723912 2.552454 2.169960 46 47 48 49 50 46 O 0.000000 47 C 2.364703 0.000000 48 H 2.524571 1.113905 0.000000 49 H 3.073338 1.113765 1.805963 0.000000 50 H 3.103320 1.113811 1.806395 1.813265 0.000000 Stoichiometry C16H28N2O4 Framework group C1[X(C16H28N2O4)] Deg. of freedom 144 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 1.090088 -1.016419 -0.338630 2 6 0 0.015535 -2.105905 -0.257941 3 6 0 -1.313212 -1.494941 0.215039 4 6 0 -1.719823 -0.258392 -0.551153 5 6 0 -0.816823 0.448048 -1.253879 6 6 0 0.646816 0.081341 -1.326074 7 8 0 1.524623 1.204764 -1.249164 8 6 0 1.341811 2.029909 -0.098168 9 6 0 2.492529 1.819528 0.913942 10 6 0 1.994060 1.774354 2.367626 11 1 0 2.832594 1.562444 3.070153 12 1 0 1.533282 2.739294 2.678265 13 1 0 1.231461 0.974823 2.514834 14 1 0 3.035030 0.865690 0.714754 15 1 0 3.264086 2.617297 0.802316 16 6 0 1.249411 3.491021 -0.590751 17 6 0 0.877604 4.500237 0.502058 18 1 0 -0.073188 4.215065 1.009278 19 1 0 1.680333 4.589909 1.267913 20 1 0 0.735732 5.515920 0.065401 21 1 0 2.218444 3.788314 -1.058135 22 1 0 0.470664 3.553141 -1.389282 23 1 0 0.373763 1.775396 0.394329 24 1 0 0.780363 -0.330728 -2.357778 25 1 0 -1.100806 1.347834 -1.826907 26 6 0 -3.018795 0.155877 -0.511944 27 8 0 -3.361953 1.166880 -1.089208 28 8 0 -3.945216 -0.556554 0.208643 29 6 0 -5.252671 -0.032656 0.330094 30 6 0 -6.145370 -1.109572 0.959539 31 1 0 -6.225081 -1.998933 0.293367 32 1 0 -5.736657 -1.450271 1.937973 33 1 0 -7.175436 -0.722864 1.133331 34 1 0 -5.215515 0.877723 0.978474 35 1 0 -5.653594 0.234975 -0.677843 36 1 0 -1.240329 -1.202332 1.289439 37 1 0 -2.100574 -2.280520 0.132603 38 1 0 -0.133937 -2.573960 -1.259886 39 7 0 0.393295 -3.125073 0.691185 40 1 0 0.498604 -2.728274 1.624452 41 1 0 -0.335413 -3.830772 0.783682 42 1 0 1.168802 -0.590002 0.685331 43 7 0 2.442968 -1.347563 -0.742097 44 1 0 2.654503 -1.299490 -1.740210 45 6 0 3.417601 -1.886400 0.071681 46 8 0 3.308638 -2.073381 1.259194 47 6 0 4.702041 -2.262143 -0.642021 48 1 0 5.457274 -2.662827 0.072024 49 1 0 4.491853 -3.045305 -1.405533 50 1 0 5.136346 -1.370094 -1.148184 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3391393 0.1745495 0.1331053 Standard basis: 6-31G(d) (6D, 7F) There are 386 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 386 basis functions, 728 primitive gaussians, 386 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1979.2050495068 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 386 RedAO= T NBF= 386 NBsUse= 386 1.00D-06 NBFU= 386 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess 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) 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) The electronic state of the initial guess is 1-A. 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) = -1036.93542423 A.U. after 15 cycles Convg = 0.8741D-08 -V/T = 2.0095 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.18678 -19.14962 -19.12220 -19.10222 -14.35320 Alpha occ. eigenvalues -- -14.30809 -10.30420 -10.27788 -10.25738 -10.24799 Alpha occ. eigenvalues -- -10.23474 -10.23176 -10.22428 -10.21444 -10.20499 Alpha occ. eigenvalues -- -10.19881 -10.19279 -10.18788 -10.18338 -10.18078 Alpha occ. eigenvalues -- -10.17884 -10.17760 -1.09875 -1.03705 -1.02663 Alpha occ. eigenvalues -- -1.00926 -0.92469 -0.89155 -0.84221 -0.79886 Alpha occ. eigenvalues -- -0.77547 -0.75795 -0.74172 -0.73109 -0.71950 Alpha occ. eigenvalues -- -0.67546 -0.66804 -0.63005 -0.61586 -0.60376 Alpha occ. eigenvalues -- -0.58975 -0.57315 -0.56389 -0.53929 -0.52768 Alpha occ. eigenvalues -- -0.50869 -0.49375 -0.49088 -0.48390 -0.46930 Alpha occ. eigenvalues -- -0.46329 -0.45493 -0.44886 -0.44243 -0.43892 Alpha occ. eigenvalues -- -0.43339 -0.42567 -0.42075 -0.41228 -0.40581 Alpha occ. eigenvalues -- -0.40160 -0.40030 -0.39580 -0.39123 -0.38653 Alpha occ. eigenvalues -- -0.37917 -0.37509 -0.36969 -0.36708 -0.36276 Alpha occ. eigenvalues -- -0.35603 -0.35182 -0.34598 -0.34197 -0.33716 Alpha occ. eigenvalues -- -0.32842 -0.31558 -0.30995 -0.29600 -0.26839 Alpha occ. eigenvalues -- -0.26744 -0.25167 -0.24802 -0.23811 -0.22441 Alpha virt. eigenvalues -- -0.05968 0.03783 0.06406 0.07236 0.08238 Alpha virt. eigenvalues -- 0.08448 0.09590 0.09948 0.10595 0.11390 Alpha virt. eigenvalues -- 0.12044 0.12334 0.12952 0.13074 0.13905 Alpha virt. eigenvalues -- 0.14517 0.14595 0.14839 0.14934 0.15783 Alpha virt. eigenvalues -- 0.15861 0.16705 0.16993 0.17287 0.17547 Alpha virt. eigenvalues -- 0.17866 0.18232 0.18620 0.18820 0.19555 Alpha virt. eigenvalues -- 0.19620 0.20203 0.21811 0.21999 0.22436 Alpha virt. eigenvalues -- 0.23832 0.24016 0.24604 0.24981 0.25458 Alpha virt. eigenvalues -- 0.26612 0.27034 0.28144 0.29170 0.29246 Alpha virt. eigenvalues -- 0.29784 0.32212 0.32339 0.35046 0.37433 Alpha virt. eigenvalues -- 0.38829 0.43983 0.46149 0.50870 0.51317 Alpha virt. eigenvalues -- 0.51780 0.52175 0.53050 0.53203 0.53779 Alpha virt. eigenvalues -- 0.54117 0.54456 0.54920 0.55117 0.55501 Alpha virt. eigenvalues -- 0.56501 0.57331 0.57727 0.58479 0.59256 Alpha virt. eigenvalues -- 0.60017 0.60778 0.61319 0.62104 0.63567 Alpha virt. eigenvalues -- 0.64297 0.64485 0.65186 0.66325 0.66874 Alpha virt. eigenvalues -- 0.67144 0.68064 0.69122 0.69559 0.70355 Alpha virt. eigenvalues -- 0.70879 0.71203 0.72460 0.73447 0.73995 Alpha virt. eigenvalues -- 0.74230 0.75448 0.76531 0.76920 0.79271 Alpha virt. eigenvalues -- 0.80113 0.81364 0.81948 0.82802 0.83397 Alpha virt. eigenvalues -- 0.84129 0.84573 0.85429 0.85462 0.86504 Alpha virt. eigenvalues -- 0.86691 0.86810 0.87344 0.87843 0.88247 Alpha virt. eigenvalues -- 0.88580 0.89235 0.89555 0.89667 0.90332 Alpha virt. eigenvalues -- 0.90741 0.91239 0.91555 0.92288 0.92990 Alpha virt. eigenvalues -- 0.93202 0.94091 0.94585 0.94648 0.95124 Alpha virt. eigenvalues -- 0.96595 0.98423 0.98724 0.99395 1.00373 Alpha virt. 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0.000039 -0.002742 6 C -0.000059 -0.003928 0.002115 0.000122 -0.000184 -0.031257 7 O 0.000000 0.000006 -0.000024 0.000000 0.000001 -0.004802 8 C -0.000001 0.000010 -0.000002 -0.000004 0.000000 0.003170 9 C 0.000000 -0.000003 0.000002 -0.000007 0.000000 -0.001243 10 C 0.000000 -0.000001 0.000000 -0.000003 0.000000 0.000893 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000072 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000025 13 H -0.000001 0.000001 -0.000012 0.000048 0.000000 0.004748 14 H 0.000000 -0.000003 -0.000003 -0.000003 0.000000 -0.001192 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000094 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000015 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000004 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000002 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000004 23 H 0.000007 0.000001 0.000004 -0.000002 0.000000 0.001904 24 H 0.000058 0.003999 -0.000173 0.000004 0.000006 0.005117 25 H -0.000142 -0.000034 0.000006 -0.000001 0.000000 -0.000012 26 C -0.007486 -0.000557 -0.000244 -0.000019 -0.000015 -0.000241 27 O 0.000056 0.000000 0.000000 0.000000 0.000000 0.000000 28 O 0.006522 0.000005 0.000002 0.000000 -0.000003 0.000001 29 C -0.000161 0.000000 0.000000 0.000000 0.000000 0.000000 30 C 0.000011 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 0.000062 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 0.000007 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 H 0.000037 0.000000 0.000000 0.000000 0.000000 0.000000 35 H -0.000009 0.000000 0.000000 0.000000 0.000000 0.000000 36 H -0.031677 0.005553 -0.002936 0.007579 -0.000707 0.004526 37 H 0.568085 -0.005169 -0.000040 -0.000337 0.005278 -0.000041 38 H -0.005169 0.631842 -0.039396 0.006654 -0.005073 0.006169 39 N -0.000040 -0.039396 6.890722 0.314012 0.311539 -0.003575 40 H -0.000337 0.006654 0.314012 0.446160 -0.033632 0.006175 41 H 0.005278 -0.005073 0.311539 -0.033632 0.469105 -0.000156 42 H -0.000041 0.006169 -0.003575 0.006175 -0.000156 0.585525 43 N -0.000080 -0.000425 -0.000864 -0.000639 -0.000285 -0.056856 44 H 0.000005 0.001099 -0.000096 0.000016 0.000010 0.005469 45 C -0.000003 -0.000308 0.005966 -0.000379 -0.000003 -0.001576 46 O 0.000000 -0.000057 -0.001477 0.004236 0.000174 0.008858 47 C 0.000000 -0.000017 -0.000086 0.000066 0.000006 0.000467 48 H 0.000000 0.000000 0.000001 -0.000001 0.000000 0.000002 49 H 0.000000 0.000003 0.000029 -0.000006 -0.000001 -0.000014 50 H 0.000000 0.000000 0.000000 -0.000001 0.000000 -0.000038 43 44 45 46 47 48 1 C 0.224167 -0.038111 -0.013806 0.007827 0.006905 -0.000127 2 C -0.031485 -0.000195 -0.005156 -0.003033 -0.000312 0.000002 3 C 0.003701 -0.000042 0.000145 -0.000025 0.000001 0.000000 4 C 0.000198 -0.000050 0.000010 0.000002 0.000000 0.000000 5 C 0.004155 0.000306 -0.000110 -0.000001 0.000002 0.000000 6 C -0.034328 -0.002538 0.005013 0.000442 -0.000191 0.000001 7 O -0.000646 0.001829 -0.000331 0.000004 -0.000030 0.000000 8 C -0.001411 0.000037 -0.000019 -0.000007 -0.000003 0.000000 9 C -0.000483 -0.000100 -0.000708 -0.000944 -0.000063 0.000000 10 C 0.000082 0.000000 0.000026 0.000152 0.000004 0.000000 11 H -0.000005 0.000000 0.000015 0.000032 0.000000 0.000000 12 H -0.000005 0.000000 0.000001 0.000002 0.000000 0.000000 13 H 0.000038 0.000001 -0.000035 0.000030 0.000000 0.000000 14 H -0.000203 0.000116 0.005368 0.002705 0.000047 -0.000002 15 H 0.000069 0.000003 -0.000004 0.000005 -0.000001 0.000000 16 C -0.000023 0.000004 -0.000004 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 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000000 23 H 0.000148 0.000028 -0.000019 0.000000 0.000000 0.000000 24 H -0.009225 0.008062 0.000029 -0.000006 -0.000041 0.000000 25 H -0.000088 -0.000009 0.000001 0.000000 0.000000 0.000000 26 C 0.000003 0.000000 0.000000 0.000000 0.000000 0.000000 27 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 C 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 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 H -0.000028 -0.000001 -0.000017 -0.000023 0.000000 0.000000 37 H -0.000080 0.000005 -0.000003 0.000000 0.000000 0.000000 38 H -0.000425 0.001099 -0.000308 -0.000057 -0.000017 0.000000 39 N -0.000864 -0.000096 0.005966 -0.001477 -0.000086 0.000001 40 H -0.000639 0.000016 -0.000379 0.004236 0.000066 -0.000001 41 H -0.000285 0.000010 -0.000003 0.000174 0.000006 0.000000 42 H -0.056856 0.005469 -0.001576 0.008858 0.000467 0.000002 43 N 7.197825 0.298062 0.233577 -0.094591 -0.133755 0.004193 44 H 0.298062 0.420393 -0.019722 0.003229 0.000800 -0.000126 45 C 0.233577 -0.019722 4.282034 0.608318 0.343516 -0.019256 46 O -0.094591 0.003229 0.608318 8.045020 -0.084761 0.004612 47 C -0.133755 0.000800 0.343516 -0.084761 5.365025 0.359129 48 H 0.004193 -0.000126 -0.019256 0.004612 0.359129 0.512114 49 H 0.003738 0.000973 -0.025033 0.001132 0.347587 -0.021534 50 H 0.004264 0.000829 -0.023708 0.001642 0.343909 -0.022101 49 50 1 C -0.000253 -0.000146 2 C 0.000068 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C -0.000012 -0.000001 7 O 0.000001 0.000014 8 C 0.000000 -0.000001 9 C -0.000001 0.000075 10 C 0.000000 -0.000001 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.000000 0.000000 14 H 0.000012 -0.000053 15 H 0.000000 -0.000002 16 C 0.000000 0.000000 17 C 0.000000 0.000000 18 H 0.000000 0.000000 19 H 0.000000 0.000000 20 H 0.000000 0.000000 21 H 0.000000 0.000000 22 H 0.000000 0.000000 23 H 0.000000 0.000000 24 H -0.000002 0.000001 25 H 0.000000 0.000000 26 C 0.000000 0.000000 27 O 0.000000 0.000000 28 O 0.000000 0.000000 29 C 0.000000 0.000000 30 C 0.000000 0.000000 31 H 0.000000 0.000000 32 H 0.000000 0.000000 33 H 0.000000 0.000000 34 H 0.000000 0.000000 35 H 0.000000 0.000000 36 H 0.000000 0.000000 37 H 0.000000 0.000000 38 H 0.000003 0.000000 39 N 0.000029 0.000000 40 H -0.000006 -0.000001 41 H -0.000001 0.000000 42 H -0.000014 -0.000038 43 N 0.003738 0.004264 44 H 0.000973 0.000829 45 C -0.025033 -0.023708 46 O 0.001132 0.001642 47 C 0.347587 0.343909 48 H -0.021534 -0.022101 49 H 0.557879 -0.026210 50 H -0.026210 0.560582 Mulliken atomic charges: 1 1 C 0.066879 2 C 0.009221 3 C -0.349075 4 C 0.099498 5 C -0.178347 6 C 0.068702 7 O -0.500819 8 C 0.160299 9 C -0.284139 10 C -0.453469 11 H 0.149610 12 H 0.144074 13 H 0.139245 14 H 0.171144 15 H 0.133517 16 C -0.263953 17 C -0.450254 18 H 0.143746 19 H 0.148217 20 H 0.145045 21 H 0.138381 22 H 0.136173 23 H 0.122111 24 H 0.140473 25 H 0.184153 26 C 0.590978 27 O -0.493499 28 O -0.494629 29 C -0.019017 30 C -0.456305 31 H 0.154780 32 H 0.155185 33 H 0.150298 34 H 0.147110 35 H 0.158345 36 H 0.148810 37 H 0.157971 38 H 0.126963 39 N -0.691094 40 H 0.303484 41 H 0.291333 42 H 0.157769 43 N -0.608796 44 H 0.319717 45 C 0.626179 46 O -0.503495 47 C -0.548203 48 H 0.183094 49 H 0.161644 50 H 0.160947 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.224648 2 C 0.136184 3 C -0.042294 4 C 0.099498 5 C 0.005806 6 C 0.209175 7 O -0.500819 8 C 0.282410 9 C 0.020521 10 C -0.020540 16 C 0.010601 17 C -0.013246 26 C 0.590978 27 O -0.493499 28 O -0.494629 29 C 0.286438 30 C 0.003957 39 N -0.096276 43 N -0.289079 45 C 0.626179 46 O -0.503495 47 C -0.042518 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 8589.3836 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6832 Y= -0.5161 Z= -1.0221 Tot= 2.0358 Quadrupole moment (field-independent basis, Debye-Ang): XX= -128.6928 YY= -136.2382 ZZ= -133.2937 XY= 10.9564 XZ= -13.8602 YZ= 8.8707 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.0488 YY= -3.4966 ZZ= -0.5521 XY= 10.9564 XZ= -13.8602 YZ= 8.8707 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -56.7045 YYY= 1.9657 ZZZ= -10.4843 XYY= -12.3308 XXY= -17.8802 XXZ= -8.1946 XZZ= -6.1039 YZZ= -12.7614 YYZ= -8.0752 XYZ= 17.9948 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6269.3961 YYYY= -3394.0684 ZZZZ= -940.0652 XXXY= 3.2500 XXXZ= -181.0094 YYYX= 75.2264 YYYZ= -25.1289 ZZZX= -22.0746 ZZZY= -16.1394 XXYY= -1757.1504 XXZZ= -1345.1248 YYZZ= -729.3919 XXYZ= 107.7660 YYXZ= -53.2525 ZZXY= 3.5570 N-N= 1.979205049507D+03 E-N=-6.372561801870D+03 KE= 1.027195604769D+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 0.011953738 -0.003403533 -0.012222791 2 6 0.001125236 -0.003491542 0.009235438 3 6 0.006634025 0.005255333 0.000912338 4 6 -0.081544304 -0.033489541 -0.021992961 5 6 0.000051790 0.002104303 -0.011901977 6 6 -0.002466538 0.006406602 0.000829288 7 8 0.001352271 0.012475920 0.009709962 8 6 0.008407867 -0.003271818 -0.007187801 9 6 -0.009575060 -0.009799431 -0.003386452 10 6 0.005203030 -0.011370727 -0.001802018 11 1 0.005209948 0.009365183 0.004222703 12 1 -0.010290226 -0.000506920 0.004447579 13 1 -0.000427119 0.001200575 -0.010996533 14 1 0.012988622 0.006135389 -0.001159310 15 1 0.001752944 0.000379697 0.010219576 16 6 0.002181771 0.011259007 -0.000584171 17 6 0.007503611 -0.004659382 -0.006030292 18 1 -0.005609887 0.001854633 -0.009711567 19 1 0.003690580 0.007728941 0.006918592 20 1 -0.006646927 -0.006298049 0.007254648 21 1 0.004079679 -0.001830541 0.010654504 22 1 -0.006615275 -0.009736581 -0.003958758 23 1 -0.005772361 0.002237546 -0.007341180 24 1 0.003489755 -0.007184059 -0.006011967 25 1 -0.004220359 -0.009235494 0.007864214 26 6 0.093961877 0.035835964 0.038728674 27 8 0.021594057 0.016487748 -0.003168650 28 8 -0.032105629 -0.012590798 -0.009310755 29 6 0.020718393 0.009819870 0.006735881 30 6 -0.003029025 -0.005085883 0.006464638 31 1 0.007445108 -0.005179394 -0.007398347 32 1 0.002257038 0.011234786 -0.000394810 33 1 -0.009888668 -0.000761128 -0.006841733 34 1 -0.007865287 0.009384187 0.006715674 35 1 0.000493857 -0.013893619 -0.005662743 36 1 -0.007819360 0.005927461 0.005144856 37 1 0.003347656 -0.003366504 -0.012045615 38 1 0.003445258 -0.008560203 -0.003715089 39 7 -0.021793896 -0.010523935 0.005535005 40 1 -0.002432166 0.001622205 -0.004370308 41 1 -0.000366277 0.003521294 0.000571147 42 1 -0.003194306 0.008126191 0.001785417 43 7 -0.017142341 -0.000156740 0.009099243 44 1 0.004437312 -0.007889445 0.001822415 45 6 -0.011403450 0.014099837 -0.000957107 46 8 0.019313300 -0.021740504 0.007125867 47 6 -0.013521436 0.007956249 -0.009206473 48 1 0.010778250 0.010797956 0.004564387 49 1 0.004610669 -0.004405211 -0.008574794 50 1 -0.004297745 -0.002785892 0.009372157 ------------------------------------------------------------------- Cartesian Forces: Max 0.093961877 RMS 0.014233149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.103440820 RMS 0.009164800 Search for a local minimum. Step number 1 out of a maximum of 277 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00271 0.00317 0.00326 Eigenvalues --- 0.00459 0.00545 0.00605 0.01029 0.01123 Eigenvalues --- 0.01153 0.01193 0.01322 0.01324 0.01399 Eigenvalues --- 0.01438 0.01510 0.01822 0.01966 0.02049 Eigenvalues --- 0.02398 0.02565 0.02933 0.03281 0.03334 Eigenvalues --- 0.03389 0.04051 0.04168 0.04251 0.04469 Eigenvalues --- 0.04694 0.04695 0.04757 0.04767 0.05229 Eigenvalues --- 0.05318 0.05344 0.05372 0.05427 0.05463 Eigenvalues --- 0.05505 0.05559 0.05617 0.05741 0.05817 Eigenvalues --- 0.05940 0.06166 0.07168 0.07270 0.07300 Eigenvalues --- 0.07859 0.08319 0.08530 0.09499 0.09721 Eigenvalues --- 0.11229 0.12052 0.12198 0.12359 0.13643 Eigenvalues --- 0.15281 0.15891 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 0.16619 0.16674 0.18361 Eigenvalues --- 0.19778 0.19865 0.21831 0.21958 0.22031 Eigenvalues --- 0.22059 0.22937 0.24996 0.24997 0.24999 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.27636 Eigenvalues --- 0.27920 0.27972 0.28039 0.28109 0.28747 Eigenvalues --- 0.29066 0.29121 0.30557 0.30688 0.30976 Eigenvalues --- 0.31670 0.31738 0.31842 0.31858 0.31954 Eigenvalues --- 0.31980 0.31982 0.32020 0.32031 0.32046 Eigenvalues --- 0.32050 0.32105 0.32111 0.32114 0.32152 Eigenvalues --- 0.32175 0.32190 0.32190 0.32200 0.32205 Eigenvalues --- 0.32205 0.32230 0.32276 0.32390 0.33253 Eigenvalues --- 0.38235 0.39177 0.41284 0.41311 0.43417 Eigenvalues --- 0.44113 0.44406 0.44559 0.49229 0.50409 Eigenvalues --- 0.52148 0.53832 0.98221 1.01349 RFO step: Lambda=-5.69156293D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.805 Iteration 1 RMS(Cart)= 0.13677844 RMS(Int)= 0.00230572 Iteration 2 RMS(Cart)= 0.00567457 RMS(Int)= 0.00016411 Iteration 3 RMS(Cart)= 0.00001189 RMS(Int)= 0.00016404 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016404 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89576 0.00274 0.00000 0.00837 0.00843 2.90419 R2 2.91325 0.01022 0.00000 0.02059 0.02043 2.93368 R3 2.10136 -0.00877 0.00000 -0.01854 -0.01854 2.08281 R4 2.74025 -0.00041 0.00000 -0.00076 -0.00076 2.73950 R5 2.90462 0.00968 0.00000 0.01961 0.01958 2.92420 R6 2.10881 -0.00985 0.00000 -0.02106 -0.02106 2.08776 R7 2.72687 0.01612 0.00000 0.02893 0.02893 2.75581 R8 2.85432 0.00681 0.00000 0.01680 0.01692 2.87124 R9 2.10878 -0.00955 0.00000 -0.02041 -0.02041 2.08837 R10 2.10759 -0.01247 0.00000 -0.02660 -0.02660 2.08099 R11 2.54116 -0.00119 0.00000 -0.00025 -0.00018 2.54098 R12 2.57758 0.10344 0.00000 0.14402 0.14402 2.72160 R13 2.85463 -0.00188 0.00000 -0.00378 -0.00383 2.85080 R14 2.08609 -0.01226 0.00000 -0.02535 -0.02535 2.06074 R15 2.69810 -0.00054 0.00000 -0.00093 -0.00093 2.69718 R16 2.11451 -0.00852 0.00000 -0.01835 -0.01835 2.09615 R17 2.69846 0.01139 0.00000 0.01952 0.01952 2.71798 R18 2.92314 0.00137 0.00000 0.00328 0.00328 2.92642 R19 2.91902 -0.00460 0.00000 -0.01096 -0.01096 2.90806 R20 2.10808 -0.00959 0.00000 -0.02048 -0.02048 2.08760 R21 2.90533 -0.00030 0.00000 -0.00070 -0.00070 2.90463 R22 2.10752 -0.01344 0.00000 -0.02867 -0.02867 2.07885 R23 2.10787 -0.01020 0.00000 -0.02177 -0.02177 2.08610 R24 2.10566 -0.01151 0.00000 -0.02450 -0.02450 2.08116 R25 2.10424 -0.01116 0.00000 -0.02371 -0.02371 2.08054 R26 2.10641 -0.01106 0.00000 -0.02356 -0.02356 2.08285 R27 2.89750 0.00022 0.00000 0.00051 0.00051 2.89802 R28 2.10927 -0.01130 0.00000 -0.02417 -0.02417 2.08510 R29 2.11105 -0.01193 0.00000 -0.02559 -0.02559 2.08546 R30 2.10651 -0.01129 0.00000 -0.02405 -0.02405 2.08247 R31 2.10342 -0.01079 0.00000 -0.02288 -0.02288 2.08054 R32 2.10635 -0.01167 0.00000 -0.02485 -0.02485 2.08150 R33 2.29360 0.02557 0.00000 0.01982 0.01982 2.31342 R34 2.59455 -0.01112 0.00000 -0.01596 -0.01596 2.57858 R35 2.67158 0.01013 0.00000 0.01660 0.01660 2.68818 R36 2.89866 -0.00778 0.00000 -0.01802 -0.01802 2.88064 R37 2.11326 -0.01328 0.00000 -0.02858 -0.02858 2.08468 R38 2.11134 -0.01391 0.00000 -0.02985 -0.02985 2.08150 R39 2.10525 -0.01168 0.00000 -0.02484 -0.02484 2.08040 R40 2.10470 -0.01146 0.00000 -0.02435 -0.02435 2.08035 R41 2.10497 -0.01182 0.00000 -0.02512 -0.02512 2.07985 R42 1.92671 -0.00119 0.00000 -0.00191 -0.00191 1.92480 R43 1.92491 0.00045 0.00000 0.00073 0.00073 1.92564 R44 1.93019 -0.00920 0.00000 -0.01487 -0.01487 1.91532 R45 2.60651 -0.00667 0.00000 -0.00978 -0.00978 2.59673 R46 2.28103 0.02701 0.00000 0.02032 0.02032 2.30135 R47 2.86612 0.00599 0.00000 0.01327 0.01327 2.87939 R48 2.10498 -0.01537 0.00000 -0.03267 -0.03267 2.07231 R49 2.10471 -0.01023 0.00000 -0.02173 -0.02173 2.08298 R50 2.10480 -0.01007 0.00000 -0.02140 -0.02140 2.08339 A1 1.91598 0.00207 0.00000 0.00869 0.00928 1.92526 A2 1.84813 0.00350 0.00000 0.01273 0.01250 1.86062 A3 2.10194 -0.01521 0.00000 -0.06414 -0.06447 2.03747 A4 1.91464 -0.00292 0.00000 -0.00835 -0.00867 1.90597 A5 1.82622 0.01140 0.00000 0.04965 0.05011 1.87633 A6 1.85224 0.00129 0.00000 0.00243 0.00193 1.85417 A7 1.91750 -0.00721 0.00000 -0.01516 -0.01552 1.90198 A8 1.92288 0.00186 0.00000 -0.00639 -0.00686 1.91602 A9 1.93180 -0.00230 0.00000 -0.00674 -0.00728 1.92452 A10 1.90415 -0.00014 0.00000 -0.00811 -0.00797 1.89618 A11 1.88037 0.01457 0.00000 0.07222 0.07245 1.95282 A12 1.90645 -0.00652 0.00000 -0.03445 -0.03461 1.87184 A13 1.98453 0.00760 0.00000 0.01822 0.01826 2.00279 A14 1.92201 -0.00435 0.00000 -0.01670 -0.01691 1.90510 A15 1.88343 -0.00054 0.00000 0.00465 0.00463 1.88806 A16 1.86639 0.00058 0.00000 0.01651 0.01659 1.88298 A17 1.92741 -0.00289 0.00000 -0.01113 -0.01123 1.91619 A18 1.87756 -0.00086 0.00000 -0.01363 -0.01362 1.86393 A19 2.11110 -0.00604 0.00000 -0.01440 -0.01426 2.09683 A20 2.08338 0.00463 0.00000 0.01137 0.01130 2.09468 A21 2.08859 0.00142 0.00000 0.00307 0.00301 2.09160 A22 2.15086 0.00454 0.00000 0.01247 0.01242 2.16329 A23 2.12553 -0.00623 0.00000 -0.02093 -0.02093 2.10460 A24 2.00679 0.00169 0.00000 0.00844 0.00844 2.01523 A25 2.00517 -0.00033 0.00000 -0.00393 -0.00420 2.00097 A26 1.92731 0.01033 0.00000 0.04361 0.04397 1.97128 A27 1.86923 -0.00152 0.00000 -0.00569 -0.00555 1.86368 A28 1.98462 -0.00651 0.00000 -0.01977 -0.02005 1.96457 A29 1.82255 0.00146 0.00000 0.00811 0.00808 1.83063 A30 1.84009 -0.00428 0.00000 -0.02703 -0.02709 1.81300 A31 2.00356 0.01895 0.00000 0.04972 0.04972 2.05328 A32 1.93218 0.00235 0.00000 0.00907 0.00909 1.94126 A33 1.87256 -0.00376 0.00000 -0.01377 -0.01379 1.85878 A34 1.91252 0.00047 0.00000 0.00132 0.00129 1.91381 A35 1.96254 0.00177 0.00000 0.00538 0.00540 1.96794 A36 1.90250 -0.00116 0.00000 -0.00209 -0.00210 1.90040 A37 1.88040 0.00026 0.00000 -0.00024 -0.00025 1.88015 A38 1.96217 0.00864 0.00000 0.02540 0.02548 1.98765 A39 1.94048 -0.00606 0.00000 -0.02491 -0.02511 1.91537 A40 1.93031 -0.00285 0.00000 -0.01117 -0.01123 1.91908 A41 1.87702 0.00064 0.00000 0.01044 0.01064 1.88765 A42 1.91761 -0.00326 0.00000 -0.00839 -0.00829 1.90932 A43 1.83107 0.00247 0.00000 0.00771 0.00753 1.83860 A44 1.93664 0.00031 0.00000 0.00141 0.00140 1.93804 A45 1.95247 0.00152 0.00000 0.00605 0.00605 1.95852 A46 1.94740 -0.00108 0.00000 -0.00469 -0.00469 1.94271 A47 1.87583 -0.00051 0.00000 -0.00059 -0.00060 1.87523 A48 1.87044 0.00012 0.00000 -0.00036 -0.00036 1.87008 A49 1.87720 -0.00041 0.00000 -0.00204 -0.00203 1.87517 A50 1.99305 0.00233 0.00000 0.00779 0.00780 2.00085 A51 1.91085 -0.00207 0.00000 -0.01121 -0.01126 1.89959 A52 1.89890 -0.00253 0.00000 -0.01074 -0.01085 1.88805 A53 1.91097 0.00026 0.00000 0.00333 0.00336 1.91433 A54 1.87950 0.00205 0.00000 0.01415 0.01417 1.89366 A55 1.86615 -0.00014 0.00000 -0.00374 -0.00388 1.86227 A56 1.94201 0.00103 0.00000 0.00290 0.00290 1.94491 A57 1.94823 0.00200 0.00000 0.00770 0.00769 1.95592 A58 1.92989 -0.00062 0.00000 -0.00168 -0.00169 1.92820 A59 1.89933 -0.00208 0.00000 -0.00888 -0.00888 1.89045 A60 1.87843 -0.00042 0.00000 -0.00211 -0.00211 1.87632 A61 1.86286 -0.00006 0.00000 0.00155 0.00155 1.86440 A62 2.10432 0.03027 0.00000 0.07948 0.07947 2.18379 A63 2.09448 -0.03823 0.00000 -0.10026 -0.10027 1.99421 A64 2.08412 0.00798 0.00000 0.02099 0.02097 2.10509 A65 2.06783 -0.01194 0.00000 -0.03133 -0.03133 2.03651 A66 1.88947 -0.00412 0.00000 -0.00972 -0.00969 1.87978 A67 1.89733 0.00188 0.00000 0.00621 0.00623 1.90356 A68 1.92104 -0.00067 0.00000 -0.00415 -0.00411 1.91693 A69 1.93153 0.00166 0.00000 0.00622 0.00622 1.93775 A70 1.90661 0.00560 0.00000 0.02269 0.02268 1.92929 A71 1.91769 -0.00437 0.00000 -0.02123 -0.02128 1.89641 A72 1.93557 -0.00011 0.00000 0.00000 0.00000 1.93556 A73 1.94088 0.00025 0.00000 0.00107 0.00106 1.94194 A74 1.93742 -0.00334 0.00000 -0.01296 -0.01297 1.92445 A75 1.88323 0.00030 0.00000 0.00216 0.00216 1.88539 A76 1.87998 0.00172 0.00000 0.00612 0.00611 1.88609 A77 1.88439 0.00136 0.00000 0.00426 0.00425 1.88864 A78 1.93289 -0.00083 0.00000 -0.00067 -0.00066 1.93223 A79 1.94095 -0.00360 0.00000 -0.01098 -0.01097 1.92998 A80 1.83423 0.00391 0.00000 0.01926 0.01928 1.85351 A81 2.04245 0.00395 0.00000 0.01123 0.01122 2.05367 A82 2.19481 -0.00940 0.00000 -0.02703 -0.02704 2.16778 A83 2.03597 0.00551 0.00000 0.01710 0.01709 2.05306 A84 2.18604 -0.01222 0.00000 -0.03202 -0.03212 2.15392 A85 2.00156 -0.00346 0.00000 -0.00903 -0.00915 1.99241 A86 2.09557 0.01570 0.00000 0.04123 0.04111 2.13667 A87 1.94084 -0.00737 0.00000 -0.02767 -0.02758 1.91326 A88 1.91449 0.00397 0.00000 0.01474 0.01472 1.92920 A89 1.92373 0.00453 0.00000 0.01713 0.01712 1.94085 A90 1.89068 0.00136 0.00000 0.00443 0.00451 1.89519 A91 1.89128 0.00144 0.00000 0.00535 0.00546 1.89675 A92 1.90204 -0.00401 0.00000 -0.01428 -0.01441 1.88763 D1 -1.03807 0.00361 0.00000 0.01128 0.01123 -1.02684 D2 1.06024 0.00003 0.00000 -0.01245 -0.01233 1.04791 D3 -3.11254 -0.00842 0.00000 -0.06425 -0.06411 3.10653 D4 1.02750 0.00319 0.00000 0.01306 0.01298 1.04048 D5 3.12581 -0.00039 0.00000 -0.01067 -0.01057 3.11524 D6 -1.04697 -0.00884 0.00000 -0.06247 -0.06236 -1.10933 D7 3.12438 -0.00232 0.00000 -0.01593 -0.01593 3.10845 D8 -1.06050 -0.00590 0.00000 -0.03966 -0.03949 -1.09999 D9 1.04991 -0.01436 0.00000 -0.09146 -0.09127 0.95863 D10 0.70205 0.00272 0.00000 0.00731 0.00720 0.70925 D11 2.97491 0.00277 0.00000 0.01621 0.01623 2.99114 D12 -1.31326 0.00211 0.00000 0.00323 0.00322 -1.31005 D13 -1.32190 -0.00101 0.00000 -0.00825 -0.00821 -1.33011 D14 0.95097 -0.00096 0.00000 0.00065 0.00082 0.95179 D15 2.94598 -0.00162 0.00000 -0.01233 -0.01219 2.93378 D16 2.98072 -0.00695 0.00000 -0.03238 -0.03222 2.94850 D17 -1.02960 -0.00689 0.00000 -0.02348 -0.02320 -1.05280 D18 0.96541 -0.00756 0.00000 -0.03646 -0.03621 0.92920 D19 1.57080 0.00122 0.00000 -0.00042 -0.00104 1.56976 D20 -1.41398 0.00018 0.00000 -0.01242 -0.01304 -1.42702 D21 -0.59318 -0.00087 0.00000 -0.01056 -0.01002 -0.60320 D22 2.70522 -0.00191 0.00000 -0.02256 -0.02201 2.68321 D23 -2.61755 -0.00325 0.00000 -0.02449 -0.02443 -2.64197 D24 0.68086 -0.00429 0.00000 -0.03649 -0.03642 0.64444 D25 0.86800 -0.00176 0.00000 -0.01034 -0.01043 0.85757 D26 -1.22607 -0.00452 0.00000 -0.03187 -0.03187 -1.25793 D27 3.01236 -0.00078 0.00000 -0.00902 -0.00906 3.00330 D28 -1.24163 0.00050 0.00000 0.01201 0.01209 -1.22955 D29 2.94749 -0.00225 0.00000 -0.00953 -0.00934 2.93814 D30 0.90272 0.00149 0.00000 0.01333 0.01347 0.91619 D31 2.97382 0.00009 0.00000 0.01662 0.01656 2.99038 D32 0.87976 -0.00266 0.00000 -0.00492 -0.00487 0.87489 D33 -1.16501 0.00108 0.00000 0.01794 0.01794 -1.14707 D34 1.06216 -0.00112 0.00000 0.00076 0.00083 1.06299 D35 3.09488 0.00098 0.00000 0.01740 0.01747 3.11235 D36 -1.03465 -0.00002 0.00000 -0.02171 -0.02223 -1.05688 D37 0.99807 0.00208 0.00000 -0.00506 -0.00559 0.99248 D38 -3.10090 -0.00456 0.00000 -0.03413 -0.03367 -3.13457 D39 -1.06818 -0.00246 0.00000 -0.01748 -0.01703 -1.08522 D40 -0.34362 -0.00012 0.00000 0.00016 0.00003 -0.34359 D41 2.81458 -0.00040 0.00000 -0.00313 -0.00320 2.81138 D42 1.78163 -0.00041 0.00000 0.00223 0.00235 1.78398 D43 -1.34336 -0.00068 0.00000 -0.00106 -0.00088 -1.34424 D44 -2.46366 -0.00264 0.00000 -0.01047 -0.01048 -2.47414 D45 0.69454 -0.00291 0.00000 -0.01376 -0.01371 0.68083 D46 -0.00898 -0.00059 0.00000 0.00398 0.00407 -0.00492 D47 3.13066 -0.00215 0.00000 -0.00766 -0.00739 3.12327 D48 3.11596 -0.00029 0.00000 0.00736 0.00737 3.12332 D49 -0.02758 -0.00185 0.00000 -0.00428 -0.00409 -0.03167 D50 3.10599 0.00062 0.00000 0.00709 0.00712 3.11312 D51 -0.01093 -0.00029 0.00000 -0.00272 -0.00278 -0.01371 D52 -0.01921 0.00042 0.00000 0.00401 0.00407 -0.01514 D53 -3.13613 -0.00048 0.00000 -0.00580 -0.00583 3.14122 D54 -0.18081 -0.00004 0.00000 -0.00599 -0.00586 -0.18667 D55 -2.42540 -0.00849 0.00000 -0.04664 -0.04642 -2.47182 D56 1.86124 -0.00112 0.00000 -0.00971 -0.00960 1.85165 D57 2.96261 0.00143 0.00000 0.00496 0.00509 2.96770 D58 0.71802 -0.00702 0.00000 -0.03569 -0.03547 0.68255 D59 -1.27852 0.00035 0.00000 0.00123 0.00135 -1.27717 D60 -1.31607 -0.00113 0.00000 -0.00976 -0.00982 -1.32588 D61 0.96765 0.00205 0.00000 0.00688 0.00649 0.97414 D62 2.95374 -0.00200 0.00000 -0.00945 -0.00901 2.94473 D63 1.85403 0.00086 0.00000 0.01335 0.01337 1.86741 D64 -2.28181 0.00205 0.00000 0.01659 0.01657 -2.26525 D65 -0.24492 0.00051 0.00000 0.00936 0.00936 -0.23557 D66 -2.42461 -0.00213 0.00000 -0.01141 -0.01133 -2.43594 D67 -0.31903 0.00040 0.00000 0.00201 0.00187 -0.31717 D68 1.70790 -0.00201 0.00000 -0.01052 -0.01043 1.69747 D69 1.76428 -0.00017 0.00000 -0.00378 -0.00372 1.76056 D70 -2.41332 0.00236 0.00000 0.00963 0.00947 -2.40385 D71 -0.38639 -0.00004 0.00000 -0.00290 -0.00282 -0.38921 D72 -0.31968 -0.00082 0.00000 -0.00546 -0.00539 -0.32508 D73 1.78590 0.00171 0.00000 0.00795 0.00780 1.79370 D74 -2.47036 -0.00070 0.00000 -0.00458 -0.00450 -2.47485 D75 3.01578 0.00001 0.00000 0.00513 0.00513 3.02092 D76 -1.11789 0.00043 0.00000 0.00645 0.00642 -1.11147 D77 0.91586 -0.00232 0.00000 -0.01034 -0.01026 0.90559 D78 -1.13891 0.00150 0.00000 0.01044 0.01042 -1.12849 D79 1.01060 0.00192 0.00000 0.01176 0.01171 1.02231 D80 3.04435 -0.00083 0.00000 -0.00503 -0.00498 3.03937 D81 0.95788 0.00131 0.00000 0.01096 0.01094 0.96882 D82 3.10740 0.00173 0.00000 0.01228 0.01223 3.11963 D83 -1.14204 -0.00102 0.00000 -0.00451 -0.00446 -1.14650 D84 3.08338 -0.00070 0.00000 -0.00167 -0.00159 3.08178 D85 -1.10507 -0.00011 0.00000 0.00264 0.00272 -1.10235 D86 0.99886 -0.00034 0.00000 0.00095 0.00103 0.99989 D87 0.94164 0.00094 0.00000 0.00613 0.00604 0.94768 D88 3.03638 0.00153 0.00000 0.01044 0.01035 3.04673 D89 -1.14287 0.00130 0.00000 0.00875 0.00866 -1.13421 D90 -1.04204 -0.00067 0.00000 -0.00428 -0.00427 -1.04632 D91 1.05269 -0.00007 0.00000 0.00002 0.00004 1.05273 D92 -3.12656 -0.00030 0.00000 -0.00166 -0.00165 -3.12821 D93 -0.96400 -0.00016 0.00000 -0.00279 -0.00281 -0.96681 D94 1.16160 -0.00070 0.00000 -0.00672 -0.00675 1.15485 D95 -3.05055 0.00010 0.00000 -0.00092 -0.00094 -3.05149 D96 -3.11345 0.00068 0.00000 0.00376 0.00376 -3.10969 D97 -0.98785 0.00014 0.00000 -0.00017 -0.00017 -0.98802 D98 1.08319 0.00094 0.00000 0.00563 0.00563 1.08882 D99 1.14673 -0.00042 0.00000 -0.00132 -0.00130 1.14543 D100 -3.01086 -0.00096 0.00000 -0.00526 -0.00524 -3.01610 D101 -0.93982 -0.00015 0.00000 0.00055 0.00057 -0.93925 D102 3.04042 0.00230 0.00000 0.02284 0.02274 3.06316 D103 -0.07678 0.00108 0.00000 0.01228 0.01238 -0.06440 D104 2.97347 0.00145 0.00000 0.00873 0.00874 2.98222 D105 -1.21053 0.00213 0.00000 0.01415 0.01413 -1.19640 D106 0.89064 -0.00247 0.00000 -0.01052 -0.01051 0.88013 D107 -1.11212 0.00019 0.00000 0.00136 0.00137 -1.11075 D108 0.98350 0.00066 0.00000 0.00481 0.00481 0.98831 D109 3.08183 0.00030 0.00000 0.00220 0.00221 3.08404 D110 3.09338 -0.00055 0.00000 -0.00389 -0.00387 3.08951 D111 -1.09419 -0.00007 0.00000 -0.00044 -0.00043 -1.09462 D112 1.00415 -0.00043 0.00000 -0.00305 -0.00304 1.00111 D113 0.97979 0.00018 0.00000 0.00378 0.00375 0.98355 D114 3.07541 0.00066 0.00000 0.00722 0.00719 3.08260 D115 -1.10944 0.00030 0.00000 0.00461 0.00459 -1.10485 D116 -0.09387 -0.00197 0.00000 -0.02099 -0.02060 -0.11448 D117 3.04039 0.00051 0.00000 0.00750 0.00712 3.04752 D118 -3.07917 -0.00289 0.00000 -0.03251 -0.03213 -3.11130 D119 0.05510 -0.00041 0.00000 -0.00401 -0.00440 0.05070 D120 3.11295 -0.00111 0.00000 -0.01423 -0.01449 3.09845 D121 -1.07923 -0.00151 0.00000 -0.01666 -0.01700 -1.09623 D122 1.01510 -0.00112 0.00000 -0.01427 -0.01443 1.00067 D123 -0.03556 0.00110 0.00000 0.01234 0.01259 -0.02297 D124 2.05545 0.00071 0.00000 0.00991 0.01008 2.06554 D125 -2.13340 0.00110 0.00000 0.01230 0.01266 -2.12075 Item Value Threshold Converged? Maximum Force 0.103441 0.000450 NO RMS Force 0.009165 0.000300 NO Maximum Displacement 0.540340 0.001800 NO RMS Displacement 0.136166 0.001200 NO Predicted change in Energy=-3.103449D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015291 0.009329 0.015697 2 6 0 -0.004723 0.063514 1.551443 3 6 0 1.451792 0.061673 2.074007 4 6 0 2.369633 1.069631 1.403073 5 6 0 2.044010 1.586543 0.205241 6 6 0 0.792897 1.225153 -0.556286 7 8 0 1.015886 1.131295 -1.962915 8 6 0 2.041097 0.230722 -2.417442 9 6 0 1.428356 -1.031093 -3.073583 10 6 0 2.156947 -2.335793 -2.713746 11 1 0 1.648044 -3.207372 -3.154462 12 1 0 3.197430 -2.344380 -3.073554 13 1 0 2.183319 -2.492111 -1.623009 14 1 0 0.375169 -1.132346 -2.772381 15 1 0 1.408285 -0.913072 -4.170987 16 6 0 2.929833 1.032552 -3.384585 17 6 0 4.188770 0.294921 -3.856602 18 1 0 4.798344 -0.047148 -3.004664 19 1 0 3.946526 -0.578551 -4.481505 20 1 0 4.818373 0.959969 -4.468629 21 1 0 2.325703 1.332835 -4.257698 22 1 0 3.238505 1.962832 -2.877454 23 1 0 2.668649 -0.079571 -1.562875 24 1 0 0.129773 2.108020 -0.450367 25 1 0 2.688891 2.323195 -0.275028 26 6 0 3.599489 1.461119 2.042125 27 8 0 4.419061 2.240986 1.574374 28 8 0 3.815956 0.868554 3.252059 29 6 0 5.060941 1.141918 3.883615 30 6 0 4.996863 0.577675 5.298260 31 1 0 4.223236 1.089976 5.890741 32 1 0 4.762203 -0.497857 5.288882 33 1 0 5.963022 0.714510 5.807338 34 1 0 5.870803 0.666965 3.304379 35 1 0 5.236490 2.229029 3.908728 36 1 0 1.887752 -0.943422 1.929073 37 1 0 1.427499 0.244450 3.159672 38 1 0 -0.498918 0.993129 1.886342 39 7 0 -0.775607 -1.052882 2.086292 40 1 0 -0.359607 -1.941548 1.813011 41 1 0 -0.768930 -1.037263 3.105155 42 1 0 0.540915 -0.919414 -0.259896 43 7 0 -1.270530 -0.039229 -0.652041 44 1 0 -1.705706 0.841953 -0.899858 45 6 0 -2.009118 -1.185233 -0.823499 46 8 0 -1.602060 -2.295299 -0.531686 47 6 0 -3.383025 -0.955076 -1.440828 48 1 0 -3.888231 -1.917756 -1.584304 49 1 0 -4.003537 -0.327675 -0.780283 50 1 0 -3.301801 -0.450008 -2.417445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536832 0.000000 3 C 2.510561 1.547422 0.000000 4 C 2.931207 2.582992 1.519395 0.000000 5 C 2.576671 2.886033 2.483594 1.344630 0.000000 6 C 1.552438 2.535374 2.950638 2.519796 1.508579 7 O 2.484936 3.812153 4.198910 3.628541 2.442374 8 C 3.173810 4.468264 4.533097 3.925307 2.952410 9 C 3.552870 4.964146 5.262354 5.033835 4.240488 10 C 4.187619 5.349891 5.400710 5.346994 4.890600 11 H 4.802391 5.964552 6.169446 6.291627 5.867370 12 H 5.020899 6.119014 5.944218 5.690422 5.247193 13 H 3.693630 4.625569 4.552457 4.677380 4.471836 14 H 3.034191 4.502206 5.106102 5.124549 4.363900 15 H 4.507724 5.974656 6.320757 5.993783 5.079724 16 C 4.593850 5.823661 5.737895 4.820464 3.738775 17 C 5.700368 6.847327 6.535869 5.619041 4.771462 18 H 5.657152 6.621164 6.083103 5.154995 4.534180 19 H 6.002086 7.240240 7.043317 6.311209 5.502071 20 H 6.639465 7.765768 7.412616 6.362801 5.471265 21 H 5.035035 6.386563 6.516906 5.667057 4.479011 22 H 4.751380 5.808706 5.596759 4.458213 3.327374 23 H 3.088706 4.106869 3.837656 3.194827 2.508455 24 H 2.152865 2.864496 3.508238 3.087145 2.089513 25 H 3.547765 3.962034 3.487529 2.118814 1.090497 26 C 4.365842 3.896718 2.563604 1.440207 2.410267 27 O 5.177158 4.930698 3.715336 2.366765 2.818455 28 O 5.065310 4.258847 2.761908 2.356063 3.596999 29 C 6.457719 5.680047 4.179422 3.660800 4.778075 30 C 7.283169 6.270476 4.819709 4.724070 5.972938 31 H 7.306896 6.144816 4.827604 4.855452 6.109051 32 H 7.113149 6.083352 4.648367 4.825031 6.129984 33 H 8.331619 7.358697 5.891956 5.695270 6.892212 34 H 6.747958 6.161067 4.626861 4.004410 5.009453 35 H 6.880675 6.141382 4.731551 3.980124 4.931585 36 H 2.841629 2.176693 1.105117 2.135712 3.065411 37 H 3.454590 2.161111 1.101212 2.157355 3.303024 38 H 2.175221 1.104794 2.169815 2.909980 3.105596 39 N 2.457881 1.458310 2.490721 3.855435 4.295948 40 H 2.678956 2.052957 2.713334 4.084605 4.561768 41 H 3.354863 2.051766 2.683753 4.145679 4.817312 42 H 1.102177 2.131857 2.690600 3.172692 2.958965 43 N 1.449679 2.543259 3.853902 4.324795 3.790020 44 H 2.119749 3.083535 4.407097 4.686546 3.979451 45 C 2.495888 3.349226 4.682757 5.405135 5.016861 46 O 2.868233 3.529151 4.655208 5.553412 5.376392 47 C 3.821007 4.626460 6.063275 6.729062 6.214667 48 H 4.638011 5.370286 6.768842 7.550480 7.118572 49 H 4.110734 4.645480 6.169212 6.880174 6.419371 50 H 4.139356 5.185219 6.559848 7.005057 6.293149 6 7 8 9 10 6 C 0.000000 7 O 1.427284 0.000000 8 C 2.451693 1.438291 0.000000 9 C 3.439657 2.465692 1.548596 0.000000 10 C 4.381279 3.726455 2.586160 1.537065 0.000000 11 H 5.208558 4.543506 3.538105 2.188834 1.101301 12 H 4.985979 4.251232 2.898059 2.203258 1.100972 13 H 4.109649 3.821976 2.839924 2.192876 1.102197 14 H 3.262418 2.487936 2.181570 1.100081 2.150920 15 H 4.244616 3.034632 2.187152 1.103914 2.169834 16 C 3.550052 2.386229 1.538879 2.570951 3.520388 17 C 4.825907 3.788504 2.586079 3.160905 3.514980 18 H 4.863837 4.096457 2.832747 3.511370 3.507066 19 H 5.348464 4.225579 2.923344 2.920311 3.068463 20 H 5.619716 4.557067 3.528800 4.171654 4.585287 21 H 4.007686 2.649956 2.163838 2.792046 3.983855 22 H 3.451521 2.543201 2.155366 3.504097 4.435623 23 H 2.496793 2.087547 1.104712 2.173928 2.583967 24 H 1.109237 2.006737 3.323671 4.292041 5.383289 25 H 2.208981 2.658672 3.063987 4.546659 5.285498 26 C 3.832020 4.777460 4.881618 6.090600 6.254261 27 O 4.326742 5.032437 5.062655 6.422953 6.667237 28 O 4.875402 5.924980 5.974965 7.023037 6.972158 29 C 6.159209 7.109465 7.046493 8.143725 8.003302 30 C 7.236592 8.299357 8.269763 9.241760 8.985859 31 H 7.304084 8.483437 8.632841 9.626494 9.489080 32 H 7.272561 8.323316 8.205040 9.018298 8.614373 33 H 8.215026 9.220883 9.124831 10.123294 9.818321 34 H 6.403237 7.178454 6.899000 7.955950 7.682911 35 H 6.378843 7.314008 7.363709 8.595520 8.612686 36 H 3.475405 4.495796 4.504923 5.024470 4.854579 37 H 3.895233 5.215057 5.610784 6.362428 6.456531 38 H 2.772914 4.138901 5.055244 5.693217 6.268665 39 N 3.825293 4.937222 5.464896 5.610904 5.769411 40 H 4.119445 5.058850 5.327182 5.282475 5.194228 41 H 4.578643 5.794268 6.324801 6.557812 6.641276 42 H 2.179566 2.707634 2.868513 2.952433 3.261759 43 N 2.421892 2.883785 3.762497 3.759208 4.612205 44 H 2.551058 2.936132 4.088422 4.249204 5.320559 45 C 3.705759 3.976836 4.577098 4.111310 4.717300 46 O 4.257934 4.543524 4.817619 4.152455 4.346626 47 C 4.793134 4.896523 5.637463 5.081442 5.849614 48 H 5.731287 5.787091 6.361368 5.591978 6.163973 49 H 5.046506 5.359275 6.287265 5.937970 6.761833 50 H 4.799648 4.620556 5.386088 4.810672 5.782898 11 12 13 14 15 11 H 0.000000 12 H 1.775359 0.000000 13 H 1.772984 1.776042 0.000000 14 H 2.464129 3.086242 2.537602 0.000000 15 H 2.520837 2.540481 3.096164 1.752571 0.000000 16 C 4.435414 3.401767 4.010446 3.404098 2.592101 17 C 4.383418 2.926061 4.096135 4.213808 3.047816 18 H 4.464734 2.800884 3.837339 4.560273 3.688175 19 H 3.735608 2.379417 3.865438 3.997797 2.578952 20 H 5.398589 3.936041 5.192102 5.195873 3.901996 21 H 4.721212 3.960306 4.646727 3.476761 2.427607 22 H 5.416394 4.311870 4.746954 4.217802 3.646060 23 H 3.654850 2.773287 2.461607 2.798444 3.014214 24 H 6.153916 6.009618 5.172364 3.993988 4.960303 25 H 6.321525 5.465951 5.025915 4.850860 5.224162 26 C 7.253100 6.388555 5.573756 6.348367 7.002921 27 O 7.728198 6.642379 6.133841 6.828375 7.212629 28 O 7.896616 7.121720 6.142138 7.220561 8.004541 29 C 8.949790 8.001821 7.197901 8.451687 9.079730 30 C 9.848334 9.047852 8.077349 9.456187 10.235568 31 H 10.339948 9.654307 8.570241 9.736324 10.638351 32 H 9.398379 8.705658 7.642115 9.199598 10.045411 33 H 10.691775 9.791605 8.931887 10.404160 11.088805 34 H 8.634745 7.542755 6.917835 8.388476 8.848258 35 H 9.608334 8.592212 7.887403 8.920118 9.476801 36 H 5.570033 5.357632 3.886268 4.942396 6.118949 37 H 7.199446 6.977665 5.561840 6.179986 7.421508 38 H 6.903866 7.028693 5.626440 5.194745 6.630404 39 N 6.162907 6.639051 4.958380 4.993727 6.628912 40 H 5.505340 6.057500 4.309968 4.713865 6.323878 41 H 7.052230 7.457681 5.760892 5.988609 7.595915 42 H 3.852143 4.123624 2.651216 2.526934 4.006121 43 N 4.981698 5.580332 4.346087 2.898115 4.508062 44 H 5.720832 6.238463 5.173340 3.425528 4.845342 45 C 4.785109 5.789172 4.463594 3.079897 4.791491 46 O 4.274811 5.431262 3.944466 3.206651 4.921101 47 C 5.772437 6.920863 5.777530 3.991050 5.514724 48 H 5.897359 7.253031 6.098778 4.494995 5.979414 49 H 6.772721 7.821772 6.608491 4.877399 6.413063 50 H 5.713774 6.801406 5.906594 3.756551 5.047202 16 17 18 19 20 16 C 0.000000 17 C 1.533565 0.000000 18 H 2.191216 1.101994 0.000000 19 H 2.198306 1.100972 1.785789 0.000000 20 H 2.178761 1.101483 1.777042 1.768425 0.000000 21 H 1.103390 2.170060 3.096515 2.516059 2.529214 22 H 1.103577 2.154916 2.547411 3.087540 2.456329 23 H 2.150270 2.777084 2.572043 3.224958 3.761032 24 H 4.196023 5.600467 5.741493 6.167280 6.280718 25 H 3.375375 4.380777 4.185598 5.262720 4.896873 26 C 5.484641 6.041709 5.402055 6.843861 6.642796 27 O 5.316896 5.773708 5.132933 6.696771 6.190180 28 O 6.697549 7.141507 6.399233 7.868874 7.786027 29 C 7.574980 7.835117 6.995085 8.612617 8.357746 30 C 8.937076 9.194806 8.328766 9.903730 9.775997 31 H 9.365247 9.779775 8.986213 10.509235 10.377264 32 H 8.996041 9.197674 8.305862 9.804708 9.865973 33 H 9.684670 9.834417 8.921209 10.564021 10.342435 34 H 7.316092 7.365277 6.439266 8.116289 7.849402 35 H 7.742393 8.070864 7.291635 8.941059 8.483245 36 H 5.764146 6.348403 5.797984 6.742937 7.289858 37 H 6.760579 7.540244 7.031833 8.087671 8.378602 38 H 6.288129 7.446028 7.284580 7.923486 8.286153 39 N 6.928912 7.860001 7.615660 8.103055 8.849360 40 H 6.832327 7.604870 7.307750 7.747353 8.642296 41 H 7.751239 8.649830 8.324947 8.944459 9.621283 42 H 4.390990 5.264766 5.140069 5.434737 6.288256 43 N 5.124311 6.339150 6.508927 6.494100 7.255307 44 H 5.262929 6.617132 6.893720 6.840596 7.437315 45 C 5.989238 7.057223 7.238388 7.015609 8.031407 46 O 6.304893 7.162264 7.220455 7.023895 8.204770 47 C 6.897901 8.045529 8.378825 7.944168 8.949743 48 H 7.644039 8.677397 8.998510 8.459944 9.612782 49 H 7.530221 8.772985 9.082934 8.772998 9.648213 50 H 6.478164 7.663860 8.131388 7.537580 8.493092 21 22 23 24 25 21 H 0.000000 22 H 1.770643 0.000000 23 H 3.061793 2.494848 0.000000 24 H 4.463048 3.946650 3.531165 0.000000 25 H 4.119998 2.684131 2.726214 2.574127 0.000000 26 C 6.428589 4.958254 4.029418 4.320871 2.634684 27 O 6.262583 4.614093 4.276828 4.745023 2.533877 28 O 7.670259 6.253146 5.039727 5.369561 3.978266 29 C 8.590632 7.050336 6.072837 6.635750 4.931161 30 C 9.950964 8.476602 7.275144 7.686171 6.279738 31 H 10.327169 8.866387 7.703309 7.615937 6.472383 32 H 10.021235 8.664046 7.176664 7.822339 6.573739 33 H 10.719951 9.187324 8.111935 8.667614 7.092458 34 H 8.378313 6.842758 5.873778 7.009578 5.067525 35 H 8.715869 7.079201 6.470076 6.715274 4.899280 36 H 6.606761 5.776985 3.680998 4.250121 4.021278 37 H 7.550413 6.532954 4.893659 4.264900 4.208261 38 H 6.770754 6.132081 4.804297 2.664291 4.074644 39 N 7.453589 7.060199 5.111424 4.152789 5.382980 40 H 7.401756 7.084565 4.902439 4.664909 5.642808 41 H 8.331009 7.800751 5.875766 4.831377 5.888534 42 H 4.923467 4.736660 2.632555 3.061156 3.889543 43 N 5.274108 5.412218 4.043313 2.571420 4.626036 44 H 5.269565 5.441735 4.519268 2.274632 4.679420 45 C 6.076600 6.454967 4.863196 3.944566 5.889073 46 O 6.517196 6.860421 4.920545 4.732344 6.309407 47 C 6.764530 7.377177 6.115894 4.764800 6.998165 48 H 7.505089 8.217151 6.809703 5.799745 7.934633 49 H 7.410060 7.879830 6.722505 4.808920 7.216024 50 H 6.183354 6.986344 6.042664 4.710478 6.940389 26 27 28 29 30 26 C 0.000000 27 O 1.224207 0.000000 28 O 1.364527 2.249875 0.000000 29 C 2.372513 2.636770 1.422525 0.000000 30 C 3.651786 4.119197 2.380355 1.524367 0.000000 31 H 3.916459 4.471487 2.679094 2.175546 1.100903 32 H 3.966223 4.627805 2.628899 2.180110 1.100874 33 H 4.507831 4.757303 3.341118 2.167288 1.100612 34 H 2.717137 2.752820 2.065374 1.103164 2.178830 35 H 2.598782 2.473367 2.073650 1.101481 2.171449 36 H 2.953750 4.083356 2.958297 4.270598 4.830292 37 H 2.728871 3.930493 2.470379 3.812013 4.174321 38 H 4.127980 5.083403 4.527564 5.909591 6.482082 39 N 5.046149 6.172213 5.112082 6.489439 6.804180 40 H 5.225426 6.355015 5.234774 6.570960 6.869150 41 H 5.143445 6.324987 4.967383 6.272338 6.376684 42 H 4.507894 5.328480 5.124115 6.469035 7.279412 43 N 5.764257 6.521331 6.475988 7.877488 8.664114 44 H 6.097846 6.752177 6.908537 8.292111 9.132959 45 C 6.831650 7.668785 7.399980 8.806718 9.469294 46 O 6.913124 7.827341 7.326772 8.700858 9.262183 47 C 8.168504 8.954262 8.784882 10.200375 10.862189 48 H 8.979628 9.812415 9.513592 10.924625 11.512678 49 H 8.304925 9.114965 8.878920 10.299341 10.898419 50 H 8.436111 9.098779 9.194800 10.591178 11.377876 31 32 33 34 35 31 H 0.000000 32 H 1.781555 0.000000 33 H 1.781793 1.783422 0.000000 34 H 3.095590 2.554222 2.505108 0.000000 35 H 2.500500 3.092844 2.535022 1.790988 0.000000 36 H 5.028320 4.444019 5.864938 4.511042 5.019714 37 H 3.998724 4.025519 5.272766 4.465692 4.359823 38 H 6.192198 6.440474 7.563630 6.533801 6.205836 39 N 6.637326 6.421213 7.898036 6.972544 7.087844 40 H 6.842548 6.356010 7.936304 6.917118 7.287115 41 H 6.099701 5.971018 7.462551 6.857851 6.883274 42 H 7.444962 6.984692 8.299414 6.605177 7.024141 43 N 8.617689 8.479315 9.727074 8.194547 8.263590 44 H 9.018098 9.051489 10.188822 8.666586 8.558070 45 C 9.439270 9.147921 10.541917 9.086427 9.303225 46 O 9.308153 8.809861 10.318557 8.906968 9.324837 47 C 10.760545 10.575575 11.944539 10.525271 10.632606 48 H 11.433225 11.139426 12.594140 11.216895 11.429338 49 H 10.686069 10.663111 11.992297 10.732025 10.672472 50 H 11.314755 11.154278 12.443476 10.868466 10.959020 36 37 38 39 40 36 H 0.000000 37 H 1.771228 0.000000 38 H 3.073801 2.427544 0.000000 39 N 2.670240 2.772885 2.074295 0.000000 40 H 2.461778 3.128231 2.938896 1.018560 0.000000 41 H 2.906877 2.543631 2.383464 1.019004 1.629390 42 H 2.570240 3.719416 3.057026 2.693630 2.480451 43 N 4.177854 4.678568 2.846848 2.961573 3.244238 44 H 4.909518 5.162729 3.040083 3.656854 4.113334 45 C 4.777104 5.451603 3.790673 3.163218 3.200637 46 O 4.479028 5.408759 4.228184 3.013376 2.677019 47 C 6.255994 6.763476 4.814939 4.387342 4.549906 48 H 6.830456 7.445631 5.657392 4.889756 4.898316 49 H 6.513605 6.733998 4.597583 4.377523 4.754785 50 H 6.787278 7.345256 5.334921 5.198919 5.364509 41 42 43 44 45 41 H 0.000000 42 H 3.612913 0.000000 43 N 3.919719 2.051788 0.000000 44 H 4.522072 2.925623 1.013545 0.000000 45 C 4.122412 2.625066 1.374130 2.051189 0.000000 46 O 3.937432 2.561107 2.283473 3.160482 1.217824 47 C 5.244636 4.097947 2.433844 2.517015 1.523709 48 H 5.700555 4.729490 3.354152 3.584394 2.155570 49 H 5.105177 4.612266 2.751177 2.581154 2.171401 50 H 6.104049 4.431910 2.722398 2.553381 2.179966 46 47 48 49 50 46 O 0.000000 47 C 2.407192 0.000000 48 H 2.545019 1.096618 0.000000 49 H 3.114552 1.102265 1.785526 0.000000 50 H 3.138520 1.102485 1.786703 1.785413 0.000000 Stoichiometry C16H28N2O4 Framework group C1[X(C16H28N2O4)] Deg. of freedom 144 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 1.059962 -1.047395 -0.351811 2 6 0 -0.041234 -2.118574 -0.309468 3 6 0 -1.357601 -1.467913 0.178724 4 6 0 -1.734208 -0.180916 -0.535676 5 6 0 -0.800507 0.517858 -1.204966 6 6 0 0.648950 0.110712 -1.300453 7 8 0 1.536673 1.226344 -1.233721 8 6 0 1.433959 2.093478 -0.090826 9 6 0 2.629951 1.895146 0.872718 10 6 0 2.241420 1.917059 2.359705 11 1 0 3.114012 1.711737 2.999462 12 1 0 1.828051 2.889913 2.667639 13 1 0 1.483917 1.149392 2.587116 14 1 0 3.122200 0.934354 0.661185 15 1 0 3.398151 2.664925 0.683146 16 6 0 1.342177 3.528834 -0.638073 17 6 0 1.058189 4.600239 0.421769 18 1 0 0.142828 4.371021 0.990949 19 1 0 1.890639 4.708201 1.134167 20 1 0 0.915461 5.583775 -0.053152 21 1 0 2.280092 3.769017 -1.167314 22 1 0 0.536261 3.559194 -1.391372 23 1 0 0.496783 1.880683 0.453976 24 1 0 0.771666 -0.265313 -2.336770 25 1 0 -1.066193 1.433403 -1.734468 26 6 0 -3.090043 0.301954 -0.483305 27 8 0 -3.489029 1.338222 -0.998710 28 8 0 -3.942020 -0.494871 0.224606 29 6 0 -5.271431 -0.017568 0.393206 30 6 0 -6.095881 -1.146838 1.000436 31 1 0 -6.153394 -2.004699 0.312866 32 1 0 -5.656452 -1.497702 1.946861 33 1 0 -7.121477 -0.803192 1.203924 34 1 0 -5.256606 0.863054 1.057476 35 1 0 -5.686902 0.283297 -0.581537 36 1 0 -1.273451 -1.244986 1.257847 37 1 0 -2.167232 -2.206166 0.068504 38 1 0 -0.204055 -2.527647 -1.322739 39 7 0 0.366061 -3.228266 0.544558 40 1 0 0.524656 -2.909060 1.498718 41 1 0 -0.372112 -3.928694 0.598127 42 1 0 1.159737 -0.657489 0.674256 43 7 0 2.383012 -1.487439 -0.748634 44 1 0 2.612024 -1.459293 -1.735566 45 6 0 3.283040 -2.089253 0.097536 46 8 0 3.100480 -2.208829 1.295647 47 6 0 4.554206 -2.575374 -0.587674 48 1 0 5.235293 -3.001074 0.158966 49 1 0 4.318799 -3.353161 -1.332402 50 1 0 5.069269 -1.749178 -1.104957 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3194446 0.1754767 0.1298587 Standard basis: 6-31G(d) (6D, 7F) There are 386 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 386 basis functions, 728 primitive gaussians, 386 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1963.0936807420 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 386 RedAO= T NBF= 386 NBsUse= 386 1.00D-06 NBFU= 386 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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) = -1036.96419230 A.U. after 13 cycles Convg = 0.7746D-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 0.008877938 -0.000219474 -0.008992688 2 6 0.002891549 -0.003430347 0.004474755 3 6 0.003691856 0.002241904 0.002129680 4 6 -0.032589530 -0.011114550 -0.008345000 5 6 0.002631162 -0.002059417 -0.000737414 6 6 -0.002472308 0.002914659 -0.000711482 7 8 -0.002134878 0.003809902 0.004218761 8 6 0.004601789 -0.002160956 -0.003204920 9 6 -0.004063679 -0.004771159 -0.001256135 10 6 0.002255540 -0.003302372 -0.000414650 11 1 0.001422573 0.003248055 0.001168366 12 1 -0.003057715 0.000305544 0.001463488 13 1 -0.000504618 0.000671014 -0.003244975 14 1 0.003631313 0.003134438 0.001240460 15 1 0.000715831 0.000600877 0.003327099 16 6 0.002264873 0.004554816 0.000537835 17 6 0.001923860 -0.001522974 -0.003040684 18 1 -0.001825581 0.000543087 -0.002861661 19 1 0.000954889 0.001919738 0.002798403 20 1 -0.002132572 -0.001823990 0.002408447 21 1 0.000844710 -0.000374312 0.003588484 22 1 -0.002570452 -0.003229624 -0.001474815 23 1 -0.003069741 0.001084356 -0.000692575 24 1 0.000440645 -0.003100425 -0.003534010 25 1 0.000145201 -0.002140831 0.002148476 26 6 0.041137725 0.018454108 0.012723042 27 8 -0.005846818 -0.003517978 -0.001080208 28 8 -0.016350047 -0.004717364 -0.009174266 29 6 0.011280270 0.003398023 0.008600739 30 6 -0.001559334 -0.001897376 0.002274179 31 1 0.002414557 -0.001714676 -0.002244642 32 1 0.001167042 0.003560406 -0.000384148 33 1 -0.002744482 -0.000033847 -0.002265111 34 1 -0.002875737 0.003923613 0.001203669 35 1 0.000250524 -0.004777726 -0.002948461 36 1 -0.003121298 0.001358707 0.002799305 37 1 0.001927722 -0.002323097 -0.003444006 38 1 0.001367600 -0.002017254 -0.002233077 39 7 -0.006275488 0.000305051 0.003236567 40 1 -0.001675495 0.000467256 -0.003384760 41 1 0.000560583 0.002264591 0.000286461 42 1 -0.000677399 0.002795725 0.000119096 43 7 -0.007456437 0.000232496 0.005050271 44 1 0.001520025 -0.001745472 0.000853577 45 6 -0.002311280 0.006348660 -0.001758555 46 8 0.006234078 -0.008083957 0.000913442 47 6 -0.004508970 0.001719751 -0.002369487 48 1 0.003247912 0.002727714 0.001216734 49 1 0.001925351 -0.001592791 -0.002657803 50 1 -0.000503260 -0.000912524 0.003674200 ------------------------------------------------------------------- Cartesian Forces: Max 0.041137725 RMS 0.005914788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.029372757 RMS 0.002898834 Search for a local minimum. Step number 2 out of a maximum of 277 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.88D-02 DEPred=-3.10D-02 R= 9.27D-01 SS= 1.41D+00 RLast= 3.60D-01 DXNew= 5.0454D-01 1.0794D+00 Trust test= 9.27D-01 RLast= 3.60D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00271 0.00317 0.00326 Eigenvalues --- 0.00460 0.00545 0.00604 0.01025 0.01122 Eigenvalues --- 0.01126 0.01191 0.01323 0.01327 0.01387 Eigenvalues --- 0.01435 0.01510 0.01813 0.01964 0.02048 Eigenvalues --- 0.02406 0.02565 0.02897 0.03251 0.03282 Eigenvalues --- 0.03290 0.03945 0.04084 0.04223 0.04472 Eigenvalues --- 0.04692 0.04742 0.04751 0.04781 0.05289 Eigenvalues --- 0.05294 0.05329 0.05332 0.05432 0.05477 Eigenvalues --- 0.05540 0.05574 0.05578 0.05714 0.05717 Eigenvalues --- 0.05854 0.06050 0.07144 0.07292 0.07324 Eigenvalues --- 0.07932 0.08512 0.08610 0.09660 0.09896 Eigenvalues --- 0.11220 0.12333 0.12353 0.12415 0.13624 Eigenvalues --- 0.15346 0.15866 0.15919 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 0.16046 0.16729 0.17044 0.18855 Eigenvalues --- 0.19739 0.19970 0.21758 0.21925 0.21964 Eigenvalues --- 0.22006 0.23055 0.23988 0.24996 0.24998 Eigenvalues --- 0.25000 0.25000 0.25000 0.27078 0.27655 Eigenvalues --- 0.27905 0.27955 0.28099 0.28544 0.28747 Eigenvalues --- 0.29110 0.29129 0.30560 0.30707 0.30876 Eigenvalues --- 0.31671 0.31748 0.31845 0.31858 0.31960 Eigenvalues --- 0.31980 0.31990 0.32022 0.32032 0.32044 Eigenvalues --- 0.32076 0.32108 0.32112 0.32135 0.32157 Eigenvalues --- 0.32172 0.32184 0.32191 0.32202 0.32205 Eigenvalues --- 0.32226 0.32270 0.32383 0.32814 0.33601 Eigenvalues --- 0.38234 0.39427 0.41177 0.41530 0.43003 Eigenvalues --- 0.44148 0.44408 0.44559 0.49196 0.50054 Eigenvalues --- 0.51122 0.54129 1.00134 1.00969 RFO step: Lambda=-1.14517151D-02 EMin= 2.29963799D-03 Quartic linear search produced a step of 0.46208. Iteration 1 RMS(Cart)= 0.14696424 RMS(Int)= 0.00701613 Iteration 2 RMS(Cart)= 0.01065000 RMS(Int)= 0.00030510 Iteration 3 RMS(Cart)= 0.00009446 RMS(Int)= 0.00030184 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00030184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90419 0.00400 0.00390 0.01318 0.01704 2.92123 R2 2.93368 -0.00135 0.00944 -0.02354 -0.01430 2.91938 R3 2.08281 -0.00271 -0.00857 -0.00306 -0.01163 2.07119 R4 2.73950 -0.00058 -0.00035 -0.00176 -0.00211 2.73739 R5 2.92420 0.00123 0.00905 -0.01006 -0.00070 2.92350 R6 2.08776 -0.00298 -0.00973 -0.00322 -0.01295 2.07481 R7 2.75581 0.00163 0.01337 -0.00744 0.00593 2.76174 R8 2.87124 -0.00178 0.00782 -0.01067 -0.00261 2.86863 R9 2.08837 -0.00284 -0.00943 -0.00288 -0.01231 2.07606 R10 2.08099 -0.00382 -0.01229 -0.00427 -0.01656 2.06442 R11 2.54098 -0.00353 -0.00008 -0.00433 -0.00445 2.53653 R12 2.72160 0.02937 0.06655 0.01401 0.08056 2.80215 R13 2.85080 -0.00156 -0.00177 -0.00191 -0.00396 2.84684 R14 2.06074 -0.00231 -0.01171 0.00205 -0.00966 2.05108 R15 2.69718 -0.00479 -0.00043 -0.01579 -0.01622 2.68096 R16 2.09615 -0.00307 -0.00848 -0.00496 -0.01344 2.08271 R17 2.71798 0.00161 0.00902 -0.00346 0.00556 2.72354 R18 2.92642 -0.00102 0.00152 -0.00657 -0.00505 2.92137 R19 2.90806 -0.00152 -0.00506 -0.00236 -0.00743 2.90064 R20 2.08760 -0.00258 -0.00946 -0.00174 -0.01120 2.07640 R21 2.90463 -0.00096 -0.00032 -0.00431 -0.00464 2.90000 R22 2.07885 -0.00342 -0.01325 -0.00159 -0.01484 2.06402 R23 2.08610 -0.00326 -0.01006 -0.00406 -0.01412 2.07198 R24 2.08116 -0.00369 -0.01132 -0.00463 -0.01595 2.06521 R25 2.08054 -0.00337 -0.01095 -0.00358 -0.01454 2.06600 R26 2.08285 -0.00332 -0.01089 -0.00346 -0.01434 2.06851 R27 2.89802 -0.00024 0.00024 -0.00135 -0.00112 2.89690 R28 2.08510 -0.00341 -0.01117 -0.00362 -0.01479 2.07031 R29 2.08546 -0.00412 -0.01183 -0.00613 -0.01795 2.06750 R30 2.08247 -0.00339 -0.01111 -0.00355 -0.01466 2.06781 R31 2.08054 -0.00332 -0.01057 -0.00370 -0.01428 2.06626 R32 2.08150 -0.00366 -0.01148 -0.00435 -0.01583 2.06567 R33 2.31342 -0.00574 0.00916 -0.01714 -0.00798 2.30544 R34 2.57858 -0.00473 -0.00738 -0.00595 -0.01333 2.56525 R35 2.68818 0.00930 0.00767 0.02242 0.03009 2.71827 R36 2.88064 -0.00237 -0.00833 -0.00291 -0.01123 2.86940 R37 2.08468 -0.00443 -0.01321 -0.00616 -0.01937 2.06531 R38 2.08150 -0.00474 -0.01379 -0.00688 -0.02067 2.06082 R39 2.08040 -0.00370 -0.01148 -0.00451 -0.01598 2.06442 R40 2.08035 -0.00372 -0.01125 -0.00481 -0.01606 2.06429 R41 2.07985 -0.00346 -0.01161 -0.00333 -0.01493 2.06492 R42 1.92480 -0.00019 -0.00088 0.00028 -0.00061 1.92419 R43 1.92564 0.00033 0.00034 0.00069 0.00103 1.92667 R44 1.91532 -0.00238 -0.00687 -0.00077 -0.00765 1.90768 R45 2.59673 -0.00226 -0.00452 -0.00202 -0.00654 2.59019 R46 2.30135 0.00967 0.00939 0.00450 0.01389 2.31524 R47 2.87939 0.00021 0.00613 -0.00519 0.00094 2.88033 R48 2.07231 -0.00405 -0.01510 -0.00240 -0.01749 2.05482 R49 2.08298 -0.00358 -0.01004 -0.00539 -0.01544 2.06754 R50 2.08339 -0.00371 -0.00989 -0.00610 -0.01599 2.06740 A1 1.92526 0.00066 0.00429 -0.00879 -0.00438 1.92089 A2 1.86062 0.00186 0.00577 0.02313 0.02871 1.88934 A3 2.03747 -0.00499 -0.02979 -0.01772 -0.04736 1.99011 A4 1.90597 -0.00074 -0.00401 -0.00786 -0.01186 1.89411 A5 1.87633 0.00348 0.02315 0.02147 0.04498 1.92131 A6 1.85417 -0.00024 0.00089 -0.01066 -0.00995 1.84422 A7 1.90198 -0.00062 -0.00717 0.00802 -0.00067 1.90131 A8 1.91602 -0.00104 -0.00317 -0.02401 -0.02777 1.88825 A9 1.92452 0.00040 -0.00336 0.01850 0.01346 1.93798 A10 1.89618 0.00058 -0.00368 -0.01222 -0.01539 1.88079 A11 1.95282 0.00287 0.03348 0.03091 0.06391 2.01672 A12 1.87184 -0.00226 -0.01599 -0.02314 -0.03871 1.83313 A13 2.00279 -0.00243 0.00844 -0.04213 -0.03308 1.96972 A14 1.90510 -0.00084 -0.00781 0.00034 -0.00716 1.89794 A15 1.88806 0.00203 0.00214 0.02059 0.02235 1.91041 A16 1.88298 0.00237 0.00766 0.03369 0.04103 1.92401 A17 1.91619 0.00051 -0.00519 0.00485 -0.00023 1.91596 A18 1.86393 -0.00166 -0.00630 -0.01636 -0.02262 1.84131 A19 2.09683 0.00268 -0.00659 0.02640 0.01971 2.11654 A20 2.09468 0.00374 0.00522 0.01279 0.01803 2.11271 A21 2.09160 -0.00642 0.00139 -0.03907 -0.03766 2.05394 A22 2.16329 0.00150 0.00574 0.00600 0.01111 2.17439 A23 2.10460 -0.00268 -0.00967 -0.01206 -0.02145 2.08315 A24 2.01523 0.00117 0.00390 0.00599 0.01017 2.02539 A25 2.00097 -0.00234 -0.00194 -0.03452 -0.03729 1.96369 A26 1.97128 0.00106 0.02032 -0.01419 0.00615 1.97743 A27 1.86368 0.00108 -0.00256 0.02422 0.02219 1.88587 A28 1.96457 0.00095 -0.00926 0.00618 -0.00331 1.96126 A29 1.83063 0.00124 0.00373 0.03843 0.04263 1.87326 A30 1.81300 -0.00191 -0.01252 -0.01116 -0.02383 1.78917 A31 2.05328 -0.00078 0.02298 -0.02755 -0.00457 2.04871 A32 1.94126 -0.00210 0.00420 -0.02675 -0.02256 1.91870 A33 1.85878 -0.00028 -0.00637 0.00362 -0.00256 1.85622 A34 1.91381 0.00030 0.00060 -0.00951 -0.00905 1.90476 A35 1.96794 0.00260 0.00250 0.01790 0.02030 1.98824 A36 1.90040 -0.00052 -0.00097 -0.00064 -0.00207 1.89832 A37 1.88015 0.00004 -0.00012 0.01612 0.01587 1.89602 A38 1.98765 0.00227 0.01177 0.00031 0.01221 1.99986 A39 1.91537 -0.00303 -0.01160 -0.02421 -0.03599 1.87938 A40 1.91908 -0.00107 -0.00519 -0.00689 -0.01222 1.90686 A41 1.88765 0.00122 0.00492 0.01377 0.01886 1.90652 A42 1.90932 -0.00052 -0.00383 0.00731 0.00354 1.91285 A43 1.83860 0.00108 0.00348 0.01085 0.01382 1.85242 A44 1.93804 -0.00062 0.00065 -0.00593 -0.00529 1.93275 A45 1.95852 0.00012 0.00280 -0.00120 0.00160 1.96012 A46 1.94271 -0.00048 -0.00217 -0.00237 -0.00454 1.93816 A47 1.87523 0.00041 -0.00028 0.00495 0.00467 1.87990 A48 1.87008 0.00044 -0.00017 0.00253 0.00234 1.87242 A49 1.87517 0.00019 -0.00094 0.00267 0.00174 1.87690 A50 2.00085 0.00003 0.00360 -0.00219 0.00140 2.00225 A51 1.89959 -0.00081 -0.00520 -0.01053 -0.01578 1.88382 A52 1.88805 -0.00076 -0.00501 -0.00094 -0.00613 1.88192 A53 1.91433 0.00047 0.00155 0.00232 0.00386 1.91819 A54 1.89366 0.00135 0.00655 0.01595 0.02249 1.91615 A55 1.86227 -0.00032 -0.00179 -0.00478 -0.00682 1.85545 A56 1.94491 0.00038 0.00134 -0.00052 0.00082 1.94574 A57 1.95592 0.00038 0.00355 -0.00040 0.00315 1.95907 A58 1.92820 -0.00047 -0.00078 -0.00108 -0.00186 1.92634 A59 1.89045 -0.00078 -0.00410 -0.00599 -0.01009 1.88036 A60 1.87632 0.00000 -0.00097 0.00065 -0.00032 1.87600 A61 1.86440 0.00049 0.00071 0.00762 0.00832 1.87272 A62 2.18379 0.00101 0.03672 -0.03159 0.00512 2.18890 A63 1.99421 -0.01083 -0.04633 -0.01258 -0.05892 1.93529 A64 2.10509 0.00982 0.00969 0.04419 0.05387 2.15897 A65 2.03651 -0.00211 -0.01448 0.00309 -0.01139 2.02512 A66 1.87978 -0.00043 -0.00448 0.00533 0.00085 1.88063 A67 1.90356 -0.00010 0.00288 -0.00550 -0.00267 1.90089 A68 1.91693 -0.00114 -0.00190 -0.00929 -0.01129 1.90564 A69 1.93775 0.00103 0.00287 0.00826 0.01110 1.94884 A70 1.92929 0.00281 0.01048 0.01822 0.02866 1.95795 A71 1.89641 -0.00218 -0.00983 -0.01723 -0.02726 1.86915 A72 1.93556 0.00000 0.00000 0.00109 0.00109 1.93665 A73 1.94194 -0.00035 0.00049 -0.00354 -0.00307 1.93887 A74 1.92445 -0.00111 -0.00599 -0.00402 -0.01004 1.91441 A75 1.88539 0.00037 0.00100 0.00392 0.00492 1.89031 A76 1.88609 0.00060 0.00282 0.00236 0.00517 1.89126 A77 1.88864 0.00055 0.00196 0.00049 0.00241 1.89106 A78 1.93223 -0.00004 -0.00031 0.00581 0.00553 1.93776 A79 1.92998 -0.00291 -0.00507 -0.01321 -0.01825 1.91173 A80 1.85351 0.00257 0.00891 0.02390 0.03286 1.88637 A81 2.05367 0.00186 0.00519 0.00687 0.01145 2.06512 A82 2.16778 -0.00541 -0.01249 -0.01909 -0.03218 2.13560 A83 2.05306 0.00367 0.00790 0.01962 0.02693 2.07999 A84 2.15392 -0.00295 -0.01484 -0.00147 -0.01680 2.13712 A85 1.99241 0.00027 -0.00423 0.00552 0.00076 1.99316 A86 2.13667 0.00266 0.01899 -0.00487 0.01354 2.15021 A87 1.91326 -0.00258 -0.01274 -0.00817 -0.02085 1.89241 A88 1.92920 0.00084 0.00680 -0.00027 0.00653 1.93573 A89 1.94085 0.00055 0.00791 -0.00364 0.00427 1.94511 A90 1.89519 0.00088 0.00208 0.00516 0.00730 1.90249 A91 1.89675 0.00111 0.00252 0.00700 0.00958 1.90633 A92 1.88763 -0.00075 -0.00666 0.00038 -0.00635 1.88129 D1 -1.02684 -0.00118 0.00519 -0.06475 -0.05982 -1.08667 D2 1.04791 -0.00146 -0.00570 -0.08899 -0.09455 0.95336 D3 3.10653 -0.00461 -0.02963 -0.12079 -0.15019 2.95634 D4 1.04048 -0.00062 0.00600 -0.06542 -0.05962 0.98086 D5 3.11524 -0.00090 -0.00489 -0.08966 -0.09435 3.02089 D6 -1.10933 -0.00406 -0.02881 -0.12146 -0.14999 -1.25932 D7 3.10845 -0.00262 -0.00736 -0.07288 -0.08071 3.02773 D8 -1.09999 -0.00290 -0.01825 -0.09712 -0.11544 -1.21543 D9 0.95863 -0.00605 -0.04218 -0.12892 -0.17108 0.78755 D10 0.70925 0.00136 0.00333 0.05918 0.06225 0.77149 D11 2.99114 0.00154 0.00750 0.02147 0.02893 3.02007 D12 -1.31005 0.00042 0.00149 0.01515 0.01667 -1.29337 D13 -1.33011 -0.00084 -0.00379 0.04086 0.03701 -1.29309 D14 0.95179 -0.00066 0.00038 0.00315 0.00369 0.95548 D15 2.93378 -0.00177 -0.00563 -0.00318 -0.00856 2.92522 D16 2.94850 -0.00202 -0.01489 0.04600 0.03104 2.97953 D17 -1.05280 -0.00185 -0.01072 0.00829 -0.00228 -1.05508 D18 0.92920 -0.00296 -0.01673 0.00197 -0.01454 0.91466 D19 1.56976 -0.00097 -0.00048 -0.08821 -0.08975 1.48001 D20 -1.42702 -0.00227 -0.00602 -0.15145 -0.15833 -1.58535 D21 -0.60320 -0.00109 -0.00463 -0.08133 -0.08535 -0.68855 D22 2.68321 -0.00240 -0.01017 -0.14457 -0.15393 2.52928 D23 -2.64197 -0.00181 -0.01129 -0.07733 -0.08847 -2.73045 D24 0.64444 -0.00311 -0.01683 -0.14057 -0.15705 0.48738 D25 0.85757 -0.00152 -0.00482 0.00268 -0.00262 0.85495 D26 -1.25793 -0.00230 -0.01472 -0.01240 -0.02770 -1.28563 D27 3.00330 -0.00098 -0.00418 -0.00440 -0.00908 2.99422 D28 -1.22955 -0.00024 0.00558 0.03416 0.03972 -1.18983 D29 2.93814 -0.00102 -0.00432 0.01909 0.01463 2.95278 D30 0.91619 0.00029 0.00622 0.02708 0.03325 0.94944 D31 2.99038 0.00046 0.00765 0.05198 0.05985 3.05023 D32 0.87489 -0.00032 -0.00225 0.03690 0.03476 0.90965 D33 -1.14707 0.00099 0.00829 0.04490 0.05338 -1.09368 D34 1.06299 -0.00027 0.00038 -0.03442 -0.03336 1.02963 D35 3.11235 0.00108 0.00807 -0.00949 -0.00077 3.11158 D36 -1.05688 -0.00172 -0.01027 -0.07851 -0.08989 -1.14677 D37 0.99248 -0.00037 -0.00258 -0.05358 -0.05730 0.93518 D38 -3.13457 -0.00266 -0.01556 -0.06681 -0.08189 3.06672 D39 -1.08522 -0.00131 -0.00787 -0.04188 -0.04930 -1.13452 D40 -0.34359 0.00038 0.00001 0.01516 0.01500 -0.32859 D41 2.81138 0.00044 -0.00148 0.00557 0.00388 2.81527 D42 1.78398 -0.00055 0.00108 0.01255 0.01338 1.79736 D43 -1.34424 -0.00049 -0.00041 0.00296 0.00226 -1.34198 D44 -2.47414 -0.00094 -0.00484 0.01448 0.00939 -2.46475 D45 0.68083 -0.00087 -0.00633 0.00489 -0.00173 0.67910 D46 -0.00492 0.00061 0.00188 0.01160 0.01336 0.00844 D47 3.12327 -0.00016 -0.00341 0.00518 0.00202 3.12530 D48 3.12332 0.00063 0.00340 0.02157 0.02453 -3.13533 D49 -0.03167 -0.00015 -0.00189 0.01514 0.01319 -0.01848 D50 3.11312 0.00029 0.00329 0.01216 0.01530 3.12841 D51 -0.01371 0.00004 -0.00129 0.00966 0.00822 -0.00549 D52 -0.01514 0.00028 0.00188 0.00210 0.00414 -0.01100 D53 3.14122 0.00004 -0.00269 -0.00040 -0.00294 3.13828 D54 -0.18667 -0.00150 -0.00271 -0.04875 -0.05099 -0.23766 D55 -2.47182 -0.00174 -0.02145 -0.00141 -0.02280 -2.49462 D56 1.85165 -0.00062 -0.00443 -0.01255 -0.01703 1.83461 D57 2.96770 -0.00074 0.00235 -0.04250 -0.03977 2.92794 D58 0.68255 -0.00098 -0.01639 0.00484 -0.01158 0.67098 D59 -1.27717 0.00015 0.00063 -0.00630 -0.00581 -1.28298 D60 -1.32588 0.00177 -0.00454 0.08884 0.08458 -1.24130 D61 0.97414 0.00030 0.00300 0.03188 0.03437 1.00852 D62 2.94473 0.00111 -0.00416 0.07340 0.06946 3.01419 D63 1.86741 -0.00130 0.00618 -0.02785 -0.02164 1.84577 D64 -2.26525 0.00044 0.00765 -0.01967 -0.01198 -2.27723 D65 -0.23557 0.00049 0.00432 -0.00356 0.00069 -0.23488 D66 -2.43594 0.00000 -0.00524 -0.00345 -0.00872 -2.44466 D67 -0.31717 0.00091 0.00086 -0.00328 -0.00271 -0.31987 D68 1.69747 -0.00013 -0.00482 -0.00798 -0.01274 1.68473 D69 1.76056 0.00005 -0.00172 -0.00155 -0.00317 1.75739 D70 -2.40385 0.00096 0.00438 -0.00138 0.00284 -2.40101 D71 -0.38921 -0.00008 -0.00130 -0.00607 -0.00719 -0.39641 D72 -0.32508 -0.00129 -0.00249 -0.03261 -0.03500 -0.36008 D73 1.79370 -0.00038 0.00361 -0.03244 -0.02899 1.76470 D74 -2.47485 -0.00142 -0.00208 -0.03714 -0.03902 -2.51388 D75 3.02092 0.00123 0.00237 0.04755 0.04988 3.07080 D76 -1.11147 0.00124 0.00297 0.04091 0.04382 -1.06765 D77 0.90559 0.00003 -0.00474 0.02921 0.02454 0.93014 D78 -1.12849 0.00002 0.00481 0.02768 0.03237 -1.09612 D79 1.02231 0.00003 0.00541 0.02104 0.02630 1.04861 D80 3.03937 -0.00118 -0.00230 0.00934 0.00703 3.04640 D81 0.96882 0.00100 0.00506 0.04868 0.05380 1.02262 D82 3.11963 0.00101 0.00565 0.04203 0.04773 -3.11583 D83 -1.14650 -0.00020 -0.00206 0.03034 0.02846 -1.11804 D84 3.08178 -0.00037 -0.00074 0.00915 0.00846 3.09024 D85 -1.10235 -0.00019 0.00126 0.01052 0.01182 -1.09053 D86 0.99989 -0.00019 0.00047 0.01145 0.01196 1.01185 D87 0.94768 0.00111 0.00279 0.02989 0.03266 0.98035 D88 3.04673 0.00128 0.00478 0.03126 0.03603 3.08276 D89 -1.13421 0.00128 0.00400 0.03219 0.03616 -1.09805 D90 -1.04632 -0.00054 -0.00198 0.00594 0.00395 -1.04237 D91 1.05273 -0.00037 0.00002 0.00732 0.00732 1.06005 D92 -3.12821 -0.00037 -0.00076 0.00825 0.00745 -3.12076 D93 -0.96681 -0.00017 -0.00130 -0.01093 -0.01228 -0.97909 D94 1.15485 -0.00065 -0.00312 -0.01932 -0.02249 1.13236 D95 -3.05149 -0.00011 -0.00043 -0.01070 -0.01118 -3.06267 D96 -3.10969 0.00051 0.00174 0.00269 0.00446 -3.10523 D97 -0.98802 0.00003 -0.00008 -0.00569 -0.00575 -0.99378 D98 1.08882 0.00057 0.00260 0.00293 0.00556 1.09439 D99 1.14543 -0.00013 -0.00060 -0.00185 -0.00243 1.14300 D100 -3.01610 -0.00061 -0.00242 -0.01024 -0.01264 -3.02874 D101 -0.93925 -0.00007 0.00026 -0.00162 -0.00132 -0.94057 D102 3.06316 0.00169 0.01051 0.06122 0.07174 3.13490 D103 -0.06440 0.00153 0.00572 0.05952 0.06524 0.00084 D104 2.98222 0.00102 0.00404 0.02729 0.03130 3.01352 D105 -1.19640 0.00194 0.00653 0.03721 0.04363 -1.15277 D106 0.88013 -0.00146 -0.00486 0.00738 0.00266 0.88279 D107 -1.11075 0.00014 0.00063 0.01032 0.01093 -1.09981 D108 0.98831 0.00038 0.00222 0.01364 0.01583 1.00414 D109 3.08404 0.00011 0.00102 0.00928 0.01029 3.09433 D110 3.08951 -0.00007 -0.00179 0.00891 0.00715 3.09665 D111 -1.09462 0.00017 -0.00020 0.01223 0.01204 -1.08258 D112 1.00111 -0.00010 -0.00140 0.00788 0.00651 1.00762 D113 0.98355 0.00012 0.00174 0.01295 0.01469 0.99823 D114 3.08260 0.00036 0.00332 0.01628 0.01959 3.10219 D115 -1.10485 0.00010 0.00212 0.01192 0.01405 -1.09080 D116 -0.11448 -0.00104 -0.00952 -0.03455 -0.04337 -0.15785 D117 3.04752 -0.00004 0.00329 0.00979 0.01273 3.06025 D118 -3.11130 -0.00221 -0.01484 -0.09679 -0.11128 3.06060 D119 0.05070 -0.00121 -0.00203 -0.05245 -0.05518 -0.00448 D120 3.09845 -0.00060 -0.00670 -0.02849 -0.03552 3.06293 D121 -1.09623 -0.00063 -0.00786 -0.02746 -0.03570 -1.13193 D122 1.00067 -0.00065 -0.00667 -0.02955 -0.03650 0.96418 D123 -0.02297 0.00046 0.00582 0.01531 0.02146 -0.00150 D124 2.06554 0.00043 0.00466 0.01635 0.02128 2.08682 D125 -2.12075 0.00041 0.00585 0.01425 0.02049 -2.10026 Item Value Threshold Converged? Maximum Force 0.029373 0.000450 NO RMS Force 0.002899 0.000300 NO Maximum Displacement 0.794421 0.001800 NO RMS Displacement 0.149540 0.001200 NO Predicted change in Energy=-8.579333D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.079591 0.060376 0.010129 2 6 0 0.026602 0.125444 1.553699 3 6 0 1.470108 0.077317 2.108085 4 6 0 2.398915 1.061665 1.420526 5 6 0 2.093401 1.589025 0.224595 6 6 0 0.834638 1.287922 -0.546344 7 8 0 1.061241 1.220586 -1.945212 8 6 0 2.030751 0.262912 -2.414328 9 6 0 1.311055 -0.935501 -3.074419 10 6 0 1.930302 -2.304017 -2.760207 11 1 0 1.344354 -3.107265 -3.213859 12 1 0 2.955455 -2.390412 -3.130151 13 1 0 1.952453 -2.487119 -1.681250 14 1 0 0.272044 -0.924852 -2.737803 15 1 0 1.281148 -0.785915 -4.160200 16 6 0 2.967519 1.024990 -3.361837 17 6 0 4.142480 0.201266 -3.901237 18 1 0 4.739581 -0.224579 -3.089151 19 1 0 3.811894 -0.622921 -4.539193 20 1 0 4.805043 0.830846 -4.500837 21 1 0 2.366931 1.407622 -4.194389 22 1 0 3.344537 1.901583 -2.826632 23 1 0 2.617255 -0.103610 -1.560512 24 1 0 0.174784 2.165772 -0.453336 25 1 0 2.772924 2.301683 -0.231942 26 6 0 3.678518 1.471736 2.047630 27 8 0 4.488237 2.244270 1.561926 28 8 0 3.845966 0.862045 3.248869 29 6 0 5.060810 1.175984 3.952236 30 6 0 4.972248 0.548457 5.332083 31 1 0 4.148117 0.979413 5.905249 32 1 0 4.815461 -0.530457 5.263888 33 1 0 5.901727 0.727167 5.878112 34 1 0 5.909523 0.785382 3.385157 35 1 0 5.177983 2.259190 3.999294 36 1 0 1.855095 -0.946134 2.001950 37 1 0 1.453946 0.273164 3.182712 38 1 0 -0.410600 1.090665 1.841231 39 7 0 -0.888448 -0.879944 2.090089 40 1 0 -0.604071 -1.817602 1.813074 41 1 0 -0.884174 -0.835946 3.108678 42 1 0 0.627182 -0.844696 -0.276680 43 7 0 -1.219693 -0.052251 -0.620359 44 1 0 -1.741988 0.793687 -0.795535 45 6 0 -1.795190 -1.263577 -0.903597 46 8 0 -1.187714 -2.321806 -0.793245 47 6 0 -3.209536 -1.167672 -1.463623 48 1 0 -3.542989 -2.168223 -1.728312 49 1 0 -3.895610 -0.748065 -0.721815 50 1 0 -3.245842 -0.529257 -2.351314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545849 0.000000 3 C 2.516991 1.547052 0.000000 4 C 2.893279 2.553843 1.518012 0.000000 5 C 2.537360 2.860113 2.494252 1.342274 0.000000 6 C 1.544871 2.532678 2.985864 2.523239 1.506484 7 O 2.476506 3.809487 4.231248 3.625303 2.430878 8 C 3.118660 4.447555 4.560810 3.934420 2.954050 9 C 3.467378 4.918831 5.282939 5.037524 4.227149 10 C 4.085370 5.304351 5.439007 5.387573 4.908301 11 H 4.693365 5.909017 6.203262 6.322152 5.868490 12 H 4.913076 6.070104 5.977881 5.738923 5.275735 13 H 3.585820 4.582497 4.600874 4.734365 4.501895 14 H 2.925550 4.424969 5.091397 5.075582 4.291004 15 H 4.421718 5.920566 6.330266 5.983934 5.052378 16 C 4.543211 5.798333 5.749815 4.816187 3.734262 17 C 5.641428 6.833925 6.577910 5.665817 4.811143 18 H 5.603770 6.625009 6.147508 5.241215 4.612195 19 H 5.923961 7.211922 7.082415 6.352369 5.526264 20 H 6.578172 7.745225 7.440932 6.395724 5.500686 21 H 4.972421 6.337321 6.503475 5.625654 4.431156 22 H 4.700758 5.775003 5.585057 4.431480 3.312554 23 H 2.988904 4.057372 3.848024 3.208135 2.515163 24 H 2.157905 2.865848 3.549702 3.110814 2.115022 25 H 3.512278 3.932788 3.481503 2.099566 1.085384 26 C 4.369854 3.923387 2.612496 1.482835 2.418638 27 O 5.158840 4.939199 3.755407 2.404957 2.820113 28 O 5.031668 4.243080 2.749889 2.340222 3.570184 29 C 6.449599 5.674493 4.183432 3.675365 4.782408 30 C 7.245655 6.238152 4.783422 4.710170 5.954576 31 H 7.221494 6.054101 4.733283 4.814479 6.071517 32 H 7.097854 6.093348 4.638952 4.811027 6.107069 33 H 8.293075 7.319816 5.854456 5.679053 6.870837 34 H 6.775290 6.196654 4.673401 4.032428 5.019739 35 H 6.836799 6.088558 4.699529 3.975843 4.920581 36 H 2.851812 2.166240 1.098604 2.159873 3.105288 37 H 3.464016 2.170902 1.092447 2.149418 3.300128 38 H 2.157479 1.097940 2.152939 2.840987 3.021903 39 N 2.479422 1.461449 2.545477 3.876198 4.297359 40 H 2.691618 2.059235 2.824883 4.178779 4.626525 41 H 3.366488 2.042485 2.716225 4.150838 4.802539 42 H 1.096025 2.156885 2.692162 3.107050 2.885147 43 N 1.448564 2.512240 3.833565 4.301202 3.792667 44 H 2.122495 3.015519 4.388821 4.704233 4.047645 45 C 2.470334 3.359554 4.640085 5.329054 4.952908 46 O 2.815362 3.601630 4.608418 5.404865 5.205412 47 C 3.807677 4.609660 6.017156 6.689019 6.210523 48 H 4.594771 5.364185 6.700114 7.460133 7.049798 49 H 4.122080 4.617870 6.122133 6.890994 6.498149 50 H 4.120993 5.136793 6.518769 6.972882 6.295231 6 7 8 9 10 6 C 0.000000 7 O 1.418702 0.000000 8 C 2.443500 1.441235 0.000000 9 C 3.400256 2.446676 1.545922 0.000000 10 C 4.359322 3.720525 2.592073 1.534612 0.000000 11 H 5.166538 4.518840 3.531074 2.176491 1.092860 12 H 4.970318 4.246344 2.899588 2.196344 1.093280 13 H 4.097371 3.822435 2.847140 2.181704 1.094607 14 H 3.164707 2.419490 2.146734 1.092230 2.156946 15 H 4.190480 2.996761 2.170256 1.096444 2.164720 16 C 3.541936 2.383061 1.534950 2.582636 3.538370 17 C 4.835075 3.789339 2.583428 3.161145 3.531590 18 H 4.899194 4.114278 2.833865 3.501487 3.510600 19 H 5.334624 4.206346 2.910708 2.915041 3.087274 20 H 5.622371 4.549635 3.517495 4.166846 4.595791 21 H 3.958596 2.607414 2.142894 2.803468 4.002972 22 H 3.446140 2.540492 2.140390 3.499356 4.437515 23 H 2.478432 2.079103 1.098784 2.165667 2.598646 24 H 1.102125 1.976076 3.303177 4.216525 5.327524 25 H 2.209868 2.652155 3.077372 4.549296 5.321147 26 C 3.853588 4.780796 4.907694 6.134742 6.358291 27 O 4.325297 5.009217 5.076969 6.457640 6.775749 28 O 4.863446 5.904382 5.977103 7.045631 7.057103 29 C 6.173353 7.125899 7.109718 8.239716 8.183359 30 C 7.226516 8.288954 8.291008 9.288473 9.103581 31 H 7.259296 8.438999 8.614637 9.609904 9.528365 32 H 7.274081 8.314533 8.206037 9.053855 8.709521 33 H 8.201431 9.212935 9.163217 10.197379 9.979020 34 H 6.439232 7.218593 6.996562 8.113783 7.946325 35 H 6.361669 7.305027 7.417866 8.671597 8.778447 36 H 3.539229 4.572196 4.582157 5.105450 4.952539 37 H 3.913966 5.229477 5.626692 6.374400 6.495156 38 H 2.700008 4.064523 4.975454 5.588654 6.178747 39 N 3.823538 4.949461 5.487951 5.613648 5.787807 40 H 4.157044 5.111611 5.398310 5.322913 5.251147 41 H 4.563367 5.792735 6.340968 6.561984 6.672355 42 H 2.159587 2.690316 2.786815 2.881540 3.161589 43 N 2.453939 2.928824 3.725995 3.634175 4.424011 44 H 2.635406 3.059753 4.139537 4.183835 5.190512 45 C 3.681544 3.926222 4.387516 3.803795 4.290548 46 O 4.144997 4.351249 4.434771 3.656425 3.686635 47 C 4.819407 4.916832 5.514618 4.804614 5.421287 48 H 5.701368 5.721014 6.119445 5.185880 5.571370 49 H 5.152793 5.471989 6.245673 5.716576 6.365319 50 H 4.817714 4.666672 5.336097 4.631762 5.487206 11 12 13 14 15 11 H 0.000000 12 H 1.765370 0.000000 13 H 1.761606 1.764846 0.000000 14 H 2.477783 3.082612 2.526016 0.000000 15 H 2.507633 2.537462 3.080574 1.749516 0.000000 16 C 4.442082 3.423272 4.023636 3.384802 2.600117 17 C 4.387297 2.953032 4.117278 4.195473 3.037896 18 H 4.455670 2.806353 3.856080 4.535714 3.663741 19 H 3.743959 2.417211 3.885948 3.983303 2.564152 20 H 5.398278 3.959326 5.205405 5.170962 3.892016 21 H 4.731946 3.987985 4.653673 3.456968 2.447795 22 H 5.407332 4.320270 4.744524 4.175743 3.641239 23 H 3.657291 2.794210 2.477429 2.749630 3.001516 24 H 6.065749 5.971288 5.130036 3.844503 4.865937 25 H 6.339508 5.518033 5.070137 4.790017 5.214391 26 C 7.355191 6.499879 5.705819 6.344136 7.027199 27 O 7.831414 6.770915 6.271717 6.804945 7.225660 28 O 7.986259 7.215496 6.253667 7.197649 8.011764 29 C 9.138445 8.204384 7.403808 8.491314 9.162233 30 C 9.977927 9.182255 8.217099 9.454396 10.271718 31 H 10.378832 9.716822 8.625123 9.661910 10.613630 32 H 9.516340 8.796531 7.762750 9.210062 10.068270 33 H 10.869059 9.977405 9.114403 10.423841 11.153782 34 H 8.918547 7.826968 7.213608 8.496864 8.990175 35 H 9.773695 8.797011 8.074655 8.921593 9.541243 36 H 5.668863 5.443822 3.993754 4.997175 6.190895 37 H 7.235705 7.014371 5.614783 6.155049 7.420907 38 H 6.801207 6.939947 5.549092 5.049342 6.511585 39 N 6.170756 6.656427 4.987657 4.965612 6.616804 40 H 5.543433 6.118318 4.381137 4.719646 6.348105 41 H 7.078114 7.488799 5.806568 5.960376 7.584703 42 H 3.776317 3.994044 2.535096 2.487905 3.938636 43 N 4.757488 5.403510 4.137219 2.733182 4.395787 44 H 5.530933 6.136358 5.019668 3.283612 4.791186 45 C 4.311987 5.366184 4.018286 2.784332 4.505272 46 O 3.589943 4.757277 3.267496 2.804226 4.448666 47 C 5.250073 6.502271 5.332395 3.715360 5.252001 48 H 5.193724 6.651638 5.504888 4.137574 5.576482 49 H 6.263652 7.445434 6.176137 4.633013 6.214721 50 H 5.334793 6.521240 5.595040 3.561094 4.881760 16 17 18 19 20 16 C 0.000000 17 C 1.532974 0.000000 18 H 2.185402 1.094238 0.000000 19 H 2.194253 1.093416 1.766890 0.000000 20 H 2.170601 1.093106 1.763822 1.761039 0.000000 21 H 1.095562 2.166520 3.084655 2.515932 2.524079 22 H 1.094076 2.163924 2.556488 3.086164 2.466277 23 H 2.154343 2.810383 2.618327 3.251059 3.782213 24 H 4.190481 5.611588 5.787803 6.140001 6.293139 25 H 3.385861 4.444229 4.291082 5.308972 4.951398 26 C 5.474252 6.100687 5.512700 6.913148 6.675495 27 O 5.295532 5.842907 5.271708 6.775092 6.233396 28 O 6.670805 7.186694 6.492287 7.928442 7.808889 29 C 7.609226 7.966835 7.186508 8.769277 8.463982 30 C 8.934778 9.277028 8.459840 10.008028 9.838395 31 H 9.342096 9.837312 9.093880 10.571986 10.427860 32 H 8.957535 9.218886 8.358982 9.854750 9.859165 33 H 9.699222 9.950236 9.092206 10.710293 10.437244 34 H 7.364423 7.520318 6.656234 8.317373 7.963093 35 H 7.784320 8.229563 7.523786 9.114741 8.627368 36 H 5.821772 6.433994 5.895779 6.835209 7.358404 37 H 6.759235 7.577316 7.097845 8.123466 8.401059 38 H 6.203863 7.382243 7.250027 7.840640 8.215368 39 N 6.944116 7.897800 7.676505 8.130600 8.875977 40 H 6.900456 7.697982 7.424563 7.828110 8.725725 41 H 7.756687 8.688037 8.391274 8.977102 9.646249 42 H 4.300127 5.156431 5.020594 5.325466 6.172963 43 N 5.119463 6.291370 6.452718 6.403108 7.220487 44 H 5.368320 6.680068 6.950415 6.845974 7.522916 45 C 5.827854 6.810840 6.968456 6.713225 7.803193 46 O 5.921543 6.666070 6.693457 6.474134 7.720013 47 C 6.824001 7.865628 8.168245 7.684814 8.800695 48 H 7.433151 8.330818 8.615718 8.023921 9.293598 49 H 7.564125 8.696026 8.969105 8.601957 9.616410 50 H 6.484034 7.584407 8.025223 7.389670 8.443168 21 22 23 24 25 21 H 0.000000 22 H 1.752276 0.000000 23 H 3.046931 2.480483 0.000000 24 H 4.401793 3.968584 3.513061 0.000000 25 H 4.082299 2.686864 2.752229 2.611095 0.000000 26 C 6.378650 4.904563 4.077583 4.360351 2.589471 27 O 6.191533 4.548068 4.331597 4.761650 2.482651 28 O 7.608369 6.184155 5.056913 5.374346 3.916633 29 C 8.583597 7.030301 6.164310 6.652968 4.899894 30 C 9.913602 8.428820 7.312937 7.687811 6.234516 31 H 10.264437 8.817135 7.697666 7.591207 6.426870 32 H 9.960445 8.575252 7.182392 7.841695 6.511307 33 H 10.696405 9.148280 8.173804 8.657637 7.042816 34 H 8.389676 6.812590 6.007410 7.037523 5.022034 35 H 8.704230 7.076911 6.561371 6.698256 4.867182 36 H 6.648065 5.800270 3.739234 4.305326 4.047345 37 H 7.519451 6.506788 4.898308 4.294073 4.185027 38 H 6.651605 6.045459 4.708084 2.600685 3.987410 39 N 7.438085 7.058980 5.120502 4.108023 5.377752 40 H 7.437643 7.137977 4.969487 4.648710 5.705672 41 H 8.302896 7.784855 5.881978 4.776992 5.863346 42 H 4.842325 4.629073 2.481497 3.049392 3.808663 43 N 5.269610 5.432983 3.950785 2.625279 4.651114 44 H 5.367713 5.587980 4.515898 2.381960 4.793341 45 C 5.940359 6.335068 4.609418 3.980448 5.833512 46 O 6.173485 6.520197 4.470669 4.702159 6.113785 47 C 6.722069 7.364373 5.923944 4.856558 7.024478 48 H 7.334532 8.075125 6.499184 5.850719 7.880986 49 H 7.478314 7.991910 6.598194 5.013047 7.349169 50 H 6.217045 7.040455 5.931480 4.750388 6.980795 26 27 28 29 30 26 C 0.000000 27 O 1.219985 0.000000 28 O 1.357474 2.273508 0.000000 29 C 2.371861 2.680049 1.438447 0.000000 30 C 3.648809 4.162227 2.388855 1.518423 0.000000 31 H 3.917158 4.536519 2.676084 2.164695 1.092444 32 H 3.955469 4.637965 2.634253 2.166233 1.092377 33 H 4.491061 4.788426 3.340249 2.148854 1.092710 34 H 2.690250 2.733602 2.069473 1.092915 2.173737 35 H 2.584080 2.533128 2.071091 1.090540 2.178361 36 H 3.028705 4.160017 2.964437 4.310871 4.800024 37 H 2.770145 3.964736 2.464329 3.796935 4.132074 38 H 4.112019 5.040578 4.489105 5.865147 6.438563 39 N 5.137059 6.240866 5.176096 6.564152 6.848256 40 H 5.405120 6.518702 5.389326 6.754883 7.005497 41 H 5.222009 6.383023 5.027629 6.332637 6.415433 42 H 4.480951 5.275408 5.069815 6.451662 7.230401 43 N 5.782142 6.528157 6.439546 7.865233 8.610026 44 H 6.158345 6.817442 6.898340 8.304549 9.093338 45 C 6.793611 7.606921 7.320101 8.748446 9.378986 46 O 6.792771 7.655867 7.198161 8.590586 9.148944 47 C 8.169495 8.947123 8.723957 10.159866 10.773500 48 H 8.925088 9.736342 9.410181 10.838713 11.390294 49 H 8.364494 9.190127 8.848208 10.284268 10.815247 50 H 8.444018 9.100652 9.142839 10.566127 11.301905 31 32 33 34 35 31 H 0.000000 32 H 1.770988 0.000000 33 H 1.771866 1.771683 0.000000 34 H 3.080756 2.541266 2.493646 0.000000 35 H 2.516171 3.084274 2.529991 1.756252 0.000000 36 H 4.919494 4.424567 5.848059 4.620584 5.030414 37 H 3.894812 4.034463 5.220542 4.489490 4.298785 38 H 6.108234 6.454017 7.501601 6.513130 6.103683 39 N 6.586322 6.536797 7.939672 7.117789 7.092306 40 H 6.866766 6.552571 8.082436 7.188454 7.404858 41 H 6.036580 6.101155 7.494100 6.989955 6.864605 42 H 7.344427 6.952577 8.256697 6.630938 6.973367 43 N 8.512419 8.442519 9.672240 8.220189 8.222785 44 H 8.923471 9.026079 10.147332 8.719167 8.545412 45 C 9.312051 9.070614 10.449744 9.052858 9.223522 46 O 9.178178 8.714121 10.201147 8.802524 9.191085 47 C 10.632277 10.491236 11.853548 10.511057 10.580043 48 H 11.284147 11.019838 12.467703 11.145462 11.334143 49 H 10.564266 10.571602 11.904753 10.740545 10.661263 50 H 11.185595 11.089450 12.368511 10.883753 10.911758 36 37 38 39 40 36 H 0.000000 37 H 1.744078 0.000000 38 H 3.050862 2.438116 0.000000 39 N 2.745756 2.830246 2.042931 0.000000 40 H 2.615841 3.237691 2.914831 1.018239 0.000000 41 H 2.956448 2.588902 2.354257 1.019548 1.649453 42 H 2.590408 3.728343 3.050928 2.810689 2.613351 43 N 4.138822 4.660213 2.832015 2.853301 3.068721 44 H 4.877694 5.129462 2.968724 3.443312 3.862451 45 C 4.676275 5.442093 3.872160 3.151430 3.017617 46 O 4.354799 5.433274 4.380562 3.237613 2.718043 47 C 6.140828 6.738880 4.884279 4.254305 4.236462 48 H 6.674404 7.419426 5.759674 4.825603 4.615365 49 H 6.366219 6.701193 4.700577 4.119129 4.289966 50 H 6.718947 7.304610 5.314148 5.040471 5.097148 41 42 43 44 45 41 H 0.000000 42 H 3.707415 0.000000 43 N 3.825241 2.038880 0.000000 44 H 4.316761 2.926854 1.009500 0.000000 45 C 4.136565 2.537000 1.370668 2.060787 0.000000 46 O 4.186277 2.396360 2.276355 3.164415 1.225175 47 C 5.140359 4.029088 2.432023 2.539088 1.524206 48 H 5.678093 4.609695 3.332057 3.589790 2.133856 49 H 4.873310 4.545672 2.766764 2.649627 2.170384 50 H 5.956765 4.404988 2.707216 2.536179 2.177040 46 47 48 49 50 46 O 0.000000 47 C 2.422643 0.000000 48 H 2.538752 1.087361 0.000000 49 H 3.132805 1.094097 1.776015 0.000000 50 H 3.142722 1.094023 1.778380 1.767864 0.000000 Stoichiometry C16H28N2O4 Framework group C1[X(C16H28N2O4)] Deg. of freedom 144 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.984036 -1.047570 -0.406547 2 6 0 -0.140316 -2.108163 -0.381563 3 6 0 -1.430758 -1.458874 0.172111 4 6 0 -1.760974 -0.137939 -0.499046 5 6 0 -0.829444 0.551499 -1.176265 6 6 0 0.599714 0.109811 -1.354910 7 8 0 1.510308 1.196844 -1.311384 8 6 0 1.511943 2.013027 -0.123528 9 6 0 2.764929 1.703008 0.727230 10 6 0 2.514710 1.661521 2.240737 11 1 0 3.426955 1.387295 2.776416 12 1 0 2.176098 2.624634 2.631911 13 1 0 1.753145 0.916855 2.493041 14 1 0 3.156951 0.737258 0.400715 15 1 0 3.545282 2.440030 0.503539 16 6 0 1.428076 3.469750 -0.599966 17 6 0 1.318628 4.506527 0.523922 18 1 0 0.462869 4.303124 1.174814 19 1 0 2.214418 4.534158 1.150305 20 1 0 1.183032 5.507562 0.106282 21 1 0 2.312642 3.675778 -1.212627 22 1 0 0.565418 3.554672 -1.267507 23 1 0 0.616098 1.785887 0.470775 24 1 0 0.705348 -0.248783 -2.391699 25 1 0 -1.103358 1.485217 -1.657096 26 6 0 -3.125913 0.436872 -0.425997 27 8 0 -3.474897 1.495081 -0.922754 28 8 0 -3.953886 -0.371144 0.284148 29 6 0 -5.309377 0.087079 0.431822 30 6 0 -6.105938 -1.027166 1.087228 31 1 0 -6.133845 -1.914374 0.450425 32 1 0 -5.670507 -1.308516 2.048754 33 1 0 -7.132434 -0.694129 1.258715 34 1 0 -5.311959 0.995804 1.039008 35 1 0 -5.705813 0.355177 -0.548096 36 1 0 -1.317619 -1.316800 1.255599 37 1 0 -2.266547 -2.152431 0.054323 38 1 0 -0.339524 -2.420853 -1.415010 39 7 0 0.298622 -3.322034 0.303771 40 1 0 0.577346 -3.120044 1.262063 41 1 0 -0.467913 -3.993676 0.332064 42 1 0 1.098294 -0.644536 0.606261 43 7 0 2.284268 -1.574854 -0.766694 44 1 0 2.511266 -1.661624 -1.746506 45 6 0 3.173128 -2.037334 0.168598 46 8 0 2.997911 -1.888567 1.372018 47 6 0 4.436923 -2.652488 -0.420987 48 1 0 5.105937 -2.912530 0.395808 49 1 0 4.202023 -3.556523 -0.990714 50 1 0 4.944488 -1.955478 -1.094368 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3312712 0.1751237 0.1310324 Standard basis: 6-31G(d) (6D, 7F) There are 386 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 386 basis functions, 728 primitive gaussians, 386 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1971.8963242715 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 386 RedAO= T NBF= 386 NBsUse= 386 1.00D-06 NBFU= 386 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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) = -1036.97124342 A.U. after 15 cycles Convg = 0.3565D-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 0.002358152 0.000064817 -0.001673506 2 6 -0.000684201 0.001196880 0.000275921 3 6 -0.000677580 0.000139154 -0.000457883 4 6 -0.008543427 -0.003290283 -0.003889658 5 6 -0.000682947 0.000277365 0.001398509 6 6 -0.002116531 -0.000492013 -0.001070689 7 8 0.000496589 0.002924312 -0.001533247 8 6 0.000722948 -0.002600615 -0.001997944 9 6 0.000718534 -0.001132367 -0.000405027 10 6 -0.000333785 0.001520187 0.000099191 11 1 -0.000978073 -0.001039415 -0.000514852 12 1 0.001692017 0.000281758 -0.000807695 13 1 -0.000732640 -0.000482299 0.001074286 14 1 0.000082318 -0.000783691 0.000306247 15 1 -0.000359764 0.000320192 -0.001679034 16 6 0.000008297 -0.002151876 0.000604232 17 6 -0.001213868 0.001077598 0.000365540 18 1 0.000922604 -0.000560716 0.001389897 19 1 -0.000880723 -0.000979537 -0.000544515 20 1 0.001026788 0.000978227 -0.000963816 21 1 -0.001063755 0.000855363 -0.001212588 22 1 0.001255128 0.001161761 0.000919119 23 1 0.000651333 0.000524190 0.001281371 24 1 -0.000619519 0.000184580 0.001273167 25 1 0.001272111 0.000569044 -0.000398793 26 6 0.006094721 0.002218991 0.001188324 27 8 -0.003439290 -0.004465398 0.004483065 28 8 -0.000153394 0.002262144 -0.003058886 29 6 0.002304833 -0.001381644 0.002848955 30 6 -0.000254578 0.000983278 -0.001652302 31 1 -0.001278782 0.000571150 0.000872894 32 1 0.000050303 -0.001581986 -0.000388170 33 1 0.001390406 0.000332913 0.001073521 34 1 0.001062405 -0.001046283 -0.001501429 35 1 -0.000399402 0.002628049 0.000291467 36 1 0.001360046 -0.001033019 -0.000326487 37 1 -0.000066950 0.000423672 0.002187197 38 1 0.000785543 0.003447668 -0.000829445 39 7 0.001125595 0.000513887 0.000081441 40 1 0.000576392 -0.000688367 -0.000045032 41 1 0.000306986 -0.001505263 -0.000910724 42 1 -0.000105526 -0.000102502 0.001532651 43 7 -0.000584143 -0.002767765 0.001969214 44 1 -0.001818127 0.000337575 0.001707485 45 6 0.001779819 0.008058281 -0.008280154 46 8 -0.001185183 -0.003426286 0.004857131 47 6 0.000986906 -0.001562080 0.002810041 48 1 -0.001073775 -0.002022916 -0.000902850 49 1 -0.000590398 0.000417817 0.001303528 50 1 0.000805590 0.000825468 -0.001149667 ------------------------------------------------------------------- Cartesian Forces: Max 0.008543427 RMS 0.001963445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006893442 RMS 0.001308628 Search for a local minimum. Step number 3 out of a maximum of 277 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -7.05D-03 DEPred=-8.58D-03 R= 8.22D-01 SS= 1.41D+00 RLast= 6.25D-01 DXNew= 8.4853D-01 1.8757D+00 Trust test= 8.22D-01 RLast= 6.25D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00231 0.00271 0.00317 0.00325 Eigenvalues --- 0.00477 0.00545 0.00646 0.01043 0.01106 Eigenvalues --- 0.01181 0.01244 0.01312 0.01361 0.01380 Eigenvalues --- 0.01499 0.01524 0.01776 0.02007 0.02104 Eigenvalues --- 0.02398 0.02563 0.03035 0.03211 0.03254 Eigenvalues --- 0.03277 0.03922 0.04064 0.04193 0.04447 Eigenvalues --- 0.04705 0.04719 0.04783 0.04836 0.05230 Eigenvalues --- 0.05287 0.05302 0.05321 0.05480 0.05492 Eigenvalues --- 0.05528 0.05562 0.05577 0.05641 0.05738 Eigenvalues --- 0.05834 0.06286 0.07117 0.07390 0.07585 Eigenvalues --- 0.07761 0.08485 0.08636 0.09158 0.09432 Eigenvalues --- 0.11181 0.11879 0.12428 0.12451 0.13664 Eigenvalues --- 0.15279 0.15832 0.15973 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 --- 0.16031 0.16114 0.16943 0.17181 0.18672 Eigenvalues --- 0.19642 0.19763 0.21506 0.21918 0.21946 Eigenvalues --- 0.21976 0.23017 0.24277 0.24939 0.25000 Eigenvalues --- 0.25000 0.25000 0.25677 0.27082 0.27714 Eigenvalues --- 0.27859 0.27991 0.28095 0.28732 0.28786 Eigenvalues --- 0.29119 0.29165 0.30427 0.30701 0.30817 Eigenvalues --- 0.31666 0.31750 0.31851 0.31871 0.31960 Eigenvalues --- 0.31982 0.32000 0.32022 0.32037 0.32070 Eigenvalues --- 0.32095 0.32107 0.32117 0.32135 0.32156 Eigenvalues --- 0.32174 0.32187 0.32192 0.32202 0.32205 Eigenvalues --- 0.32226 0.32272 0.32395 0.33042 0.33926 Eigenvalues --- 0.38237 0.39417 0.40809 0.41882 0.42206 Eigenvalues --- 0.44170 0.44416 0.44574 0.47830 0.49331 Eigenvalues --- 0.50635 0.54073 0.99884 1.00931 RFO step: Lambda=-3.33129974D-03 EMin= 2.29752019D-03 Quartic linear search produced a step of -0.09969. Iteration 1 RMS(Cart)= 0.10553191 RMS(Int)= 0.00291527 Iteration 2 RMS(Cart)= 0.00500646 RMS(Int)= 0.00046353 Iteration 3 RMS(Cart)= 0.00001708 RMS(Int)= 0.00046341 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00046341 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92123 -0.00064 -0.00170 0.00383 0.00203 2.92326 R2 2.91938 0.00046 0.00143 -0.00321 -0.00174 2.91764 R3 2.07119 -0.00037 0.00116 -0.00438 -0.00323 2.06796 R4 2.73739 0.00051 0.00021 0.00056 0.00077 2.73815 R5 2.92350 -0.00145 0.00007 -0.00618 -0.00610 2.91740 R6 2.07481 0.00250 0.00129 0.00311 0.00440 2.07921 R7 2.76174 -0.00043 -0.00059 0.00076 0.00017 2.76190 R8 2.86863 -0.00302 0.00026 -0.00943 -0.00918 2.85944 R9 2.07606 0.00147 0.00123 0.00045 0.00168 2.07774 R10 2.06442 0.00223 0.00165 0.00129 0.00294 2.06737 R11 2.53653 0.00067 0.00044 0.00005 0.00052 2.53705 R12 2.80215 0.00655 -0.00803 0.03461 0.02658 2.82873 R13 2.84684 0.00110 0.00039 0.00273 0.00316 2.85000 R14 2.05108 0.00134 0.00096 0.00074 0.00170 2.05278 R15 2.68096 0.00389 0.00162 0.00355 0.00516 2.68612 R16 2.08271 0.00062 0.00134 -0.00218 -0.00084 2.08187 R17 2.72354 0.00374 -0.00055 0.00959 0.00904 2.73258 R18 2.92137 0.00181 0.00050 0.00421 0.00472 2.92608 R19 2.90064 -0.00013 0.00074 -0.00257 -0.00183 2.89880 R20 2.07640 0.00117 0.00112 -0.00005 0.00107 2.07747 R21 2.90000 -0.00041 0.00046 -0.00261 -0.00215 2.89785 R22 2.06402 0.00001 0.00148 -0.00429 -0.00281 2.06121 R23 2.07198 0.00171 0.00141 0.00060 0.00200 2.07398 R24 2.06521 0.00150 0.00159 -0.00053 0.00106 2.06626 R25 2.06600 0.00184 0.00145 0.00078 0.00223 2.06823 R26 2.06851 0.00113 0.00143 -0.00109 0.00034 2.06885 R27 2.89690 -0.00046 0.00011 -0.00172 -0.00161 2.89529 R28 2.07031 0.00180 0.00147 0.00065 0.00213 2.07244 R29 2.06750 0.00181 0.00179 -0.00024 0.00155 2.06906 R30 2.06781 0.00176 0.00146 0.00054 0.00200 2.06981 R31 2.06626 0.00133 0.00142 -0.00054 0.00088 2.06714 R32 2.06567 0.00171 0.00158 0.00008 0.00166 2.06733 R33 2.30544 -0.00689 0.00080 -0.00853 -0.00773 2.29771 R34 2.56525 -0.00227 0.00133 -0.00786 -0.00653 2.55873 R35 2.71827 0.00330 -0.00300 0.01548 0.01248 2.73075 R36 2.86940 -0.00021 0.00112 -0.00391 -0.00279 2.86661 R37 2.06531 0.00198 0.00193 -0.00016 0.00177 2.06708 R38 2.06082 0.00258 0.00206 0.00111 0.00317 2.06399 R39 2.06442 0.00165 0.00159 -0.00014 0.00145 2.06587 R40 2.06429 0.00157 0.00160 -0.00038 0.00122 2.06552 R41 2.06492 0.00177 0.00149 0.00050 0.00199 2.06691 R42 1.92419 0.00080 0.00006 0.00142 0.00148 1.92567 R43 1.92667 -0.00097 -0.00010 -0.00162 -0.00173 1.92494 R44 1.90768 0.00093 0.00076 -0.00038 0.00038 1.90806 R45 2.59019 -0.00205 0.00065 -0.00558 -0.00492 2.58526 R46 2.31524 0.00281 -0.00138 0.00652 0.00514 2.32038 R47 2.88033 -0.00102 -0.00009 -0.00267 -0.00276 2.87757 R48 2.05482 0.00241 0.00174 0.00150 0.00324 2.05805 R49 2.06754 0.00141 0.00154 -0.00063 0.00091 2.06845 R50 2.06740 0.00139 0.00159 -0.00087 0.00072 2.06813 A1 1.92089 0.00029 0.00044 -0.00286 -0.00239 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1.87938 0.00046 0.00359 -0.00596 -0.00237 1.87701 A40 1.90686 -0.00025 0.00122 -0.00474 -0.00351 1.90335 A41 1.90652 -0.00061 -0.00188 0.00117 -0.00072 1.90580 A42 1.91285 0.00001 -0.00035 0.00041 0.00006 1.91292 A43 1.85242 0.00008 -0.00138 0.00436 0.00303 1.85545 A44 1.93275 -0.00014 0.00053 -0.00338 -0.00285 1.92990 A45 1.96012 -0.00051 -0.00016 -0.00131 -0.00147 1.95865 A46 1.93816 0.00005 0.00045 -0.00097 -0.00052 1.93765 A47 1.87990 0.00035 -0.00047 0.00319 0.00272 1.88262 A48 1.87242 -0.00020 -0.00023 -0.00237 -0.00261 1.86981 A49 1.87690 0.00049 -0.00017 0.00511 0.00493 1.88184 A50 2.00225 -0.00016 -0.00014 -0.00057 -0.00070 2.00154 A51 1.88382 -0.00007 0.00157 -0.00473 -0.00316 1.88066 A52 1.88192 0.00036 0.00061 0.00049 0.00111 1.88303 A53 1.91819 0.00018 -0.00038 0.00209 0.00170 1.91989 A54 1.91615 -0.00033 -0.00224 0.00329 0.00105 1.91720 A55 1.85545 0.00005 0.00068 -0.00071 -0.00002 1.85543 A56 1.94574 -0.00008 -0.00008 -0.00037 -0.00046 1.94528 A57 1.95907 -0.00070 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1.89228 A76 1.89126 -0.00014 -0.00052 0.00121 0.00070 1.89195 A77 1.89106 0.00003 -0.00024 0.00037 0.00013 1.89119 A78 1.93776 -0.00077 -0.00055 -0.00446 -0.00501 1.93275 A79 1.91173 0.00132 0.00182 -0.00008 0.00174 1.91347 A80 1.88637 -0.00073 -0.00328 0.00177 -0.00151 1.88486 A81 2.06512 0.00074 -0.00114 0.00594 0.00469 2.06981 A82 2.13560 -0.00031 0.00321 -0.01139 -0.00829 2.12731 A83 2.07999 -0.00049 -0.00268 0.00363 0.00084 2.08083 A84 2.13712 0.00029 0.00167 0.00029 -0.00239 2.13473 A85 1.99316 0.00196 -0.00008 0.01095 0.00653 1.99970 A86 2.15021 -0.00203 -0.00135 0.00030 -0.00538 2.14483 A87 1.89241 0.00099 0.00208 -0.00010 0.00197 1.89438 A88 1.93573 -0.00050 -0.00065 -0.00073 -0.00138 1.93435 A89 1.94511 -0.00130 -0.00043 -0.00656 -0.00699 1.93812 A90 1.90249 0.00001 -0.00073 0.00352 0.00279 1.90528 A91 1.90633 0.00006 -0.00096 0.00285 0.00189 1.90822 A92 1.88129 0.00075 0.00063 0.00129 0.00192 1.88320 D1 -1.08667 -0.00129 0.00596 -0.03615 -0.03018 -1.11685 D2 0.95336 -0.00071 0.00943 -0.04450 -0.03511 0.91825 D3 2.95634 0.00085 0.01497 -0.03593 -0.02097 2.93537 D4 0.98086 -0.00095 0.00594 -0.02887 -0.02300 0.95786 D5 3.02089 -0.00037 0.00941 -0.03721 -0.02793 2.99296 D6 -1.25932 0.00119 0.01495 -0.02864 -0.01379 -1.27311 D7 3.02773 -0.00180 0.00805 -0.04175 -0.03371 2.99402 D8 -1.21543 -0.00121 0.01151 -0.05010 -0.03863 -1.25406 D9 0.78755 0.00034 0.01705 -0.04153 -0.02449 0.76306 D10 0.77149 -0.00097 -0.00620 0.01444 0.00817 0.77966 D11 3.02007 -0.00067 -0.00288 0.01219 0.00919 3.02926 D12 -1.29337 0.00053 -0.00166 0.02071 0.01892 -1.27445 D13 -1.29309 -0.00041 -0.00369 0.01215 0.00848 -1.28461 D14 0.95548 -0.00011 -0.00037 0.00990 0.00951 0.96499 D15 2.92522 0.00108 0.00085 0.01842 0.01924 2.94446 D16 2.97953 -0.00205 -0.00309 -0.00968 -0.01284 2.96670 D17 -1.05508 -0.00175 0.00023 -0.01193 -0.01181 -1.06689 D18 0.91466 -0.00056 0.00145 -0.00341 -0.00208 0.91258 D19 1.48001 0.00052 0.00895 -0.01943 -0.01049 1.46952 D20 -1.58535 0.00148 0.01578 0.00819 0.02397 -1.56137 D21 -0.68855 0.00047 0.00851 -0.01127 -0.00268 -0.69123 D22 2.52928 0.00143 0.01534 0.01635 0.03178 2.56106 D23 -2.73045 -0.00110 0.00882 -0.03405 -0.02532 -2.75576 D24 0.48738 -0.00014 0.01566 -0.00643 0.00914 0.49653 D25 0.85495 0.00034 0.00026 0.01321 0.01341 0.86835 D26 -1.28563 0.00108 0.00276 0.01192 0.01470 -1.27094 D27 2.99422 0.00044 0.00091 0.00802 0.00891 3.00312 D28 -1.18983 0.00009 -0.00396 0.02434 0.02031 -1.16951 D29 2.95278 0.00083 -0.00146 0.02305 0.02160 2.97438 D30 0.94944 0.00019 -0.00331 0.01916 0.01582 0.96526 D31 3.05023 -0.00139 -0.00597 0.00475 -0.00131 3.04892 D32 0.90965 -0.00065 -0.00347 0.00346 -0.00002 0.90963 D33 -1.09368 -0.00129 -0.00532 -0.00043 -0.00581 -1.09949 D34 1.02963 -0.00010 0.00333 -0.03003 -0.02676 1.00287 D35 3.11158 -0.00064 0.00008 -0.03066 -0.03064 3.08094 D36 -1.14677 0.00024 0.00896 -0.02749 -0.01838 -1.16515 D37 0.93518 -0.00030 0.00571 -0.02812 -0.02226 0.91291 D38 3.06672 -0.00012 0.00816 -0.03589 -0.02782 3.03890 D39 -1.13452 -0.00066 0.00491 -0.03653 -0.03170 -1.16622 D40 -0.32859 0.00029 -0.00150 0.00426 0.00276 -0.32583 D41 2.81527 0.00003 -0.00039 -0.00193 -0.00234 2.81293 D42 1.79736 0.00026 -0.00133 0.00364 0.00231 1.79967 D43 -1.34198 0.00000 -0.00023 -0.00255 -0.00279 -1.34476 D44 -2.46475 0.00031 -0.00094 0.00591 0.00496 -2.45978 D45 0.67910 0.00005 0.00017 -0.00027 -0.00013 0.67897 D46 0.00844 -0.00025 -0.00133 -0.00956 -0.01091 -0.00246 D47 3.12530 -0.00047 -0.00020 0.00262 0.00231 3.12760 D48 -3.13533 0.00000 -0.00245 -0.00356 -0.00599 -3.14132 D49 -0.01848 -0.00022 -0.00132 0.00863 0.00722 -0.01126 D50 3.12841 0.00037 -0.00152 0.01354 0.01203 3.14044 D51 -0.00549 0.00026 -0.00082 0.00793 0.00710 0.00161 D52 -0.01100 0.00012 -0.00041 0.00754 0.00714 -0.00386 D53 3.13828 0.00001 0.00029 0.00193 0.00221 3.14050 D54 -0.23766 0.00072 0.00508 0.00073 0.00570 -0.23195 D55 -2.49462 -0.00171 0.00227 -0.01136 -0.00916 -2.50378 D56 1.83461 -0.00108 0.00170 -0.01072 -0.00907 1.82554 D57 2.92794 0.00095 0.00396 -0.01092 -0.00705 2.92088 D58 0.67098 -0.00148 0.00115 -0.02300 -0.02192 0.64906 D59 -1.28298 -0.00085 0.00058 -0.02236 -0.02182 -1.30480 D60 -1.24130 0.00051 -0.00843 0.02845 0.02000 -1.22130 D61 1.00852 0.00000 -0.00343 0.01677 0.01344 1.02195 D62 3.01419 -0.00034 -0.00692 0.02178 0.01478 3.02897 D63 1.84577 0.00212 0.00216 0.06423 0.06638 1.91215 D64 -2.27723 0.00108 0.00119 0.06078 0.06194 -2.21529 D65 -0.23488 0.00035 -0.00007 0.05320 0.05316 -0.18172 D66 -2.44466 -0.00073 0.00087 -0.03656 -0.03571 -2.48037 D67 -0.31987 -0.00097 0.00027 -0.03634 -0.03607 -0.35594 D68 1.68473 -0.00076 0.00127 -0.03682 -0.03557 1.64917 D69 1.75739 0.00011 0.00032 -0.02796 -0.02765 1.72974 D70 -2.40101 -0.00014 -0.00028 -0.02774 -0.02801 -2.42902 D71 -0.39641 0.00007 0.00072 -0.02821 -0.02750 -0.42391 D72 -0.36008 0.00037 0.00349 -0.03317 -0.02968 -0.38976 D73 1.76470 0.00013 0.00289 -0.03295 -0.03004 1.73466 D74 -2.51388 0.00033 0.00389 -0.03343 -0.02953 -2.54341 D75 3.07080 -0.00061 -0.00497 0.03590 0.03093 3.10173 D76 -1.06765 -0.00055 -0.00437 0.03463 0.03026 -1.03739 D77 0.93014 -0.00035 -0.00245 0.03167 0.02922 0.95936 D78 -1.09612 0.00035 -0.00323 0.03512 0.03191 -1.06421 D79 1.04861 0.00042 -0.00262 0.03385 0.03125 1.07986 D80 3.04640 0.00062 -0.00070 0.03089 0.03020 3.07660 D81 1.02262 0.00043 -0.00536 0.04549 0.04012 1.06274 D82 -3.11583 0.00049 -0.00476 0.04422 0.03945 -3.07637 D83 -1.11804 0.00069 -0.00284 0.04126 0.03841 -1.07963 D84 3.09024 0.00018 -0.00084 0.02186 0.02102 3.11126 D85 -1.09053 0.00018 -0.00118 0.02268 0.02151 -1.06902 D86 1.01185 0.00049 -0.00119 0.02765 0.02645 1.03830 D87 0.98035 -0.00017 -0.00326 0.02549 0.02223 1.00258 D88 3.08276 -0.00017 -0.00359 0.02632 0.02272 3.10548 D89 -1.09805 0.00014 -0.00361 0.03128 0.02767 -1.07037 D90 -1.04237 0.00007 -0.00039 0.01936 0.01897 -1.02340 D91 1.06005 0.00007 -0.00073 0.02018 0.01946 1.07951 D92 -3.12076 0.00039 -0.00074 0.02515 0.02441 -3.09635 D93 -0.97909 -0.00004 0.00122 -0.01112 -0.00990 -0.98899 D94 1.13236 -0.00019 0.00224 -0.01648 -0.01423 1.11812 D95 -3.06267 -0.00015 0.00111 -0.01251 -0.01140 -3.07406 D96 -3.10523 0.00004 -0.00044 -0.00611 -0.00656 -3.11179 D97 -0.99378 -0.00012 0.00057 -0.01147 -0.01090 -1.00467 D98 1.09439 -0.00007 -0.00055 -0.00750 -0.00806 1.08633 D99 1.14300 0.00007 0.00024 -0.00839 -0.00815 1.13485 D100 -3.02874 -0.00009 0.00126 -0.01374 -0.01248 -3.04122 D101 -0.94057 -0.00004 0.00013 -0.00978 -0.00965 -0.95022 D102 3.13490 0.00028 -0.00715 0.03063 0.02346 -3.12483 D103 0.00084 0.00014 -0.00650 0.02511 0.01862 0.01946 D104 3.01352 0.00016 -0.00312 0.02193 0.01881 3.03233 D105 -1.15277 0.00038 -0.00435 0.02713 0.02278 -1.12999 D106 0.88279 0.00036 -0.00027 0.01693 0.01666 0.89945 D107 -1.09981 0.00021 -0.00109 0.01982 0.01873 -1.08108 D108 1.00414 0.00021 -0.00158 0.02121 0.01964 1.02378 D109 3.09433 0.00013 -0.00103 0.01843 0.01741 3.11174 D110 3.09665 0.00036 -0.00071 0.02071 0.02000 3.11666 D111 -1.08258 0.00036 -0.00120 0.02210 0.02091 -1.06167 D112 1.00762 0.00028 -0.00065 0.01932 0.01867 1.02629 D113 0.99823 -0.00017 -0.00146 0.01479 0.01332 1.01155 D114 3.10219 -0.00017 -0.00195 0.01619 0.01422 3.11641 D115 -1.09080 -0.00025 -0.00140 0.01340 0.01199 -1.07881 D116 -0.15785 0.00235 0.00432 0.10670 0.11102 -0.04683 D117 3.06025 -0.00052 -0.00127 -0.05692 -0.05817 3.00207 D118 3.06060 0.00327 0.01109 0.13446 0.14554 -3.07704 D119 -0.00448 0.00040 0.00550 -0.02916 -0.02366 -0.02814 D120 3.06293 0.00130 0.00354 0.07200 0.07542 3.13835 D121 -1.13193 0.00163 0.00356 0.07582 0.07926 -1.05267 D122 0.96418 0.00138 0.00364 0.07258 0.07610 1.04028 D123 -0.00150 -0.00171 -0.00214 -0.09301 -0.09503 -0.09654 D124 2.08682 -0.00138 -0.00212 -0.08919 -0.09119 1.99563 D125 -2.10026 -0.00163 -0.00204 -0.09243 -0.09435 -2.19461 Item Value Threshold Converged? Maximum Force 0.006893 0.000450 NO RMS Force 0.001309 0.000300 NO Maximum Displacement 0.612971 0.001800 NO RMS Displacement 0.106027 0.001200 NO Predicted change in Energy=-2.017834D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.080002 0.060667 0.000498 2 6 0 0.007483 0.165451 1.542165 3 6 0 1.437035 0.087592 2.119843 4 6 0 2.377876 1.045223 1.421708 5 6 0 2.092952 1.565884 0.217481 6 6 0 0.842789 1.273902 -0.573956 7 8 0 1.094290 1.208408 -1.971429 8 6 0 2.054172 0.236384 -2.445519 9 6 0 1.335045 -0.898336 -3.215495 10 6 0 1.917652 -2.298594 -2.988794 11 1 0 1.341502 -3.048087 -3.538229 12 1 0 2.959933 -2.371014 -3.314747 13 1 0 1.877849 -2.573756 -1.929896 14 1 0 0.288249 -0.891541 -2.909069 15 1 0 1.343783 -0.665095 -4.287894 16 6 0 3.059439 1.021590 -3.297565 17 6 0 4.211028 0.183812 -3.862688 18 1 0 4.763281 -0.326850 -3.066498 19 1 0 3.858686 -0.578292 -4.563851 20 1 0 4.920056 0.821439 -4.398886 21 1 0 2.504952 1.497183 -4.115539 22 1 0 3.458352 1.835054 -2.682791 23 1 0 2.585991 -0.190527 -1.583263 24 1 0 0.185840 2.154346 -0.490666 25 1 0 2.796377 2.259184 -0.234781 26 6 0 3.671361 1.454748 2.054082 27 8 0 4.485238 2.215294 1.566668 28 8 0 3.835691 0.862569 3.260601 29 6 0 5.046416 1.206729 3.970438 30 6 0 4.970622 0.573912 5.347000 31 1 0 4.123088 0.968269 5.913815 32 1 0 4.860976 -0.510993 5.271748 33 1 0 5.887830 0.789737 5.902396 34 1 0 5.904492 0.841080 3.399024 35 1 0 5.131095 2.294748 4.014989 36 1 0 1.804732 -0.945055 2.034256 37 1 0 1.416253 0.300904 3.192648 38 1 0 -0.400365 1.155681 1.794543 39 7 0 -0.939331 -0.811847 2.075571 40 1 0 -0.678580 -1.756523 1.796282 41 1 0 -0.935185 -0.772179 3.093425 42 1 0 0.623792 -0.854788 -0.252026 43 7 0 -1.227225 -0.071190 -0.610470 44 1 0 -1.760704 0.765835 -0.795644 45 6 0 -1.805685 -1.292581 -0.823036 46 8 0 -1.233724 -2.345373 -0.554311 47 6 0 -3.251977 -1.234617 -1.295926 48 1 0 -3.611452 -2.253009 -1.436426 49 1 0 -3.882890 -0.729485 -0.557761 50 1 0 -3.335125 -0.687546 -2.240131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546924 0.000000 3 C 2.516721 1.543824 0.000000 4 C 2.875659 2.531260 1.513153 0.000000 5 C 2.522841 2.839927 2.496909 1.342547 0.000000 6 C 1.543950 2.530686 3.002833 2.528134 1.508155 7 O 2.496915 3.822859 4.255843 3.631474 2.432373 8 C 3.148210 4.482811 4.609287 3.964146 2.976683 9 C 3.582937 5.052662 5.426627 5.135034 4.293265 10 C 4.228350 5.499987 5.658891 5.553868 5.024453 11 H 4.876303 6.157665 6.469574 6.513850 5.996563 12 H 5.019754 6.224163 6.156194 5.868856 5.359800 13 H 3.728118 4.801743 4.865951 4.957851 4.668417 14 H 3.068494 4.583617 5.250559 5.183940 4.367059 15 H 4.529258 6.038633 6.452466 6.049305 5.083003 16 C 4.547268 5.785361 5.731741 4.768294 3.685906 17 C 5.657274 6.847084 6.595071 5.659268 4.800432 18 H 5.611572 6.640764 6.175257 5.264669 4.636553 19 H 5.959866 7.257296 7.139997 6.376168 5.529597 20 H 6.584792 7.736911 7.427233 6.355476 5.464208 21 H 4.988559 6.326174 6.481310 5.557114 4.353105 22 H 4.664947 5.704939 5.495874 4.317195 3.216884 23 H 2.975127 4.067398 3.887215 3.255801 2.563347 24 H 2.153122 2.849547 3.556924 3.113254 2.117742 25 H 3.502502 3.913973 3.479636 2.095900 1.086283 26 C 4.365606 3.917697 2.620238 1.496899 2.424217 27 O 5.147952 4.924708 3.758279 2.414757 2.822246 28 O 5.037511 4.253725 2.766852 2.353744 3.576643 29 C 6.460584 5.689606 4.207708 3.693672 4.789220 30 C 7.264067 6.267086 4.810124 4.727831 5.964643 31 H 7.220637 6.057561 4.731247 4.819825 6.076744 32 H 7.139368 6.158227 4.692141 4.838429 6.125438 33 H 8.312328 7.347097 5.883051 5.697509 6.879082 34 H 6.788498 6.219254 4.707677 4.048267 5.017509 35 H 6.827942 6.074551 4.702042 3.983294 4.917583 36 H 2.849972 2.169212 1.099494 2.159842 3.112645 37 H 3.468876 2.174184 1.094004 2.148246 3.302986 38 H 2.156015 1.100268 2.150040 2.805322 2.978593 39 N 2.471082 1.461537 2.541273 3.857475 4.277949 40 H 2.665045 2.056512 2.825116 4.163173 4.605691 41 H 3.360123 2.043080 2.704532 4.132065 4.786147 42 H 1.094319 2.154030 2.678657 3.080299 2.870282 43 N 1.448969 2.492858 3.818128 4.286360 3.793295 44 H 2.125865 2.992039 4.380138 4.703462 4.064131 45 C 2.462784 3.317772 4.591367 5.292107 4.944984 46 O 2.796913 3.498577 4.494816 5.333334 5.192337 47 C 3.802705 4.543020 5.950004 6.654206 6.221051 48 H 4.587449 5.274243 6.603990 7.410757 7.061132 49 H 4.079278 4.510609 6.011553 6.801844 6.448287 50 H 4.152510 5.119218 6.510278 7.003566 6.370386 6 7 8 9 10 6 C 0.000000 7 O 1.421434 0.000000 8 C 2.458992 1.446017 0.000000 9 C 3.455237 2.458461 1.548417 0.000000 10 C 4.444042 3.743264 2.596132 1.533476 0.000000 11 H 5.264525 4.542436 3.534072 2.173852 1.093420 12 H 5.027887 4.254103 2.893870 2.195198 1.094459 13 H 4.208848 3.862701 2.862490 2.180467 1.094790 14 H 3.232555 2.436936 2.146061 1.090745 2.154323 15 H 4.219484 2.989694 2.170636 1.097504 2.164557 16 C 3.520689 2.378098 1.533980 2.581934 3.524577 17 C 4.832090 3.786913 2.581310 3.140252 3.490789 18 H 4.913800 4.125250 2.835863 3.478735 3.462863 19 H 5.333434 4.189849 2.899534 2.879107 3.034445 20 H 5.608826 4.547393 3.517275 4.148535 4.553834 21 H 3.918603 2.582744 2.140510 2.813764 4.002799 22 H 3.406353 2.547059 2.140973 3.501946 4.422040 23 H 2.490383 2.081553 1.099350 2.174866 2.620333 24 H 1.101680 1.978064 3.315221 4.250203 5.391520 25 H 2.214119 2.648995 3.087061 4.581493 5.397230 26 C 3.865243 4.786096 4.934178 6.226059 6.526382 27 O 4.328501 5.003047 5.091543 6.518243 6.907961 28 O 4.881648 5.916842 6.010468 7.161972 7.261320 29 C 6.190841 7.136182 7.145600 8.357225 8.396867 30 C 7.251670 8.305898 8.327242 9.418135 9.330455 31 H 7.276328 8.450346 8.642600 9.726341 9.736159 32 H 7.314638 8.343133 8.245783 9.198669 8.949594 33 H 8.223745 9.227699 9.202762 10.330217 10.215350 34 H 6.449243 7.219053 7.024906 8.225404 8.158227 35 H 6.363184 7.301584 7.445971 8.768448 8.970952 36 H 3.556947 4.603003 4.639655 5.270927 5.203446 37 H 3.932288 5.253086 5.674507 6.519898 6.724509 38 H 2.677535 4.052076 4.984775 5.686045 6.339206 39 N 3.813961 4.959360 5.522690 5.759831 6.001713 40 H 4.137157 5.111705 5.425172 5.468920 5.470943 41 H 4.560408 5.804673 6.374429 6.706141 6.889267 42 H 2.164006 2.726627 2.836910 3.047938 3.353886 43 N 2.468920 2.979767 3.772211 3.746406 4.528577 44 H 2.661852 3.119188 4.189950 4.267178 5.266017 45 C 3.696389 3.997951 4.457430 3.967805 4.423326 46 O 4.172702 4.478530 4.588289 3.971699 3.982470 47 C 4.856030 5.031373 5.625001 4.983835 5.542826 48 H 5.746584 5.866144 6.270139 5.428449 5.743075 49 H 5.132822 5.525053 6.304382 5.858234 6.482153 50 H 4.906973 4.825615 5.471778 4.775590 5.545055 11 12 13 14 15 11 H 0.000000 12 H 1.768529 0.000000 13 H 1.760510 1.769130 0.000000 14 H 2.481103 3.080797 2.513057 0.000000 15 H 2.498130 2.543446 3.080320 1.751167 0.000000 16 C 4.423969 3.394106 4.024076 3.389763 2.601756 17 C 4.334124 2.897001 4.096778 4.177794 3.020354 18 H 4.397299 2.737206 3.829644 4.513266 3.646804 19 H 3.672602 2.362598 3.852702 3.947714 2.531486 20 H 5.340414 3.899897 5.184428 5.158245 3.874511 21 H 4.727196 3.976333 4.662922 3.474959 2.460379 22 H 5.390537 4.282382 4.743674 4.187490 3.646711 23 H 3.679171 2.809340 2.510259 2.743866 3.013855 24 H 6.139096 6.012479 5.223909 3.890577 4.869191 25 H 6.418454 5.563422 5.203308 4.834210 5.204725 26 C 7.548357 6.630754 5.942861 6.448518 7.080396 27 O 7.977859 6.869423 6.477610 6.877453 7.241634 28 O 8.230328 7.379581 6.525545 7.329808 8.094637 29 C 9.392014 8.380189 7.690632 8.623834 9.241930 30 C 10.258493 9.367033 8.510363 9.603898 10.369199 31 H 10.639994 9.882818 8.894427 9.798376 10.698938 32 H 9.820348 8.988967 8.063356 9.379788 10.187303 33 H 11.159005 10.174411 9.420076 10.574683 11.251973 34 H 9.169077 8.003917 7.501489 8.621844 9.064068 35 H 9.997900 8.955908 8.344315 9.030403 9.593866 36 H 5.974104 5.655058 4.286317 5.170981 6.345111 37 H 7.518380 7.201964 5.892130 6.318645 7.543004 38 H 7.010294 7.059321 5.741986 5.175836 6.584323 39 N 6.458925 6.833066 5.204286 5.134194 6.762236 40 H 5.848579 6.303887 4.592124 4.880910 6.503719 41 H 7.371695 7.667651 6.032627 6.127069 7.725867 42 H 4.015570 4.139657 2.709753 2.678399 4.103974 43 N 4.902249 5.489499 4.200620 2.872838 4.526174 44 H 5.629517 6.202428 5.067393 3.378117 4.886841 45 C 4.512080 5.484776 4.054008 2.982773 4.724207 46 O 4.003668 5.020700 3.409733 3.158309 4.838028 47 C 5.423712 6.629847 5.339507 3.905527 5.513370 48 H 5.438886 6.835578 5.520763 4.385196 5.933523 49 H 6.446190 7.557765 6.202435 4.790962 6.421538 50 H 5.397041 6.604288 5.552399 3.690248 5.107447 16 17 18 19 20 16 C 0.000000 17 C 1.532120 0.000000 18 H 2.185122 1.095298 0.000000 19 H 2.191323 1.093882 1.767365 0.000000 20 H 2.171374 1.093983 1.765901 1.764360 0.000000 21 H 1.096688 2.167850 3.086686 2.518169 2.523815 22 H 1.094898 2.164550 2.554192 3.085918 2.471635 23 H 2.152258 2.824297 2.638022 3.264050 3.794690 24 H 4.173654 5.608536 5.808976 6.127637 6.282008 25 H 3.313833 4.412495 4.309861 5.283996 4.890491 26 C 5.403906 6.075745 5.530526 6.925703 6.603114 27 O 5.207552 5.803448 5.292072 6.766088 6.141639 28 O 6.605862 7.165392 6.504408 7.956046 7.735974 29 C 7.536991 7.943683 7.207670 8.799494 8.379141 30 C 8.864623 9.249190 8.464119 10.039369 9.749160 31 H 9.272741 9.808319 9.095779 10.594491 10.344492 32 H 8.889740 9.183850 8.340851 9.886764 9.762173 33 H 9.627712 9.926514 9.107823 10.748547 10.346691 34 H 7.278133 7.485471 6.668538 8.343099 7.859828 35 H 7.706240 8.207336 7.560127 9.136185 8.544499 36 H 5.819820 6.468272 5.928986 6.920134 7.362816 37 H 6.733671 7.589614 7.125559 8.179349 8.377290 38 H 6.157742 7.362998 7.245057 7.846996 8.171729 39 N 6.944224 7.923412 7.693886 8.194964 8.883616 40 H 6.902027 7.726390 7.436696 7.901032 8.739035 41 H 7.747218 8.705454 8.403302 9.036186 9.641483 42 H 4.327642 5.194597 5.033423 5.397483 6.201942 43 N 5.175919 6.341652 6.479475 6.461646 7.275847 44 H 5.436801 6.738479 6.993792 6.898087 7.590719 45 C 5.928585 6.900729 7.008358 6.825614 7.905150 46 O 6.106811 6.854740 6.808053 6.718008 7.916974 47 C 6.995071 8.018520 8.258531 7.853129 8.979859 48 H 7.660785 8.544943 8.746621 8.269730 9.540180 49 H 7.666076 8.790231 9.011778 8.718005 9.728899 50 H 6.702967 7.767650 8.148445 7.560590 8.665176 21 22 23 24 25 21 H 0.000000 22 H 1.753823 0.000000 23 H 3.044233 2.464336 0.000000 24 H 4.353142 3.951796 3.528869 0.000000 25 H 3.965584 2.571157 2.804237 2.625142 0.000000 26 C 6.279055 4.756886 4.137056 4.371959 2.579071 27 O 6.060090 4.388277 4.395131 4.766672 2.469696 28 O 7.522037 6.034237 5.112121 5.390927 3.904920 29 C 8.480945 6.868930 6.232945 6.665180 4.884077 30 C 9.821996 8.267707 7.368811 7.711696 6.222842 31 H 10.172810 8.665727 7.740262 7.610918 6.421204 32 H 9.884573 8.411063 7.229760 7.884563 6.500639 33 H 10.597328 8.983345 8.240033 8.674450 7.027183 34 H 8.273814 6.630238 6.074524 7.039697 4.987578 35 H 8.581271 6.918789 6.632840 6.691500 4.848991 36 H 6.653932 5.719615 3.777052 4.313041 4.049572 37 H 7.485048 6.406603 4.941570 4.303018 4.181731 38 H 6.594434 5.949601 4.705334 2.561864 3.943987 39 N 7.451480 6.999122 5.118691 4.080427 5.359521 40 H 7.461307 7.076420 4.952887 4.612185 5.685635 41 H 8.303836 7.711387 5.882891 4.760982 5.847278 42 H 4.898700 4.602021 2.462450 3.050186 3.797004 43 N 5.354853 5.466526 3.937154 2.638961 4.664885 44 H 5.454576 5.651822 4.519815 2.410396 4.828213 45 C 6.099586 6.399287 4.591219 3.994740 5.842949 46 O 6.436247 6.634905 4.504701 4.718758 6.127459 47 C 6.968155 7.508315 5.937555 4.894089 7.065073 48 H 7.658459 8.261224 6.533276 5.893952 7.928689 49 H 7.643321 8.061417 6.571800 4.987539 7.324552 50 H 6.511274 7.260219 5.978137 4.851203 7.092246 26 27 28 29 30 26 C 0.000000 27 O 1.215894 0.000000 28 O 1.354020 2.263004 0.000000 29 C 2.371648 2.666502 1.445050 0.000000 30 C 3.647912 4.149776 2.392583 1.516946 0.000000 31 H 3.916409 4.536950 2.670826 2.164743 1.093211 32 H 3.953821 4.615348 2.642460 2.162953 1.093026 33 H 4.490490 4.774727 3.345992 2.148097 1.093762 34 H 2.678121 2.694489 2.073539 1.093850 2.176718 35 H 2.584876 2.533322 2.073236 1.092219 2.182037 36 H 3.040353 4.170318 2.982653 4.345974 4.827463 37 H 2.777265 3.965776 2.484707 3.821461 4.165250 38 H 4.090935 5.004381 4.492150 5.865539 6.465749 39 N 5.137742 6.232858 5.196999 6.595024 6.895660 40 H 5.413012 6.518671 5.420564 6.803190 7.067673 41 H 5.221082 6.374713 5.045949 6.361193 6.462903 42 H 4.465396 5.257739 5.060055 6.452803 7.230851 43 N 5.781389 6.526881 6.441290 7.872507 8.620958 44 H 6.172751 6.833245 6.912461 8.321467 9.114804 45 C 6.769317 7.588912 7.290123 8.727843 9.352619 46 O 6.730861 7.616086 7.109389 8.516510 9.046636 47 C 8.147874 8.942082 8.683039 10.127097 10.724290 48 H 8.886533 9.723204 9.339638 10.777878 11.298600 49 H 8.286090 9.121978 8.757340 10.197353 10.721461 50 H 8.492380 9.169312 9.169597 10.602343 11.319950 31 32 33 34 35 31 H 0.000000 32 H 1.773399 0.000000 33 H 1.773786 1.773146 0.000000 34 H 3.084437 2.534585 2.503954 0.000000 35 H 2.526097 3.086194 2.529825 1.758041 0.000000 36 H 4.907806 4.473298 5.885890 4.675564 5.048200 37 H 3.895778 4.104626 5.251352 4.525337 4.295546 38 H 6.120878 6.523072 7.519958 6.513413 6.068353 39 N 6.597652 6.629451 7.988729 7.163910 7.089594 40 H 6.887277 6.657093 8.152383 7.256249 7.422114 41 H 6.047304 6.197483 7.542110 7.034001 6.859670 42 H 7.320260 6.970222 8.263865 6.640175 6.960084 43 N 8.501330 8.477034 9.684143 8.232233 8.211015 44 H 8.926187 9.071393 10.166827 8.738199 8.542637 45 C 9.254564 9.066512 10.428694 9.045725 9.186639 46 O 9.028417 8.628632 10.111109 8.759936 9.106050 47 C 10.546310 10.463173 11.808892 10.497238 10.532717 48 H 11.145662 10.946061 12.383577 11.113422 11.261978 49 H 10.433568 10.511237 11.811377 10.673128 10.550258 50 H 11.173786 11.119153 12.391368 10.931939 10.940634 36 37 38 39 40 36 H 0.000000 37 H 1.745051 0.000000 38 H 3.054997 2.446516 0.000000 39 N 2.747605 2.834581 2.059279 0.000000 40 H 2.623347 3.251333 2.925464 1.019022 0.000000 41 H 2.942595 2.586621 2.385324 1.018635 1.648441 42 H 2.574850 3.718789 3.046198 2.804087 2.589375 43 N 4.117157 4.646518 2.823649 2.801120 2.988949 44 H 4.862901 5.120125 2.951537 3.377515 3.775098 45 C 4.617359 5.389415 3.849757 3.063266 2.889020 46 O 4.230105 5.297628 4.297555 3.058537 2.486005 47 C 6.061705 6.655636 4.836963 4.110238 4.056663 48 H 6.564406 7.295794 5.689412 4.642338 4.393022 49 H 6.254124 6.573293 4.605992 3.950412 4.106572 50 H 6.689905 7.284759 5.318730 4.937668 4.948998 41 42 43 44 45 41 H 0.000000 42 H 3.691784 0.000000 43 N 3.780940 2.041757 0.000000 44 H 4.262842 2.933898 1.009703 0.000000 45 C 4.045646 2.533787 1.368063 2.059090 0.000000 46 O 3.983722 2.400747 2.274885 3.164738 1.227894 47 C 4.984754 4.031822 2.433729 2.544796 1.522743 48 H 5.465785 4.614663 3.335728 3.598513 2.135290 49 H 4.692754 4.518778 2.736546 2.606961 2.168461 50 H 5.849247 4.433233 2.734764 2.584117 2.171039 46 47 48 49 50 46 O 0.000000 47 C 2.420148 0.000000 48 H 2.537764 1.089076 0.000000 49 H 3.103092 1.094576 1.779567 0.000000 50 H 3.163268 1.094406 1.781285 1.769795 0.000000 Stoichiometry C16H28N2O4 Framework group C1[X(C16H28N2O4)] Deg. of freedom 144 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.992397 -1.037441 -0.406881 2 6 0 -0.128935 -2.103078 -0.409099 3 6 0 -1.416442 -1.480279 0.172142 4 6 0 -1.743497 -0.154911 -0.480595 5 6 0 -0.821167 0.547542 -1.157574 6 6 0 0.614249 0.126113 -1.348650 7 8 0 1.507975 1.230897 -1.314301 8 6 0 1.530480 2.051509 -0.123901 9 6 0 2.852224 1.835636 0.653265 10 6 0 2.707434 1.834180 2.179889 11 1 0 3.673055 1.646458 2.657281 12 1 0 2.324256 2.786203 2.560243 13 1 0 2.025801 1.043184 2.508927 14 1 0 3.270506 0.880947 0.331808 15 1 0 3.574436 2.605412 0.352647 16 6 0 1.324271 3.493363 -0.605181 17 6 0 1.258958 4.538076 0.513613 18 1 0 0.469933 4.302776 1.235936 19 1 0 2.201807 4.610142 1.063540 20 1 0 1.042860 5.527605 0.100175 21 1 0 2.140319 3.734974 -1.296857 22 1 0 0.402397 3.522407 -1.195187 23 1 0 0.682467 1.773244 0.517981 24 1 0 0.718073 -0.232757 -2.385053 25 1 0 -1.110932 1.487400 -1.618784 26 6 0 -3.120373 0.426653 -0.398715 27 8 0 -3.470740 1.482104 -0.890310 28 8 0 -3.950429 -0.377448 0.306833 29 6 0 -5.315531 0.080372 0.429586 30 6 0 -6.111722 -1.017656 1.108954 31 1 0 -6.114349 -1.930109 0.506847 32 1 0 -5.692426 -1.252825 2.090581 33 1 0 -7.146647 -0.691225 1.245659 34 1 0 -5.323853 1.008945 1.007679 35 1 0 -5.697610 0.318818 -0.565451 36 1 0 -1.298466 -1.356300 1.258234 37 1 0 -2.253388 -2.173758 0.047826 38 1 0 -0.333614 -2.375766 -1.455205 39 7 0 0.328718 -3.326036 0.247420 40 1 0 0.631628 -3.132079 1.200851 41 1 0 -0.435682 -3.997930 0.290628 42 1 0 1.092855 -0.652919 0.612719 43 7 0 2.286185 -1.590229 -0.753364 44 1 0 2.523719 -1.688862 -1.729760 45 6 0 3.133463 -2.095509 0.194480 46 8 0 2.869411 -2.066473 1.393295 47 6 0 4.359417 -2.804363 -0.365261 48 1 0 4.962933 -3.162217 0.467683 49 1 0 4.066400 -3.655249 -0.988342 50 1 0 4.958119 -2.126535 -0.981563 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3215658 0.1761204 0.1295597 Standard basis: 6-31G(d) (6D, 7F) There are 386 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 386 basis functions, 728 primitive gaussians, 386 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1966.0091223488 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 386 RedAO= T NBF= 386 NBsUse= 386 1.00D-06 NBFU= 386 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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) = -1036.97197762 A.U. after 12 cycles Convg = 0.9107D-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 0.000241895 0.000480357 -0.000754377 2 6 0.000055874 -0.000300186 0.000548242 3 6 -0.000610862 0.000408124 0.000108203 4 6 0.000469720 -0.000132141 -0.001418558 5 6 0.000515348 0.000198722 0.000933807 6 6 -0.000664191 -0.000338806 -0.000263843 7 8 -0.001748126 -0.001028491 -0.000994476 8 6 0.000669718 -0.000272119 0.000162258 9 6 0.001376496 0.001421917 0.000483288 10 6 0.000230529 0.001128454 0.000702185 11 1 -0.000436884 -0.000966498 -0.000966345 12 1 0.000548238 -0.000210197 -0.000179068 13 1 -0.000310210 -0.000330295 0.001078553 14 1 -0.001955963 -0.000152248 0.001012547 15 1 -0.000725704 0.000427400 -0.000807571 16 6 0.000155492 -0.001726969 -0.000358663 17 6 -0.000456616 0.000932095 0.000399955 18 1 0.000686842 -0.000336659 0.000839371 19 1 -0.000326041 -0.000452183 -0.000775569 20 1 0.000731524 0.000494885 -0.000638934 21 1 -0.000475102 0.000602524 -0.000763802 22 1 0.001087636 0.000599610 0.000547847 23 1 -0.000144881 -0.000531543 0.000691554 24 1 -0.000416284 0.000499870 0.000590176 25 1 0.000388019 0.000443726 -0.000262566 26 6 -0.001891144 -0.001629760 0.000296511 27 8 -0.000230340 -0.000216894 0.000417969 28 8 0.000619873 0.001018581 0.000301278 29 6 0.000370970 -0.000740481 -0.000107779 30 6 -0.000056944 0.000544455 -0.001270880 31 1 -0.000833748 0.000310200 0.000574264 32 1 -0.000026406 -0.001149120 0.000026752 33 1 0.000793082 0.000209242 0.000746593 34 1 0.000540629 -0.000822828 -0.000725212 35 1 -0.000383058 0.001412877 0.000651330 36 1 0.000864107 -0.000515376 -0.000572291 37 1 -0.000259552 0.000518803 0.001317093 38 1 0.000199146 0.001329381 -0.000076808 39 7 0.001014865 0.000961933 0.001358096 40 1 -0.000168782 0.000232348 -0.000390784 41 1 0.000327839 -0.000825986 0.000100379 42 1 0.000315331 -0.000822751 0.000208174 43 7 0.002289138 -0.001809558 -0.006593318 44 1 -0.000745305 0.000454752 0.000147815 45 6 -0.004933303 0.002880771 0.013881401 46 8 0.001171495 -0.000993505 -0.005252606 47 6 0.003158347 -0.001051607 -0.004435859 48 1 -0.000664829 -0.000866877 -0.000554644 49 1 0.000692985 0.000102723 0.001457890 50 1 -0.001050861 0.000609325 -0.001419579 ------------------------------------------------------------------- Cartesian Forces: Max 0.013881401 RMS 0.001665362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002734947 RMS 0.000840547 Search for a local minimum. Step number 4 out of a maximum of 277 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -7.34D-04 DEPred=-2.02D-03 R= 3.64D-01 Trust test= 3.64D-01 RLast= 3.84D-01 DXMaxT set to 8.49D-01 ITU= 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00231 0.00269 0.00317 0.00325 Eigenvalues --- 0.00478 0.00542 0.00656 0.01075 0.01088 Eigenvalues --- 0.01207 0.01274 0.01340 0.01374 0.01436 Eigenvalues --- 0.01503 0.01761 0.01851 0.02060 0.02398 Eigenvalues --- 0.02560 0.02753 0.03108 0.03215 0.03278 Eigenvalues --- 0.03331 0.03989 0.04072 0.04317 0.04475 Eigenvalues --- 0.04706 0.04721 0.04787 0.04831 0.05221 Eigenvalues --- 0.05285 0.05303 0.05353 0.05487 0.05502 Eigenvalues --- 0.05509 0.05522 0.05550 0.05651 0.05757 Eigenvalues --- 0.05848 0.06210 0.07167 0.07398 0.07630 Eigenvalues --- 0.07817 0.08534 0.08642 0.09256 0.09447 Eigenvalues --- 0.11267 0.12008 0.12413 0.12442 0.13660 Eigenvalues --- 0.15053 0.15813 0.15871 0.15948 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 --- 0.16032 0.16180 0.17043 0.17473 0.18766 Eigenvalues --- 0.19499 0.19878 0.21489 0.21910 0.21977 Eigenvalues --- 0.22032 0.23008 0.23700 0.24706 0.24932 Eigenvalues --- 0.25000 0.25000 0.25338 0.27066 0.27593 Eigenvalues --- 0.27841 0.27936 0.28117 0.28744 0.28952 Eigenvalues --- 0.29126 0.29307 0.30420 0.30696 0.30848 Eigenvalues --- 0.31533 0.31669 0.31758 0.31852 0.31907 Eigenvalues --- 0.31960 0.31983 0.32012 0.32027 0.32038 Eigenvalues --- 0.32078 0.32106 0.32111 0.32136 0.32163 Eigenvalues --- 0.32179 0.32187 0.32191 0.32204 0.32217 Eigenvalues --- 0.32250 0.32272 0.32301 0.32597 0.33365 Eigenvalues --- 0.38241 0.39370 0.40201 0.41693 0.42010 Eigenvalues --- 0.44119 0.44410 0.44564 0.47597 0.49337 Eigenvalues --- 0.50639 0.54032 0.98982 1.00901 RFO step: Lambda=-1.44052012D-03 EMin= 2.30131655D-03 Quartic linear search produced a step of -0.36843. Iteration 1 RMS(Cart)= 0.06592365 RMS(Int)= 0.00121595 Iteration 2 RMS(Cart)= 0.00212460 RMS(Int)= 0.00012892 Iteration 3 RMS(Cart)= 0.00000232 RMS(Int)= 0.00012891 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012891 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92326 0.00236 -0.00075 0.00285 0.00214 2.92541 R2 2.91764 -0.00113 0.00064 -0.00160 -0.00098 2.91666 R3 2.06796 0.00080 0.00119 0.00047 0.00166 2.06963 R4 2.73815 0.00130 -0.00028 0.00305 0.00277 2.74093 R5 2.91740 -0.00055 0.00225 -0.00526 -0.00303 2.91438 R6 2.07921 0.00110 -0.00162 0.00741 0.00579 2.08499 R7 2.76190 -0.00062 -0.00006 -0.00133 -0.00139 2.76051 R8 2.85944 -0.00080 0.00338 -0.00761 -0.00422 2.85522 R9 2.07774 0.00082 -0.00062 0.00456 0.00394 2.08169 R10 2.06737 0.00140 -0.00108 0.00728 0.00620 2.07356 R11 2.53705 -0.00005 -0.00019 0.00141 0.00121 2.53826 R12 2.82873 -0.00086 -0.00979 0.00949 -0.00031 2.82842 R13 2.85000 0.00107 -0.00116 0.00525 0.00408 2.85408 R14 2.05278 0.00064 -0.00063 0.00369 0.00306 2.05584 R15 2.68612 -0.00061 -0.00190 0.00586 0.00396 2.69008 R16 2.08187 0.00069 0.00031 0.00252 0.00283 2.08470 R17 2.73258 -0.00043 -0.00333 0.00606 0.00273 2.73531 R18 2.92608 -0.00104 -0.00174 0.00239 0.00065 2.92674 R19 2.89880 0.00140 0.00068 0.00258 0.00326 2.90206 R20 2.07747 0.00068 -0.00039 0.00362 0.00323 2.08070 R21 2.89785 0.00046 0.00079 0.00000 0.00079 2.89864 R22 2.06121 0.00216 0.00103 0.00379 0.00483 2.06604 R23 2.07398 0.00087 -0.00074 0.00520 0.00446 2.07844 R24 2.06626 0.00138 -0.00039 0.00565 0.00526 2.07152 R25 2.06823 0.00059 -0.00082 0.00486 0.00404 2.07227 R26 2.06885 0.00114 -0.00013 0.00437 0.00425 2.07310 R27 2.89529 0.00020 0.00059 -0.00069 -0.00010 2.89519 R28 2.07244 0.00107 -0.00078 0.00575 0.00497 2.07741 R29 2.06906 0.00115 -0.00057 0.00593 0.00536 2.07442 R30 2.06981 0.00112 -0.00074 0.00571 0.00497 2.07478 R31 2.06714 0.00092 -0.00032 0.00437 0.00405 2.07118 R32 2.06733 0.00108 -0.00061 0.00553 0.00492 2.07225 R33 2.29771 -0.00046 0.00285 -0.00500 -0.00215 2.29555 R34 2.55873 -0.00006 0.00241 -0.00342 -0.00102 2.55771 R35 2.73075 0.00023 -0.00460 0.00579 0.00119 2.73194 R36 2.86661 0.00011 0.00103 -0.00055 0.00048 2.86709 R37 2.06708 0.00107 -0.00065 0.00614 0.00549 2.07257 R38 2.06399 0.00141 -0.00117 0.00811 0.00694 2.07094 R39 2.06587 0.00106 -0.00053 0.00536 0.00482 2.07069 R40 2.06552 0.00114 -0.00045 0.00533 0.00488 2.07040 R41 2.06691 0.00108 -0.00073 0.00566 0.00493 2.07184 R42 1.92567 -0.00015 -0.00054 0.00105 0.00051 1.92618 R43 1.92494 0.00007 0.00064 -0.00145 -0.00082 1.92412 R44 1.90806 0.00074 -0.00014 0.00236 0.00222 1.91028 R45 2.58526 -0.00047 0.00181 -0.00365 -0.00184 2.58343 R46 2.32038 0.00025 -0.00189 0.00230 0.00040 2.32079 R47 2.87757 -0.00054 0.00102 -0.00323 -0.00222 2.87535 R48 2.05805 0.00111 -0.00119 0.00699 0.00580 2.06385 R49 2.06845 0.00063 -0.00033 0.00405 0.00371 2.07216 R50 2.06813 0.00161 -0.00027 0.00588 0.00561 2.07374 A1 1.91850 -0.00083 0.00088 -0.00665 -0.00579 1.91270 A2 1.88592 -0.00011 0.00126 -0.00839 -0.00711 1.87881 A3 1.96502 0.00225 0.00924 -0.00105 0.00815 1.97317 A4 1.90287 0.00038 -0.00322 0.00734 0.00410 1.90697 A5 1.93943 -0.00110 -0.00668 0.00619 -0.00042 1.93901 A6 1.84926 -0.00058 -0.00186 0.00286 0.00112 1.85038 A7 1.90296 0.00043 -0.00061 -0.00135 -0.00198 1.90098 A8 1.88277 -0.00014 0.00202 -0.00044 0.00156 1.88433 A9 1.92708 0.00058 0.00402 -0.00594 -0.00206 1.92502 A10 1.87843 -0.00025 0.00087 -0.00218 -0.00128 1.87715 A11 2.01483 -0.00107 0.00070 -0.01328 -0.01258 2.00225 A12 1.85246 0.00048 -0.00712 0.02465 0.01755 1.87001 A13 1.95109 -0.00027 0.00686 -0.01040 -0.00355 1.94754 A14 1.90489 0.00039 -0.00256 0.00794 0.00535 1.91023 A15 1.91719 -0.00002 -0.00250 0.00218 -0.00029 1.91690 A16 1.92895 -0.00027 -0.00182 -0.00580 -0.00758 1.92136 A17 1.91862 0.00001 -0.00098 0.00281 0.00180 1.92042 A18 1.83984 0.00018 0.00054 0.00422 0.00477 1.84461 A19 2.12624 0.00051 -0.00358 0.00568 0.00210 2.12835 A20 2.11240 -0.00121 0.00011 -0.00596 -0.00585 2.10655 A21 2.04454 0.00070 0.00346 0.00027 0.00373 2.04826 A22 2.17918 -0.00037 -0.00176 0.00039 -0.00138 2.17780 A23 2.07548 0.00021 0.00283 -0.00225 0.00059 2.07607 A24 2.02847 0.00016 -0.00113 0.00196 0.00084 2.02930 A25 1.94595 0.00035 0.00653 -0.01092 -0.00442 1.94153 A26 2.00094 -0.00226 -0.00866 0.00974 0.00111 2.00205 A27 1.88101 0.00052 0.00179 -0.00330 -0.00151 1.87950 A28 1.95862 0.00110 0.00097 0.00145 0.00238 1.96100 A29 1.87539 -0.00019 -0.00079 -0.00418 -0.00491 1.87048 A30 1.78919 0.00060 -0.00001 0.00765 0.00765 1.79684 A31 2.06094 -0.00265 -0.00451 0.00506 0.00055 2.06149 A32 1.92554 -0.00273 -0.00252 -0.00266 -0.00517 1.92037 A33 1.84735 0.00135 0.00327 -0.00211 0.00115 1.84850 A34 1.90182 0.00050 0.00108 -0.00024 0.00087 1.90269 A35 1.98588 0.00145 0.00087 -0.00034 0.00052 1.98640 A36 1.90722 -0.00009 -0.00328 0.00590 0.00263 1.90985 A37 1.89379 -0.00043 0.00082 -0.00081 0.00001 1.89381 A38 2.00336 -0.00046 -0.00129 0.00022 -0.00107 2.00229 A39 1.87701 0.00014 0.00087 0.00134 0.00220 1.87921 A40 1.90335 0.00009 0.00129 0.00096 0.00225 1.90559 A41 1.90580 -0.00016 0.00026 -0.00624 -0.00597 1.89983 A42 1.91292 0.00055 -0.00002 0.00397 0.00395 1.91686 A43 1.85545 -0.00015 -0.00112 -0.00039 -0.00150 1.85395 A44 1.92990 0.00008 0.00105 -0.00139 -0.00034 1.92955 A45 1.95865 0.00022 0.00054 -0.00043 0.00011 1.95877 A46 1.93765 -0.00011 0.00019 0.00006 0.00025 1.93790 A47 1.88262 -0.00026 -0.00100 -0.00010 -0.00110 1.88152 A48 1.86981 0.00002 0.00096 -0.00242 -0.00145 1.86836 A49 1.88184 0.00004 -0.00182 0.00430 0.00248 1.88431 A50 2.00154 0.00137 0.00026 0.00355 0.00381 2.00535 A51 1.88066 -0.00040 0.00116 -0.00015 0.00101 1.88167 A52 1.88303 -0.00008 -0.00041 0.00199 0.00159 1.88462 A53 1.91989 -0.00032 -0.00063 0.00061 -0.00003 1.91986 A54 1.91720 -0.00090 -0.00039 -0.00682 -0.00720 1.90999 A55 1.85543 0.00027 0.00001 0.00078 0.00078 1.85622 A56 1.94528 0.00000 0.00017 -0.00016 0.00001 1.94529 A57 1.95550 -0.00010 0.00132 -0.00351 -0.00219 1.95331 A58 1.92754 0.00017 -0.00044 0.00156 0.00112 1.92865 A59 1.87919 0.00017 0.00043 0.00173 0.00216 1.88135 A60 1.87680 -0.00011 -0.00029 0.00009 -0.00020 1.87659 A61 1.87618 -0.00015 -0.00127 0.00043 -0.00084 1.87534 A62 2.18975 -0.00064 -0.00031 -0.00013 -0.00044 2.18931 A63 1.94084 0.00180 -0.00205 0.01643 0.01438 1.95523 A64 2.15259 -0.00116 0.00235 -0.01630 -0.01395 2.13865 A65 2.02109 0.00036 0.00148 -0.00116 0.00033 2.02142 A66 1.88026 -0.00030 0.00014 -0.00223 -0.00210 1.87815 A67 1.89761 -0.00003 0.00121 -0.00283 -0.00162 1.89599 A68 1.89889 0.00017 0.00249 -0.00411 -0.00163 1.89726 A69 1.95389 0.00008 -0.00186 0.00303 0.00117 1.95506 A70 1.96321 -0.00035 -0.00194 -0.00139 -0.00334 1.95988 A71 1.86866 0.00044 0.00018 0.00721 0.00741 1.87607 A72 1.93773 0.00000 -0.00040 0.00062 0.00022 1.93795 A73 1.93542 0.00011 0.00127 -0.00178 -0.00051 1.93492 A74 1.91408 0.00025 0.00012 0.00198 0.00210 1.91618 A75 1.89228 -0.00007 -0.00073 0.00057 -0.00015 1.89213 A76 1.89195 -0.00015 -0.00026 -0.00083 -0.00108 1.89087 A77 1.89119 -0.00015 -0.00005 -0.00059 -0.00064 1.89055 A78 1.93275 -0.00038 0.00185 -0.00655 -0.00470 1.92805 A79 1.91347 0.00061 -0.00064 0.00633 0.00569 1.91916 A80 1.88486 -0.00021 0.00056 -0.00708 -0.00651 1.87835 A81 2.06981 -0.00028 -0.00173 0.00170 -0.00001 2.06980 A82 2.12731 0.00099 0.00305 0.00078 0.00386 2.13117 A83 2.08083 -0.00068 -0.00031 -0.00529 -0.00558 2.07525 A84 2.13473 0.00084 0.00088 0.00431 0.00407 2.13880 A85 1.99970 0.00094 -0.00241 0.00919 0.00568 2.00538 A86 2.14483 -0.00141 0.00198 -0.00747 -0.00657 2.13826 A87 1.89438 0.00071 -0.00073 0.00693 0.00619 1.90058 A88 1.93435 -0.00254 0.00051 -0.01238 -0.01186 1.92248 A89 1.93812 0.00179 0.00258 0.00187 0.00444 1.94256 A90 1.90528 0.00040 -0.00103 0.00095 -0.00007 1.90521 A91 1.90822 -0.00077 -0.00070 -0.00118 -0.00190 1.90632 A92 1.88320 0.00041 -0.00071 0.00382 0.00312 1.88633 D1 -1.11685 -0.00015 0.01112 -0.02738 -0.01627 -1.13312 D2 0.91825 -0.00030 0.01294 -0.03093 -0.01799 0.90026 D3 2.93537 0.00050 0.00773 -0.00493 0.00278 2.93815 D4 0.95786 -0.00024 0.00847 -0.02730 -0.01878 0.93908 D5 2.99296 -0.00039 0.01029 -0.03084 -0.02049 2.97247 D6 -1.27311 0.00041 0.00508 -0.00485 0.00028 -1.27283 D7 2.99402 0.00027 0.01242 -0.02967 -0.01724 2.97678 D8 -1.25406 0.00012 0.01423 -0.03321 -0.01896 -1.27302 D9 0.76306 0.00092 0.00902 -0.00722 0.00182 0.76487 D10 0.77966 -0.00003 -0.00301 0.01388 0.01089 0.79055 D11 3.02926 -0.00014 -0.00339 0.01455 0.01119 3.04045 D12 -1.27445 -0.00031 -0.00697 0.02719 0.02025 -1.25420 D13 -1.28461 0.00037 -0.00313 0.02359 0.02046 -1.26415 D14 0.96499 0.00026 -0.00350 0.02426 0.02077 0.98575 D15 2.94446 0.00009 -0.00709 0.03690 0.02982 2.97428 D16 2.96670 0.00148 0.00473 0.01210 0.01686 2.98355 D17 -1.06689 0.00137 0.00435 0.01277 0.01716 -1.04973 D18 0.91258 0.00120 0.00077 0.02541 0.02622 0.93880 D19 1.46952 -0.00073 0.00386 -0.01972 -0.01584 1.45368 D20 -1.56137 -0.00091 -0.00883 0.01031 0.00150 -1.55987 D21 -0.69123 -0.00048 0.00099 -0.01490 -0.01397 -0.70520 D22 2.56106 -0.00066 -0.01171 0.01513 0.00338 2.56444 D23 -2.75576 0.00000 0.00933 -0.02868 -0.01933 -2.77509 D24 0.49653 -0.00018 -0.00337 0.00135 -0.00198 0.49455 D25 0.86835 0.00005 -0.00494 0.01103 0.00611 0.87446 D26 -1.27094 0.00029 -0.00542 0.01978 0.01437 -1.25656 D27 3.00312 -0.00014 -0.00328 0.00906 0.00579 3.00891 D28 -1.16951 0.00013 -0.00748 0.01345 0.00600 -1.16351 D29 2.97438 0.00037 -0.00796 0.02221 0.01427 2.98865 D30 0.96526 -0.00006 -0.00583 0.01149 0.00568 0.97094 D31 3.04892 0.00036 0.00048 -0.00804 -0.00753 3.04140 D32 0.90963 0.00061 0.00001 0.00071 0.00074 0.91037 D33 -1.09949 0.00018 0.00214 -0.01001 -0.00785 -1.10734 D34 1.00287 -0.00037 0.00986 -0.03795 -0.02809 0.97478 D35 3.08094 -0.00049 0.01129 -0.04674 -0.03546 3.04548 D36 -1.16515 -0.00060 0.00677 -0.02092 -0.01421 -1.17936 D37 0.91291 -0.00071 0.00820 -0.02972 -0.02158 0.89134 D38 3.03890 0.00002 0.01025 -0.02766 -0.01734 3.02156 D39 -1.16622 -0.00009 0.01168 -0.03645 -0.02471 -1.19093 D40 -0.32583 0.00009 -0.00102 0.00727 0.00626 -0.31957 D41 2.81293 0.00000 0.00086 0.00104 0.00192 2.81484 D42 1.79967 0.00022 -0.00085 0.00619 0.00536 1.80503 D43 -1.34476 0.00013 0.00103 -0.00004 0.00102 -1.34374 D44 -2.45978 0.00029 -0.00183 0.00960 0.00779 -2.45200 D45 0.67897 0.00020 0.00005 0.00337 0.00345 0.68242 D46 -0.00246 -0.00005 0.00402 -0.01320 -0.00918 -0.01164 D47 3.12760 0.00014 -0.00085 -0.00220 -0.00303 3.12458 D48 -3.14132 0.00004 0.00221 -0.00719 -0.00496 3.13690 D49 -0.01126 0.00023 -0.00266 0.00381 0.00119 -0.01006 D50 3.14044 0.00009 -0.00443 0.01069 0.00626 -3.13649 D51 0.00161 0.00021 -0.00262 0.00972 0.00711 0.00872 D52 -0.00386 0.00000 -0.00263 0.00475 0.00211 -0.00175 D53 3.14050 0.00013 -0.00081 0.00378 0.00296 -3.13973 D54 -0.23195 -0.00052 -0.00210 0.00126 -0.00083 -0.23278 D55 -2.50378 0.00135 0.00338 -0.00397 -0.00057 -2.50435 D56 1.82554 0.00019 0.00334 -0.01146 -0.00809 1.81745 D57 2.92088 -0.00071 0.00260 -0.00945 -0.00683 2.91405 D58 0.64906 0.00116 0.00807 -0.01468 -0.00658 0.64248 D59 -1.30480 0.00000 0.00804 -0.02217 -0.01409 -1.31890 D60 -1.22130 0.00108 -0.00737 0.04519 0.03783 -1.18347 D61 1.02195 0.00058 -0.00495 0.03972 0.03473 1.05668 D62 3.02897 0.00117 -0.00545 0.03973 0.03431 3.06328 D63 1.91215 -0.00107 -0.02446 0.04626 0.02180 1.93395 D64 -2.21529 -0.00006 -0.02282 0.04295 0.02014 -2.19515 D65 -0.18172 0.00040 -0.01958 0.04078 0.02119 -0.16053 D66 -2.48037 0.00089 0.01316 -0.02773 -0.01456 -2.49493 D67 -0.35594 0.00048 0.01329 -0.03460 -0.02130 -0.37724 D68 1.64917 0.00043 0.01310 -0.03386 -0.02075 1.62842 D69 1.72974 0.00012 0.01019 -0.02293 -0.01274 1.71700 D70 -2.42902 -0.00028 0.01032 -0.02979 -0.01947 -2.44850 D71 -0.42391 -0.00034 0.01013 -0.02906 -0.01892 -0.44284 D72 -0.38976 -0.00024 0.01093 -0.02597 -0.01504 -0.40480 D73 1.73466 -0.00065 0.01107 -0.03283 -0.02177 1.71289 D74 -2.54341 -0.00070 0.01088 -0.03210 -0.02122 -2.56463 D75 3.10173 0.00080 -0.01139 0.03498 0.02359 3.12532 D76 -1.03739 0.00101 -0.01115 0.03806 0.02691 -1.01048 D77 0.95936 0.00109 -0.01076 0.03989 0.02912 0.98848 D78 -1.06421 -0.00081 -0.01176 0.03001 0.01825 -1.04596 D79 1.07986 -0.00060 -0.01151 0.03309 0.02157 1.10143 D80 3.07660 -0.00052 -0.01113 0.03491 0.02378 3.10038 D81 1.06274 -0.00027 -0.01478 0.03676 0.02198 1.08472 D82 -3.07637 -0.00006 -0.01454 0.03983 0.02530 -3.05108 D83 -1.07963 0.00002 -0.01415 0.04166 0.02751 -1.05212 D84 3.11126 0.00002 -0.00774 0.03321 0.02547 3.13672 D85 -1.06902 -0.00011 -0.00792 0.03183 0.02391 -1.04511 D86 1.03830 0.00001 -0.00975 0.03709 0.02734 1.06565 D87 1.00258 0.00027 -0.00819 0.03597 0.02778 1.03036 D88 3.10548 0.00014 -0.00837 0.03460 0.02622 3.13170 D89 -1.07037 0.00026 -0.01020 0.03985 0.02965 -1.04072 D90 -1.02340 0.00023 -0.00699 0.03775 0.03076 -0.99264 D91 1.07951 0.00010 -0.00717 0.03637 0.02920 1.10871 D92 -3.09635 0.00022 -0.00899 0.04162 0.03263 -3.06372 D93 -0.98899 -0.00007 0.00365 -0.00801 -0.00436 -0.99335 D94 1.11812 0.00009 0.00524 -0.00835 -0.00310 1.11502 D95 -3.07406 -0.00005 0.00420 -0.00906 -0.00486 -3.07892 D96 -3.11179 -0.00027 0.00242 -0.01079 -0.00837 -3.12016 D97 -1.00467 -0.00011 0.00401 -0.01113 -0.00712 -1.01179 D98 1.08633 -0.00025 0.00297 -0.01184 -0.00887 1.07746 D99 1.13485 0.00012 0.00300 -0.00809 -0.00509 1.12976 D100 -3.04122 0.00027 0.00460 -0.00843 -0.00383 -3.04505 D101 -0.95022 0.00014 0.00355 -0.00914 -0.00559 -0.95581 D102 -3.12483 -0.00028 -0.00864 0.00236 -0.00628 -3.13111 D103 0.01946 -0.00016 -0.00686 0.00139 -0.00548 0.01398 D104 3.03233 0.00012 -0.00693 0.01961 0.01268 3.04501 D105 -1.12999 0.00002 -0.00839 0.02028 0.01190 -1.11809 D106 0.89945 0.00062 -0.00614 0.02507 0.01893 0.91838 D107 -1.08108 0.00006 -0.00690 0.02224 0.01533 -1.06575 D108 1.02378 0.00004 -0.00724 0.02218 0.01494 1.03872 D109 3.11174 0.00009 -0.00641 0.02160 0.01518 3.12692 D110 3.11666 0.00024 -0.00737 0.02535 0.01798 3.13464 D111 -1.06167 0.00022 -0.00770 0.02530 0.01759 -1.04408 D112 1.02629 0.00027 -0.00688 0.02471 0.01783 1.04412 D113 1.01155 -0.00014 -0.00491 0.01482 0.00992 1.02148 D114 3.11641 -0.00016 -0.00524 0.01477 0.00953 3.12595 D115 -1.07881 -0.00012 -0.00442 0.01418 0.00977 -1.06904 D116 -0.04683 -0.00220 -0.04090 -0.01391 -0.05511 -0.10194 D117 3.00207 0.00203 0.02143 0.05664 0.07839 3.08046 D118 -3.07704 -0.00241 -0.05362 0.01587 -0.03806 -3.11511 D119 -0.02814 0.00182 0.00872 0.08642 0.09544 0.06730 D120 3.13835 -0.00202 -0.02779 -0.05974 -0.08730 3.05105 D121 -1.05267 -0.00262 -0.02920 -0.06170 -0.09068 -1.14336 D122 1.04028 -0.00261 -0.02804 -0.06387 -0.09171 0.94857 D123 -0.09654 0.00237 0.03501 0.01198 0.04679 -0.04974 D124 1.99563 0.00177 0.03360 0.01002 0.04341 2.03903 D125 -2.19461 0.00178 0.03476 0.00785 0.04238 -2.15223 Item Value Threshold Converged? Maximum Force 0.002735 0.000450 NO RMS Force 0.000841 0.000300 NO Maximum Displacement 0.323257 0.001800 NO RMS Displacement 0.066326 0.001200 NO Predicted change in Energy=-1.168254D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.090796 0.068865 0.024936 2 6 0 0.010410 0.191472 1.566036 3 6 0 1.436220 0.114636 2.148799 4 6 0 2.375739 1.067152 1.446739 5 6 0 2.090851 1.587153 0.241502 6 6 0 0.841662 1.287373 -0.552665 7 8 0 1.092345 1.223088 -1.952472 8 6 0 2.025475 0.226462 -2.433258 9 6 0 1.271607 -0.862496 -3.236079 10 6 0 1.809445 -2.286528 -3.047135 11 1 0 1.225554 -3.000280 -3.639831 12 1 0 2.859010 -2.377378 -3.351585 13 1 0 1.732877 -2.600462 -1.998768 14 1 0 0.223304 -0.836846 -2.926714 15 1 0 1.283539 -0.597764 -4.303543 16 6 0 3.071333 0.991724 -3.257236 17 6 0 4.184867 0.123744 -3.852121 18 1 0 4.715691 -0.438424 -3.072609 19 1 0 3.796422 -0.597949 -4.579813 20 1 0 4.923161 0.747755 -4.369838 21 1 0 2.542287 1.526214 -4.059066 22 1 0 3.513745 1.761813 -2.612057 23 1 0 2.530424 -0.237407 -1.571757 24 1 0 0.178701 2.164265 -0.460225 25 1 0 2.795176 2.280928 -0.212522 26 6 0 3.667344 1.474732 2.083810 27 8 0 4.481497 2.236043 1.600911 28 8 0 3.845877 0.887471 3.290112 29 6 0 5.064559 1.235453 3.985608 30 6 0 5.009791 0.591099 5.358089 31 1 0 4.155926 0.964778 5.934260 32 1 0 4.921067 -0.497723 5.274688 33 1 0 5.927214 0.820624 5.912776 34 1 0 5.918185 0.877698 3.397214 35 1 0 5.137671 2.327466 4.041659 36 1 0 1.811618 -0.917601 2.064870 37 1 0 1.411483 0.334910 3.223461 38 1 0 -0.394387 1.189084 1.807386 39 7 0 -0.923644 -0.794079 2.104709 40 1 0 -0.658120 -1.733785 1.812473 41 1 0 -0.904733 -0.770905 3.122472 42 1 0 0.650526 -0.843525 -0.206811 43 7 0 -1.208186 -0.088621 -0.600851 44 1 0 -1.757631 0.738602 -0.789754 45 6 0 -1.771435 -1.317173 -0.806623 46 8 0 -1.174798 -2.364948 -0.573296 47 6 0 -3.172687 -1.288406 -1.398942 48 1 0 -3.489605 -2.312539 -1.607486 49 1 0 -3.873389 -0.832239 -0.689485 50 1 0 -3.200824 -0.705178 -2.328075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548058 0.000000 3 C 2.514568 1.542223 0.000000 4 C 2.870377 2.525040 1.510918 0.000000 5 C 2.520381 2.833823 2.496924 1.343189 0.000000 6 C 1.543432 2.526039 3.004450 2.529724 1.510312 7 O 2.499095 3.822920 4.262316 3.636764 2.437844 8 C 3.132177 4.478399 4.621144 3.985451 3.001682 9 C 3.591096 5.075606 5.475290 5.183766 4.331918 10 C 4.235475 5.536999 5.736080 5.635846 5.089177 11 H 4.913028 6.226147 6.576877 6.613632 6.071081 12 H 5.004798 6.236707 6.203925 5.926403 5.405353 13 H 3.730565 4.844545 4.966092 5.073084 4.762675 14 H 3.090325 4.613845 5.304462 5.233094 4.404668 15 H 4.539026 6.057698 6.493346 6.085276 5.107157 16 C 4.528568 5.768328 5.715601 4.755725 3.681990 17 C 5.638794 6.840110 6.600468 5.678105 4.825372 18 H 5.589435 6.637279 6.190631 5.307226 4.687865 19 H 5.948111 7.261442 7.166069 6.411726 5.561360 20 H 6.567091 7.725230 7.419719 6.357983 5.476406 21 H 4.981239 6.311395 6.461697 5.527419 4.324626 22 H 4.640731 5.674133 5.449317 4.272170 3.193420 23 H 2.931726 4.047240 3.894066 3.291978 2.609626 24 H 2.152628 2.833014 3.548146 3.109202 2.117025 25 H 3.501896 3.909478 3.480722 2.098172 1.087904 26 C 4.359715 3.909989 2.613809 1.496738 2.427358 27 O 5.143793 4.916513 3.751567 2.413356 2.825639 28 O 5.043026 4.262353 2.776025 2.364659 3.586598 29 C 6.464222 5.699882 4.218406 3.701883 4.794264 30 C 7.274047 6.287542 4.826694 4.739570 5.974261 31 H 7.228281 6.071629 4.738065 4.828808 6.087641 32 H 7.156287 6.192225 4.721264 4.855999 6.139201 33 H 8.324396 7.368755 5.902116 5.711326 6.889745 34 H 6.781219 6.223016 4.714744 4.048354 5.011020 35 H 6.834200 6.081117 4.709594 3.993779 4.926699 36 H 2.845290 2.173299 1.101581 2.153965 3.110696 37 H 3.470670 2.175003 1.097283 2.150049 3.304804 38 H 2.160421 1.103331 2.149912 2.796163 2.964263 39 N 2.469659 1.460800 2.529163 3.844871 4.269542 40 H 2.646831 2.052871 2.813545 4.145276 4.588401 41 H 3.360212 2.046008 2.685569 4.116799 4.778489 42 H 1.095199 2.150338 2.661632 3.059620 2.860720 43 N 1.450436 2.501765 3.820310 4.286368 3.794920 44 H 2.128133 2.995841 4.384644 4.711113 4.073615 45 C 2.465867 3.328738 4.590604 5.287882 4.944789 46 O 2.807679 3.537901 4.513929 5.335369 5.191095 47 C 3.810504 4.594915 5.983061 6.665702 6.218097 48 H 4.599474 5.347094 6.653165 7.426497 7.054633 49 H 4.127608 4.606436 6.094618 6.871880 6.503258 50 H 4.119535 5.126412 6.497436 6.963363 6.313425 6 7 8 9 10 6 C 0.000000 7 O 1.423529 0.000000 8 C 2.462433 1.447463 0.000000 9 C 3.465184 2.455492 1.548763 0.000000 10 C 4.464499 3.745654 2.595887 1.533896 0.000000 11 H 5.297352 4.549919 3.536602 2.176065 1.096203 12 H 5.033294 4.247585 2.884109 2.197284 1.096599 13 H 4.242728 3.877107 2.875046 2.182713 1.097038 14 H 3.245117 2.438792 2.149870 1.093299 2.152190 15 H 4.221147 2.979864 2.174346 1.099865 2.169576 16 C 3.517606 2.381666 1.535704 2.584104 3.519011 17 C 4.839160 3.792218 2.585865 3.136759 3.478511 18 H 4.933214 4.140527 2.843960 3.473942 3.444184 19 H 5.338817 4.187019 2.902345 2.872333 3.024645 20 H 5.614324 4.554640 3.524014 4.148754 4.544408 21 H 3.904359 2.575258 2.144692 2.828050 4.012238 22 H 3.406790 2.566799 2.145746 3.507647 4.413955 23 H 2.493074 2.084721 1.101060 2.178377 2.625919 24 H 1.103177 1.986796 3.325434 4.249834 5.400091 25 H 2.217896 2.654446 3.121689 4.619986 5.465194 26 C 3.869183 4.794321 4.965664 6.285174 6.627628 27 O 4.334312 5.013877 5.132736 6.580335 7.014117 28 O 4.894094 5.931211 6.042165 7.230520 7.374416 29 C 6.199313 7.144189 7.173280 8.422627 8.512320 30 C 7.266024 8.318059 8.351299 9.484023 9.443026 31 H 7.291680 8.464797 8.665984 9.785364 9.835772 32 H 7.333905 8.357760 8.265672 9.267404 9.062823 33 H 8.239091 9.241215 9.232165 10.402361 10.338782 34 H 6.445189 7.212986 7.040717 8.283691 8.271862 35 H 6.375366 7.315321 7.484954 8.836729 9.089391 36 H 3.557276 4.608572 4.646264 5.328669 5.292122 37 H 3.935861 5.261273 5.690976 6.571073 6.808133 38 H 2.665955 4.043273 4.976488 5.693949 6.364207 39 N 3.809250 4.959223 5.507445 5.774758 6.019857 40 H 4.119542 5.097258 5.391705 5.474566 5.478156 41 H 4.559938 5.806840 6.359795 6.721311 6.908540 42 H 2.167228 2.741063 2.827087 3.092341 3.390102 43 N 2.469323 2.973197 3.730087 3.700363 4.463317 44 H 2.667149 3.115928 4.156354 4.210024 5.193381 45 C 3.698167 3.995890 4.409680 3.920344 4.333849 46 O 4.172049 4.462743 4.518474 3.915697 3.877079 47 C 4.844154 4.980412 5.512306 4.827860 5.341763 48 H 5.729912 5.797753 6.127358 5.236800 5.491192 49 H 5.171381 5.520691 6.241649 5.740823 6.322031 50 H 4.843969 4.721291 5.309728 4.566384 5.302878 11 12 13 14 15 11 H 0.000000 12 H 1.771799 0.000000 13 H 1.763610 1.774276 0.000000 14 H 2.488672 3.082320 2.500047 0.000000 15 H 2.493183 2.560344 3.086210 1.754114 0.000000 16 C 4.414678 3.377104 4.034725 3.400615 2.611022 17 C 4.308378 2.874725 4.107124 4.180082 3.023584 18 H 4.366452 2.699006 3.837280 4.512379 3.649693 19 H 3.641994 2.356619 3.863945 3.944233 2.528024 20 H 5.315353 3.881239 5.197157 5.165484 3.880936 21 H 4.732725 3.979808 4.682886 3.499136 2.481027 22 H 5.382348 4.255407 4.751532 4.204645 3.660949 23 H 3.689592 2.802719 2.530306 2.741904 3.024440 24 H 6.154536 6.014194 5.242633 3.884871 4.860099 25 H 6.488553 5.617616 5.305386 4.868457 5.225740 26 C 7.664733 6.710862 6.084144 6.504625 7.125731 27 O 8.092318 6.960124 6.626037 6.933559 7.288345 28 O 8.366887 7.466276 6.678524 7.399001 8.150772 29 C 9.530305 8.470619 7.850293 8.689786 9.293375 30 C 10.401010 9.449663 8.663000 9.674061 10.423314 31 H 10.769029 9.953839 9.028567 9.860437 10.747313 32 H 9.969366 9.066298 8.215183 9.457642 10.246176 33 H 11.311817 10.269833 9.585865 10.649807 11.311442 34 H 9.304811 8.093229 7.663616 8.681209 9.108160 35 H 10.133846 9.054717 8.506694 9.095169 9.646435 36 H 6.101200 5.706659 4.399019 5.238814 6.398269 37 H 7.633009 7.258310 5.999281 6.372553 7.585646 38 H 7.060251 7.065353 5.776912 5.186293 6.584202 39 N 6.518137 6.825426 5.211395 5.160672 6.780552 40 H 5.905917 6.281075 4.581872 4.903194 6.516612 41 H 7.432158 7.658977 6.044118 6.153818 7.743657 42 H 4.094860 4.137597 2.733024 2.753260 4.152628 43 N 4.861713 5.417290 4.112587 2.831721 4.491976 44 H 5.567905 6.130716 4.979428 3.312513 4.835421 45 C 4.454420 5.389053 3.917683 2.950337 4.698816 46 O 3.945754 4.898025 3.246847 3.135023 4.804280 47 C 5.224617 6.432732 5.113301 3.751101 5.363921 48 H 5.180360 6.584147 5.245028 4.207580 5.743873 49 H 6.277274 7.402664 6.022546 4.667774 6.301611 50 H 5.155679 6.369099 5.295466 3.478557 4.901380 16 17 18 19 20 16 C 0.000000 17 C 1.532069 0.000000 18 H 2.187081 1.097928 0.000000 19 H 2.191352 1.096023 1.772616 0.000000 20 H 2.174091 1.096586 1.769991 1.767640 0.000000 21 H 1.099317 2.169750 3.091372 2.521130 2.524111 22 H 1.097735 2.161351 2.549084 3.085523 2.470741 23 H 2.155038 2.840365 2.658638 3.283465 3.811167 24 H 4.191115 5.631878 5.846607 6.139115 6.308841 25 H 3.317920 4.453242 4.389004 5.325754 4.915508 26 C 5.395860 6.109687 5.598916 6.979724 6.614767 27 O 5.209461 5.855370 5.389751 6.833900 6.169272 28 O 6.593827 7.190944 6.557346 8.009035 7.736594 29 C 7.516060 7.964908 7.262369 8.850761 8.370862 30 C 8.839794 9.258882 8.498417 10.082063 9.729574 31 H 9.255305 9.822496 9.132689 10.635652 10.334901 32 H 8.856281 9.177519 8.350034 9.918975 9.724614 33 H 9.605959 9.943572 9.153695 10.800326 10.331775 34 H 7.238734 7.491709 6.710945 8.385247 7.831606 35 H 7.702457 8.250818 7.644673 9.202543 8.561238 36 H 5.792859 6.459682 5.920890 6.942149 7.338977 37 H 6.722049 7.602638 7.152366 8.212749 8.376187 38 H 6.140078 7.357617 7.250933 7.845551 8.162670 39 N 6.920939 7.900829 7.663760 8.185372 8.859015 40 H 6.858511 7.680662 7.376980 7.873652 8.690783 41 H 7.721182 8.680402 8.371305 9.025296 9.612773 42 H 4.305061 5.168700 4.990238 5.392599 6.174009 43 N 5.151487 6.300863 6.428396 6.413864 7.245565 44 H 5.428760 6.713376 6.964246 6.855539 7.579582 45 C 5.898213 6.843160 6.927460 6.764265 7.859902 46 O 6.041558 6.757980 6.682509 6.624764 7.828650 47 C 6.902177 7.883265 8.108646 7.691759 8.860866 48 H 7.528993 8.358910 8.543171 8.053616 9.368597 49 H 7.625573 8.709286 8.922257 8.603229 9.665437 50 H 6.563747 7.586716 7.955923 7.351413 8.501703 21 22 23 24 25 21 H 0.000000 22 H 1.758714 0.000000 23 H 3.049132 2.458867 0.000000 24 H 4.352620 3.989344 3.540357 0.000000 25 H 3.928033 2.558044 2.873956 2.630761 0.000000 26 C 6.245264 4.707140 4.193706 4.372436 2.585299 27 O 6.024926 4.348625 4.471069 4.771528 2.476739 28 O 7.491178 5.975816 5.160768 5.398463 3.913329 29 C 8.435827 6.797887 6.282950 6.670812 4.885430 30 C 9.779868 8.193409 7.406513 7.724446 6.228303 31 H 10.138323 8.607391 7.773531 7.625386 6.431704 32 H 9.842453 8.323870 7.256497 7.903509 6.507672 33 H 10.554298 8.909738 8.287088 8.687112 7.032882 34 H 8.210564 6.532559 6.116457 7.033972 4.975182 35 H 8.543990 6.872338 6.699757 6.699625 4.856698 36 H 6.633905 5.652445 3.768872 4.305858 4.047776 37 H 7.465461 6.364654 4.957185 4.293697 4.184205 38 H 6.569092 5.927308 4.691268 2.534061 3.930071 39 N 7.442349 6.962104 5.075123 4.067659 5.353023 40 H 7.439433 7.014281 4.884565 4.589142 5.669549 41 H 8.290549 7.669579 5.841294 4.756551 5.841678 42 H 4.902478 4.557524 2.400932 3.055100 3.789692 43 N 5.350980 5.455794 3.865489 2.649287 4.668240 44 H 5.458757 5.670552 4.466714 2.427033 4.841489 45 C 6.105034 6.377530 4.500813 4.005426 5.844076 46 O 6.411588 6.570323 4.387714 4.728479 6.121684 47 C 6.903570 7.448749 5.801719 4.902441 7.054299 48 H 7.558438 8.164338 6.367747 5.900377 7.908497 49 H 7.620845 8.061957 6.491614 5.044902 7.374894 50 H 6.399904 7.159060 5.799831 4.810796 7.024557 26 27 28 29 30 26 C 0.000000 27 O 1.214755 0.000000 28 O 1.353482 2.253010 0.000000 29 C 2.371983 2.651023 1.445681 0.000000 30 C 3.647448 4.135374 2.391457 1.517200 0.000000 31 H 3.914681 4.527694 2.663386 2.167054 1.095762 32 H 3.955263 4.600362 2.648272 2.164767 1.095610 33 H 4.493980 4.762949 3.348851 2.151797 1.096369 34 H 2.673530 2.671306 2.075097 1.096755 2.179988 35 H 2.592719 2.529066 2.075365 1.095892 2.182730 36 H 3.027760 4.158001 2.982903 4.348161 4.832161 37 H 2.772527 3.958782 2.497206 3.838856 4.191670 38 H 4.081134 4.991291 4.502141 5.877661 6.493860 39 N 5.121046 6.216992 5.194335 6.596617 6.907159 40 H 5.392388 6.497688 5.416677 6.803525 7.078255 41 H 5.198614 6.353609 5.034541 6.356329 6.467969 42 H 4.440996 5.237168 5.043320 6.432901 7.213144 43 N 5.781199 6.528729 6.452588 7.882646 8.639110 44 H 6.183009 6.847212 6.933019 8.342255 9.144164 45 C 6.762370 7.584242 7.293688 8.729960 9.361101 46 O 6.726789 7.608545 7.121188 8.525026 9.064694 47 C 8.157850 8.944685 8.716760 10.159502 10.776964 48 H 8.898933 9.722235 9.382740 10.818719 11.366181 49 H 8.359183 9.190451 8.853341 10.296542 10.840200 50 H 8.449169 9.116236 9.151860 10.580416 11.321292 31 32 33 34 35 31 H 0.000000 32 H 1.777467 0.000000 33 H 1.777275 1.776943 0.000000 34 H 3.090265 2.531983 2.516225 0.000000 35 H 2.530351 3.090141 2.528839 1.768145 0.000000 36 H 4.900133 4.488642 5.896265 4.675696 5.049830 37 H 3.908597 4.149457 5.278273 4.542595 4.303975 38 H 6.147092 6.566701 7.546696 6.517137 6.073841 39 N 6.600081 6.655618 8.002681 7.160728 7.087690 40 H 6.888135 6.681475 8.167259 7.251140 7.419853 41 H 6.043923 6.216640 7.549454 7.024641 6.852405 42 H 7.298667 6.957294 8.249980 6.610585 6.945441 43 N 8.520036 8.500416 9.704019 8.228211 8.225586 44 H 8.957324 9.105546 10.197425 8.744609 8.568093 45 C 9.261771 9.079837 10.439813 9.034377 9.193747 46 O 9.047208 8.651302 10.131909 8.751578 9.119420 47 C 10.609489 10.520047 11.862438 10.504241 10.570559 48 H 11.228218 11.018044 12.451808 11.123450 11.308067 49 H 10.562820 10.631356 11.932042 10.747088 10.656766 50 H 11.188239 11.127002 12.391964 10.883049 10.922497 36 37 38 39 40 36 H 0.000000 37 H 1.752491 0.000000 38 H 3.061189 2.448682 0.000000 39 N 2.738339 2.824719 2.073994 0.000000 40 H 2.613325 3.248637 2.934748 1.019290 0.000000 41 H 2.918665 2.568634 2.414843 1.018203 1.644401 42 H 2.552284 3.706012 3.046363 2.797066 2.565663 43 N 4.112480 4.654825 2.845066 2.810461 2.972082 44 H 4.861216 5.129536 2.967575 3.379728 3.754092 45 C 4.609056 5.394619 3.874356 3.077049 2.876230 46 O 4.239506 5.328550 4.348314 3.114870 2.521352 47 C 6.081019 6.709424 4.912988 4.192627 4.102998 48 H 6.598107 7.373445 5.788185 4.761330 4.477542 49 H 6.317679 6.678567 4.735353 4.063246 4.172593 50 H 6.668408 7.292099 5.344750 4.984278 4.966640 41 42 43 44 45 41 H 0.000000 42 H 3.675354 0.000000 43 N 3.797464 2.044494 0.000000 44 H 4.279201 2.939756 1.010876 0.000000 45 C 4.060464 2.539687 1.367090 2.055891 0.000000 46 O 4.033932 2.404339 2.276739 3.165212 1.228108 47 C 5.084743 4.029399 2.436329 2.546027 1.521570 48 H 5.606310 4.610919 3.341257 3.602482 2.141084 49 H 4.831946 4.549605 2.768417 2.637049 2.160346 50 H 5.914797 4.399068 2.708146 2.556118 2.175433 46 47 48 49 50 46 O 0.000000 47 C 2.414994 0.000000 48 H 2.535868 1.092143 0.000000 49 H 3.105655 1.096540 1.783621 0.000000 50 H 3.152597 1.097377 1.785008 1.775800 0.000000 Stoichiometry C16H28N2O4 Framework group C1[X(C16H28N2O4)] Deg. of freedom 144 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.959745 -1.051437 -0.415932 2 6 0 -0.172161 -2.107374 -0.432327 3 6 0 -1.451209 -1.478508 0.156751 4 6 0 -1.763782 -0.147894 -0.487173 5 6 0 -0.837825 0.547036 -1.168225 6 6 0 0.595530 0.112336 -1.362063 7 8 0 1.502619 1.209049 -1.332974 8 6 0 1.569329 2.007265 -0.127342 9 6 0 2.926703 1.781935 0.583592 10 6 0 2.853740 1.766894 2.115678 11 1 0 3.847472 1.598419 2.546693 12 1 0 2.467488 2.709410 2.521882 13 1 0 2.207131 0.955074 2.471118 14 1 0 3.326596 0.824325 0.239540 15 1 0 3.640444 2.550091 0.251607 16 6 0 1.334725 3.458948 -0.570022 17 6 0 1.341037 4.488328 0.564691 18 1 0 0.594070 4.245142 1.331729 19 1 0 2.318623 4.549039 1.056530 20 1 0 1.104622 5.487085 0.178566 21 1 0 2.104887 3.712806 -1.312252 22 1 0 0.372327 3.501405 -1.096339 23 1 0 0.749842 1.710238 0.545375 24 1 0 0.686758 -0.256574 -2.397718 25 1 0 -1.120318 1.492655 -1.625980 26 6 0 -3.135886 0.442692 -0.393569 27 8 0 -3.482364 1.500020 -0.881052 28 8 0 -3.979352 -0.342946 0.315833 29 6 0 -5.334094 0.144557 0.446252 30 6 0 -6.143589 -0.931011 1.146086 31 1 0 -6.156857 -1.856984 0.560345 32 1 0 -5.725911 -1.152692 2.134399 33 1 0 -7.177607 -0.590993 1.277311 34 1 0 -5.315997 1.081575 1.015938 35 1 0 -5.722814 0.373715 -0.552428 36 1 0 -1.330933 -1.353403 1.244576 37 1 0 -2.296906 -2.165869 0.028838 38 1 0 -0.382117 -2.364869 -1.484446 39 7 0 0.267827 -3.332164 0.231178 40 1 0 0.584262 -3.130247 1.178833 41 1 0 -0.507450 -3.988792 0.298425 42 1 0 1.044766 -0.671694 0.607800 43 7 0 2.258642 -1.605942 -0.746321 44 1 0 2.503990 -1.715993 -1.720777 45 6 0 3.094538 -2.116694 0.207274 46 8 0 2.848555 -2.045116 1.408364 47 6 0 4.379088 -2.730877 -0.329277 48 1 0 5.010675 -3.021828 0.512876 49 1 0 4.150681 -3.618424 -0.931350 50 1 0 4.926000 -2.021127 -0.962820 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3274784 0.1740789 0.1292605 Standard basis: 6-31G(d) (6D, 7F) There are 386 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 386 basis functions, 728 primitive gaussians, 386 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1965.7940696475 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 386 RedAO= T NBF= 386 NBsUse= 386 1.00D-06 NBFU= 386 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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) = -1036.97284978 A.U. after 12 cycles Convg = 0.6542D-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 -0.000350717 0.000249976 -0.000069039 2 6 0.000455410 -0.001025470 0.000939095 3 6 0.000423282 0.000325739 0.000827861 4 6 0.001280007 0.000756952 -0.000136273 5 6 0.001604873 -0.000042074 0.000192453 6 6 -0.000082012 -0.000066680 -0.000387465 7 8 -0.001724444 -0.000524920 0.000880701 8 6 0.000766444 0.000112209 0.000396004 9 6 -0.000019857 0.001104981 0.000327444 10 6 0.000772699 -0.000402429 0.000456924 11 1 0.000447821 0.000248185 -0.000037573 12 1 -0.000828209 -0.000265887 0.000242169 13 1 -0.000204090 0.000291751 -0.000479484 14 1 -0.000271654 0.000326092 0.000595960 15 1 -0.000202456 0.000144187 0.000667601 16 6 0.000330921 0.000340676 0.000073244 17 6 0.000445688 -0.000119844 -0.000286554 18 1 -0.000153874 0.000329111 -0.000499250 19 1 0.000417840 0.000277919 0.000175017 20 1 -0.000440449 -0.000341046 0.000299812 21 1 0.000209778 -0.000326472 0.000588188 22 1 -0.000227149 -0.000391184 -0.000362965 23 1 -0.000782510 -0.000330249 -0.000360479 24 1 0.000078582 -0.000295747 -0.000748099 25 1 -0.000392828 -0.000290393 0.000192431 26 6 0.000295797 -0.000765058 0.001076215 27 8 0.000642835 0.001965325 -0.002664809 28 8 -0.001944578 -0.000996945 0.000746682 29 6 0.000664826 0.000715677 -0.000590602 30 6 -0.000024910 -0.000484251 0.000133090 31 1 0.000465353 -0.000231631 -0.000363428 32 1 0.000028880 0.000507331 0.000275611 33 1 -0.000542161 -0.000100280 -0.000299222 34 1 -0.000794992 0.000475458 0.000472369 35 1 0.000033706 -0.001092321 0.000048186 36 1 -0.000432304 0.000411781 0.000120507 37 1 0.000042608 -0.000124133 -0.000692305 38 1 -0.000229553 -0.001159154 0.000087077 39 7 -0.000894649 0.000827322 0.000538291 40 1 -0.000204921 0.000289034 -0.000633134 41 1 0.000368553 -0.000049428 0.000414786 42 1 -0.000273335 -0.000255600 -0.000510101 43 7 0.000539417 -0.000131046 -0.001808742 44 1 -0.000093040 -0.000042428 0.000886261 45 6 0.001580560 -0.000389892 -0.003934691 46 8 -0.000109827 -0.000215837 0.001808903 47 6 -0.000529871 0.000184874 0.000547716 48 1 0.000455384 0.000986100 0.000457398 49 1 -0.000558293 -0.000250688 -0.000412921 50 1 -0.000038581 -0.000159593 0.000809141 ------------------------------------------------------------------- Cartesian Forces: Max 0.003934691 RMS 0.000729947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003650423 RMS 0.000648501 Search for a local minimum. Step number 5 out of a maximum of 277 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 DE= -8.72D-04 DEPred=-1.17D-03 R= 7.47D-01 SS= 1.41D+00 RLast= 2.97D-01 DXNew= 1.4270D+00 8.8978D-01 Trust test= 7.47D-01 RLast= 2.97D-01 DXMaxT set to 8.90D-01 ITU= 1 0 1 1 0 Eigenvalues --- 0.00230 0.00237 0.00260 0.00316 0.00326 Eigenvalues --- 0.00471 0.00529 0.00665 0.00909 0.01088 Eigenvalues --- 0.01204 0.01252 0.01362 0.01381 0.01445 Eigenvalues --- 0.01499 0.01771 0.01944 0.02057 0.02402 Eigenvalues --- 0.02557 0.03063 0.03200 0.03212 0.03262 Eigenvalues --- 0.03746 0.04003 0.04088 0.04327 0.04488 Eigenvalues --- 0.04708 0.04719 0.04802 0.04848 0.05257 Eigenvalues --- 0.05292 0.05309 0.05362 0.05479 0.05502 Eigenvalues --- 0.05513 0.05520 0.05522 0.05639 0.05763 Eigenvalues --- 0.05809 0.06280 0.07186 0.07411 0.07610 Eigenvalues --- 0.07849 0.08542 0.08662 0.09218 0.09366 Eigenvalues --- 0.11272 0.12215 0.12392 0.12470 0.13642 Eigenvalues --- 0.15071 0.15788 0.15852 0.15927 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16015 Eigenvalues --- 0.16110 0.16432 0.16916 0.17424 0.18708 Eigenvalues --- 0.19408 0.19936 0.21636 0.21842 0.21931 Eigenvalues --- 0.21980 0.23010 0.24312 0.24844 0.24985 Eigenvalues --- 0.25000 0.25031 0.26630 0.27187 0.27563 Eigenvalues --- 0.27833 0.28091 0.28111 0.28745 0.28981 Eigenvalues --- 0.29126 0.29900 0.30411 0.30680 0.30753 Eigenvalues --- 0.31665 0.31747 0.31833 0.31869 0.31950 Eigenvalues --- 0.31961 0.31982 0.32006 0.32034 0.32040 Eigenvalues --- 0.32078 0.32107 0.32114 0.32135 0.32160 Eigenvalues --- 0.32180 0.32190 0.32203 0.32214 0.32216 Eigenvalues --- 0.32247 0.32275 0.32412 0.33244 0.34320 Eigenvalues --- 0.38277 0.39364 0.40277 0.41870 0.43643 Eigenvalues --- 0.44108 0.44423 0.44668 0.48356 0.49539 Eigenvalues --- 0.50635 0.54453 0.99501 1.01374 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-2.12887599D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.81757 0.18243 Iteration 1 RMS(Cart)= 0.05720381 RMS(Int)= 0.00066896 Iteration 2 RMS(Cart)= 0.00118077 RMS(Int)= 0.00003106 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00003106 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92541 0.00138 -0.00039 0.00484 0.00445 2.92986 R2 2.91666 -0.00074 0.00018 -0.00251 -0.00233 2.91434 R3 2.06963 0.00018 -0.00030 0.00066 0.00035 2.06998 R4 2.74093 -0.00040 -0.00051 0.00076 0.00026 2.74119 R5 2.91438 0.00045 0.00055 0.00044 0.00099 2.91537 R6 2.08499 -0.00094 -0.00106 0.00071 -0.00035 2.08465 R7 2.76051 -0.00014 0.00025 -0.00032 -0.00007 2.76044 R8 2.85522 0.00083 0.00077 -0.00002 0.00075 2.85597 R9 2.08169 -0.00055 -0.00072 0.00047 -0.00025 2.08144 R10 2.07356 -0.00070 -0.00113 0.00126 0.00013 2.07370 R11 2.53826 -0.00112 -0.00022 -0.00088 -0.00110 2.53716 R12 2.82842 -0.00151 0.00006 0.00291 0.00297 2.83139 R13 2.85408 0.00025 -0.00074 0.00229 0.00155 2.85563 R14 2.05584 -0.00052 -0.00056 -0.00001 -0.00057 2.05528 R15 2.69008 -0.00292 -0.00072 -0.00286 -0.00359 2.68649 R16 2.08470 -0.00035 -0.00052 0.00021 -0.00031 2.08440 R17 2.73531 -0.00107 -0.00050 0.00059 0.00010 2.73540 R18 2.92674 -0.00178 -0.00012 -0.00405 -0.00417 2.92257 R19 2.90206 0.00028 -0.00059 0.00214 0.00155 2.90361 R20 2.08070 -0.00050 -0.00059 0.00015 -0.00044 2.08026 R21 2.89864 0.00022 -0.00014 0.00085 0.00071 2.89935 R22 2.06604 0.00044 -0.00088 0.00277 0.00189 2.06792 R23 2.07844 -0.00062 -0.00081 0.00057 -0.00024 2.07820 R24 2.07152 -0.00038 -0.00096 0.00144 0.00048 2.07200 R25 2.07227 -0.00084 -0.00074 -0.00019 -0.00093 2.07134 R26 2.07310 -0.00052 -0.00077 0.00053 -0.00024 2.07286 R27 2.89519 0.00025 0.00002 0.00049 0.00050 2.89569 R28 2.07741 -0.00069 -0.00091 0.00063 -0.00028 2.07713 R29 2.07442 -0.00058 -0.00098 0.00101 0.00003 2.07445 R30 2.07478 -0.00059 -0.00091 0.00086 -0.00005 2.07473 R31 2.07118 -0.00045 -0.00074 0.00066 -0.00008 2.07110 R32 2.07225 -0.00063 -0.00090 0.00069 -0.00021 2.07204 R33 2.29555 0.00272 0.00039 0.00081 0.00120 2.29676 R34 2.55771 0.00060 0.00019 -0.00049 -0.00031 2.55741 R35 2.73194 -0.00035 -0.00022 0.00133 0.00111 2.73305 R36 2.86709 -0.00011 -0.00009 -0.00065 -0.00073 2.86636 R37 2.07257 -0.00103 -0.00100 -0.00004 -0.00104 2.07153 R38 2.07094 -0.00108 -0.00127 0.00071 -0.00056 2.07038 R39 2.07069 -0.00063 -0.00088 0.00064 -0.00024 2.07045 R40 2.07040 -0.00053 -0.00089 0.00089 0.00000 2.07040 R41 2.07184 -0.00063 -0.00090 0.00073 -0.00017 2.07167 R42 1.92618 -0.00014 -0.00009 0.00008 -0.00001 1.92617 R43 1.92412 0.00042 0.00015 0.00017 0.00032 1.92445 R44 1.91028 -0.00015 -0.00040 0.00061 0.00021 1.91049 R45 2.58343 -0.00035 0.00034 -0.00208 -0.00175 2.58168 R46 2.32079 0.00048 -0.00007 0.00140 0.00132 2.32211 R47 2.87535 0.00008 0.00040 -0.00086 -0.00046 2.87489 R48 2.06385 -0.00114 -0.00106 -0.00009 -0.00115 2.06270 R49 2.07216 -0.00002 -0.00068 0.00148 0.00080 2.07296 R50 2.07374 -0.00077 -0.00102 0.00079 -0.00023 2.07351 A1 1.91270 -0.00029 0.00106 -0.00201 -0.00097 1.91173 A2 1.87881 0.00013 0.00130 -0.00260 -0.00129 1.87753 A3 1.97317 0.00127 -0.00149 0.01028 0.00880 1.98197 A4 1.90697 0.00015 -0.00075 0.00046 -0.00029 1.90668 A5 1.93901 -0.00075 0.00008 -0.00120 -0.00113 1.93788 A6 1.85038 -0.00052 -0.00020 -0.00529 -0.00550 1.84489 A7 1.90098 -0.00054 0.00036 -0.00182 -0.00146 1.89952 A8 1.88433 0.00020 -0.00029 0.00079 0.00050 1.88484 A9 1.92502 0.00033 0.00038 0.00150 0.00190 1.92692 A10 1.87715 -0.00015 0.00023 -0.00272 -0.00249 1.87465 A11 2.00225 0.00079 0.00229 -0.00029 0.00201 2.00426 A12 1.87001 -0.00066 -0.00320 0.00259 -0.00062 1.86939 A13 1.94754 0.00032 0.00065 0.00101 0.00164 1.94918 A14 1.91023 -0.00024 -0.00098 0.00031 -0.00066 1.90957 A15 1.91690 -0.00009 0.00005 0.00024 0.00030 1.91720 A16 1.92136 0.00006 0.00138 -0.00301 -0.00162 1.91974 A17 1.92042 -0.00010 -0.00033 0.00027 -0.00006 1.92036 A18 1.84461 0.00004 -0.00087 0.00118 0.00031 1.84493 A19 2.12835 0.00007 -0.00038 0.00246 0.00206 2.13041 A20 2.10655 0.00006 0.00107 -0.00312 -0.00204 2.10451 A21 2.04826 -0.00013 -0.00068 0.00064 -0.00003 2.04823 A22 2.17780 -0.00035 0.00025 -0.00201 -0.00177 2.17603 A23 2.07607 0.00023 -0.00011 0.00046 0.00036 2.07643 A24 2.02930 0.00011 -0.00015 0.00154 0.00139 2.03070 A25 1.94153 0.00077 0.00081 -0.00239 -0.00161 1.93992 A26 2.00205 -0.00141 -0.00020 -0.00568 -0.00589 1.99617 A27 1.87950 0.00035 0.00028 0.00471 0.00499 1.88449 A28 1.96100 0.00009 -0.00043 -0.00036 -0.00081 1.96019 A29 1.87048 0.00017 0.00090 0.00278 0.00368 1.87416 A30 1.79684 0.00010 -0.00140 0.00233 0.00094 1.79778 A31 2.06149 -0.00345 -0.00010 -0.00804 -0.00814 2.05335 A32 1.92037 -0.00201 0.00094 -0.01309 -0.01216 1.90822 A33 1.84850 0.00078 -0.00021 0.00368 0.00349 1.85199 A34 1.90269 0.00044 -0.00016 0.00068 0.00048 1.90317 A35 1.98640 0.00140 -0.00009 0.00603 0.00594 1.99234 A36 1.90985 -0.00037 -0.00048 -0.00161 -0.00213 1.90772 A37 1.89381 -0.00020 0.00000 0.00449 0.00448 1.89829 A38 2.00229 0.00000 0.00020 0.00020 0.00038 2.00267 A39 1.87921 -0.00032 -0.00040 -0.00380 -0.00421 1.87500 A40 1.90559 -0.00015 -0.00041 0.00078 0.00037 1.90596 A41 1.89983 0.00009 0.00109 -0.00350 -0.00241 1.89742 A42 1.91686 0.00031 -0.00072 0.00592 0.00520 1.92206 A43 1.85395 0.00005 0.00027 0.00016 0.00044 1.85439 A44 1.92955 0.00003 0.00006 -0.00051 -0.00045 1.92910 A45 1.95877 0.00052 -0.00002 0.00269 0.00267 1.96144 A46 1.93790 -0.00039 -0.00005 -0.00167 -0.00171 1.93619 A47 1.88152 -0.00033 0.00020 -0.00227 -0.00207 1.87945 A48 1.86836 0.00015 0.00027 -0.00058 -0.00031 1.86805 A49 1.88431 0.00001 -0.00045 0.00222 0.00177 1.88609 A50 2.00535 0.00113 -0.00069 0.00647 0.00577 2.01112 A51 1.88167 -0.00047 -0.00018 -0.00180 -0.00198 1.87968 A52 1.88462 -0.00031 -0.00029 -0.00008 -0.00037 1.88425 A53 1.91986 -0.00023 0.00001 -0.00014 -0.00013 1.91973 A54 1.90999 -0.00035 0.00131 -0.00433 -0.00302 1.90698 A55 1.85622 0.00016 -0.00014 -0.00057 -0.00071 1.85550 A56 1.94529 0.00013 0.00000 0.00083 0.00083 1.94612 A57 1.95331 0.00039 0.00040 0.00088 0.00128 1.95459 A58 1.92865 -0.00016 -0.00020 -0.00057 -0.00077 1.92788 A59 1.88135 -0.00016 -0.00039 0.00098 0.00058 1.88193 A60 1.87659 -0.00007 0.00004 -0.00103 -0.00099 1.87560 A61 1.87534 -0.00016 0.00015 -0.00121 -0.00106 1.87428 A62 2.18931 -0.00093 0.00008 -0.00101 -0.00093 2.18838 A63 1.95523 -0.00272 -0.00262 -0.00249 -0.00512 1.95011 A64 2.13865 0.00365 0.00254 0.00349 0.00604 2.14468 A65 2.02142 0.00032 -0.00006 0.00009 0.00003 2.02145 A66 1.87815 -0.00039 0.00038 -0.00271 -0.00232 1.87583 A67 1.89599 0.00011 0.00030 -0.00087 -0.00057 1.89542 A68 1.89726 0.00021 0.00030 -0.00035 -0.00006 1.89721 A69 1.95506 0.00010 -0.00021 0.00131 0.00109 1.95615 A70 1.95988 0.00008 0.00061 -0.00047 0.00014 1.96001 A71 1.87607 -0.00010 -0.00135 0.00301 0.00166 1.87773 A72 1.93795 -0.00011 -0.00004 -0.00053 -0.00057 1.93738 A73 1.93492 0.00037 0.00009 0.00147 0.00156 1.93648 A74 1.91618 -0.00005 -0.00038 0.00053 0.00015 1.91632 A75 1.89213 -0.00013 0.00003 -0.00042 -0.00040 1.89173 A76 1.89087 0.00002 0.00020 -0.00075 -0.00055 1.89032 A77 1.89055 -0.00011 0.00012 -0.00035 -0.00024 1.89031 A78 1.92805 -0.00035 0.00086 -0.00441 -0.00355 1.92449 A79 1.91916 -0.00023 -0.00104 0.00193 0.00089 1.92005 A80 1.87835 0.00033 0.00119 -0.00138 -0.00019 1.87816 A81 2.06980 -0.00005 0.00000 -0.00070 -0.00082 2.06898 A82 2.13117 -0.00036 -0.00070 -0.00092 -0.00174 2.12943 A83 2.07525 0.00037 0.00102 -0.00195 -0.00105 2.07420 A84 2.13880 -0.00022 -0.00074 0.00014 -0.00035 2.13845 A85 2.00538 -0.00041 -0.00104 0.00168 0.00089 2.00627 A86 2.13826 0.00068 0.00120 -0.00124 0.00021 2.13847 A87 1.90058 -0.00051 -0.00113 0.00014 -0.00099 1.89959 A88 1.92248 0.00110 0.00216 -0.00106 0.00111 1.92359 A89 1.94256 -0.00009 -0.00081 0.00229 0.00148 1.94404 A90 1.90521 -0.00036 0.00001 -0.00178 -0.00177 1.90344 A91 1.90632 0.00026 0.00035 0.00023 0.00058 1.90690 A92 1.88633 -0.00041 -0.00057 0.00011 -0.00046 1.88586 D1 -1.13312 0.00037 0.00297 -0.00542 -0.00244 -1.13556 D2 0.90026 0.00001 0.00328 -0.00918 -0.00589 0.89437 D3 2.93815 -0.00048 -0.00051 -0.00480 -0.00529 2.93286 D4 0.93908 0.00047 0.00343 -0.00750 -0.00407 0.93501 D5 2.97247 0.00011 0.00374 -0.01126 -0.00753 2.96494 D6 -1.27283 -0.00038 -0.00005 -0.00687 -0.00693 -1.27976 D7 2.97678 0.00065 0.00315 -0.00977 -0.00663 2.97016 D8 -1.27302 0.00029 0.00346 -0.01353 -0.01008 -1.28310 D9 0.76487 -0.00020 -0.00033 -0.00915 -0.00948 0.75539 D10 0.79055 0.00039 -0.00199 0.01405 0.01206 0.80261 D11 3.04045 -0.00003 -0.00204 0.00644 0.00441 3.04486 D12 -1.25420 -0.00046 -0.00369 0.00920 0.00551 -1.24870 D13 -1.26415 0.00030 -0.00373 0.01809 0.01435 -1.24980 D14 0.98575 -0.00011 -0.00379 0.01048 0.00670 0.99245 D15 2.97428 -0.00054 -0.00544 0.01324 0.00780 2.98208 D16 2.98355 0.00128 -0.00308 0.02497 0.02189 3.00544 D17 -1.04973 0.00086 -0.00313 0.01736 0.01424 -1.03549 D18 0.93880 0.00043 -0.00478 0.02012 0.01533 0.95413 D19 1.45368 -0.00052 0.00289 -0.02711 -0.02421 1.42947 D20 -1.55987 -0.00016 -0.00027 0.00564 0.00537 -1.55450 D21 -0.70520 -0.00051 0.00255 -0.03122 -0.02866 -0.73386 D22 2.56444 -0.00015 -0.00062 0.00153 0.00091 2.56535 D23 -2.77509 0.00001 0.00353 -0.02798 -0.02446 -2.79955 D24 0.49455 0.00038 0.00036 0.00477 0.00512 0.49967 D25 0.87446 -0.00026 -0.00111 -0.00759 -0.00870 0.86577 D26 -1.25656 -0.00038 -0.00262 -0.00466 -0.00728 -1.26384 D27 3.00891 -0.00024 -0.00106 -0.00640 -0.00745 3.00146 D28 -1.16351 -0.00013 -0.00109 -0.00608 -0.00718 -1.17069 D29 2.98865 -0.00025 -0.00260 -0.00315 -0.00576 2.98289 D30 0.97094 -0.00011 -0.00104 -0.00489 -0.00593 0.96501 D31 3.04140 0.00032 0.00137 -0.00725 -0.00588 3.03552 D32 0.91037 0.00020 -0.00013 -0.00433 -0.00447 0.90591 D33 -1.10734 0.00034 0.00143 -0.00606 -0.00463 -1.11197 D34 0.97478 -0.00028 0.00512 -0.03386 -0.02873 0.94605 D35 3.04548 -0.00024 0.00647 -0.03707 -0.03060 3.01487 D36 -1.17936 -0.00041 0.00259 -0.03241 -0.02981 -1.20917 D37 0.89134 -0.00037 0.00394 -0.03563 -0.03168 0.85966 D38 3.02156 -0.00024 0.00316 -0.03062 -0.02746 2.99409 D39 -1.19093 -0.00020 0.00451 -0.03384 -0.02934 -1.22026 D40 -0.31957 -0.00008 -0.00114 0.01009 0.00895 -0.31062 D41 2.81484 0.00003 -0.00035 0.00722 0.00688 2.82172 D42 1.80503 -0.00013 -0.00098 0.00907 0.00809 1.81313 D43 -1.34374 -0.00002 -0.00019 0.00621 0.00602 -1.33772 D44 -2.45200 -0.00011 -0.00142 0.00891 0.00749 -2.44451 D45 0.68242 0.00000 -0.00063 0.00604 0.00541 0.68783 D46 -0.01164 0.00008 0.00167 -0.00164 0.00004 -0.01161 D47 3.12458 0.00022 0.00055 -0.00239 -0.00183 3.12275 D48 3.13690 -0.00002 0.00091 0.00115 0.00205 3.13896 D49 -0.01006 0.00011 -0.00022 0.00040 0.00019 -0.00987 D50 -3.13649 -0.00004 -0.00114 0.00477 0.00363 -3.13286 D51 0.00872 0.00004 -0.00130 0.00698 0.00568 0.01441 D52 -0.00175 0.00006 -0.00039 0.00204 0.00166 -0.00010 D53 -3.13973 0.00014 -0.00054 0.00425 0.00371 -3.13602 D54 -0.23278 -0.00045 0.00015 -0.01133 -0.01117 -0.24396 D55 -2.50435 0.00076 0.00010 -0.00112 -0.00101 -2.50537 D56 1.81745 0.00050 0.00148 -0.00531 -0.00383 1.81362 D57 2.91405 -0.00058 0.00125 -0.01060 -0.00935 2.90470 D58 0.64248 0.00063 0.00120 -0.00039 0.00081 0.64329 D59 -1.31890 0.00037 0.00257 -0.00458 -0.00201 -1.32091 D60 -1.18347 0.00048 -0.00690 0.05308 0.04618 -1.13730 D61 1.05668 0.00039 -0.00634 0.04433 0.03799 1.09468 D62 3.06328 0.00068 -0.00626 0.04872 0.04246 3.10574 D63 1.93395 -0.00086 -0.00398 0.01154 0.00757 1.94152 D64 -2.19515 0.00016 -0.00367 0.01354 0.00986 -2.18529 D65 -0.16053 0.00055 -0.00386 0.02105 0.01719 -0.14334 D66 -2.49493 0.00064 0.00266 0.00037 0.00301 -2.49193 D67 -0.37724 0.00053 0.00389 -0.00677 -0.00290 -0.38014 D68 1.62842 0.00034 0.00379 -0.00819 -0.00443 1.62399 D69 1.71700 0.00013 0.00232 0.00091 0.00323 1.72024 D70 -2.44850 0.00003 0.00355 -0.00623 -0.00267 -2.45116 D71 -0.44284 -0.00016 0.00345 -0.00765 -0.00420 -0.44703 D72 -0.40480 -0.00029 0.00274 -0.00783 -0.00508 -0.40987 D73 1.71289 -0.00039 0.00397 -0.01497 -0.01098 1.70191 D74 -2.56463 -0.00058 0.00387 -0.01640 -0.01251 -2.57714 D75 3.12532 0.00065 -0.00430 0.02366 0.01936 -3.13851 D76 -1.01048 0.00077 -0.00491 0.02654 0.02163 -0.98885 D77 0.98848 0.00056 -0.00531 0.02493 0.01962 1.00810 D78 -1.04596 -0.00048 -0.00333 0.01348 0.01015 -1.03581 D79 1.10143 -0.00036 -0.00394 0.01636 0.01242 1.11385 D80 3.10038 -0.00057 -0.00434 0.01476 0.01041 3.11080 D81 1.08472 -0.00017 -0.00401 0.01875 0.01475 1.09947 D82 -3.05108 -0.00005 -0.00461 0.02163 0.01702 -3.03406 D83 -1.05212 -0.00026 -0.00502 0.02002 0.01501 -1.03711 D84 3.13672 -0.00003 -0.00465 0.04119 0.03654 -3.10992 D85 -1.04511 -0.00009 -0.00436 0.03975 0.03539 -1.00972 D86 1.06565 0.00001 -0.00499 0.04330 0.03831 1.10395 D87 1.03036 0.00030 -0.00507 0.04854 0.04347 1.07382 D88 3.13170 0.00025 -0.00478 0.04710 0.04232 -3.10916 D89 -1.04072 0.00035 -0.00541 0.05065 0.04524 -0.99549 D90 -0.99264 0.00002 -0.00561 0.04704 0.04143 -0.95121 D91 1.10871 -0.00004 -0.00533 0.04561 0.04028 1.14899 D92 -3.06372 0.00006 -0.00595 0.04915 0.04320 -3.02052 D93 -0.99335 -0.00012 0.00080 -0.00493 -0.00413 -0.99748 D94 1.11502 0.00003 0.00057 -0.00247 -0.00190 1.11312 D95 -3.07892 -0.00001 0.00089 -0.00380 -0.00291 -3.08183 D96 -3.12016 -0.00014 0.00153 -0.00709 -0.00557 -3.12573 D97 -1.01179 0.00002 0.00130 -0.00463 -0.00334 -1.01513 D98 1.07746 -0.00003 0.00162 -0.00597 -0.00435 1.07311 D99 1.12976 0.00000 0.00093 -0.00380 -0.00288 1.12688 D100 -3.04505 0.00016 0.00070 -0.00134 -0.00065 -3.04570 D101 -0.95581 0.00011 0.00102 -0.00268 -0.00166 -0.95747 D102 -3.13111 -0.00014 0.00115 -0.00682 -0.00568 -3.13679 D103 0.01398 -0.00006 0.00100 -0.00467 -0.00367 0.01031 D104 3.04501 0.00026 -0.00231 0.02085 0.01854 3.06355 D105 -1.11809 0.00021 -0.00217 0.02033 0.01816 -1.09993 D106 0.91838 0.00027 -0.00345 0.02324 0.01979 0.93816 D107 -1.06575 -0.00005 -0.00280 0.01379 0.01100 -1.05475 D108 1.03872 -0.00004 -0.00273 0.01389 0.01116 1.04988 D109 3.12692 0.00003 -0.00277 0.01472 0.01195 3.13887 D110 3.13464 0.00001 -0.00328 0.01582 0.01254 -3.13600 D111 -1.04408 0.00002 -0.00321 0.01592 0.01271 -1.03137 D112 1.04412 0.00009 -0.00325 0.01675 0.01350 1.05762 D113 1.02148 0.00000 -0.00181 0.01131 0.00950 1.03098 D114 3.12595 0.00001 -0.00174 0.01141 0.00967 3.13561 D115 -1.06904 0.00008 -0.00178 0.01224 0.01045 -1.05859 D116 -0.10194 0.00044 0.01005 0.00683 0.01693 -0.08501 D117 3.08046 -0.00080 -0.01430 -0.00880 -0.02314 3.05732 D118 -3.11511 0.00083 0.00694 0.03959 0.04657 -3.06853 D119 0.06730 -0.00040 -0.01741 0.02396 0.00650 0.07380 D120 3.05105 0.00053 0.01593 -0.01791 -0.00202 3.04903 D121 -1.14336 0.00043 0.01654 -0.02064 -0.00413 -1.14748 D122 0.94857 0.00059 0.01673 -0.01972 -0.00302 0.94555 D123 -0.04974 -0.00069 -0.00854 -0.03357 -0.04208 -0.09182 D124 2.03903 -0.00078 -0.00792 -0.03630 -0.04418 1.99485 D125 -2.15223 -0.00062 -0.00773 -0.03538 -0.04308 -2.19530 Item Value Threshold Converged? Maximum Force 0.003650 0.000450 NO RMS Force 0.000649 0.000300 NO Maximum Displacement 0.349975 0.001800 NO RMS Displacement 0.057486 0.001200 NO Predicted change in Energy=-3.120173D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.117255 0.080626 0.017697 2 6 0 0.023810 0.195899 1.560993 3 6 0 1.447732 0.137995 2.151892 4 6 0 2.381943 1.098248 1.452435 5 6 0 2.097282 1.620032 0.248564 6 6 0 0.850215 1.313932 -0.548085 7 8 0 1.103379 1.255854 -1.945787 8 6 0 2.008970 0.232131 -2.422435 9 6 0 1.215242 -0.812921 -3.240790 10 6 0 1.685531 -2.262102 -3.059975 11 1 0 1.099170 -2.938481 -3.693148 12 1 0 2.741926 -2.393739 -3.321040 13 1 0 1.547679 -2.592421 -2.023106 14 1 0 0.167364 -0.742900 -2.933321 15 1 0 1.242897 -0.536077 -4.304752 16 6 0 3.096342 0.964311 -3.223955 17 6 0 4.175523 0.063915 -3.834454 18 1 0 4.680248 -0.536791 -3.066475 19 1 0 3.762033 -0.624181 -4.580590 20 1 0 4.941062 0.668597 -4.335022 21 1 0 2.596866 1.541487 -4.014881 22 1 0 3.570425 1.698174 -2.559313 23 1 0 2.478602 -0.262591 -1.558421 24 1 0 0.177313 2.182791 -0.453600 25 1 0 2.797607 2.320225 -0.201057 26 6 0 3.669787 1.513603 2.095760 27 8 0 4.478854 2.284320 1.617658 28 8 0 3.844863 0.916795 3.297694 29 6 0 5.060904 1.261127 4.000808 30 6 0 5.011041 0.582481 5.356415 31 1 0 4.146662 0.925486 5.935737 32 1 0 4.944378 -0.505668 5.247578 33 1 0 5.920039 0.816867 5.922646 34 1 0 5.916918 0.926165 3.403558 35 1 0 5.121804 2.351867 4.083918 36 1 0 1.835508 -0.889870 2.072408 37 1 0 1.414778 0.360844 3.225873 38 1 0 -0.394304 1.187404 1.803959 39 7 0 -0.901539 -0.802341 2.091157 40 1 0 -0.635789 -1.733821 1.773881 41 1 0 -0.868411 -0.802433 3.108991 42 1 0 0.696201 -0.820388 -0.212218 43 7 0 -1.168199 -0.103025 -0.628865 44 1 0 -1.741947 0.710930 -0.803176 45 6 0 -1.701038 -1.342827 -0.841891 46 8 0 -1.091632 -2.377540 -0.581198 47 6 0 -3.105298 -1.345916 -1.427110 48 1 0 -3.394637 -2.375891 -1.643632 49 1 0 -3.815893 -0.917517 -0.709573 50 1 0 -3.155502 -0.754318 -2.349854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550413 0.000000 3 C 2.515601 1.542747 0.000000 4 C 2.867549 2.527214 1.511317 0.000000 5 C 2.518646 2.837236 2.498201 1.342608 0.000000 6 C 1.542200 2.526094 3.004951 2.528792 1.511133 7 O 2.491761 3.819225 4.261357 3.634209 2.436318 8 C 3.091243 4.450827 4.609589 3.987967 3.011362 9 C 3.552710 5.049193 5.480813 5.200011 4.344289 10 C 4.173719 5.491487 5.742871 5.669108 5.117317 11 H 4.883599 6.211822 6.614430 6.664661 6.108466 12 H 4.915135 6.158622 6.167463 5.925337 5.409990 13 H 3.654610 4.789850 4.989565 5.137744 4.817397 14 H 3.064183 4.593562 5.317397 5.246812 4.408222 15 H 4.508987 6.035638 6.494966 6.092097 5.109938 16 C 4.490453 5.738174 5.683348 4.732539 3.672394 17 C 5.595435 6.809184 6.578956 5.677848 4.838556 18 H 5.542042 6.605506 6.175423 5.326923 4.723673 19 H 5.909773 7.236428 7.159834 6.424080 5.579303 20 H 6.523878 7.691931 7.386809 6.342582 5.477369 21 H 4.954218 6.286620 6.428016 5.489462 4.293334 22 H 4.602372 5.640233 5.397725 4.226880 3.171818 23 H 2.859704 3.995868 3.871638 3.305522 2.637209 24 H 2.155185 2.833705 3.547357 3.109597 2.120380 25 H 3.499706 3.912995 3.481474 2.097627 1.087605 26 C 4.358010 3.913498 2.613997 1.498309 2.428217 27 O 5.141953 4.920582 3.752308 2.414767 2.826231 28 O 5.035138 4.258669 2.768687 2.361788 3.584101 29 C 6.457431 5.697343 4.211286 3.701023 4.794915 30 C 7.259677 6.279104 4.812869 4.734895 5.971319 31 H 7.209237 6.055459 4.714006 4.821211 6.084923 32 H 7.141184 6.188303 4.714245 4.851983 6.133083 33 H 8.311605 7.360376 5.889057 5.707897 6.888669 34 H 6.768684 6.217479 4.707601 4.041354 5.002505 35 H 6.836534 6.083000 4.704547 4.000388 4.938953 36 H 2.848875 2.173174 1.101450 2.153038 3.113606 37 H 3.471956 2.175735 1.097352 2.150408 3.303897 38 H 2.162725 1.103147 2.148351 2.799833 2.968909 39 N 2.473219 1.460763 2.531204 3.847267 4.272701 40 H 2.635047 2.050417 2.826242 4.150982 4.587439 41 H 3.362652 2.046711 2.676745 4.113584 4.779719 42 H 1.095385 2.151564 2.659382 3.048600 2.851491 43 N 1.450573 2.511119 3.825414 4.287001 3.795020 44 H 2.127850 2.995405 4.385742 4.716382 4.083173 45 C 2.464000 3.334161 4.590241 5.281430 4.939115 46 O 2.804045 3.529275 4.499563 5.318128 5.180566 47 C 3.808850 4.593177 5.978405 6.661496 6.218647 48 H 4.596507 5.345045 6.646364 7.417827 7.050460 49 H 4.122483 4.597661 6.083407 6.866641 6.505599 50 H 4.124726 5.128904 6.500130 6.967976 6.323057 6 7 8 9 10 6 C 0.000000 7 O 1.421631 0.000000 8 C 2.454830 1.447514 0.000000 9 C 3.450712 2.443231 1.546559 0.000000 10 C 4.449198 3.735817 2.594661 1.534272 0.000000 11 H 5.294942 4.543758 3.534859 2.176259 1.096456 12 H 5.001467 4.230329 2.870524 2.199133 1.096108 13 H 4.233407 3.874610 2.889697 2.181717 1.096910 14 H 3.222762 2.417926 2.145507 1.094298 2.151475 15 H 4.205862 2.965670 2.172586 1.099738 2.173605 16 C 3.511069 2.385501 1.536523 2.587929 3.525197 17 C 4.839466 3.798138 2.591534 3.143969 3.494314 18 H 4.943341 4.154938 2.853377 3.480359 3.456164 19 H 5.338171 4.188694 2.909319 2.883892 3.050724 20 H 5.611807 4.558632 3.527840 4.156197 4.562151 21 H 3.888605 2.567731 2.143810 2.837488 4.026123 22 H 3.404736 2.580383 2.146197 3.509544 4.414439 23 H 2.481501 2.084938 1.100829 2.174697 2.623294 24 H 1.103014 1.985808 3.322100 4.221376 5.368890 25 H 2.219323 2.654690 3.149065 4.643325 5.514331 26 C 3.870372 4.794475 4.981423 6.317933 6.691399 27 O 4.335795 5.014948 5.160829 6.621826 7.095974 28 O 4.890363 5.926617 6.046415 7.256624 7.428866 29 C 6.198800 7.143110 7.185484 8.457632 8.582595 30 C 7.260208 8.309356 8.345398 9.500904 9.486110 31 H 7.284051 8.455124 8.655027 9.788970 9.855999 32 H 7.325492 8.342705 8.245609 9.276489 9.095085 33 H 8.235324 9.236079 9.234650 10.428801 10.397047 34 H 6.437183 7.203773 7.049534 8.323313 8.357448 35 H 6.385862 7.328460 7.517688 8.884169 9.172343 36 H 3.562938 4.613679 4.636009 5.349834 5.314778 37 H 3.933175 5.257763 5.680933 6.575353 6.816526 38 H 2.664009 4.038358 4.954863 5.660515 6.315272 39 N 3.809574 4.955077 5.469342 5.736771 5.946259 40 H 4.109565 5.079251 5.335614 5.424140 5.388299 41 H 4.561456 5.803041 6.320310 6.682922 6.834427 42 H 2.166067 2.735295 2.777807 3.072736 3.341711 43 N 2.467445 2.956502 3.663826 3.606508 4.326163 44 H 2.673571 3.114223 4.113468 4.124203 5.067511 45 C 3.695074 3.979508 4.329291 3.813163 4.151363 46 O 4.171190 4.458893 4.451322 3.852678 3.724285 47 C 4.847015 4.975057 5.443954 4.715992 5.143703 48 H 5.730077 5.789043 6.050395 5.122966 5.275139 49 H 5.174747 5.518243 6.179370 5.632968 6.131718 50 H 4.854873 4.726746 5.258338 4.461010 5.119892 11 12 13 14 15 11 H 0.000000 12 H 1.770270 0.000000 13 H 1.763507 1.774918 0.000000 14 H 2.503233 3.082850 2.480824 0.000000 15 H 2.483196 2.581799 3.086641 1.755098 0.000000 16 C 4.409152 3.378096 4.060880 3.402638 2.618119 17 C 4.300964 2.891169 4.152429 4.186684 3.030094 18 H 4.357172 2.696321 3.889374 4.519550 3.653589 19 H 3.637909 2.399671 3.913830 3.955911 2.535724 20 H 5.308780 3.904134 5.243496 5.171583 3.889548 21 H 4.734630 3.998558 4.707139 3.505806 2.496704 22 H 5.375058 4.243865 4.773702 4.204705 3.668218 23 H 3.690566 2.778121 2.551599 2.731825 3.023921 24 H 6.129593 5.978635 5.209981 3.835203 4.833124 25 H 6.537077 5.653216 5.386676 4.875057 5.236020 26 C 7.742130 6.743143 6.190948 6.530730 7.145456 27 O 8.179521 7.020818 6.754965 6.961638 7.314437 28 O 8.442384 7.482228 6.775143 7.423216 8.165675 29 C 9.619199 8.505595 7.967441 8.720379 9.316086 30 C 10.468739 9.450132 8.748269 9.692139 10.430160 31 H 10.813550 9.933703 9.081495 9.862987 10.744098 32 H 10.031988 9.046370 8.291860 9.476458 10.244457 33 H 11.393283 10.288543 9.688950 10.674938 11.327215 34 H 9.407944 8.143866 7.805087 8.717751 9.132506 35 H 10.229961 9.111421 8.632270 9.130482 9.682764 36 H 6.162843 5.672080 4.444632 5.278411 6.414400 37 H 7.671896 7.225726 6.024219 6.380436 7.585797 38 H 7.033603 6.994722 5.718811 5.146199 6.554934 39 N 6.482601 6.715599 5.111772 5.137263 6.751086 40 H 5.860861 6.148387 4.463388 4.876959 6.474089 41 H 7.396159 7.544010 5.948106 6.130735 7.713116 42 H 4.094578 4.040445 2.672906 2.773099 4.138665 43 N 4.750853 5.271077 3.939161 2.739286 4.417359 44 H 5.453630 6.006973 4.818920 3.208833 4.767111 45 C 4.303132 5.195241 3.675719 2.867912 4.616168 46 O 3.846882 4.712023 3.015167 3.128834 4.765067 47 C 5.034753 6.234976 4.853779 3.652755 5.276690 48 H 4.971049 6.361716 4.961590 4.125266 5.654485 49 H 6.094577 7.211379 5.770492 4.565292 6.217891 50 H 4.967620 6.197626 5.060168 3.373723 4.818212 16 17 18 19 20 16 C 0.000000 17 C 1.532336 0.000000 18 H 2.187891 1.097901 0.000000 19 H 2.192466 1.095979 1.772935 0.000000 20 H 2.173685 1.096476 1.769236 1.766830 0.000000 21 H 1.099169 2.169777 3.091795 2.523442 2.521841 22 H 1.097752 2.159382 2.546368 3.084738 2.468160 23 H 2.158911 2.857704 2.682659 3.303249 3.826269 24 H 4.204794 5.648495 5.873642 6.145027 6.328627 25 H 3.326509 4.493458 4.462903 5.364696 4.940844 26 C 5.378655 6.125749 5.645691 7.010869 6.609473 27 O 5.205284 5.894720 5.471776 6.884148 6.185353 28 O 6.564636 7.190568 6.581294 8.028003 7.715025 29 C 7.492984 7.975496 7.302322 8.881545 8.357721 30 C 8.799694 9.243326 8.503368 10.087623 9.692072 31 H 9.219796 9.808148 9.135797 10.636848 10.304637 32 H 8.794484 9.132298 8.318306 9.899741 9.654280 33 H 9.573679 9.940386 9.174627 10.819038 10.305345 34 H 7.202849 7.494314 6.747661 8.413901 7.804118 35 H 7.709268 8.296432 7.724470 9.261724 8.587468 36 H 5.751448 6.424670 5.884329 6.931412 7.288926 37 H 6.692691 7.586705 7.145816 8.211014 8.348444 38 H 6.124892 7.344198 7.241896 7.830673 8.149992 39 N 6.881464 7.851104 7.604475 8.142043 8.808827 40 H 6.796108 7.604866 7.288496 7.807140 8.613453 41 H 7.677686 8.625732 8.306297 8.977887 9.556528 42 H 4.244572 5.099830 4.909159 5.340459 6.101920 43 N 5.104901 6.233701 6.350939 6.339947 7.187077 44 H 5.416033 6.680099 6.922710 6.807729 7.558990 45 C 5.831978 6.743020 6.805827 6.658789 7.769510 46 O 5.974216 6.654870 6.548249 6.528972 7.730688 47 C 6.857561 7.797004 7.997307 7.591151 8.789660 48 H 7.469082 8.249829 8.403008 7.931718 9.273423 49 H 7.592259 8.636598 8.825212 8.514446 9.609573 50 H 6.542423 7.524458 7.871458 7.269485 8.456946 21 22 23 24 25 21 H 0.000000 22 H 1.758138 0.000000 23 H 3.050063 2.457328 0.000000 24 H 4.352957 4.022697 3.535032 0.000000 25 H 3.897690 2.558431 2.935156 2.636021 0.000000 26 C 6.204182 4.659790 4.234009 4.375435 2.585867 27 O 5.984912 4.314614 4.535994 4.775319 2.477015 28 O 7.444562 5.915268 5.180683 5.396839 3.912495 29 C 8.390552 6.741492 6.316251 6.673880 4.888749 30 C 9.724666 8.122739 7.412311 7.725425 6.229329 31 H 10.089407 8.549559 7.768935 7.626282 6.436263 32 H 9.772145 8.227527 7.242980 7.902921 6.502455 33 H 10.503476 8.845395 8.305124 8.689141 7.036292 34 H 8.150743 6.454289 6.152755 7.028502 4.966563 35 H 8.521888 6.853218 6.757062 6.713095 4.874823 36 H 6.598958 5.582181 3.740316 4.309474 4.049566 37 H 7.431001 6.316932 4.940633 4.288278 4.182731 38 H 6.552203 5.917609 4.654210 2.532610 3.935945 39 N 7.417282 6.919387 5.003610 4.068258 5.356151 40 H 7.395097 6.946034 4.792513 4.578499 5.667793 41 H 8.261457 7.621415 5.768766 4.764153 5.843552 42 H 4.863253 4.484771 2.302249 3.057220 3.778821 43 N 5.324025 5.424528 3.766788 2.658209 4.667203 44 H 5.461700 5.681546 4.396723 2.443795 4.853857 45 C 6.071170 6.323412 4.376039 4.013595 5.836645 46 O 6.383884 6.500704 4.263161 4.735306 6.110621 47 C 6.895529 7.423856 5.689532 4.916811 7.056067 48 H 7.541007 8.120873 6.242455 5.912409 7.904329 49 H 7.622024 8.051154 6.385150 5.061929 7.381054 50 H 6.413484 7.162171 5.710629 4.830118 7.036309 26 27 28 29 30 26 C 0.000000 27 O 1.215391 0.000000 28 O 1.353320 2.257120 0.000000 29 C 2.372374 2.658028 1.446268 0.000000 30 C 3.646617 4.142195 2.389575 1.516811 0.000000 31 H 3.913912 4.539007 2.655264 2.166205 1.095635 32 H 3.954237 4.601855 2.652241 2.165544 1.095609 33 H 4.493788 4.771096 3.347643 2.151498 1.096281 34 H 2.665523 2.664968 2.074779 1.096205 2.179996 35 H 2.600732 2.549586 2.075610 1.095596 2.182256 36 H 3.023542 4.155665 2.966963 4.329976 4.799639 37 H 2.773278 3.959125 2.493902 3.834745 4.185862 38 H 4.087590 4.998559 4.502778 5.881401 6.496432 39 N 5.124514 6.220957 5.190327 6.592071 6.894798 40 H 5.402532 6.506107 5.424390 6.810376 7.077181 41 H 5.194796 6.351800 5.020588 6.341167 6.444910 42 H 4.429051 5.224568 5.025073 6.413495 7.183005 43 N 5.783008 6.529585 6.448929 7.880134 8.629977 44 H 6.191525 6.858160 6.933394 8.346242 9.141111 45 C 6.755349 7.576056 7.280045 8.715283 9.336905 46 O 6.706580 7.589349 7.089952 8.490487 9.014410 47 C 8.154094 8.942515 8.703354 10.146222 10.752203 48 H 8.889168 9.713158 9.363164 10.797397 11.331728 49 H 8.355576 9.190788 8.837990 10.282593 10.814850 50 H 8.455266 9.124574 9.148361 10.578386 11.307786 31 32 33 34 35 31 H 0.000000 32 H 1.777109 0.000000 33 H 1.776748 1.776719 0.000000 34 H 3.089617 2.529108 2.521460 0.000000 35 H 2.532725 3.090484 2.524743 1.768536 0.000000 36 H 4.854097 4.460313 5.866914 4.661314 5.035352 37 H 3.889135 4.158871 5.270476 4.540971 4.294468 38 H 6.144962 6.574689 7.547967 6.516017 6.081252 39 N 6.576512 6.650245 7.989748 7.155521 7.085251 40 H 6.874939 6.686792 8.166831 7.257364 7.428256 41 H 6.010587 6.200818 7.524749 7.008246 6.839793 42 H 7.262995 6.924986 8.222265 6.586362 6.935845 43 N 8.508794 8.488716 9.695959 8.216967 8.234134 44 H 8.951798 9.099378 10.195780 8.740775 8.584139 45 C 9.234558 9.052293 10.416527 9.011404 9.190512 46 O 8.990003 8.597206 10.083043 8.712779 9.096009 47 C 10.581196 10.490699 11.838634 10.483228 10.570252 48 H 11.190045 10.978419 12.417949 11.094267 11.299836 49 H 10.533712 10.601869 11.907258 10.725886 10.655931 50 H 11.171139 11.108143 12.380158 10.873572 10.934148 36 37 38 39 40 36 H 0.000000 37 H 1.752649 0.000000 38 H 3.059279 2.444958 0.000000 39 N 2.738511 2.829471 2.073369 0.000000 40 H 2.628436 3.271196 2.931344 1.019285 0.000000 41 H 2.897124 2.565118 2.426384 1.018373 1.644420 42 H 2.553891 3.705689 3.047196 2.803327 2.559911 43 N 4.115611 4.663255 2.860552 2.821112 2.952311 44 H 4.861041 5.130371 2.973268 3.372453 3.720432 45 C 4.604939 5.399769 3.887177 3.087733 2.851297 46 O 4.221722 5.317389 4.345580 3.107873 2.483660 47 C 6.071751 6.707784 4.920062 4.186912 4.061439 48 H 6.585714 7.371043 5.795253 4.758177 4.438794 49 H 6.299089 6.669473 4.738756 4.043614 4.116669 50 H 6.669704 7.295188 5.352444 4.980485 4.930879 41 42 43 44 45 41 H 0.000000 42 H 3.671344 0.000000 43 N 3.814526 2.040636 0.000000 44 H 4.284668 2.939172 1.010986 0.000000 45 C 4.073666 2.533019 1.366164 2.054528 0.000000 46 O 4.018493 2.399420 2.276302 3.163989 1.228808 47 C 5.086772 4.025362 2.436047 2.545316 1.521327 48 H 5.607585 4.604725 3.339565 3.600863 2.139694 49 H 4.825176 4.540462 2.771317 2.638532 2.161252 50 H 5.918791 4.405618 2.708386 2.556814 2.176181 46 47 48 49 50 46 O 0.000000 47 C 2.415505 0.000000 48 H 2.536258 1.091534 0.000000 49 H 3.093501 1.096965 1.782351 0.000000 50 H 3.165842 1.097253 1.784778 1.775745 0.000000 Stoichiometry C16H28N2O4 Framework group C1[X(C16H28N2O4)] Deg. of freedom 144 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.942871 -1.032897 -0.431016 2 6 0 -0.186875 -2.094592 -0.447047 3 6 0 -1.468739 -1.466730 0.138342 4 6 0 -1.778765 -0.132484 -0.500211 5 6 0 -0.854921 0.563015 -1.182405 6 6 0 0.576992 0.123846 -1.383098 7 8 0 1.485712 1.216759 -1.354730 8 6 0 1.585916 1.975295 -0.125959 9 6 0 2.969752 1.726214 0.518092 10 6 0 2.960421 1.648907 2.050386 11 1 0 3.977134 1.503447 2.434249 12 1 0 2.557189 2.557777 2.511702 13 1 0 2.361557 0.797456 2.396228 14 1 0 3.350556 0.780224 0.121129 15 1 0 3.670236 2.504862 0.182751 16 6 0 1.324361 3.440678 -0.506933 17 6 0 1.385399 4.438364 0.654510 18 1 0 0.677216 4.173219 1.450477 19 1 0 2.385854 4.489981 1.099026 20 1 0 1.128471 5.446353 0.307807 21 1 0 2.053173 3.719912 -1.280906 22 1 0 0.335456 3.496030 -0.980285 23 1 0 0.797177 1.643240 0.566467 24 1 0 0.666116 -0.246264 -2.418336 25 1 0 -1.137635 1.509899 -1.636682 26 6 0 -3.151429 0.459759 -0.400339 27 8 0 -3.498158 1.518552 -0.886044 28 8 0 -3.986745 -0.329123 0.314776 29 6 0 -5.340869 0.157167 0.461603 30 6 0 -6.132647 -0.912529 1.189310 31 1 0 -6.142397 -1.848997 0.620672 32 1 0 -5.704312 -1.112757 2.177640 33 1 0 -7.168757 -0.580566 1.323881 34 1 0 -5.314956 1.101065 1.018424 35 1 0 -5.747240 0.370729 -0.533175 36 1 0 -1.352713 -1.345362 1.226919 37 1 0 -2.314452 -2.153039 0.004423 38 1 0 -0.396583 -2.353193 -1.498752 39 7 0 0.255062 -3.318591 0.216539 40 1 0 0.595034 -3.108792 1.154274 41 1 0 -0.525562 -3.965948 0.309486 42 1 0 1.020555 -0.648010 0.591576 43 7 0 2.251169 -1.573620 -0.747464 44 1 0 2.497027 -1.706057 -1.719117 45 6 0 3.080572 -2.073367 0.216250 46 8 0 2.810963 -2.017527 1.413815 47 6 0 4.363567 -2.703305 -0.304846 48 1 0 4.989929 -2.981541 0.544684 49 1 0 4.133923 -3.602182 -0.890181 50 1 0 4.916571 -2.009347 -0.950272 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3337584 0.1734202 0.1298502 Standard basis: 6-31G(d) (6D, 7F) There are 386 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 386 basis functions, 728 primitive gaussians, 386 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1969.5355550818 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 386 RedAO= T NBF= 386 NBsUse= 386 1.00D-06 NBFU= 386 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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) = -1036.97314437 A.U. after 11 cycles Convg = 0.9030D-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 -0.000256254 -0.000126272 0.001100273 2 6 0.000067969 -0.000276351 0.000011232 3 6 0.000382478 -0.000086303 0.000259689 4 6 0.001766352 0.001169715 0.000701842 5 6 0.000713543 0.000203779 0.000056993 6 6 0.000336754 -0.000096630 -0.000111424 7 8 -0.000311627 0.000206693 0.000528416 8 6 0.000178317 0.000243695 0.000042546 9 6 -0.000154819 -0.000071400 -0.000322503 10 6 0.000468280 -0.000543378 0.000230858 11 1 0.000394849 0.000245241 0.000166672 12 1 -0.000357226 0.000069730 -0.000078483 13 1 -0.000163965 0.000363519 -0.000623472 14 1 0.000549033 0.000319092 -0.000200867 15 1 0.000079422 -0.000115403 0.000506433 16 6 0.000128103 0.000472470 0.000398958 17 6 0.000208909 -0.000448487 -0.000142889 18 1 -0.000224986 0.000277251 -0.000454816 19 1 0.000212647 0.000085550 0.000285623 20 1 -0.000435150 -0.000189836 0.000289064 21 1 0.000147076 -0.000425888 0.000430931 22 1 -0.000434648 -0.000243534 -0.000288562 23 1 -0.000131073 0.000069300 -0.000519889 24 1 0.000081577 -0.000344643 -0.000394476 25 1 -0.000339232 -0.000225222 -0.000005811 26 6 -0.000701602 -0.000979291 -0.000326181 27 8 0.000153122 0.000910120 -0.001153292 28 8 -0.000710567 -0.000221599 0.000477015 29 6 0.000009124 0.000328673 -0.000591968 30 6 0.000222855 -0.000434337 0.000470159 31 1 0.000418664 -0.000137619 -0.000314998 32 1 -0.000023716 0.000537592 0.000153196 33 1 -0.000447872 -0.000137628 -0.000265565 34 1 -0.000500531 0.000475948 0.000400550 35 1 0.000088225 -0.000861857 -0.000006144 36 1 -0.000423555 0.000299107 0.000217739 37 1 -0.000032870 -0.000135759 -0.000761248 38 1 -0.000260504 -0.000887251 -0.000065560 39 7 -0.000613030 0.000342653 0.000078794 40 1 -0.000272429 0.000073636 -0.000429366 41 1 0.000288470 0.000119750 0.000288816 42 1 -0.000250300 0.000145380 -0.000023723 43 7 0.000499843 0.000585947 -0.001295300 44 1 0.000030480 -0.000055949 0.000424947 45 6 -0.000814857 -0.000955536 0.001606133 46 8 0.000285486 0.000020193 -0.000482950 47 6 0.000006137 0.000294379 -0.000893183 48 1 0.000277149 0.000603435 0.000242960 49 1 0.000089029 -0.000328035 -0.000291604 50 1 -0.000223081 -0.000134638 0.000674435 ------------------------------------------------------------------- Cartesian Forces: Max 0.001766352 RMS 0.000466121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001916228 RMS 0.000368087 Search for a local minimum. Step number 6 out of a maximum of 277 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -2.95D-04 DEPred=-3.12D-04 R= 9.44D-01 SS= 1.41D+00 RLast= 2.13D-01 DXNew= 1.4964D+00 6.4032D-01 Trust test= 9.44D-01 RLast= 2.13D-01 DXMaxT set to 8.90D-01 ITU= 1 1 0 1 1 0 Eigenvalues --- 0.00211 0.00232 0.00242 0.00317 0.00325 Eigenvalues --- 0.00461 0.00502 0.00680 0.00774 0.01088 Eigenvalues --- 0.01206 0.01271 0.01372 0.01410 0.01498 Eigenvalues --- 0.01767 0.01772 0.01951 0.02052 0.02401 Eigenvalues --- 0.02555 0.03070 0.03191 0.03233 0.03302 Eigenvalues --- 0.03871 0.04016 0.04067 0.04381 0.04511 Eigenvalues --- 0.04713 0.04718 0.04827 0.04868 0.05271 Eigenvalues --- 0.05276 0.05306 0.05350 0.05485 0.05497 Eigenvalues --- 0.05513 0.05525 0.05526 0.05634 0.05771 Eigenvalues --- 0.05804 0.06294 0.07172 0.07410 0.07632 Eigenvalues --- 0.07933 0.08577 0.08724 0.09261 0.09493 Eigenvalues --- 0.11251 0.12187 0.12430 0.12480 0.13630 Eigenvalues --- 0.15081 0.15799 0.15873 0.15902 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16009 0.16043 Eigenvalues --- 0.16072 0.16428 0.16714 0.17542 0.18900 Eigenvalues --- 0.19622 0.21049 0.21636 0.21927 0.21983 Eigenvalues --- 0.22546 0.23025 0.24404 0.24898 0.25000 Eigenvalues --- 0.25009 0.25285 0.26442 0.27093 0.27614 Eigenvalues --- 0.27842 0.27975 0.28158 0.28746 0.29047 Eigenvalues --- 0.29128 0.30369 0.30535 0.30684 0.31118 Eigenvalues --- 0.31675 0.31748 0.31849 0.31866 0.31960 Eigenvalues --- 0.31981 0.31996 0.32019 0.32038 0.32061 Eigenvalues --- 0.32098 0.32108 0.32118 0.32131 0.32168 Eigenvalues --- 0.32182 0.32191 0.32204 0.32207 0.32231 Eigenvalues --- 0.32270 0.32337 0.32566 0.33294 0.34890 Eigenvalues --- 0.38277 0.39374 0.40237 0.41872 0.44049 Eigenvalues --- 0.44290 0.44551 0.44630 0.47556 0.49354 Eigenvalues --- 0.50629 0.53967 0.99279 1.00955 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-8.36721206D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.91680 0.08629 -0.00309 Iteration 1 RMS(Cart)= 0.05052989 RMS(Int)= 0.00071509 Iteration 2 RMS(Cart)= 0.00116998 RMS(Int)= 0.00002339 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00002338 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92986 -0.00040 -0.00036 0.00278 0.00242 2.93228 R2 2.91434 0.00057 0.00019 -0.00001 0.00018 2.91452 R3 2.06998 -0.00025 -0.00002 -0.00011 -0.00014 2.06984 R4 2.74119 -0.00013 -0.00001 0.00005 0.00004 2.74123 R5 2.91537 0.00037 -0.00009 0.00060 0.00051 2.91588 R6 2.08465 -0.00071 0.00005 -0.00160 -0.00155 2.08310 R7 2.76044 -0.00002 0.00000 -0.00068 -0.00068 2.75977 R8 2.85597 0.00065 -0.00008 0.00095 0.00087 2.85685 R9 2.08144 -0.00045 0.00003 -0.00092 -0.00089 2.08055 R10 2.07370 -0.00077 0.00001 -0.00134 -0.00133 2.07236 R11 2.53716 -0.00058 0.00010 -0.00183 -0.00174 2.53542 R12 2.83139 -0.00192 -0.00025 -0.00275 -0.00300 2.82839 R13 2.85563 -0.00013 -0.00012 0.00135 0.00123 2.85686 R14 2.05528 -0.00036 0.00006 -0.00077 -0.00072 2.05456 R15 2.68649 -0.00024 0.00031 -0.00302 -0.00271 2.68379 R16 2.08440 -0.00036 0.00003 -0.00085 -0.00082 2.08358 R17 2.73540 0.00035 0.00000 0.00065 0.00065 2.73605 R18 2.92257 -0.00042 0.00035 -0.00433 -0.00398 2.91859 R19 2.90361 -0.00079 -0.00012 -0.00106 -0.00118 2.90243 R20 2.08026 -0.00049 0.00005 -0.00120 -0.00116 2.07911 R21 2.89935 -0.00005 -0.00006 0.00035 0.00029 2.89964 R22 2.06792 -0.00056 -0.00014 0.00046 0.00032 2.06825 R23 2.07820 -0.00052 0.00003 -0.00109 -0.00105 2.07715 R24 2.07200 -0.00046 -0.00002 -0.00033 -0.00035 2.07165 R25 2.07134 -0.00034 0.00009 -0.00105 -0.00096 2.07038 R26 2.07286 -0.00067 0.00003 -0.00147 -0.00144 2.07142 R27 2.89569 0.00002 -0.00004 0.00038 0.00033 2.89603 R28 2.07713 -0.00060 0.00004 -0.00127 -0.00123 2.07590 R29 2.07445 -0.00053 0.00001 -0.00086 -0.00084 2.07361 R30 2.07473 -0.00057 0.00002 -0.00101 -0.00099 2.07374 R31 2.07110 -0.00032 0.00002 -0.00044 -0.00042 2.07068 R32 2.07204 -0.00054 0.00003 -0.00106 -0.00103 2.07101 R33 2.29676 0.00113 -0.00011 0.00120 0.00109 2.29785 R34 2.55741 0.00035 0.00002 0.00043 0.00045 2.55786 R35 2.73305 -0.00032 -0.00009 0.00035 0.00027 2.73332 R36 2.86636 0.00010 0.00006 0.00003 0.00009 2.86645 R37 2.07153 -0.00075 0.00010 -0.00218 -0.00207 2.06946 R38 2.07038 -0.00085 0.00007 -0.00201 -0.00194 2.06843 R39 2.07045 -0.00054 0.00003 -0.00107 -0.00104 2.06941 R40 2.07040 -0.00055 0.00002 -0.00095 -0.00093 2.06947 R41 2.07167 -0.00054 0.00003 -0.00099 -0.00096 2.07071 R42 1.92617 -0.00001 0.00000 0.00003 0.00003 1.92620 R43 1.92445 0.00030 -0.00003 0.00077 0.00074 1.92518 R44 1.91049 -0.00013 -0.00001 0.00019 0.00018 1.91067 R45 2.58168 0.00046 0.00014 -0.00041 -0.00027 2.58140 R46 2.32211 0.00002 -0.00011 0.00079 0.00068 2.32279 R47 2.87489 -0.00003 0.00003 -0.00082 -0.00079 2.87410 R48 2.06270 -0.00069 0.00011 -0.00192 -0.00181 2.06089 R49 2.07296 -0.00037 -0.00006 -0.00004 -0.00010 2.07287 R50 2.07351 -0.00063 0.00004 -0.00132 -0.00128 2.07222 A1 1.91173 0.00011 0.00006 0.00031 0.00037 1.91211 A2 1.87753 0.00000 0.00009 0.00040 0.00049 1.87801 A3 1.98197 -0.00029 -0.00071 0.00337 0.00266 1.98463 A4 1.90668 -0.00003 0.00004 0.00103 0.00106 1.90774 A5 1.93788 0.00012 0.00009 -0.00178 -0.00169 1.93619 A6 1.84489 0.00009 0.00046 -0.00341 -0.00295 1.84194 A7 1.89952 -0.00055 0.00012 -0.00027 -0.00016 1.89936 A8 1.88484 0.00023 -0.00004 0.00056 0.00052 1.88536 A9 1.92692 0.00010 -0.00016 0.00247 0.00230 1.92921 A10 1.87465 0.00010 0.00020 -0.00193 -0.00172 1.87293 A11 2.00426 0.00064 -0.00021 0.00406 0.00385 2.00811 A12 1.86939 -0.00053 0.00011 -0.00525 -0.00514 1.86425 A13 1.94918 0.00038 -0.00015 0.00053 0.00038 1.94956 A14 1.90957 -0.00027 0.00007 -0.00045 -0.00038 1.90918 A15 1.91720 -0.00015 -0.00003 -0.00111 -0.00114 1.91607 A16 1.91974 0.00018 0.00011 0.00186 0.00197 1.92171 A17 1.92036 -0.00018 0.00001 -0.00082 -0.00081 1.91955 A18 1.84493 0.00003 -0.00001 -0.00003 -0.00004 1.84489 A19 2.13041 -0.00014 -0.00017 0.00111 0.00095 2.13136 A20 2.10451 0.00031 0.00015 -0.00034 -0.00019 2.10432 A21 2.04823 -0.00017 0.00001 -0.00074 -0.00073 2.04750 A22 2.17603 -0.00012 0.00014 -0.00101 -0.00088 2.17515 A23 2.07643 0.00025 -0.00003 0.00131 0.00127 2.07770 A24 2.03070 -0.00013 -0.00011 -0.00025 -0.00037 2.03033 A25 1.93992 0.00024 0.00012 0.00198 0.00209 1.94202 A26 1.99617 0.00137 0.00049 0.00194 0.00244 1.99861 A27 1.88449 -0.00049 -0.00042 0.00038 -0.00005 1.88444 A28 1.96019 -0.00131 0.00007 -0.00707 -0.00700 1.95319 A29 1.87416 0.00033 -0.00032 0.00487 0.00454 1.87870 A30 1.79778 -0.00020 -0.00005 -0.00175 -0.00180 1.79598 A31 2.05335 0.00026 0.00068 -0.00595 -0.00527 2.04809 A32 1.90822 0.00090 0.00100 -0.00352 -0.00252 1.90569 A33 1.85199 -0.00014 -0.00029 0.00228 0.00199 1.85398 A34 1.90317 -0.00018 -0.00004 0.00138 0.00135 1.90451 A35 1.99234 -0.00089 -0.00049 -0.00003 -0.00052 1.99182 A36 1.90772 0.00018 0.00019 -0.00066 -0.00047 1.90725 A37 1.89829 0.00014 -0.00037 0.00071 0.00034 1.89863 A38 2.00267 -0.00019 -0.00004 -0.00103 -0.00107 2.00161 A39 1.87500 -0.00009 0.00036 -0.00232 -0.00196 1.87304 A40 1.90596 0.00000 -0.00002 -0.00167 -0.00169 1.90427 A41 1.89742 0.00037 0.00018 0.00238 0.00256 1.89998 A42 1.92206 -0.00003 -0.00042 0.00239 0.00197 1.92403 A43 1.85439 -0.00004 -0.00004 0.00027 0.00022 1.85461 A44 1.92910 0.00014 0.00004 0.00006 0.00010 1.92920 A45 1.96144 -0.00004 -0.00022 0.00158 0.00136 1.96279 A46 1.93619 -0.00032 0.00014 -0.00264 -0.00249 1.93369 A47 1.87945 -0.00011 0.00017 -0.00243 -0.00226 1.87719 A48 1.86805 0.00008 0.00002 0.00011 0.00013 1.86817 A49 1.88609 0.00025 -0.00014 0.00333 0.00319 1.88927 A50 2.01112 -0.00031 -0.00047 0.00271 0.00224 2.01336 A51 1.87968 -0.00003 0.00017 -0.00309 -0.00292 1.87676 A52 1.88425 0.00004 0.00004 0.00061 0.00064 1.88489 A53 1.91973 0.00012 0.00001 -0.00033 -0.00031 1.91941 A54 1.90698 0.00024 0.00023 -0.00001 0.00022 1.90720 A55 1.85550 -0.00005 0.00006 -0.00009 -0.00003 1.85547 A56 1.94612 0.00010 -0.00007 0.00096 0.00089 1.94702 A57 1.95459 0.00019 -0.00011 0.00180 0.00168 1.95627 A58 1.92788 -0.00022 0.00007 -0.00169 -0.00162 1.92626 A59 1.88193 -0.00015 -0.00004 -0.00011 -0.00016 1.88178 A60 1.87560 0.00003 0.00008 -0.00076 -0.00068 1.87493 A61 1.87428 0.00004 0.00009 -0.00031 -0.00022 1.87406 A62 2.18838 -0.00057 0.00008 -0.00434 -0.00426 2.18412 A63 1.95011 -0.00102 0.00047 -0.00503 -0.00456 1.94555 A64 2.14468 0.00159 -0.00055 0.00935 0.00881 2.15349 A65 2.02145 0.00009 0.00000 0.00086 0.00086 2.02231 A66 1.87583 0.00009 0.00019 -0.00076 -0.00057 1.87526 A67 1.89542 -0.00001 0.00004 -0.00043 -0.00039 1.89504 A68 1.89721 0.00005 0.00000 0.00079 0.00079 1.89800 A69 1.95615 -0.00001 -0.00009 0.00055 0.00046 1.95661 A70 1.96001 -0.00001 -0.00002 -0.00027 -0.00029 1.95972 A71 1.87773 -0.00010 -0.00012 0.00013 0.00002 1.87774 A72 1.93738 -0.00011 0.00005 -0.00114 -0.00109 1.93628 A73 1.93648 0.00016 -0.00013 0.00196 0.00182 1.93830 A74 1.91632 0.00002 -0.00001 0.00057 0.00057 1.91689 A75 1.89173 -0.00004 0.00003 -0.00061 -0.00058 1.89116 A76 1.89032 0.00002 0.00004 -0.00063 -0.00058 1.88974 A77 1.89031 -0.00005 0.00002 -0.00020 -0.00018 1.89013 A78 1.92449 0.00006 0.00028 -0.00198 -0.00170 1.92280 A79 1.92005 -0.00041 -0.00006 -0.00103 -0.00109 1.91896 A80 1.87816 0.00026 0.00000 0.00159 0.00159 1.87974 A81 2.06898 -0.00022 0.00007 -0.00284 -0.00299 2.06599 A82 2.12943 0.00008 0.00016 -0.00127 -0.00133 2.12810 A83 2.07420 0.00010 0.00007 -0.00156 -0.00171 2.07249 A84 2.13845 0.00011 0.00004 0.00059 0.00060 2.13905 A85 2.00627 -0.00041 -0.00006 -0.00047 -0.00056 2.00571 A86 2.13847 0.00030 -0.00004 -0.00012 -0.00018 2.13828 A87 1.89959 -0.00028 0.00010 -0.00159 -0.00149 1.89810 A88 1.92359 0.00018 -0.00013 0.00035 0.00022 1.92381 A89 1.94404 0.00033 -0.00011 0.00325 0.00314 1.94718 A90 1.90344 -0.00011 0.00015 -0.00260 -0.00245 1.90099 A91 1.90690 0.00010 -0.00005 0.00144 0.00138 1.90828 A92 1.88586 -0.00023 0.00005 -0.00094 -0.00090 1.88497 D1 -1.13556 0.00015 0.00015 0.00246 0.00261 -1.13295 D2 0.89437 0.00010 0.00043 0.00034 0.00078 0.89515 D3 2.93286 -0.00034 0.00045 -0.00428 -0.00383 2.92903 D4 0.93501 0.00018 0.00028 0.00410 0.00438 0.93939 D5 2.96494 0.00013 0.00056 0.00198 0.00254 2.96748 D6 -1.27976 -0.00031 0.00058 -0.00264 -0.00206 -1.28182 D7 2.97016 0.00013 0.00050 0.00209 0.00259 2.97274 D8 -1.28310 0.00008 0.00078 -0.00003 0.00075 -1.28235 D9 0.75539 -0.00037 0.00079 -0.00465 -0.00385 0.75153 D10 0.80261 0.00012 -0.00097 -0.00411 -0.00508 0.79754 D11 3.04486 -0.00032 -0.00033 -0.01054 -0.01087 3.03399 D12 -1.24870 -0.00012 -0.00040 -0.01136 -0.01176 -1.26045 D13 -1.24980 0.00007 -0.00113 -0.00537 -0.00650 -1.25630 D14 0.99245 -0.00037 -0.00049 -0.01180 -0.01230 0.98016 D15 2.98208 -0.00017 -0.00056 -0.01263 -0.01318 2.96890 D16 3.00544 -0.00009 -0.00177 -0.00081 -0.00258 3.00286 D17 -1.03549 -0.00054 -0.00113 -0.00724 -0.00837 -1.04387 D18 0.95413 -0.00033 -0.00119 -0.00807 -0.00926 0.94487 D19 1.42947 -0.00019 0.00197 -0.03429 -0.03231 1.39716 D20 -1.55450 0.00014 -0.00044 0.00782 0.00737 -1.54714 D21 -0.73386 -0.00021 0.00234 -0.03585 -0.03349 -0.76735 D22 2.56535 0.00012 -0.00007 0.00626 0.00618 2.57153 D23 -2.79955 -0.00029 0.00198 -0.03414 -0.03215 -2.83170 D24 0.49967 0.00003 -0.00043 0.00797 0.00752 0.50719 D25 0.86577 0.00009 0.00074 -0.00128 -0.00053 0.86523 D26 -1.26384 -0.00019 0.00065 -0.00366 -0.00301 -1.26685 D27 3.00146 0.00001 0.00064 -0.00274 -0.00210 2.99936 D28 -1.17069 0.00005 0.00062 -0.00075 -0.00014 -1.17083 D29 2.98289 -0.00024 0.00052 -0.00314 -0.00261 2.98027 D30 0.96501 -0.00003 0.00051 -0.00222 -0.00171 0.96330 D31 3.03552 0.00025 0.00047 0.00473 0.00520 3.04071 D32 0.90591 -0.00003 0.00037 0.00234 0.00272 0.90862 D33 -1.11197 0.00017 0.00036 0.00326 0.00363 -1.10835 D34 0.94605 -0.00031 0.00230 -0.03518 -0.03287 0.91318 D35 3.01487 -0.00021 0.00244 -0.03507 -0.03263 2.98224 D36 -1.20917 -0.00013 0.00244 -0.03985 -0.03742 -1.24659 D37 0.85966 -0.00003 0.00257 -0.03974 -0.03718 0.82248 D38 2.99409 -0.00028 0.00223 -0.03621 -0.03398 2.96011 D39 -1.22026 -0.00018 0.00236 -0.03611 -0.03375 -1.25401 D40 -0.31062 -0.00005 -0.00073 0.00318 0.00245 -0.30817 D41 2.82172 -0.00002 -0.00057 0.00645 0.00589 2.82761 D42 1.81313 -0.00002 -0.00066 0.00424 0.00359 1.81671 D43 -1.33772 0.00002 -0.00050 0.00751 0.00702 -1.33070 D44 -2.44451 0.00001 -0.00060 0.00481 0.00421 -2.44030 D45 0.68783 0.00005 -0.00044 0.00808 0.00764 0.69547 D46 -0.01161 -0.00025 -0.00003 -0.00684 -0.00687 -0.01848 D47 3.12275 -0.00018 0.00014 0.00243 0.00258 3.12533 D48 3.13896 -0.00028 -0.00019 -0.01002 -0.01020 3.12875 D49 -0.00987 -0.00022 -0.00001 -0.00075 -0.00075 -0.01063 D50 -3.13286 0.00004 -0.00028 0.00233 0.00205 -3.13081 D51 0.01441 0.00004 -0.00045 0.00448 0.00403 0.01844 D52 -0.00010 0.00007 -0.00013 0.00546 0.00533 0.00523 D53 -3.13602 0.00008 -0.00030 0.00762 0.00731 -3.12870 D54 -0.24396 0.00033 0.00093 0.00672 0.00765 -0.23631 D55 -2.50537 -0.00065 0.00008 0.00832 0.00840 -2.49697 D56 1.81362 0.00007 0.00029 0.01122 0.01152 1.82514 D57 2.90470 0.00027 0.00076 -0.00234 -0.00158 2.90312 D58 0.64329 -0.00071 -0.00009 -0.00073 -0.00082 0.64247 D59 -1.32091 0.00000 0.00012 0.00216 0.00230 -1.31861 D60 -1.13730 -0.00066 -0.00372 -0.00102 -0.00474 -1.14204 D61 1.09468 -0.00031 -0.00305 -0.00287 -0.00593 1.08875 D62 3.10574 -0.00061 -0.00343 -0.00133 -0.00475 3.10099 D63 1.94152 0.00101 -0.00056 0.04721 0.04665 1.98817 D64 -2.18529 0.00038 -0.00076 0.04653 0.04577 -2.13951 D65 -0.14334 0.00037 -0.00136 0.04928 0.04791 -0.09543 D66 -2.49193 -0.00036 -0.00030 -0.01223 -0.01252 -2.50445 D67 -0.38014 -0.00007 0.00018 -0.01155 -0.01137 -0.39151 D68 1.62399 -0.00017 0.00030 -0.01331 -0.01300 1.61099 D69 1.72024 -0.00024 -0.00031 -0.01263 -0.01294 1.70729 D70 -2.45116 0.00005 0.00016 -0.01195 -0.01179 -2.46295 D71 -0.44703 -0.00005 0.00029 -0.01371 -0.01342 -0.46045 D72 -0.40987 0.00007 0.00038 -0.01305 -0.01267 -0.42255 D73 1.70191 0.00035 0.00085 -0.01236 -0.01152 1.69039 D74 -2.57714 0.00025 0.00098 -0.01412 -0.01315 -2.59029 D75 -3.13851 -0.00020 -0.00154 0.00392 0.00238 -3.13613 D76 -0.98885 -0.00028 -0.00172 0.00297 0.00126 -0.98759 D77 1.00810 -0.00033 -0.00154 0.00162 0.00007 1.00817 D78 -1.03581 0.00029 -0.00079 0.00108 0.00029 -1.03552 D79 1.11385 0.00021 -0.00097 0.00013 -0.00084 1.11301 D80 3.11080 0.00016 -0.00079 -0.00123 -0.00202 3.10878 D81 1.09947 0.00002 -0.00116 0.00074 -0.00042 1.09905 D82 -3.03406 -0.00007 -0.00134 -0.00021 -0.00155 -3.03560 D83 -1.03711 -0.00011 -0.00116 -0.00156 -0.00273 -1.03984 D84 -3.10992 0.00012 -0.00296 0.04427 0.04130 -3.06862 D85 -1.00972 0.00006 -0.00287 0.04227 0.03940 -0.97032 D86 1.10395 0.00014 -0.00310 0.04577 0.04266 1.14662 D87 1.07382 0.00009 -0.00353 0.04619 0.04266 1.11648 D88 -3.10916 0.00003 -0.00344 0.04420 0.04076 -3.06841 D89 -0.99549 0.00011 -0.00367 0.04769 0.04402 -0.95146 D90 -0.95121 -0.00005 -0.00335 0.04318 0.03982 -0.91139 D91 1.14899 -0.00011 -0.00326 0.04118 0.03792 1.18691 D92 -3.02052 -0.00004 -0.00349 0.04468 0.04118 -2.97933 D93 -0.99748 -0.00010 0.00033 -0.01118 -0.01085 -1.00833 D94 1.11312 -0.00009 0.00015 -0.00939 -0.00924 1.10389 D95 -3.08183 -0.00006 0.00023 -0.00973 -0.00951 -3.09134 D96 -3.12573 0.00007 0.00044 -0.00879 -0.00836 -3.13409 D97 -1.01513 0.00008 0.00026 -0.00700 -0.00674 -1.02187 D98 1.07311 0.00011 0.00033 -0.00735 -0.00702 1.06609 D99 1.12688 -0.00008 0.00022 -0.00849 -0.00827 1.11862 D100 -3.04570 -0.00007 0.00004 -0.00670 -0.00665 -3.05235 D101 -0.95747 -0.00004 0.00012 -0.00705 -0.00692 -0.96439 D102 -3.13679 -0.00010 0.00045 -0.00883 -0.00838 3.13802 D103 0.01031 -0.00009 0.00029 -0.00668 -0.00639 0.00392 D104 3.06355 0.00021 -0.00150 0.02576 0.02426 3.08781 D105 -1.09993 0.00024 -0.00147 0.02573 0.02425 -1.07568 D106 0.93816 0.00014 -0.00159 0.02608 0.02449 0.96266 D107 -1.05475 -0.00005 -0.00087 0.00428 0.00341 -1.05134 D108 1.04988 -0.00006 -0.00088 0.00405 0.00317 1.05305 D109 3.13887 -0.00001 -0.00095 0.00541 0.00446 -3.13985 D110 -3.13600 -0.00009 -0.00099 0.00497 0.00398 -3.13202 D111 -1.03137 -0.00011 -0.00100 0.00475 0.00374 -1.02762 D112 1.05762 -0.00005 -0.00107 0.00611 0.00504 1.06266 D113 1.03098 0.00007 -0.00076 0.00460 0.00384 1.03482 D114 3.13561 0.00005 -0.00077 0.00438 0.00360 3.13921 D115 -1.05859 0.00010 -0.00084 0.00573 0.00489 -1.05369 D116 -0.08501 -0.00060 -0.00158 -0.02721 -0.02879 -0.11381 D117 3.05732 -0.00017 0.00217 -0.01418 -0.01201 3.04531 D118 -3.06853 -0.00024 -0.00399 0.01513 0.01113 -3.05740 D119 0.07380 0.00018 -0.00025 0.02816 0.02791 0.10171 D120 3.04903 -0.00023 -0.00010 -0.04292 -0.04303 3.00601 D121 -1.14748 -0.00042 0.00006 -0.04687 -0.04681 -1.19429 D122 0.94555 -0.00037 -0.00003 -0.04571 -0.04574 0.89981 D123 -0.09182 0.00020 0.00365 -0.02990 -0.02625 -0.11807 D124 1.99485 0.00000 0.00381 -0.03384 -0.03004 1.96481 D125 -2.19530 0.00005 0.00371 -0.03269 -0.02897 -2.22427 Item Value Threshold Converged? Maximum Force 0.001916 0.000450 NO RMS Force 0.000368 0.000300 NO Maximum Displacement 0.241890 0.001800 NO RMS Displacement 0.050675 0.001200 NO Predicted change in Energy=-1.760649D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.096096 0.081913 0.017936 2 6 0 0.009997 0.207570 1.562136 3 6 0 1.437420 0.158469 2.146046 4 6 0 2.365618 1.116611 1.434788 5 6 0 2.073473 1.631268 0.230667 6 6 0 0.825305 1.311812 -0.560231 7 8 0 1.085114 1.241127 -1.954672 8 6 0 2.004062 0.218684 -2.409019 9 6 0 1.236496 -0.806321 -3.272464 10 6 0 1.701170 -2.259291 -3.106887 11 1 0 1.164604 -2.916149 -3.801468 12 1 0 2.773013 -2.380397 -3.298790 13 1 0 1.490652 -2.622140 -2.094186 14 1 0 0.179758 -0.739086 -2.995615 15 1 0 1.297923 -0.505391 -4.327863 16 6 0 3.127443 0.952671 -3.156190 17 6 0 4.224246 0.054589 -3.738484 18 1 0 4.702738 -0.553550 -2.960381 19 1 0 3.835991 -0.625971 -4.504500 20 1 0 5.006376 0.662713 -4.207019 21 1 0 2.661532 1.543126 -3.956833 22 1 0 3.579627 1.674369 -2.464263 23 1 0 2.434921 -0.292655 -1.535311 24 1 0 0.147826 2.177959 -0.479626 25 1 0 2.770309 2.327997 -0.228732 26 6 0 3.657514 1.533870 2.064924 27 8 0 4.458768 2.305417 1.573716 28 8 0 3.839926 0.934424 3.264723 29 6 0 5.065286 1.267980 3.957060 30 6 0 5.037314 0.559385 5.297945 31 1 0 4.178493 0.884467 5.894569 32 1 0 4.975873 -0.526262 5.168051 33 1 0 5.950994 0.787649 5.858130 34 1 0 5.912291 0.949540 3.340262 35 1 0 5.124233 2.355754 4.063602 36 1 0 1.826540 -0.868948 2.074237 37 1 0 1.408356 0.390662 3.217436 38 1 0 -0.408114 1.199196 1.800849 39 7 0 -0.915107 -0.783004 2.105947 40 1 0 -0.671613 -1.713606 1.768803 41 1 0 -0.852521 -0.795700 3.122707 42 1 0 0.672979 -0.821023 -0.209262 43 7 0 -1.190623 -0.107203 -0.624570 44 1 0 -1.775848 0.703291 -0.775898 45 6 0 -1.725007 -1.349075 -0.820018 46 8 0 -1.105685 -2.381915 -0.573974 47 6 0 -3.135941 -1.357457 -1.387783 48 1 0 -3.409461 -2.384514 -1.632118 49 1 0 -3.844972 -0.967116 -0.647425 50 1 0 -3.211422 -0.737393 -2.289058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551694 0.000000 3 C 2.516717 1.543016 0.000000 4 C 2.868588 2.528147 1.511780 0.000000 5 C 2.521066 2.838602 2.498476 1.341689 0.000000 6 C 1.542295 2.527552 3.004800 2.527996 1.511784 7 O 2.492612 3.819955 4.255838 3.625415 2.429973 8 C 3.090170 4.443702 4.590570 3.963817 2.994687 9 C 3.593912 5.089757 5.507399 5.208723 4.349056 10 C 4.221614 5.544839 5.788647 5.697808 5.139487 11 H 4.971714 6.313397 6.700794 6.717437 6.145173 12 H 4.922350 6.161204 6.154340 5.899305 5.388866 13 H 3.703749 4.854718 5.070916 5.215120 4.882223 14 H 3.124505 4.658119 5.368799 5.277316 4.428728 15 H 4.547008 6.071174 6.509352 6.081036 5.093818 16 C 4.474636 5.704055 5.621445 4.656643 3.611391 17 C 5.581492 6.773467 6.511903 5.598671 4.781829 18 H 5.522258 6.561576 6.102858 5.250626 4.676457 19 H 5.911035 7.220601 7.113245 6.361896 5.533841 20 H 6.503724 7.645529 7.304324 6.245767 5.406762 21 H 4.951303 6.266847 6.376587 5.416554 4.229508 22 H 4.564233 5.577244 5.304899 4.121590 3.087556 23 H 2.832487 3.965433 3.840691 3.288209 2.636437 24 H 2.154913 2.840813 3.554651 3.116093 2.124029 25 H 3.501021 3.914427 3.481812 2.097266 1.087225 26 C 4.356838 3.913598 2.612878 1.496720 2.425525 27 O 5.137833 4.918604 3.750399 2.411190 2.819201 28 O 5.028386 4.253878 2.761445 2.356998 3.579308 29 C 6.451070 5.693512 4.203832 3.697699 4.792592 30 C 7.247214 6.273274 4.801504 4.729952 5.967462 31 H 7.200338 6.050168 4.700211 4.819757 6.088400 32 H 7.120799 6.180700 4.703405 4.842491 6.120182 33 H 8.299744 7.354420 5.877736 5.703428 6.885870 34 H 6.754165 6.208811 4.698555 4.029595 4.987069 35 H 6.842508 6.085017 4.700816 4.007006 4.952112 36 H 2.850780 2.172779 1.100980 2.154517 3.116217 37 H 3.471909 2.174615 1.096646 2.149695 3.301859 38 H 2.163637 1.102327 2.146688 2.799002 2.968237 39 N 2.475965 1.460405 2.534238 3.849954 4.275160 40 H 2.622747 2.048956 2.845170 4.164909 4.592335 41 H 3.362987 2.045939 2.666108 4.106388 4.776558 42 H 1.095312 2.152997 2.662940 3.053253 2.858085 43 N 1.450595 2.514409 3.827990 4.287835 3.795791 44 H 2.126137 2.983519 4.377177 4.712718 4.085534 45 C 2.462988 3.332872 4.590334 5.281758 4.941136 46 O 2.804476 3.537393 4.507710 5.322101 5.182676 47 C 3.807085 4.587838 5.975082 6.659960 6.220116 48 H 4.592916 5.349285 6.650830 7.417232 7.046917 49 H 4.132213 4.595957 6.080631 6.873787 6.523084 50 H 4.114992 5.109030 6.487252 6.957567 6.315828 6 7 8 9 10 6 C 0.000000 7 O 1.420198 0.000000 8 C 2.449982 1.447856 0.000000 9 C 3.465800 2.439577 1.544451 0.000000 10 C 4.472737 3.736316 2.592128 1.534425 0.000000 11 H 5.338202 4.549716 3.531400 2.176325 1.096270 12 H 4.992563 4.215578 2.852754 2.199839 1.095600 13 H 4.274539 3.886999 2.903962 2.179480 1.096148 14 H 3.248694 2.413395 2.142313 1.094468 2.153625 15 H 4.209590 2.954259 2.169073 1.099181 2.174755 16 C 3.488241 2.387040 1.535899 2.585199 3.514739 17 C 4.820238 3.800527 2.592994 3.144040 3.481216 18 H 4.926944 4.161673 2.860629 3.489430 3.455492 19 H 5.326958 4.189869 2.908684 2.882328 3.029607 20 H 5.585853 4.558940 3.527585 4.152524 4.546734 21 H 3.868093 2.566115 2.140594 2.831782 4.012865 22 H 3.367948 2.582630 2.145804 3.506747 4.406274 23 H 2.473046 2.085745 1.100215 2.172044 2.622194 24 H 1.102581 1.982908 3.317669 4.229784 5.385589 25 H 2.219360 2.645758 3.128895 4.630424 5.519968 26 C 3.868094 4.781223 4.947705 6.310747 6.705444 27 O 4.329322 4.996376 5.122716 6.599349 7.095700 28 O 4.884734 5.909749 6.006166 7.248644 7.441203 29 C 6.195585 7.126785 7.141364 8.439690 8.582440 30 C 7.254336 8.287648 8.289390 9.474348 9.471852 31 H 7.286353 8.444334 8.609355 9.774896 9.851221 32 H 7.308826 8.306314 8.173041 9.235998 9.066513 33 H 8.230600 9.215329 9.178657 10.398796 10.378649 34 H 6.420476 7.170982 6.990181 8.286992 8.342414 35 H 6.399251 7.333246 7.496489 8.884316 9.188684 36 H 3.563510 4.608062 4.616713 5.379524 5.365894 37 H 3.931823 5.251521 5.660515 6.601598 6.863312 38 H 2.666215 4.041710 4.950049 5.697836 6.363654 39 N 3.811272 4.958489 5.468989 5.792861 6.016475 40 H 4.101014 5.067623 5.324207 5.466115 5.449791 41 H 4.562974 5.803694 6.307855 6.727727 6.889940 42 H 2.166880 2.732906 2.773392 3.114639 3.394411 43 N 2.466113 2.960768 3.673755 3.659374 4.376740 44 H 2.680077 3.140681 4.146040 4.193565 5.128359 45 C 3.694848 3.986648 4.346119 3.883243 4.218644 46 O 4.168037 4.453354 4.449835 3.905144 3.782739 47 C 4.847815 4.989119 5.472365 4.793118 5.212127 48 H 5.722326 5.783642 6.056934 5.173620 5.320637 49 H 5.197365 5.557965 6.222582 5.721713 6.203093 50 H 4.845952 4.742001 5.303748 4.555855 5.207550 11 12 13 14 15 11 H 0.000000 12 H 1.768246 0.000000 13 H 1.762828 1.775939 0.000000 14 H 2.521691 3.083957 2.465140 0.000000 15 H 2.471157 2.598178 3.083356 1.754933 0.000000 16 C 4.385988 3.354892 4.072618 3.402452 2.616469 17 C 4.265051 2.868547 4.164268 4.188037 3.037155 18 H 4.336784 2.678756 3.917506 4.526921 3.669481 19 H 3.588241 2.379426 3.910872 3.956964 2.547063 20 H 5.266112 3.882436 5.254963 5.169989 3.889948 21 H 4.706386 3.979885 4.710612 3.505943 2.488678 22 H 5.356614 4.217605 4.791740 4.203119 3.664769 23 H 3.692140 2.753695 2.574973 2.723518 3.022643 24 H 6.165907 5.968074 5.239364 3.852321 4.830323 25 H 6.545517 5.620875 5.442545 4.875817 5.196044 26 C 7.773791 6.698751 6.266252 6.547532 7.112944 27 O 8.185895 6.967062 6.822319 6.961158 7.260869 28 O 8.480290 7.430077 6.847345 7.442399 8.135244 29 C 9.639348 8.438753 8.032971 8.731346 9.272423 30 C 10.482201 9.363399 8.794573 9.698712 10.381376 31 H 10.841649 9.856600 9.129129 9.882367 10.711093 32 H 10.034421 8.943032 8.323434 9.470663 10.183326 33 H 11.398924 10.197317 9.734507 10.678337 11.272864 34 H 9.406827 8.063533 7.863906 8.709577 9.066937 35 H 10.263087 9.064446 8.712100 9.157424 9.656266 36 H 6.257244 5.661247 4.534562 5.332181 6.434166 37 H 7.762695 7.211259 6.107133 6.433334 7.599121 38 H 7.127094 6.995669 5.777476 5.206592 6.586143 39 N 6.616121 6.735360 5.177955 5.217911 6.809440 40 H 5.987130 6.163648 4.519238 4.937023 6.519830 41 H 7.517267 7.542638 6.003525 6.205052 7.760133 42 H 4.187505 4.048083 2.732316 2.830856 4.177685 43 N 4.850769 5.294269 3.959031 2.810530 4.479486 44 H 5.558838 6.047004 4.844214 3.291199 4.850303 45 C 4.437862 5.238332 3.685738 2.955240 4.706897 46 O 3.982001 4.740139 3.018231 3.196185 4.836357 47 C 5.172049 6.293973 4.848071 3.736491 5.387878 48 H 5.090264 6.403187 4.927584 4.177206 5.740872 49 H 6.232381 7.268069 5.770711 4.665238 6.340992 50 H 5.117027 6.287486 5.069492 3.464004 4.954265 16 17 18 19 20 16 C 0.000000 17 C 1.532512 0.000000 18 H 2.188286 1.097375 0.000000 19 H 2.193647 1.095757 1.772230 0.000000 20 H 2.172259 1.095933 1.767936 1.766070 0.000000 21 H 1.098517 2.169215 3.091195 2.526712 2.517144 22 H 1.097306 2.159365 2.543842 3.085426 2.469061 23 H 2.158165 2.859411 2.691075 3.300027 3.829248 24 H 4.188489 5.634363 5.861954 6.137116 6.308323 25 H 3.254086 4.427265 4.415824 5.305072 4.857977 26 C 5.280037 6.015729 5.541074 6.917665 6.474227 27 O 5.096505 5.774140 5.365748 6.776842 6.034505 28 O 6.460347 7.068713 6.458361 7.924371 7.567123 29 C 7.379227 7.835883 7.162430 8.757638 8.186697 30 C 8.676098 9.086965 8.339695 9.946666 9.505576 31 H 9.111838 9.668841 8.986260 10.513770 10.137882 32 H 8.654301 8.957047 8.133065 9.739995 9.450213 33 H 9.447625 9.778242 9.006836 10.670316 10.110150 34 H 7.068187 7.332058 6.589415 8.266410 7.606865 35 H 7.621102 8.184001 7.614331 9.163111 8.442952 36 H 5.689289 6.355284 5.806838 6.883074 7.204965 37 H 6.625271 7.511790 7.064694 8.158139 8.254834 38 H 6.093699 7.311162 7.201544 7.816718 8.105492 39 N 6.858926 7.827635 7.568389 8.142211 8.775398 40 H 6.767379 7.578004 7.252210 7.801010 8.578863 41 H 7.636849 8.577440 8.241571 8.954620 9.496237 42 H 4.225491 5.082676 4.886630 5.337767 6.079627 43 N 5.116457 6.248475 6.355073 6.371015 7.199272 44 H 5.456212 6.723009 6.951525 6.867470 7.600843 45 C 5.856792 6.773575 6.821284 6.709917 7.799397 46 O 5.975507 6.660242 6.540308 6.553818 7.734731 47 C 6.906080 7.854426 8.035186 7.671821 8.850227 48 H 7.496047 8.286102 8.421668 7.989970 9.313540 49 H 7.654675 8.701195 8.864770 8.601778 9.678503 50 H 6.617360 7.616904 7.944709 7.388276 8.554010 21 22 23 24 25 21 H 0.000000 22 H 1.757239 0.000000 23 H 3.047166 2.458148 0.000000 24 H 4.337361 3.996204 3.528343 0.000000 25 H 3.811377 2.465730 2.947448 2.638725 0.000000 26 C 6.103575 4.532035 4.218130 4.382635 2.584304 27 O 5.864991 4.180477 4.529016 4.776680 2.469863 28 O 7.342343 5.782435 5.149765 5.403529 3.910288 29 C 8.275473 6.603463 6.286537 6.685331 4.889930 30 C 9.605363 7.976209 7.361508 7.739974 6.229884 31 H 9.989251 8.417402 7.721967 7.651781 6.446827 32 H 9.638571 8.065017 7.172591 7.906902 6.491269 33 H 10.379056 8.698958 8.257892 8.704990 7.038417 34 H 8.010454 6.297555 6.116074 7.023504 4.950749 35 H 8.429273 6.742634 6.752354 6.740708 4.895494 36 H 6.548979 5.489969 3.705546 4.315546 4.051521 37 H 7.373518 6.216432 4.910128 4.295536 4.181417 38 H 6.533905 5.858246 4.630165 2.543149 3.936465 39 N 7.413537 6.864994 4.972111 4.072139 5.358296 40 H 7.382348 6.889867 4.752559 4.568500 5.671994 41 H 8.242485 7.547146 5.723413 4.777043 5.840763 42 H 4.856731 4.445292 2.267602 3.056595 3.783582 43 N 5.354126 5.414218 3.742782 2.652248 4.666462 44 H 5.523949 5.698657 4.393085 2.441914 4.858662 45 C 6.119327 6.323282 4.351169 4.007909 5.837665 46 O 6.406373 6.479104 4.221974 4.729973 6.109483 47 C 6.973098 7.446451 5.673630 4.909893 7.057602 48 H 7.595237 8.124922 6.208224 5.899042 7.897265 49 H 7.719332 8.087213 6.378110 5.085478 7.402365 50 H 6.517195 7.208720 5.713765 4.801861 7.030125 26 27 28 29 30 26 C 0.000000 27 O 1.215967 0.000000 28 O 1.353561 2.263204 0.000000 29 C 2.373331 2.669170 1.446409 0.000000 30 C 3.647724 4.153700 2.389222 1.516858 0.000000 31 H 3.919098 4.557129 2.652021 2.165046 1.095086 32 H 3.951153 4.604894 2.654550 2.166517 1.095115 33 H 4.495031 4.783989 3.347224 2.151571 1.095774 34 H 2.655550 2.659288 2.073796 1.095108 2.179525 35 H 2.611794 2.577772 2.075532 1.094568 2.181307 36 H 3.020942 4.154003 2.953495 4.312883 4.768805 37 H 2.773792 3.958928 2.492077 3.832736 4.186445 38 H 4.087918 4.996184 4.500987 5.883204 6.503209 39 N 5.126251 6.220944 5.186777 6.587735 6.886376 40 H 5.419883 6.520078 5.440940 6.825711 7.086126 41 H 5.185192 6.342404 5.003254 6.322607 6.423245 42 H 4.429999 5.223585 5.017940 6.404259 7.161164 43 N 5.781949 6.524478 6.443447 7.875206 8.620193 44 H 6.187209 6.852586 6.922208 8.337919 9.128606 45 C 6.753206 7.571284 7.271035 8.705029 9.316688 46 O 6.707103 7.585960 7.084686 8.481326 8.992615 47 C 8.150582 8.936819 8.692597 10.135107 10.731978 48 H 8.886169 9.704734 9.356710 10.788928 11.315491 49 H 8.360566 9.197556 8.830538 10.275681 10.796880 50 H 8.443819 9.111066 9.130222 10.561222 11.282105 31 32 33 34 35 31 H 0.000000 32 H 1.775894 0.000000 33 H 1.775517 1.775790 0.000000 34 H 3.087843 2.528969 2.523364 0.000000 35 H 2.532104 3.089957 2.522463 1.766832 0.000000 36 H 4.816750 4.428026 5.837232 4.647912 5.023052 37 H 3.883883 4.168072 5.269385 4.540139 4.287811 38 H 6.155856 6.580469 7.554413 6.509965 6.088065 39 N 6.563450 6.644249 7.980549 7.151126 7.082220 40 H 6.877169 6.697669 8.175438 7.273900 7.444301 41 H 5.984754 6.182734 7.501822 6.989698 6.821915 42 H 7.242519 6.893277 8.201128 6.571484 6.939952 43 N 8.503528 8.470876 9.686529 8.202926 8.241512 44 H 8.943273 9.078990 10.184376 8.724156 8.588510 45 C 9.215514 9.024177 10.396356 8.995548 9.191713 46 O 8.968492 8.567360 10.060557 8.698956 9.097500 47 C 10.562188 10.462857 11.818507 10.466477 10.570525 48 H 11.176507 10.954872 12.400990 11.078608 11.302004 49 H 10.516750 10.574564 11.889591 10.713514 10.662170 50 H 11.145090 11.076319 12.355253 10.852517 10.927350 36 37 38 39 40 36 H 0.000000 37 H 1.751684 0.000000 38 H 3.057064 2.441314 0.000000 39 N 2.743177 2.830438 2.068634 0.000000 40 H 2.654714 3.294352 2.924872 1.019302 0.000000 41 H 2.877850 2.554994 2.434012 1.018763 1.645702 42 H 2.558782 3.708263 3.048048 2.807784 2.552914 43 N 4.119112 4.665144 2.863853 2.826365 2.928845 44 H 4.855142 5.116992 2.959095 3.354844 3.679162 45 C 4.606595 5.398674 3.885464 3.088308 2.818601 46 O 4.230843 5.327511 4.353246 3.126470 2.474603 47 C 6.070456 6.701835 4.913745 4.179503 4.020421 48 H 6.591640 7.377746 5.799683 4.770720 4.417261 49 H 6.291512 6.661694 4.743305 4.024806 4.057784 50 H 6.666086 7.275736 5.323180 4.958953 4.885678 41 42 43 44 45 41 H 0.000000 42 H 3.664670 0.000000 43 N 3.824973 2.038390 0.000000 44 H 4.277689 2.939620 1.011083 0.000000 45 C 4.075847 2.530256 1.366020 2.053470 0.000000 46 O 4.030586 2.394378 2.276860 3.163605 1.229169 47 C 5.086659 4.023002 2.435137 2.543804 1.520908 48 H 5.627667 4.597319 3.335347 3.596713 2.137528 49 H 4.816434 4.541498 2.790258 2.662337 2.161002 50 H 5.903813 4.406939 2.692822 2.534975 2.177536 46 47 48 49 50 46 O 0.000000 47 C 2.415313 0.000000 48 H 2.535165 1.090577 0.000000 49 H 3.083950 1.096914 1.779974 0.000000 50 H 3.174916 1.096573 1.784319 1.774575 0.000000 Stoichiometry C16H28N2O4 Framework group C1[X(C16H28N2O4)] Deg. of freedom 144 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.967869 -1.034117 -0.428576 2 6 0 -0.151365 -2.108783 -0.441470 3 6 0 -1.442713 -1.489699 0.133032 4 6 0 -1.763854 -0.163093 -0.516939 5 6 0 -0.846390 0.536249 -1.202002 6 6 0 0.592962 0.113246 -1.388616 7 8 0 1.479666 1.222150 -1.356174 8 6 0 1.543339 1.987138 -0.128564 9 6 0 2.943554 1.820343 0.501440 10 6 0 2.953410 1.760881 2.034682 11 1 0 3.982051 1.716930 2.411209 12 1 0 2.471642 2.632941 2.490480 13 1 0 2.441657 0.859963 2.392446 14 1 0 3.369015 0.891620 0.108608 15 1 0 3.595963 2.631366 0.148167 16 6 0 1.193153 3.434173 -0.505983 17 6 0 1.206147 4.436316 0.653384 18 1 0 0.514564 4.138379 1.451619 19 1 0 2.203135 4.541842 1.095608 20 1 0 0.896474 5.427825 0.303981 21 1 0 1.898671 3.752835 -1.285368 22 1 0 0.199641 3.432080 -0.971829 23 1 0 0.782883 1.609600 0.571183 24 1 0 0.700908 -0.258163 -2.421131 25 1 0 -1.135864 1.477728 -1.662305 26 6 0 -3.139827 0.418062 -0.421390 27 8 0 -3.491433 1.470031 -0.919699 28 8 0 -3.962456 -0.373223 0.306125 29 6 0 -5.319351 0.102401 0.463331 30 6 0 -6.085371 -0.955192 1.235063 31 1 0 -6.090565 -1.907407 0.694256 32 1 0 -5.640689 -1.121492 2.221917 33 1 0 -7.123594 -0.634019 1.375280 34 1 0 -5.293970 1.061001 0.992203 35 1 0 -5.745932 0.283015 -0.528377 36 1 0 -1.333932 -1.361557 1.221105 37 1 0 -2.279673 -2.185383 -0.001712 38 1 0 -0.354877 -2.376690 -1.491200 39 7 0 0.300366 -3.326951 0.225456 40 1 0 0.665931 -3.106014 1.150942 41 1 0 -0.482393 -3.967677 0.346439 42 1 0 1.040046 -0.643275 0.592081 43 7 0 2.284322 -1.559209 -0.737533 44 1 0 2.522250 -1.719582 -1.707049 45 6 0 3.112241 -2.049860 0.231911 46 8 0 2.847492 -1.971661 1.429680 47 6 0 4.398084 -2.679097 -0.281735 48 1 0 5.040281 -2.908873 0.569232 49 1 0 4.176517 -3.608145 -0.821177 50 1 0 4.929571 -2.007900 -0.966928 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3320965 0.1745273 0.1304118 Standard basis: 6-31G(d) (6D, 7F) There are 386 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 386 basis functions, 728 primitive gaussians, 386 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1970.0210144972 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 386 RedAO= T NBF= 386 NBsUse= 386 1.00D-06 NBFU= 386 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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) = -1036.97332055 A.U. after 11 cycles Convg = 0.7398D-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 0.000057521 -0.000304798 0.001425957 2 6 -0.000012617 0.000792301 -0.000795322 3 6 -0.000116553 -0.000286805 -0.000298135 4 6 0.001187132 0.000488356 0.001081723 5 6 -0.000672348 0.000003352 -0.000221069 6 6 0.001079088 0.000946481 0.000443461 7 8 -0.000417752 -0.001100538 -0.000267654 8 6 0.000578844 0.000546153 -0.000062654 9 6 -0.000522166 -0.000078385 -0.000381116 10 6 -0.000265524 -0.000489874 -0.000120252 11 1 0.000138804 0.000121526 0.000112028 12 1 -0.000152719 0.000093282 0.000017179 13 1 0.000179570 0.000244816 -0.000042146 14 1 0.000416025 0.000103234 -0.000194319 15 1 0.000024643 -0.000150635 0.000104278 16 6 0.000159463 0.000160367 0.000042292 17 6 0.000144894 -0.000146120 -0.000099636 18 1 -0.000182238 0.000104206 -0.000157489 19 1 0.000064963 0.000141773 0.000214389 20 1 -0.000132196 -0.000027823 0.000105917 21 1 0.000104672 -0.000144963 0.000064288 22 1 -0.000122582 -0.000193372 -0.000319932 23 1 -0.000065364 0.000036666 -0.000295700 24 1 0.000050147 -0.000101994 0.000143596 25 1 -0.000377192 0.000005662 0.000156724 26 6 -0.001238655 -0.000746814 -0.001144804 27 8 0.000463568 -0.000125559 0.000963467 28 8 0.000628262 0.000736587 0.000062293 29 6 -0.000361996 -0.000357801 -0.000394711 30 6 0.000201299 -0.000112962 0.000393879 31 1 0.000128906 -0.000016203 -0.000082064 32 1 -0.000038365 0.000260655 -0.000062260 33 1 -0.000140387 -0.000054930 -0.000142405 34 1 0.000054014 0.000249583 0.000082660 35 1 0.000021224 -0.000097166 0.000024341 36 1 -0.000153276 0.000101985 0.000125472 37 1 -0.000041176 -0.000056896 -0.000283127 38 1 -0.000079030 0.000007127 -0.000258665 39 7 -0.000243152 -0.000476695 -0.000224713 40 1 -0.000101570 -0.000235982 0.000085310 41 1 0.000065007 -0.000034774 -0.000079431 42 1 -0.000155351 0.000169859 0.000215401 43 7 0.000351739 0.000763738 -0.000241613 44 1 -0.000138897 -0.000094727 0.000452228 45 6 0.000074327 -0.001003887 -0.000991193 46 8 -0.000213238 0.000294269 0.000548921 47 6 -0.000398773 0.000305908 0.000030193 48 1 0.000036081 -0.000015711 -0.000009458 49 1 0.000116385 -0.000222443 -0.000119005 50 1 0.000016541 -0.000000027 0.000392877 ------------------------------------------------------------------- Cartesian Forces: Max 0.001425957 RMS 0.000401436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002194249 RMS 0.000283600 Search for a local minimum. Step number 7 out of a maximum of 277 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -1.76D-04 DEPred=-1.76D-04 R= 1.00D+00 SS= 1.41D+00 RLast= 2.22D-01 DXNew= 1.4964D+00 6.6503D-01 Trust test= 1.00D+00 RLast= 2.22D-01 DXMaxT set to 8.90D-01 ITU= 1 1 1 0 1 1 0 Eigenvalues --- 0.00189 0.00234 0.00248 0.00318 0.00325 Eigenvalues --- 0.00386 0.00495 0.00678 0.00751 0.01103 Eigenvalues --- 0.01210 0.01270 0.01372 0.01411 0.01501 Eigenvalues --- 0.01756 0.01804 0.01942 0.02056 0.02403 Eigenvalues --- 0.02555 0.03083 0.03183 0.03225 0.03309 Eigenvalues --- 0.03919 0.04060 0.04147 0.04459 0.04548 Eigenvalues --- 0.04712 0.04715 0.04832 0.04890 0.05273 Eigenvalues --- 0.05288 0.05318 0.05337 0.05486 0.05493 Eigenvalues --- 0.05528 0.05531 0.05540 0.05631 0.05761 Eigenvalues --- 0.05812 0.06269 0.07149 0.07403 0.07687 Eigenvalues --- 0.07935 0.08567 0.08747 0.09255 0.09505 Eigenvalues --- 0.11239 0.12135 0.12427 0.12486 0.13627 Eigenvalues --- 0.15209 0.15794 0.15810 0.15903 0.15954 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16007 0.16026 Eigenvalues --- 0.16111 0.16487 0.16857 0.17535 0.19060 Eigenvalues --- 0.19749 0.21572 0.21676 0.21945 0.22011 Eigenvalues --- 0.22915 0.23045 0.24442 0.24912 0.24998 Eigenvalues --- 0.25007 0.25748 0.26681 0.27427 0.27658 Eigenvalues --- 0.27815 0.28105 0.28735 0.28910 0.29115 Eigenvalues --- 0.29130 0.30387 0.30655 0.30743 0.31530 Eigenvalues --- 0.31682 0.31755 0.31800 0.31890 0.31957 Eigenvalues --- 0.31980 0.32005 0.32017 0.32029 0.32038 Eigenvalues --- 0.32084 0.32109 0.32119 0.32142 0.32163 Eigenvalues --- 0.32182 0.32191 0.32204 0.32230 0.32245 Eigenvalues --- 0.32298 0.32338 0.32660 0.33294 0.35666 Eigenvalues --- 0.38284 0.39460 0.40127 0.41939 0.44101 Eigenvalues --- 0.44374 0.44542 0.46674 0.48082 0.50443 Eigenvalues --- 0.51197 0.55701 0.99277 1.01140 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-3.92370174D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.94114 0.12749 -0.06867 0.00004 Iteration 1 RMS(Cart)= 0.02214478 RMS(Int)= 0.00021674 Iteration 2 RMS(Cart)= 0.00030637 RMS(Int)= 0.00001473 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00001473 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93228 -0.00145 0.00016 -0.00291 -0.00275 2.92953 R2 2.91452 0.00035 -0.00017 0.00061 0.00044 2.91495 R3 2.06984 -0.00027 0.00003 -0.00054 -0.00051 2.06933 R4 2.74123 0.00011 0.00002 0.00044 0.00045 2.74168 R5 2.91588 -0.00001 0.00004 0.00037 0.00041 2.91628 R6 2.08310 -0.00002 0.00007 -0.00038 -0.00031 2.08278 R7 2.75977 0.00060 0.00004 0.00084 0.00088 2.76064 R8 2.85685 0.00030 0.00000 0.00109 0.00109 2.85794 R9 2.08055 -0.00016 0.00004 -0.00056 -0.00052 2.08003 R10 2.07236 -0.00029 0.00009 -0.00092 -0.00083 2.07153 R11 2.53542 0.00060 0.00003 0.00018 0.00020 2.53563 R12 2.82839 -0.00044 0.00038 -0.00210 -0.00172 2.82667 R13 2.85686 -0.00020 0.00003 0.00001 0.00005 2.85691 R14 2.05456 -0.00030 0.00000 -0.00086 -0.00086 2.05370 R15 2.68379 0.00128 -0.00009 0.00132 0.00123 2.68502 R16 2.08358 -0.00010 0.00003 -0.00042 -0.00039 2.08319 R17 2.73605 0.00035 -0.00003 0.00084 0.00081 2.73686 R18 2.91859 0.00048 -0.00005 -0.00045 -0.00050 2.91809 R19 2.90243 0.00004 0.00018 0.00008 0.00025 2.90268 R20 2.07911 -0.00028 0.00004 -0.00099 -0.00095 2.07815 R21 2.89964 0.00000 0.00003 0.00023 0.00026 2.89991 R22 2.06825 -0.00044 0.00011 -0.00050 -0.00039 2.06786 R23 2.07715 -0.00014 0.00005 -0.00055 -0.00051 2.07664 R24 2.07165 -0.00021 0.00005 -0.00035 -0.00030 2.07135 R25 2.07038 -0.00016 -0.00001 -0.00065 -0.00066 2.06972 R26 2.07142 -0.00015 0.00007 -0.00067 -0.00061 2.07081 R27 2.89603 -0.00013 0.00001 -0.00020 -0.00019 2.89584 R28 2.07590 -0.00017 0.00005 -0.00066 -0.00060 2.07529 R29 2.07361 -0.00038 0.00005 -0.00104 -0.00099 2.07262 R30 2.07374 -0.00025 0.00005 -0.00075 -0.00070 2.07304 R31 2.07068 -0.00026 0.00002 -0.00061 -0.00059 2.07009 R32 2.07101 -0.00016 0.00005 -0.00054 -0.00050 2.07052 R33 2.29785 -0.00016 0.00002 0.00020 0.00022 2.29807 R34 2.55786 -0.00032 -0.00005 -0.00036 -0.00041 2.55745 R35 2.73332 -0.00023 0.00006 -0.00025 -0.00019 2.73312 R36 2.86645 0.00005 -0.00006 0.00021 0.00015 2.86660 R37 2.06946 -0.00008 0.00005 -0.00075 -0.00070 2.06875 R38 2.06843 -0.00009 0.00008 -0.00065 -0.00058 2.06786 R39 2.06941 -0.00015 0.00004 -0.00053 -0.00049 2.06893 R40 2.06947 -0.00025 0.00005 -0.00074 -0.00068 2.06879 R41 2.07071 -0.00020 0.00004 -0.00062 -0.00058 2.07013 R42 1.92620 0.00016 0.00000 0.00030 0.00030 1.92650 R43 1.92518 -0.00007 -0.00002 0.00015 0.00013 1.92531 R44 1.91067 -0.00006 0.00000 0.00009 0.00009 1.91076 R45 2.58140 0.00075 -0.00010 0.00105 0.00095 2.58235 R46 2.32279 -0.00024 0.00005 0.00009 0.00014 2.32293 R47 2.87410 0.00010 0.00002 -0.00018 -0.00017 2.87393 R48 2.06089 0.00001 0.00003 -0.00041 -0.00038 2.06051 R49 2.07287 -0.00023 0.00006 -0.00043 -0.00037 2.07249 R50 2.07222 -0.00032 0.00006 -0.00100 -0.00095 2.07128 A1 1.91211 0.00026 -0.00009 0.00059 0.00050 1.91261 A2 1.87801 0.00009 -0.00012 -0.00008 -0.00019 1.87782 A3 1.98463 -0.00058 0.00045 -0.00026 0.00019 1.98482 A4 1.90774 -0.00012 -0.00008 0.00082 0.00074 1.90848 A5 1.93619 0.00020 0.00002 -0.00047 -0.00045 1.93574 A6 1.84194 0.00014 -0.00020 -0.00058 -0.00078 1.84116 A7 1.89936 0.00010 -0.00009 -0.00099 -0.00108 1.89828 A8 1.88536 -0.00004 0.00000 -0.00026 -0.00025 1.88511 A9 1.92921 -0.00033 0.00000 -0.00137 -0.00137 1.92784 A10 1.87293 0.00003 -0.00007 0.00133 0.00126 1.87419 A11 2.00811 0.00011 -0.00009 0.00084 0.00075 2.00886 A12 1.86425 0.00013 0.00026 0.00051 0.00076 1.86502 A13 1.94956 0.00024 0.00009 0.00137 0.00146 1.95102 A14 1.90918 -0.00013 -0.00002 -0.00025 -0.00027 1.90891 A15 1.91607 -0.00009 0.00009 -0.00149 -0.00140 1.91466 A16 1.92171 0.00004 -0.00023 0.00134 0.00111 1.92282 A17 1.91955 -0.00007 0.00004 -0.00073 -0.00068 1.91886 A18 1.84489 0.00001 0.00002 -0.00034 -0.00032 1.84457 A19 2.13136 -0.00060 0.00009 -0.00137 -0.00129 2.13007 A20 2.10432 0.00030 -0.00013 0.00059 0.00046 2.10478 A21 2.04750 0.00030 0.00004 0.00079 0.00083 2.04833 A22 2.17515 0.00021 -0.00007 -0.00025 -0.00032 2.17483 A23 2.07770 0.00000 -0.00005 0.00101 0.00096 2.07866 A24 2.03033 -0.00021 0.00012 -0.00075 -0.00064 2.02969 A25 1.94202 -0.00013 -0.00023 0.00069 0.00046 1.94247 A26 1.99861 -0.00037 -0.00055 -0.00105 -0.00160 1.99700 A27 1.88444 -0.00008 0.00035 -0.00210 -0.00176 1.88268 A28 1.95319 0.00076 0.00036 0.00396 0.00432 1.95751 A29 1.87870 -0.00016 -0.00001 -0.00074 -0.00075 1.87794 A30 1.79598 -0.00005 0.00017 -0.00122 -0.00105 1.79493 A31 2.04809 0.00219 -0.00025 0.00420 0.00395 2.05204 A32 1.90569 -0.00019 -0.00069 -0.00369 -0.00438 1.90131 A33 1.85398 0.00041 0.00012 0.00372 0.00384 1.85782 A34 1.90451 -0.00006 -0.00005 0.00045 0.00039 1.90490 A35 1.99182 -0.00026 0.00044 -0.00051 -0.00007 1.99175 A36 1.90725 0.00011 -0.00012 -0.00072 -0.00085 1.90640 A37 1.89863 0.00001 0.00029 0.00091 0.00119 1.89982 A38 2.00161 -0.00009 0.00009 -0.00088 -0.00079 2.00082 A39 1.87304 -0.00007 -0.00017 -0.00204 -0.00222 1.87082 A40 1.90427 0.00015 0.00012 0.00096 0.00108 1.90535 A41 1.89998 0.00009 -0.00032 0.00059 0.00027 1.90025 A42 1.92403 -0.00004 0.00024 0.00152 0.00176 1.92578 A43 1.85461 -0.00003 0.00002 -0.00020 -0.00018 1.85442 A44 1.92920 0.00011 -0.00004 0.00104 0.00100 1.93020 A45 1.96279 -0.00011 0.00010 -0.00030 -0.00020 1.96259 A46 1.93369 -0.00018 0.00003 -0.00204 -0.00201 1.93168 A47 1.87719 0.00002 -0.00001 -0.00083 -0.00084 1.87636 A48 1.86817 0.00013 -0.00003 0.00150 0.00147 1.86964 A49 1.88927 0.00006 -0.00007 0.00076 0.00069 1.88996 A50 2.01336 -0.00011 0.00026 0.00099 0.00125 2.01461 A51 1.87676 0.00006 0.00004 -0.00086 -0.00082 1.87594 A52 1.88489 0.00010 -0.00006 0.00106 0.00100 1.88589 A53 1.91941 0.00000 0.00001 -0.00052 -0.00051 1.91890 A54 1.90720 -0.00001 -0.00022 -0.00071 -0.00093 1.90627 A55 1.85547 -0.00002 -0.00005 -0.00001 -0.00006 1.85541 A56 1.94702 -0.00005 0.00000 0.00001 0.00001 1.94703 A57 1.95627 -0.00001 -0.00001 0.00054 0.00053 1.95680 A58 1.92626 -0.00007 0.00004 -0.00080 -0.00076 1.92550 A59 1.88178 0.00000 0.00005 -0.00013 -0.00009 1.88169 A60 1.87493 0.00007 -0.00003 0.00010 0.00007 1.87500 A61 1.87406 0.00006 -0.00006 0.00030 0.00024 1.87430 A62 2.18412 0.00085 0.00019 0.00077 0.00096 2.18507 A63 1.94555 0.00072 -0.00008 0.00121 0.00112 1.94667 A64 2.15349 -0.00157 -0.00010 -0.00196 -0.00207 2.15143 A65 2.02231 -0.00047 -0.00005 -0.00106 -0.00111 2.02119 A66 1.87526 0.00027 -0.00013 0.00097 0.00084 1.87610 A67 1.89504 -0.00002 -0.00002 0.00055 0.00054 1.89557 A68 1.89800 -0.00008 -0.00005 0.00006 0.00001 1.89801 A69 1.95661 -0.00004 0.00005 0.00024 0.00028 1.95689 A70 1.95972 -0.00008 0.00003 -0.00096 -0.00093 1.95879 A71 1.87774 -0.00005 0.00011 -0.00081 -0.00069 1.87705 A72 1.93628 0.00000 0.00003 -0.00039 -0.00037 1.93591 A73 1.93830 -0.00013 0.00000 0.00003 0.00003 1.93833 A74 1.91689 -0.00002 -0.00002 0.00030 0.00028 1.91717 A75 1.89116 0.00005 0.00001 -0.00009 -0.00009 1.89107 A76 1.88974 0.00003 0.00000 -0.00004 -0.00004 1.88969 A77 1.89013 0.00007 -0.00001 0.00021 0.00020 1.89033 A78 1.92280 0.00035 -0.00014 0.00088 0.00074 1.92353 A79 1.91896 -0.00011 0.00013 -0.00073 -0.00060 1.91836 A80 1.87974 -0.00012 -0.00011 -0.00022 -0.00032 1.87942 A81 2.06599 -0.00004 0.00012 -0.00225 -0.00226 2.06373 A82 2.12810 0.00001 -0.00004 -0.00080 -0.00098 2.12712 A83 2.07249 -0.00001 0.00003 -0.00186 -0.00197 2.07052 A84 2.13905 -0.00019 -0.00006 -0.00016 -0.00022 2.13883 A85 2.00571 0.00000 0.00009 0.00007 0.00016 2.00587 A86 2.13828 0.00019 0.00003 0.00010 0.00013 2.13841 A87 1.89810 -0.00003 0.00002 -0.00037 -0.00035 1.89776 A88 1.92381 0.00002 0.00006 -0.00089 -0.00082 1.92298 A89 1.94718 -0.00005 -0.00008 0.00164 0.00155 1.94873 A90 1.90099 -0.00004 0.00002 -0.00142 -0.00140 1.89959 A91 1.90828 0.00011 -0.00004 0.00133 0.00128 1.90957 A92 1.88497 -0.00001 0.00002 -0.00034 -0.00032 1.88465 D1 -1.13295 0.00001 -0.00032 0.00022 -0.00010 -1.13305 D2 0.89515 0.00007 -0.00045 0.00113 0.00068 0.89583 D3 2.92903 0.00003 -0.00014 0.00084 0.00070 2.92973 D4 0.93939 0.00006 -0.00054 0.00149 0.00096 0.94034 D5 2.96748 0.00012 -0.00067 0.00240 0.00173 2.96921 D6 -1.28182 0.00008 -0.00035 0.00211 0.00175 -1.28007 D7 2.97274 -0.00004 -0.00061 0.00058 -0.00003 2.97271 D8 -1.28235 0.00002 -0.00073 0.00148 0.00075 -1.28160 D9 0.75153 -0.00002 -0.00042 0.00119 0.00077 0.75230 D10 0.79754 -0.00005 0.00113 -0.00076 0.00037 0.79790 D11 3.03399 0.00058 0.00094 0.00447 0.00541 3.03941 D12 -1.26045 0.00026 0.00107 0.00103 0.00210 -1.25835 D13 -1.25630 -0.00024 0.00137 -0.00149 -0.00013 -1.25642 D14 0.98016 0.00039 0.00118 0.00374 0.00492 0.98508 D15 2.96890 0.00007 0.00131 0.00030 0.00161 2.97050 D16 3.00286 -0.00046 0.00165 -0.00100 0.00065 3.00351 D17 -1.04387 0.00017 0.00147 0.00423 0.00570 -1.03817 D18 0.94487 -0.00015 0.00160 0.00079 0.00238 0.94725 D19 1.39716 -0.00014 0.00024 -0.02923 -0.02898 1.36818 D20 -1.54714 0.00012 -0.00007 -0.00017 -0.00024 -1.54737 D21 -0.76735 -0.00021 0.00000 -0.02944 -0.02943 -0.79679 D22 2.57153 0.00004 -0.00030 -0.00038 -0.00069 2.57084 D23 -2.83170 -0.00025 0.00021 -0.02984 -0.02962 -2.86131 D24 0.50719 0.00000 -0.00009 -0.00078 -0.00087 0.50631 D25 0.86523 0.00013 -0.00057 0.00058 0.00001 0.86525 D26 -1.26685 0.00002 -0.00032 -0.00185 -0.00218 -1.26903 D27 2.99936 0.00013 -0.00039 -0.00046 -0.00085 2.99851 D28 -1.17083 0.00011 -0.00048 0.00068 0.00020 -1.17063 D29 2.98027 0.00000 -0.00024 -0.00175 -0.00199 2.97828 D30 0.96330 0.00011 -0.00031 -0.00036 -0.00067 0.96263 D31 3.04071 -0.00015 -0.00071 -0.00141 -0.00212 3.03859 D32 0.90862 -0.00026 -0.00047 -0.00384 -0.00431 0.90432 D33 -1.10835 -0.00014 -0.00053 -0.00245 -0.00298 -1.11133 D34 0.91318 0.00002 -0.00004 -0.01720 -0.01724 0.89594 D35 2.98224 0.00002 -0.00018 -0.01738 -0.01755 2.96469 D36 -1.24659 0.00007 0.00016 -0.01541 -0.01525 -1.26184 D37 0.82248 0.00007 0.00002 -0.01558 -0.01557 0.80691 D38 2.96011 -0.00012 0.00012 -0.01794 -0.01783 2.94229 D39 -1.25401 -0.00012 -0.00003 -0.01812 -0.01814 -1.27215 D40 -0.30817 -0.00002 0.00047 0.00088 0.00135 -0.30682 D41 2.82761 0.00006 0.00013 0.00296 0.00308 2.83068 D42 1.81671 0.00000 0.00034 0.00242 0.00277 1.81948 D43 -1.33070 0.00007 0.00000 0.00450 0.00450 -1.32621 D44 -2.44030 -0.00001 0.00027 0.00236 0.00263 -2.43767 D45 0.69547 0.00006 -0.00008 0.00444 0.00436 0.69983 D46 -0.01848 0.00008 0.00041 -0.00278 -0.00237 -0.02085 D47 3.12533 0.00002 -0.00028 -0.00441 -0.00469 3.12064 D48 3.12875 0.00001 0.00074 -0.00479 -0.00405 3.12471 D49 -0.01063 -0.00005 0.00006 -0.00642 -0.00636 -0.01699 D50 -3.13081 0.00004 0.00013 0.00324 0.00337 -3.12745 D51 0.01844 -0.00007 0.00015 0.00043 0.00058 0.01902 D52 0.00523 0.00011 -0.00020 0.00521 0.00501 0.01024 D53 -3.12870 0.00000 -0.00018 0.00240 0.00222 -3.12648 D54 -0.23631 0.00019 -0.00122 0.00310 0.00189 -0.23443 D55 -2.49697 0.00016 -0.00056 0.00063 0.00006 -2.49690 D56 1.82514 -0.00007 -0.00094 0.00049 -0.00045 1.82469 D57 2.90312 0.00024 -0.00055 0.00469 0.00415 2.90727 D58 0.64247 0.00022 0.00010 0.00222 0.00232 0.64479 D59 -1.31861 -0.00002 -0.00027 0.00208 0.00181 -1.31680 D60 -1.14204 -0.00018 0.00345 0.00159 0.00504 -1.13700 D61 1.08875 0.00000 0.00295 0.00518 0.00814 1.09689 D62 3.10099 0.00013 0.00319 0.00540 0.00859 3.10958 D63 1.98817 0.00007 -0.00223 0.01618 0.01396 2.00213 D64 -2.13951 -0.00010 -0.00202 0.01570 0.01367 -2.12584 D65 -0.09543 0.00009 -0.00164 0.01899 0.01735 -0.07808 D66 -2.50445 0.00017 0.00094 0.01791 0.01885 -2.48560 D67 -0.39151 0.00017 0.00047 0.01662 0.01709 -0.37442 D68 1.61099 0.00017 0.00046 0.01579 0.01625 1.62724 D69 1.70729 -0.00005 0.00098 0.01611 0.01709 1.72438 D70 -2.46295 -0.00005 0.00051 0.01482 0.01533 -2.44762 D71 -0.46045 -0.00005 0.00050 0.01399 0.01449 -0.44596 D72 -0.42255 0.00004 0.00040 0.01582 0.01622 -0.40632 D73 1.69039 0.00004 -0.00007 0.01453 0.01446 1.70486 D74 -2.59029 0.00004 -0.00008 0.01371 0.01362 -2.57667 D75 -3.13613 0.00006 0.00119 -0.00579 -0.00461 -3.14073 D76 -0.98759 0.00003 0.00141 -0.00645 -0.00504 -0.99264 D77 1.00817 0.00008 0.00134 -0.00637 -0.00503 1.00314 D78 -1.03552 -0.00005 0.00068 -0.00815 -0.00747 -1.04299 D79 1.11301 -0.00009 0.00090 -0.00881 -0.00791 1.10510 D80 3.10878 -0.00003 0.00083 -0.00873 -0.00790 3.10088 D81 1.09905 -0.00009 0.00104 -0.00876 -0.00772 1.09132 D82 -3.03560 -0.00012 0.00126 -0.00942 -0.00816 -3.04377 D83 -1.03984 -0.00006 0.00119 -0.00933 -0.00815 -1.04799 D84 -3.06862 -0.00007 0.00008 0.00603 0.00611 -3.06251 D85 -0.97032 -0.00005 0.00011 0.00549 0.00560 -0.96472 D86 1.14662 -0.00019 0.00012 0.00480 0.00491 1.15153 D87 1.11648 0.00002 0.00047 0.00881 0.00928 1.12576 D88 -3.06841 0.00004 0.00050 0.00827 0.00877 -3.05963 D89 -0.95146 -0.00010 0.00051 0.00757 0.00809 -0.94338 D90 -0.91139 0.00003 0.00050 0.00786 0.00835 -0.90303 D91 1.18691 0.00005 0.00053 0.00732 0.00785 1.19476 D92 -2.97933 -0.00009 0.00054 0.00662 0.00716 -2.97217 D93 -1.00833 0.00001 0.00036 -0.00122 -0.00087 -1.00920 D94 1.10389 -0.00003 0.00041 -0.00101 -0.00060 1.10329 D95 -3.09134 0.00000 0.00036 -0.00082 -0.00046 -3.09180 D96 -3.13409 0.00002 0.00011 -0.00040 -0.00029 -3.13438 D97 -1.02187 -0.00002 0.00017 -0.00019 -0.00002 -1.02189 D98 1.06609 0.00001 0.00011 0.00000 0.00011 1.06621 D99 1.11862 0.00005 0.00029 0.00032 0.00061 1.11923 D100 -3.05235 0.00001 0.00035 0.00053 0.00088 -3.05147 D101 -0.96439 0.00004 0.00029 0.00072 0.00101 -0.96338 D102 3.13802 0.00004 0.00010 -0.00259 -0.00249 3.13553 D103 0.00392 -0.00008 0.00012 -0.00536 -0.00523 -0.00131 D104 3.08781 0.00008 -0.00016 0.01614 0.01599 3.10379 D105 -1.07568 0.00018 -0.00018 0.01731 0.01713 -1.05855 D106 0.96266 0.00006 -0.00008 0.01669 0.01660 0.97926 D107 -1.05134 0.00002 0.00055 -0.00336 -0.00281 -1.05415 D108 1.05305 0.00001 0.00058 -0.00372 -0.00314 1.04991 D109 -3.13985 0.00000 0.00056 -0.00325 -0.00270 3.14064 D110 -3.13202 -0.00011 0.00063 -0.00480 -0.00417 -3.13619 D111 -1.02762 -0.00012 0.00065 -0.00516 -0.00451 -1.03213 D112 1.06266 -0.00013 0.00063 -0.00469 -0.00406 1.05859 D113 1.03482 0.00005 0.00043 -0.00322 -0.00280 1.03202 D114 3.13921 0.00003 0.00045 -0.00359 -0.00314 3.13608 D115 -1.05369 0.00003 0.00043 -0.00312 -0.00269 -1.05638 D116 -0.11381 0.00001 0.00286 -0.01561 -0.01275 -0.12655 D117 3.04531 -0.00032 -0.00088 -0.01650 -0.01739 3.02792 D118 -3.05740 0.00027 0.00254 0.01360 0.01614 -3.04126 D119 0.10171 -0.00007 -0.00120 0.01270 0.01150 0.11321 D120 3.00601 0.00009 0.00240 -0.03340 -0.03100 2.97501 D121 -1.19429 0.00004 0.00248 -0.03589 -0.03342 -1.22771 D122 0.89981 0.00000 0.00249 -0.03584 -0.03335 0.86646 D123 -0.11807 -0.00024 -0.00134 -0.03429 -0.03564 -0.15371 D124 1.96481 -0.00030 -0.00127 -0.03679 -0.03805 1.92676 D125 -2.22427 -0.00033 -0.00125 -0.03673 -0.03799 -2.26226 Item Value Threshold Converged? Maximum Force 0.002194 0.000450 NO RMS Force 0.000284 0.000300 YES Maximum Displacement 0.136774 0.001800 NO RMS Displacement 0.022225 0.001200 NO Predicted change in Energy=-6.313845D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.102892 0.082218 0.017702 2 6 0 0.009259 0.211546 1.559699 3 6 0 1.434908 0.168297 2.148952 4 6 0 2.364746 1.127200 1.439633 5 6 0 2.074905 1.638939 0.233592 6 6 0 0.830855 1.312838 -0.561119 7 8 0 1.090030 1.239636 -1.956211 8 6 0 2.004208 0.214451 -2.415340 9 6 0 1.229017 -0.791202 -3.294122 10 6 0 1.659239 -2.254305 -3.123450 11 1 0 1.125722 -2.898198 -3.832124 12 1 0 2.732023 -2.397131 -3.291702 13 1 0 1.418275 -2.613553 -2.116616 14 1 0 0.170418 -0.700621 -3.032253 15 1 0 1.312207 -0.488993 -4.347382 16 6 0 3.141184 0.942211 -3.148176 17 6 0 4.236088 0.038907 -3.725681 18 1 0 4.702978 -0.576785 -2.946990 19 1 0 3.850060 -0.634439 -4.498716 20 1 0 5.026486 0.644055 -4.183460 21 1 0 2.687466 1.540244 -3.949758 22 1 0 3.593580 1.656417 -2.449478 23 1 0 2.422145 -0.312092 -1.545026 24 1 0 0.149859 2.176225 -0.483400 25 1 0 2.768561 2.339371 -0.223906 26 6 0 3.654016 1.545649 2.072188 27 8 0 4.454957 2.320140 1.584827 28 8 0 3.835776 0.947251 3.272365 29 6 0 5.061514 1.281636 3.963420 30 6 0 5.045865 0.557102 5.296051 31 1 0 4.189190 0.870604 5.901421 32 1 0 4.989130 -0.526887 5.153800 33 1 0 5.961433 0.783587 5.853268 34 1 0 5.908277 0.978495 3.339284 35 1 0 5.112433 2.368101 4.083465 36 1 0 1.826201 -0.858400 2.083119 37 1 0 1.399859 0.404071 3.218930 38 1 0 -0.413769 1.202071 1.793506 39 7 0 -0.915093 -0.782202 2.100235 40 1 0 -0.676431 -1.710639 1.753324 41 1 0 -0.845588 -0.804237 3.116454 42 1 0 0.682695 -0.819853 -0.204151 43 7 0 -1.180291 -0.112709 -0.630651 44 1 0 -1.776807 0.692925 -0.762982 45 6 0 -1.708771 -1.357803 -0.825156 46 8 0 -1.081381 -2.387344 -0.585441 47 6 0 -3.125728 -1.373620 -1.377310 48 1 0 -3.383131 -2.396955 -1.651980 49 1 0 -3.832524 -1.022968 -0.615556 50 1 0 -3.224979 -0.724905 -2.255202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550241 0.000000 3 C 2.514736 1.543232 0.000000 4 C 2.868773 2.530051 1.512358 0.000000 5 C 2.521672 2.839526 2.498197 1.341797 0.000000 6 C 1.542527 2.527001 3.003221 2.527902 1.511810 7 O 2.492066 3.819248 4.256649 3.628952 2.434062 8 C 3.090661 4.447557 4.599890 3.977928 3.008489 9 C 3.605440 5.104203 5.530830 5.232454 4.366449 10 C 4.212884 5.543892 5.806681 5.723114 5.157505 11 H 4.974960 6.323667 6.728466 6.747625 6.165762 12 H 4.900169 6.144488 6.153425 5.911119 5.399015 13 H 3.681403 4.845803 5.092547 5.247471 4.902891 14 H 3.149544 4.684447 5.403595 5.306013 4.445938 15 H 4.565379 6.089501 6.530653 6.099955 5.108339 16 C 4.471420 5.701483 5.618708 4.656722 3.613687 17 C 5.576568 6.769869 6.509582 5.600604 4.786090 18 H 5.512212 6.554595 6.099513 5.254841 4.683194 19 H 5.912098 7.223007 7.118204 6.369734 5.542036 20 H 6.496708 7.638292 7.295562 6.239989 5.404811 21 H 4.954453 6.268361 6.375375 5.414821 4.229112 22 H 4.555215 5.568529 5.293385 4.112820 3.083106 23 H 2.824275 3.966803 3.853684 3.314067 2.662814 24 H 2.153643 2.837955 3.551394 3.115161 2.123336 25 H 3.501272 3.914414 3.481759 2.097566 1.086769 26 C 4.355804 3.914937 2.612936 1.495809 2.425434 27 O 5.138545 4.920471 3.750915 2.411051 2.820375 28 O 5.027478 4.256374 2.762787 2.356951 3.579558 29 C 6.449436 5.696336 4.205245 3.696743 4.791567 30 C 7.247032 6.280696 4.805665 4.731319 5.968707 31 H 7.206769 6.062733 4.707476 4.827214 6.097936 32 H 7.115183 6.185625 4.705836 4.839260 6.114896 33 H 8.298689 7.361409 5.881324 5.703894 6.886035 34 H 6.748238 6.209150 4.699398 4.023357 4.977574 35 H 6.844792 6.087898 4.701666 4.009921 4.957798 36 H 2.849649 2.172563 1.100705 2.155623 3.117580 37 H 3.468944 2.173449 1.096208 2.149377 3.300429 38 H 2.162056 1.102161 2.147705 2.801960 2.969458 39 N 2.473956 1.460870 2.535414 3.852215 4.276257 40 H 2.614204 2.049989 2.853887 4.171389 4.593377 41 H 3.359714 2.045988 2.661305 4.104684 4.775907 42 H 1.095044 2.151387 2.660706 3.053250 2.859288 43 N 1.450833 2.513524 3.826803 4.288442 3.796247 44 H 2.125018 2.969277 4.366887 4.710899 4.089473 45 C 2.462964 3.331969 4.588792 5.281860 4.941419 46 O 2.804464 3.541942 4.509980 5.322475 5.181112 47 C 3.806509 4.578965 5.967531 6.658421 6.222308 48 H 4.592003 5.350464 6.651398 7.417266 7.045139 49 H 4.136418 4.584218 6.066915 6.874095 6.534870 50 H 4.110020 5.088290 6.473710 6.951771 6.314319 6 7 8 9 10 6 C 0.000000 7 O 1.420849 0.000000 8 C 2.453844 1.448283 0.000000 9 C 3.472006 2.435904 1.544188 0.000000 10 C 4.469482 3.727475 2.591366 1.534565 0.000000 11 H 5.340342 4.543347 3.530950 2.177051 1.096111 12 H 4.983412 4.207820 2.849225 2.199555 1.095251 13 H 4.263940 3.870470 2.903474 2.177912 1.095827 14 H 3.255257 2.401697 2.140263 1.094263 2.153796 15 H 4.220673 2.958922 2.169443 1.098912 2.175952 16 C 3.488245 2.390915 1.536033 2.585035 3.523420 17 C 4.820059 3.804005 2.594051 3.149254 3.501665 18 H 4.925079 4.163463 2.862179 3.497840 3.479879 19 H 5.330306 4.194551 2.910024 2.888856 3.052052 20 H 5.583185 4.561913 3.527743 4.155918 4.567545 21 H 3.870607 2.572236 2.139862 2.827114 4.017293 22 H 3.364015 2.585495 2.146284 3.506482 4.414709 23 H 2.478039 2.086016 1.099712 2.170815 2.616417 24 H 1.102375 1.982496 3.319572 4.227335 5.373796 25 H 2.218601 2.650993 3.146729 4.647247 5.544349 26 C 3.867654 4.784941 4.963050 6.335517 6.738949 27 O 4.330572 5.002916 5.142123 6.625049 7.135086 28 O 4.884547 5.912919 6.020101 7.275724 7.476210 29 C 6.194425 7.128567 7.153641 8.465022 8.619865 30 C 7.255611 8.289137 8.296664 9.496174 9.500592 31 H 7.296465 8.454782 8.623989 9.802154 9.879980 32 H 7.303159 8.299147 8.170142 9.250713 9.087630 33 H 8.230875 9.215558 9.184412 10.418755 10.407647 34 H 6.411329 7.164214 6.995800 8.308392 8.382854 35 H 6.404502 7.343761 7.518891 8.915767 9.232053 36 H 3.563282 4.610844 4.628048 5.410717 5.393031 37 H 3.929172 5.251309 5.669761 6.624025 6.881862 38 H 2.665635 4.040197 4.953422 5.705772 6.357700 39 N 3.810555 4.956117 5.468643 5.804858 6.006759 40 H 4.095115 5.058177 5.316912 5.472916 5.434505 41 H 4.562566 5.801376 6.305538 6.737926 6.878463 42 H 2.167429 2.734433 2.775885 3.138026 3.396115 43 N 2.466116 2.956401 3.665131 3.655023 4.343202 44 H 2.687925 3.153005 4.153950 4.200509 5.105329 45 C 3.694826 3.982368 4.334384 3.879101 4.174849 46 O 4.165164 4.443987 4.431561 3.901610 3.737671 47 C 4.851574 4.993681 5.469527 4.793452 5.169189 48 H 5.719285 5.772913 6.035361 5.152376 5.254623 49 H 5.215943 5.581064 6.232004 5.731285 6.161590 50 H 4.844801 4.750591 5.315301 4.574038 5.191194 11 12 13 14 15 11 H 0.000000 12 H 1.767294 0.000000 13 H 1.763400 1.775838 0.000000 14 H 2.526212 3.083388 2.460660 0.000000 15 H 2.470736 2.602177 3.082421 1.754431 0.000000 16 C 4.390743 3.367376 4.083625 3.396732 2.613733 17 C 4.279287 2.895657 4.191027 4.190157 3.035502 18 H 4.355363 2.705023 3.953128 4.535054 3.669623 19 H 3.604299 2.411218 3.937623 3.961648 2.546518 20 H 5.280810 3.912621 5.282333 5.168639 3.886713 21 H 4.706661 3.992236 4.714371 3.492681 2.483394 22 H 5.361581 4.228814 4.803686 4.196819 3.661896 23 H 3.687747 2.737570 2.575110 2.726367 3.019347 24 H 6.157600 5.955646 5.217111 3.843607 4.835782 25 H 6.568888 5.643328 5.471479 4.886585 5.208038 26 C 7.810311 6.720633 6.312177 6.575447 7.129847 27 O 8.225462 7.000120 6.874842 6.985678 7.277308 28 O 8.520894 7.449170 6.896720 7.476533 8.154246 29 C 9.681528 8.461480 8.087801 8.763082 9.287726 30 C 10.518090 9.371812 8.840820 9.732035 10.393763 31 H 10.877987 9.864833 9.170945 9.921180 10.731425 32 H 10.064585 8.939734 8.364457 9.500613 10.187917 33 H 11.434442 10.206691 9.782633 10.709399 11.282199 34 H 9.451491 8.090329 7.926524 8.737216 9.075363 35 H 10.309429 9.097630 8.769531 9.190974 9.679043 36 H 6.296153 5.663647 4.569982 5.378991 6.461577 37 H 7.790860 7.211776 6.129800 6.466001 7.619338 38 H 7.129513 6.979226 5.762328 5.220101 6.599180 39 N 6.620820 6.706895 5.155607 5.246659 6.827781 40 H 5.987928 6.127081 4.492158 4.963773 6.531899 41 H 7.520205 7.510065 5.981950 6.232946 7.775879 42 H 4.204519 4.027471 2.723226 2.876596 4.203821 43 N 4.829708 5.254139 3.900622 2.817401 4.490904 44 H 5.544410 6.022659 4.793086 3.298977 4.877177 45 C 4.410105 5.185046 3.608766 2.972292 4.720933 46 O 3.958943 4.676109 2.940059 3.224737 4.846153 47 C 5.140552 6.247057 4.767805 3.749179 5.412869 48 H 5.033292 6.331176 4.828695 4.172579 5.740357 49 H 6.200565 7.221036 5.688061 4.686991 6.378080 50 H 5.112581 6.273479 5.014579 3.483262 5.001892 16 17 18 19 20 16 C 0.000000 17 C 1.532412 0.000000 18 H 2.187928 1.097006 0.000000 19 H 2.193693 1.095443 1.771623 0.000000 20 H 2.171423 1.095671 1.767474 1.765761 0.000000 21 H 1.098197 2.168514 3.090250 2.526307 2.515708 22 H 1.096781 2.158205 2.542730 3.084344 2.466737 23 H 2.158793 2.858120 2.690311 3.296534 3.828596 24 H 4.191878 5.637178 5.863381 6.141179 6.310268 25 H 3.262247 4.439392 4.434087 5.318570 4.863167 26 C 5.280088 6.018668 5.549523 6.925893 6.467587 27 O 5.101568 5.783893 5.384335 6.790062 6.033991 28 O 6.458005 7.068096 6.461819 7.930426 7.556391 29 C 7.374121 7.832495 7.164918 8.760520 8.171866 30 C 8.664934 9.072812 8.327725 9.939175 9.479930 31 H 9.110359 9.663075 8.980718 10.513944 10.122115 32 H 8.631104 8.929299 8.105996 9.720089 9.410469 33 H 9.434244 9.761538 8.993268 10.659844 10.081146 34 H 7.053031 7.320708 6.587024 8.262691 7.581628 35 H 7.629915 8.196089 7.633302 9.179469 8.445221 36 H 5.686635 6.352548 5.801478 6.889609 7.195082 37 H 6.622827 7.510337 7.063374 8.163581 8.246538 38 H 6.093064 7.309962 7.198454 7.819531 8.101350 39 N 6.853671 7.819859 7.555092 8.140926 8.764782 40 H 6.755479 7.563944 7.233023 7.793288 8.562316 41 H 7.628238 8.564411 8.222146 8.948115 9.479850 42 H 4.220938 5.075948 4.872877 5.339463 6.070128 43 N 5.111354 6.240141 6.339847 6.366990 7.191608 44 H 5.471556 6.735001 6.954831 6.883258 7.614910 45 C 5.848808 6.760562 6.798728 6.702156 7.787768 46 O 5.956812 6.635004 6.504910 6.534945 7.709810 47 C 6.911818 7.855343 8.024181 7.677967 8.854608 48 H 7.480329 8.263544 8.388995 7.970534 9.293965 49 H 7.675201 8.712231 8.859429 8.616959 9.694894 50 H 6.641138 7.642855 7.959461 7.422783 8.583642 21 22 23 24 25 21 H 0.000000 22 H 1.756524 0.000000 23 H 3.047012 2.462788 0.000000 24 H 4.342759 3.999359 3.532995 0.000000 25 H 3.811450 2.469869 2.982552 2.636580 0.000000 26 C 6.099023 4.523427 4.248876 4.382667 2.585744 27 O 5.862072 4.178291 4.566941 4.778299 2.473017 28 O 7.336846 5.770708 5.176055 5.403899 3.911631 29 C 8.265674 6.589428 6.312623 6.685720 4.889799 30 C 9.592372 7.956812 7.378329 7.745611 6.231574 31 H 9.987458 8.408910 7.744080 7.667253 6.457173 32 H 9.614856 8.032697 7.177034 7.905908 6.485837 33 H 10.362949 8.677797 8.274166 8.710177 7.038958 34 H 7.988699 6.271138 6.138014 7.014759 4.940255 35 H 8.431991 6.744831 6.789771 6.746866 4.903876 36 H 6.549112 5.476529 3.717127 4.313478 4.054151 37 H 7.371493 6.205774 4.924757 4.290720 4.179934 38 H 6.535832 5.853904 4.634748 2.539873 3.935813 39 N 7.414486 6.853823 4.964482 4.069593 5.358653 40 H 7.376259 6.872671 4.736688 4.559978 5.672741 41 H 8.240778 7.532638 5.713990 4.778391 5.839722 42 H 4.859911 4.432455 2.254207 3.055876 3.785752 43 N 5.358010 5.406273 3.722012 2.651453 4.666002 44 H 5.550065 5.710835 4.387806 2.447527 4.864335 45 C 6.122803 6.311804 4.321595 4.007575 5.837559 46 O 6.399124 6.456152 4.183559 4.727847 6.106930 47 C 6.992948 7.448474 5.651005 4.912225 7.061111 48 H 7.591671 8.108041 6.169223 5.895895 7.894016 49 H 7.758688 8.104900 6.363186 5.109959 7.418426 50 H 6.554344 7.225038 5.706555 4.790132 7.031249 26 27 28 29 30 26 C 0.000000 27 O 1.216085 0.000000 28 O 1.353345 2.261857 0.000000 29 C 2.372238 2.665353 1.446307 0.000000 30 C 3.647981 4.150983 2.389945 1.516938 0.000000 31 H 3.924936 4.561225 2.653811 2.164658 1.094828 32 H 3.946425 4.596572 2.653885 2.166333 1.094754 33 H 4.494605 4.780174 3.347576 2.151612 1.095468 34 H 2.647430 2.643912 2.073817 1.094737 2.179510 35 H 2.616990 2.584137 2.075223 1.094262 2.180485 36 H 3.020013 4.154729 2.951791 4.310746 4.763698 37 H 2.774787 3.959197 2.496315 3.838242 4.198954 38 H 4.091771 4.999812 4.506727 5.890125 6.518544 39 N 5.128005 6.223151 5.189956 6.591716 6.894926 40 H 5.427509 6.527382 5.452694 6.838292 7.101988 41 H 5.182557 6.340615 5.000718 6.321556 6.427528 42 H 4.427874 5.223979 5.015051 6.399919 7.154403 43 N 5.781524 6.525574 6.443444 7.874631 8.622034 44 H 6.185400 6.855284 6.917354 8.333552 9.125743 45 C 6.751601 7.571448 7.269453 8.702520 9.314566 46 O 6.704880 7.584294 7.083828 8.478721 8.989153 47 C 8.147767 8.937836 8.687258 10.129398 10.725501 48 H 8.884537 9.703789 9.356575 10.787807 11.315899 49 H 8.358831 9.203282 8.820460 10.265580 10.782835 50 H 8.438145 9.110408 9.121642 10.552887 11.272614 31 32 33 34 35 31 H 0.000000 32 H 1.775337 0.000000 33 H 1.775031 1.775378 0.000000 34 H 3.087304 2.530509 2.522089 0.000000 35 H 2.529790 3.088976 2.522636 1.765836 0.000000 36 H 4.811715 4.420758 5.831834 4.649245 5.021056 37 H 3.897919 4.182496 5.281261 4.546458 4.288127 38 H 6.178355 6.593344 7.569676 6.512118 6.094460 39 N 6.575293 6.652014 7.988965 7.154976 7.084396 40 H 6.895200 6.712904 8.190966 7.287324 7.454972 41 H 5.992505 6.186407 7.506455 6.988740 6.818860 42 H 7.240937 6.880324 8.193194 6.564808 6.940409 43 N 8.512707 8.467182 9.687557 8.197494 8.244736 44 H 8.946449 9.070510 10.181519 8.716115 8.588124 45 C 9.219467 9.016663 10.393215 8.990009 9.192700 46 O 8.970648 8.558697 10.055496 8.694117 9.098146 47 C 10.560516 10.450994 11.811490 10.459061 10.568246 48 H 11.183508 10.950367 12.400220 11.074143 11.303791 49 H 10.507354 10.552400 11.875644 10.701861 10.657973 50 H 11.137595 11.063639 12.345565 10.845100 10.920522 36 37 38 39 40 36 H 0.000000 37 H 1.750905 0.000000 38 H 3.057267 2.440878 0.000000 39 N 2.742407 2.831559 2.069480 0.000000 40 H 2.664253 3.306203 2.924805 1.019461 0.000000 41 H 2.865166 2.551968 2.441707 1.018831 1.645692 42 H 2.557478 3.705374 3.046480 2.804379 2.544098 43 N 4.118203 4.662994 2.862296 2.824232 2.913862 44 H 4.846500 5.101987 2.941552 3.334151 3.649623 45 C 4.604725 5.396518 3.884246 3.085313 2.799782 46 O 4.232365 5.331209 4.357636 3.133208 2.468145 47 C 6.063136 6.690781 4.903364 4.162932 3.989174 48 H 6.592060 7.378923 5.800127 4.772605 4.403788 49 H 6.271451 6.642105 4.737327 3.993106 4.005672 50 H 6.659824 7.254642 5.292274 4.930384 4.851293 41 42 43 44 45 41 H 0.000000 42 H 3.655450 0.000000 43 N 3.825053 2.037810 0.000000 44 H 4.261302 2.941078 1.011133 0.000000 45 C 4.072813 2.528665 1.366521 2.052798 0.000000 46 O 4.033095 2.390476 2.277233 3.162784 1.229243 47 C 5.071208 4.023313 2.435595 2.543147 1.520819 48 H 5.631504 4.595041 3.333676 3.594156 2.137044 49 H 4.785137 4.538470 2.804129 2.681790 2.160179 50 H 5.875583 4.414265 2.682293 2.516776 2.178182 46 47 48 49 50 46 O 0.000000 47 C 2.415377 0.000000 48 H 2.536858 1.090373 0.000000 49 H 3.071029 1.096717 1.778756 0.000000 50 H 3.185407 1.096073 1.784556 1.773807 0.000000 Stoichiometry C16H28N2O4 Framework group C1[X(C16H28N2O4)] Deg. of freedom 144 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.962239 -1.031914 -0.429025 2 6 0 -0.153641 -2.107911 -0.445915 3 6 0 -1.447028 -1.490764 0.126661 4 6 0 -1.770269 -0.163191 -0.521639 5 6 0 -0.852547 0.537431 -1.205257 6 6 0 0.587830 0.116369 -1.388533 7 8 0 1.478052 1.223270 -1.355565 8 6 0 1.553362 1.986629 -0.127095 9 6 0 2.965270 1.825688 0.477166 10 6 0 2.999184 1.735182 2.008684 11 1 0 4.033479 1.703433 2.370189 12 1 0 2.508313 2.588348 2.489026 13 1 0 2.508747 0.817724 2.353039 14 1 0 3.393607 0.909755 0.058828 15 1 0 3.602870 2.650245 0.129059 16 6 0 1.187550 3.433395 -0.491025 17 6 0 1.204313 4.429193 0.673618 18 1 0 0.523120 4.121731 1.476653 19 1 0 2.204326 4.540481 1.106730 20 1 0 0.883282 5.419565 0.332156 21 1 0 1.882651 3.762211 -1.275086 22 1 0 0.189899 3.427408 -0.946641 23 1 0 0.808863 1.599983 0.583955 24 1 0 0.697596 -0.255679 -2.420407 25 1 0 -1.142152 1.476852 -1.668598 26 6 0 -3.145544 0.416919 -0.423996 27 8 0 -3.500162 1.467556 -0.923267 28 8 0 -3.967812 -0.373978 0.303947 29 6 0 -5.323034 0.105094 0.464155 30 6 0 -6.085693 -0.940452 1.255537 31 1 0 -6.098261 -1.898889 0.726491 32 1 0 -5.633027 -1.096142 2.240088 33 1 0 -7.121474 -0.614646 1.400649 34 1 0 -5.293576 1.071031 0.978496 35 1 0 -5.756502 0.271992 -0.526632 36 1 0 -1.341196 -1.365807 1.215117 37 1 0 -2.281820 -2.187613 -0.011883 38 1 0 -0.353338 -2.375255 -1.496347 39 7 0 0.300631 -3.325135 0.222024 40 1 0 0.678447 -3.101886 1.142196 41 1 0 -0.484017 -3.961133 0.355638 42 1 0 1.031699 -0.643167 0.592333 43 7 0 2.280847 -1.553672 -0.735552 44 1 0 2.510350 -1.735589 -1.703346 45 6 0 3.107046 -2.043347 0.236556 46 8 0 2.844259 -1.954811 1.434113 47 6 0 4.384857 -2.690619 -0.274452 48 1 0 5.040252 -2.889400 0.573993 49 1 0 4.154710 -3.639408 -0.774070 50 1 0 4.904745 -2.047007 -0.993379 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3329830 0.1741855 0.1303158 Standard basis: 6-31G(d) (6D, 7F) There are 386 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 386 basis functions, 728 primitive gaussians, 386 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1969.9655720767 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 386 RedAO= T NBF= 386 NBsUse= 386 1.00D-06 NBFU= 386 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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) = -1036.97340290 A.U. after 11 cycles Convg = 0.8259D-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 0.000203134 -0.000186397 0.000842699 2 6 0.000089205 0.000557205 -0.000938544 3 6 -0.000158682 -0.000221816 -0.000215607 4 6 0.000564509 -0.000001960 0.000682603 5 6 -0.000770141 -0.000188654 -0.000529217 6 6 0.000697024 0.000648930 0.000113744 7 8 0.000153831 -0.000527640 0.000177880 8 6 0.000163084 0.000563722 0.000198423 9 6 -0.000401149 -0.000424093 -0.000466187 10 6 -0.000365300 -0.000189979 -0.000194983 11 1 0.000000174 0.000052951 0.000100074 12 1 0.000245275 0.000165812 -0.000072785 13 1 0.000181037 0.000028137 0.000004821 14 1 0.000273088 0.000064116 -0.000271318 15 1 0.000157169 -0.000198458 -0.000054792 16 6 -0.000171134 0.000230061 0.000068460 17 6 -0.000090499 -0.000193138 0.000041865 18 1 -0.000089904 -0.000033954 0.000023247 19 1 -0.000082047 -0.000054801 0.000067255 20 1 -0.000007929 0.000024669 0.000009448 21 1 0.000049556 0.000035802 -0.000086090 22 1 -0.000044068 0.000007354 -0.000020355 23 1 0.000181903 0.000078396 -0.000004088 24 1 0.000042579 0.000070540 0.000084828 25 1 0.000002166 0.000031122 -0.000000243 26 6 -0.000870159 0.000057960 -0.000648792 27 8 0.000296690 -0.000238267 0.000531857 28 8 0.000541740 0.000305186 0.000201644 29 6 -0.000327425 -0.000447183 -0.000163311 30 6 0.000001785 0.000016694 0.000184004 31 1 -0.000011613 0.000000135 0.000043640 32 1 -0.000020536 0.000023982 -0.000095107 33 1 0.000023196 0.000011482 -0.000075507 34 1 0.000164176 0.000115524 -0.000043513 35 1 0.000001390 0.000159144 0.000007237 36 1 -0.000064198 -0.000004944 0.000044256 37 1 0.000050389 0.000013248 0.000060089 38 1 -0.000036094 0.000118398 -0.000046966 39 7 -0.000102729 -0.000426777 -0.000006798 40 1 0.000105130 -0.000112633 0.000196930 41 1 -0.000083040 -0.000060637 -0.000110567 42 1 -0.000122574 0.000110687 0.000135710 43 7 0.000187140 0.000497775 -0.000131665 44 1 -0.000182356 -0.000067876 0.000336805 45 6 -0.000019050 -0.000562450 -0.000553683 46 8 -0.000324301 0.000205223 0.000483936 47 6 -0.000168377 0.000181965 -0.000017150 48 1 -0.000025215 -0.000157021 -0.000130467 49 1 0.000170763 -0.000163358 0.000102971 50 1 -0.000007611 0.000085816 0.000133309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000938544 RMS 0.000274278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001282762 RMS 0.000216945 Search for a local minimum. Step number 8 out of a maximum of 277 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -8.24D-05 DEPred=-6.31D-05 R= 1.30D+00 SS= 1.41D+00 RLast= 1.35D-01 DXNew= 1.4964D+00 4.0400D-01 Trust test= 1.30D+00 RLast= 1.35D-01 DXMaxT set to 8.90D-01 ITU= 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00150 0.00233 0.00251 0.00294 0.00318 Eigenvalues --- 0.00328 0.00493 0.00674 0.00826 0.01084 Eigenvalues --- 0.01206 0.01274 0.01361 0.01386 0.01506 Eigenvalues --- 0.01737 0.01820 0.01976 0.02055 0.02456 Eigenvalues --- 0.02555 0.03073 0.03178 0.03222 0.03376 Eigenvalues --- 0.03817 0.04078 0.04126 0.04396 0.04539 Eigenvalues --- 0.04714 0.04732 0.04836 0.04883 0.05271 Eigenvalues --- 0.05289 0.05301 0.05342 0.05467 0.05496 Eigenvalues --- 0.05523 0.05535 0.05543 0.05632 0.05764 Eigenvalues --- 0.05822 0.06326 0.07137 0.07404 0.07742 Eigenvalues --- 0.08034 0.08578 0.08759 0.09269 0.09494 Eigenvalues --- 0.11257 0.12149 0.12414 0.12522 0.13633 Eigenvalues --- 0.15264 0.15736 0.15826 0.15915 0.15945 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16022 0.16090 Eigenvalues --- 0.16183 0.16553 0.16999 0.17586 0.18828 Eigenvalues --- 0.19859 0.21412 0.21641 0.21952 0.21989 Eigenvalues --- 0.23018 0.24444 0.24697 0.24925 0.25002 Eigenvalues --- 0.25184 0.26149 0.26623 0.27415 0.27610 Eigenvalues --- 0.28004 0.28207 0.28745 0.28961 0.29128 Eigenvalues --- 0.29585 0.30429 0.30730 0.30742 0.31208 Eigenvalues --- 0.31674 0.31756 0.31866 0.31891 0.31963 Eigenvalues --- 0.31976 0.32013 0.32025 0.32036 0.32075 Eigenvalues --- 0.32103 0.32115 0.32123 0.32144 0.32174 Eigenvalues --- 0.32181 0.32194 0.32205 0.32228 0.32256 Eigenvalues --- 0.32306 0.32450 0.32765 0.33359 0.37744 Eigenvalues --- 0.38932 0.39422 0.40360 0.41912 0.44121 Eigenvalues --- 0.44322 0.44504 0.45223 0.47970 0.49891 Eigenvalues --- 0.50734 0.55034 0.99271 1.01218 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.63152457D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.63021 -0.52833 -0.25450 0.08254 0.07008 Iteration 1 RMS(Cart)= 0.03017248 RMS(Int)= 0.00063301 Iteration 2 RMS(Cart)= 0.00073472 RMS(Int)= 0.00003824 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00003824 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92953 -0.00092 -0.00231 -0.00165 -0.00396 2.92557 R2 2.91495 0.00043 0.00072 0.00068 0.00140 2.91635 R3 2.06933 -0.00018 -0.00050 -0.00021 -0.00072 2.06862 R4 2.74168 0.00022 0.00005 0.00122 0.00128 2.74295 R5 2.91628 -0.00008 0.00037 0.00005 0.00042 2.91671 R6 2.08278 0.00011 -0.00071 0.00039 -0.00032 2.08246 R7 2.76064 0.00049 0.00059 0.00143 0.00202 2.76267 R8 2.85794 0.00002 0.00096 0.00034 0.00130 2.85924 R9 2.08003 -0.00002 -0.00066 -0.00009 -0.00074 2.07929 R10 2.07153 0.00006 -0.00111 0.00054 -0.00057 2.07096 R11 2.53563 0.00053 0.00003 0.00059 0.00062 2.53625 R12 2.82667 -0.00019 -0.00182 -0.00162 -0.00344 2.82322 R13 2.85691 -0.00044 -0.00037 -0.00116 -0.00153 2.85538 R14 2.05370 0.00002 -0.00074 -0.00002 -0.00076 2.05293 R15 2.68502 0.00051 0.00077 -0.00059 0.00018 2.68520 R16 2.08319 0.00003 -0.00048 0.00025 -0.00023 2.08295 R17 2.73686 0.00012 0.00037 -0.00034 0.00003 2.73689 R18 2.91809 0.00083 -0.00013 0.00150 0.00137 2.91946 R19 2.90268 -0.00037 -0.00043 -0.00056 -0.00099 2.90169 R20 2.07815 0.00003 -0.00088 0.00004 -0.00083 2.07732 R21 2.89991 -0.00005 0.00003 0.00034 0.00038 2.90028 R22 2.06786 -0.00032 -0.00084 0.00034 -0.00050 2.06736 R23 2.07664 0.00001 -0.00070 0.00004 -0.00066 2.07598 R24 2.07135 -0.00010 -0.00067 0.00014 -0.00053 2.07082 R25 2.06972 0.00023 -0.00066 0.00061 -0.00004 2.06968 R26 2.07081 -0.00004 -0.00079 0.00001 -0.00078 2.07003 R27 2.89584 -0.00009 -0.00016 -0.00007 -0.00023 2.89561 R28 2.07529 0.00006 -0.00081 0.00032 -0.00049 2.07480 R29 2.07262 -0.00003 -0.00109 0.00006 -0.00103 2.07158 R30 2.07304 0.00000 -0.00088 0.00016 -0.00072 2.07232 R31 2.07009 0.00002 -0.00069 0.00024 -0.00044 2.06964 R32 2.07052 0.00000 -0.00073 0.00012 -0.00061 2.06991 R33 2.29807 -0.00017 0.00022 0.00047 0.00069 2.29875 R34 2.55745 0.00001 -0.00009 0.00025 0.00015 2.55760 R35 2.73312 -0.00023 -0.00035 -0.00076 -0.00111 2.73201 R36 2.86660 0.00002 0.00018 0.00001 0.00019 2.86679 R37 2.06875 0.00012 -0.00088 0.00022 -0.00066 2.06810 R38 2.06786 0.00016 -0.00096 0.00065 -0.00032 2.06754 R39 2.06893 0.00003 -0.00071 0.00025 -0.00046 2.06846 R40 2.06879 -0.00001 -0.00087 0.00017 -0.00070 2.06809 R41 2.07013 -0.00002 -0.00078 0.00005 -0.00074 2.06940 R42 1.92650 0.00006 0.00016 0.00010 0.00026 1.92676 R43 1.92531 -0.00011 0.00016 -0.00007 0.00009 1.92540 R44 1.91076 0.00001 -0.00011 0.00033 0.00022 1.91099 R45 2.58235 0.00051 0.00096 0.00099 0.00196 2.58431 R46 2.32293 -0.00024 -0.00007 -0.00003 -0.00010 2.32283 R47 2.87393 0.00000 0.00004 -0.00038 -0.00035 2.87359 R48 2.06051 0.00019 -0.00066 0.00047 -0.00018 2.06032 R49 2.07249 -0.00009 -0.00063 0.00012 -0.00051 2.07198 R50 2.07128 -0.00006 -0.00108 -0.00005 -0.00113 2.07014 A1 1.91261 0.00015 0.00091 0.00050 0.00141 1.91402 A2 1.87782 0.00001 0.00062 0.00000 0.00061 1.87843 A3 1.98482 -0.00051 -0.00153 0.00083 -0.00070 1.98412 A4 1.90848 -0.00007 0.00033 0.00102 0.00135 1.90983 A5 1.93574 0.00025 -0.00026 -0.00134 -0.00159 1.93414 A6 1.84116 0.00016 -0.00003 -0.00097 -0.00101 1.84015 A7 1.89828 0.00013 -0.00034 0.00070 0.00036 1.89865 A8 1.88511 -0.00006 -0.00029 0.00004 -0.00025 1.88486 A9 1.92784 -0.00008 -0.00077 -0.00006 -0.00083 1.92701 A10 1.87419 0.00006 0.00109 0.00052 0.00161 1.87580 A11 2.00886 -0.00019 0.00144 -0.00263 -0.00120 2.00766 A12 1.86502 0.00015 -0.00118 0.00160 0.00042 1.86544 A13 1.95102 0.00001 0.00096 0.00148 0.00244 1.95346 A14 1.90891 -0.00006 -0.00048 -0.00062 -0.00111 1.90780 A15 1.91466 0.00005 -0.00103 -0.00003 -0.00106 1.91360 A16 1.92282 0.00005 0.00168 -0.00016 0.00152 1.92433 A17 1.91886 -0.00004 -0.00063 -0.00073 -0.00136 1.91750 A18 1.84457 -0.00002 -0.00059 -0.00003 -0.00061 1.84396 A19 2.13007 -0.00025 -0.00118 -0.00066 -0.00184 2.12823 A20 2.10478 0.00007 0.00099 -0.00069 0.00030 2.10508 A21 2.04833 0.00017 0.00019 0.00135 0.00154 2.04987 A22 2.17483 0.00015 0.00008 0.00001 0.00009 2.17492 A23 2.07866 -0.00007 0.00064 0.00014 0.00078 2.07943 A24 2.02969 -0.00008 -0.00071 -0.00016 -0.00087 2.02882 A25 1.94247 -0.00016 0.00106 0.00036 0.00143 1.94390 A26 1.99700 0.00032 0.00006 -0.00304 -0.00299 1.99401 A27 1.88268 -0.00009 -0.00177 0.00073 -0.00104 1.88164 A28 1.95751 0.00001 0.00197 0.00152 0.00349 1.96100 A29 1.87794 -0.00003 -0.00023 0.00021 -0.00002 1.87792 A30 1.79493 -0.00006 -0.00153 0.00039 -0.00114 1.79378 A31 2.05204 0.00128 0.00316 0.00127 0.00443 2.05646 A32 1.90131 0.00068 -0.00080 -0.00160 -0.00239 1.89892 A33 1.85782 0.00000 0.00201 0.00364 0.00564 1.86346 A34 1.90490 -0.00021 0.00025 0.00054 0.00079 1.90569 A35 1.99175 -0.00079 -0.00104 -0.00215 -0.00319 1.98856 A36 1.90640 0.00023 -0.00044 0.00003 -0.00040 1.90600 A37 1.89982 0.00009 0.00010 -0.00029 -0.00020 1.89962 A38 2.00082 -0.00018 -0.00059 -0.00174 -0.00232 1.99849 A39 1.87082 0.00003 -0.00111 -0.00027 -0.00138 1.86944 A40 1.90535 0.00018 0.00030 0.00080 0.00110 1.90645 A41 1.90025 0.00020 0.00122 0.00249 0.00371 1.90396 A42 1.92578 -0.00019 0.00024 -0.00126 -0.00102 1.92476 A43 1.85442 -0.00003 -0.00006 0.00016 0.00010 1.85453 A44 1.93020 0.00006 0.00073 0.00106 0.00179 1.93199 A45 1.96259 -0.00032 -0.00040 -0.00213 -0.00253 1.96006 A46 1.93168 0.00011 -0.00128 0.00009 -0.00119 1.93049 A47 1.87636 0.00013 -0.00036 -0.00040 -0.00076 1.87560 A48 1.86964 0.00000 0.00109 0.00149 0.00258 1.87223 A49 1.88996 0.00004 0.00031 0.00003 0.00034 1.89030 A50 2.01461 -0.00096 -0.00013 -0.00344 -0.00357 2.01104 A51 1.87594 0.00036 -0.00058 0.00141 0.00083 1.87677 A52 1.88589 0.00027 0.00064 0.00151 0.00215 1.88805 A53 1.91890 0.00021 -0.00033 0.00036 0.00003 1.91893 A54 1.90627 0.00031 0.00040 -0.00011 0.00030 1.90656 A55 1.85541 -0.00015 0.00001 0.00059 0.00060 1.85601 A56 1.94703 -0.00008 -0.00003 -0.00054 -0.00057 1.94646 A57 1.95680 -0.00008 0.00046 -0.00018 0.00028 1.95708 A58 1.92550 0.00002 -0.00060 0.00026 -0.00034 1.92516 A59 1.88169 0.00001 -0.00031 -0.00037 -0.00068 1.88101 A60 1.87500 0.00006 0.00014 0.00043 0.00058 1.87557 A61 1.87430 0.00007 0.00035 0.00045 0.00080 1.87510 A62 2.18507 0.00054 0.00034 0.00147 0.00181 2.18688 A63 1.94667 0.00036 0.00002 0.00030 0.00031 1.94698 A64 2.15143 -0.00090 -0.00035 -0.00181 -0.00217 2.14926 A65 2.02119 -0.00016 -0.00064 -0.00035 -0.00099 2.02020 A66 1.87610 0.00009 0.00097 -0.00022 0.00076 1.87686 A67 1.89557 0.00002 0.00050 0.00088 0.00137 1.89694 A68 1.89801 -0.00006 0.00021 -0.00035 -0.00014 1.89787 A69 1.95689 -0.00001 -0.00002 0.00057 0.00055 1.95744 A70 1.95879 0.00000 -0.00041 -0.00070 -0.00110 1.95769 A71 1.87705 -0.00005 -0.00121 -0.00015 -0.00136 1.87568 A72 1.93591 0.00009 -0.00027 0.00062 0.00035 1.93627 A73 1.93833 -0.00014 0.00000 -0.00044 -0.00044 1.93789 A74 1.91717 -0.00009 0.00006 -0.00061 -0.00055 1.91662 A75 1.89107 0.00003 -0.00004 0.00008 0.00004 1.89111 A76 1.88969 0.00003 0.00007 0.00015 0.00023 1.88992 A77 1.89033 0.00009 0.00019 0.00021 0.00040 1.89073 A78 1.92353 0.00006 0.00116 -0.00133 -0.00016 1.92337 A79 1.91836 0.00012 -0.00103 0.00111 0.00009 1.91845 A80 1.87942 -0.00014 0.00044 -0.00192 -0.00147 1.87795 A81 2.06373 -0.00005 -0.00161 -0.00263 -0.00457 2.05916 A82 2.12712 0.00017 -0.00076 -0.00005 -0.00114 2.12598 A83 2.07052 -0.00016 -0.00087 -0.00372 -0.00494 2.06558 A84 2.13883 0.00000 -0.00031 0.00027 0.00006 2.13889 A85 2.00587 -0.00001 -0.00049 0.00027 -0.00012 2.00575 A86 2.13841 0.00001 0.00049 -0.00046 0.00013 2.13854 A87 1.89776 0.00007 -0.00065 0.00054 -0.00012 1.89764 A88 1.92298 -0.00028 0.00017 -0.00386 -0.00369 1.91929 A89 1.94873 0.00002 0.00076 0.00258 0.00335 1.95208 A90 1.89959 0.00005 -0.00086 -0.00116 -0.00202 1.89757 A91 1.90957 0.00003 0.00100 0.00114 0.00213 1.91170 A92 1.88465 0.00011 -0.00044 0.00068 0.00025 1.88490 D1 -1.13305 -0.00005 0.00172 0.00246 0.00417 -1.12887 D2 0.89583 0.00006 0.00267 0.00347 0.00613 0.90196 D3 2.92973 0.00015 0.00066 0.00537 0.00603 2.93576 D4 0.94034 -0.00004 0.00299 0.00395 0.00694 0.94728 D5 2.96921 0.00007 0.00394 0.00496 0.00889 2.97811 D6 -1.28007 0.00016 0.00193 0.00687 0.00880 -1.27127 D7 2.97271 -0.00013 0.00246 0.00322 0.00569 2.97840 D8 -1.28160 -0.00002 0.00341 0.00423 0.00765 -1.27396 D9 0.75230 0.00007 0.00141 0.00614 0.00755 0.75985 D10 0.79790 -0.00004 -0.00289 0.00111 -0.00178 0.79612 D11 3.03941 0.00010 0.00085 0.00094 0.00178 3.04119 D12 -1.25835 0.00014 -0.00213 0.00020 -0.00193 -1.26028 D13 -1.25642 -0.00010 -0.00437 0.00023 -0.00414 -1.26057 D14 0.98508 0.00003 -0.00063 0.00005 -0.00058 0.98450 D15 2.97050 0.00008 -0.00361 -0.00068 -0.00429 2.96622 D16 3.00351 -0.00040 -0.00438 0.00158 -0.00280 3.00071 D17 -1.03817 -0.00026 -0.00064 0.00140 0.00076 -1.03741 D18 0.94725 -0.00022 -0.00362 0.00067 -0.00295 0.94431 D19 1.36818 -0.00004 -0.01675 -0.03114 -0.04787 1.32031 D20 -1.54737 0.00019 -0.00032 0.00201 0.00167 -1.54571 D21 -0.79679 -0.00006 -0.01661 -0.03137 -0.04796 -0.84475 D22 2.57084 0.00017 -0.00018 0.00178 0.00158 2.57242 D23 -2.86131 -0.00021 -0.01685 -0.03132 -0.04815 -2.90947 D24 0.50631 0.00003 -0.00043 0.00183 0.00139 0.50770 D25 0.86525 0.00006 0.00085 -0.00312 -0.00227 0.86298 D26 -1.26903 0.00003 -0.00157 -0.00347 -0.00505 -1.27408 D27 2.99851 0.00005 -0.00002 -0.00308 -0.00310 2.99541 D28 -1.17063 0.00003 0.00078 -0.00381 -0.00303 -1.17366 D29 2.97828 0.00000 -0.00164 -0.00417 -0.00581 2.97247 D30 0.96263 0.00003 -0.00009 -0.00377 -0.00386 0.95877 D31 3.03859 -0.00008 0.00062 -0.00458 -0.00396 3.03464 D32 0.90432 -0.00011 -0.00181 -0.00493 -0.00674 0.89758 D33 -1.11133 -0.00009 -0.00025 -0.00453 -0.00479 -1.11612 D34 0.89594 0.00011 -0.00786 -0.00805 -0.01591 0.88003 D35 2.96469 0.00005 -0.00723 -0.01054 -0.01777 2.94692 D36 -1.26184 0.00014 -0.00788 -0.00694 -0.01481 -1.27665 D37 0.80691 0.00008 -0.00725 -0.00942 -0.01667 0.79024 D38 2.94229 0.00007 -0.00929 -0.00712 -0.01641 2.92588 D39 -1.27215 0.00001 -0.00866 -0.00960 -0.01827 -1.29042 D40 -0.30682 0.00004 -0.00070 0.00141 0.00070 -0.30612 D41 2.83068 0.00003 0.00136 0.00077 0.00212 2.83281 D42 1.81948 0.00001 0.00050 0.00151 0.00201 1.82149 D43 -1.32621 0.00000 0.00256 0.00087 0.00343 -1.32277 D44 -2.43767 -0.00001 0.00040 0.00096 0.00135 -2.43632 D45 0.69983 -0.00002 0.00246 0.00032 0.00277 0.70260 D46 -0.02085 0.00004 -0.00156 0.00200 0.00044 -0.02041 D47 3.12064 -0.00002 -0.00220 -0.00168 -0.00388 3.11676 D48 3.12471 0.00005 -0.00355 0.00262 -0.00093 3.12378 D49 -0.01699 -0.00001 -0.00420 -0.00105 -0.00525 -0.02224 D50 -3.12745 -0.00004 0.00134 -0.00129 0.00005 -3.12740 D51 0.01902 0.00008 -0.00059 0.00746 0.00687 0.02588 D52 0.01024 -0.00005 0.00330 -0.00190 0.00140 0.01164 D53 -3.12648 0.00007 0.00137 0.00684 0.00822 -3.11826 D54 -0.23443 0.00011 0.00373 -0.00300 0.00073 -0.23369 D55 -2.49690 -0.00019 0.00109 -0.00042 0.00067 -2.49624 D56 1.82469 -0.00011 0.00204 -0.00178 0.00026 1.82495 D57 2.90727 0.00017 0.00436 0.00058 0.00494 2.91221 D58 0.64479 -0.00013 0.00172 0.00316 0.00488 0.64967 D59 -1.31680 -0.00005 0.00267 0.00181 0.00447 -1.31233 D60 -1.13700 -0.00029 -0.00701 -0.00044 -0.00744 -1.14445 D61 1.09689 -0.00023 -0.00371 -0.00122 -0.00493 1.09195 D62 3.10958 -0.00030 -0.00395 -0.00009 -0.00405 3.10553 D63 2.00213 0.00054 0.01087 0.01737 0.02824 2.03037 D64 -2.12584 -0.00002 0.01036 0.01605 0.02641 -2.09943 D65 -0.07808 -0.00001 0.01171 0.01796 0.02967 -0.04841 D66 -2.48560 -0.00025 0.01117 -0.00533 0.00585 -2.47975 D67 -0.37442 -0.00008 0.01155 -0.00346 0.00809 -0.36633 D68 1.62724 -0.00001 0.01105 -0.00302 0.00803 1.63528 D69 1.72438 -0.00022 0.00985 -0.00745 0.00240 1.72678 D70 -2.44762 -0.00005 0.01023 -0.00559 0.00464 -2.44298 D71 -0.44596 0.00001 0.00973 -0.00514 0.00459 -0.44137 D72 -0.40632 0.00003 0.01076 -0.00560 0.00516 -0.40116 D73 1.70486 0.00020 0.01114 -0.00374 0.00740 1.71226 D74 -2.57667 0.00027 0.01064 -0.00329 0.00735 -2.56932 D75 -3.14073 -0.00018 -0.00727 0.00525 -0.00201 3.14044 D76 -0.99264 -0.00028 -0.00824 0.00446 -0.00378 -0.99641 D77 1.00314 -0.00013 -0.00820 0.00659 -0.00160 1.00154 D78 -1.04299 0.00020 -0.00751 0.00447 -0.00304 -1.04603 D79 1.10510 0.00010 -0.00848 0.00367 -0.00481 1.10030 D80 3.10088 0.00024 -0.00844 0.00581 -0.00263 3.09826 D81 1.09132 0.00002 -0.00870 0.00281 -0.00590 1.08543 D82 -3.04377 -0.00008 -0.00967 0.00202 -0.00766 -3.05142 D83 -1.04799 0.00006 -0.00963 0.00415 -0.00548 -1.05347 D84 -3.06251 0.00003 0.00069 -0.00321 -0.00251 -3.06503 D85 -0.96472 0.00001 0.00047 -0.00441 -0.00395 -0.96867 D86 1.15153 -0.00008 -0.00032 -0.00578 -0.00610 1.14543 D87 1.12576 -0.00004 0.00161 -0.00352 -0.00190 1.12386 D88 -3.05963 -0.00006 0.00139 -0.00472 -0.00334 -3.06297 D89 -0.94338 -0.00015 0.00060 -0.00610 -0.00549 -0.94887 D90 -0.90303 -0.00001 0.00084 -0.00445 -0.00361 -0.90664 D91 1.19476 -0.00003 0.00062 -0.00566 -0.00504 1.18972 D92 -2.97217 -0.00012 -0.00017 -0.00703 -0.00720 -2.97937 D93 -1.00920 0.00005 -0.00072 -0.00169 -0.00241 -1.01161 D94 1.10329 -0.00004 -0.00081 -0.00268 -0.00349 1.09980 D95 -3.09180 0.00001 -0.00048 -0.00206 -0.00253 -3.09434 D96 -3.13438 0.00010 0.00040 -0.00136 -0.00096 -3.13533 D97 -1.02189 0.00000 0.00031 -0.00235 -0.00204 -1.02393 D98 1.06621 0.00006 0.00064 -0.00173 -0.00108 1.06512 D99 1.11923 -0.00002 0.00034 -0.00221 -0.00187 1.11735 D100 -3.05147 -0.00012 0.00024 -0.00320 -0.00296 -3.05442 D101 -0.96338 -0.00007 0.00058 -0.00258 -0.00200 -0.96537 D102 3.13553 -0.00004 -0.00112 -0.00682 -0.00793 3.12759 D103 -0.00131 0.00007 -0.00300 0.00171 -0.00130 -0.00260 D104 3.10379 0.00006 0.00883 0.01717 0.02600 3.12979 D105 -1.05855 0.00011 0.00966 0.01824 0.02790 -1.03065 D106 0.97926 0.00004 0.00861 0.01834 0.02696 1.00621 D107 -1.05415 0.00002 -0.00417 -0.00061 -0.00478 -1.05893 D108 1.04991 0.00003 -0.00441 -0.00038 -0.00479 1.04512 D109 3.14064 -0.00001 -0.00413 -0.00080 -0.00493 3.13571 D110 -3.13619 -0.00006 -0.00540 -0.00188 -0.00728 3.13971 D111 -1.03213 -0.00005 -0.00563 -0.00166 -0.00729 -1.03942 D112 1.05859 -0.00009 -0.00536 -0.00207 -0.00743 1.05116 D113 1.03202 0.00001 -0.00352 -0.00160 -0.00511 1.02690 D114 3.13608 0.00002 -0.00375 -0.00137 -0.00512 3.13095 D115 -1.05638 -0.00002 -0.00347 -0.00179 -0.00526 -1.06164 D116 -0.12655 0.00007 -0.00969 -0.00964 -0.01930 -0.14585 D117 3.02792 -0.00019 -0.01414 -0.01562 -0.02976 2.99816 D118 -3.04126 0.00029 0.00686 0.02350 0.03037 -3.01089 D119 0.11321 0.00003 0.00241 0.01752 0.01991 0.13312 D120 2.97501 0.00005 -0.01749 -0.04606 -0.06356 2.91144 D121 -1.22771 -0.00001 -0.01884 -0.04943 -0.06828 -1.29599 D122 0.86646 -0.00005 -0.01879 -0.04947 -0.06827 0.79819 D123 -0.15371 -0.00020 -0.02199 -0.05204 -0.07402 -0.22773 D124 1.92676 -0.00026 -0.02334 -0.05542 -0.07874 1.84802 D125 -2.26226 -0.00030 -0.02329 -0.05545 -0.07873 -2.34099 Item Value Threshold Converged? Maximum Force 0.001283 0.000450 NO RMS Force 0.000217 0.000300 YES Maximum Displacement 0.163382 0.001800 NO RMS Displacement 0.030154 0.001200 NO Predicted change in Energy=-7.070325D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.099676 0.082807 0.016105 2 6 0 0.001247 0.218543 1.555142 3 6 0 1.425389 0.184276 2.149192 4 6 0 2.357237 1.141141 1.438295 5 6 0 2.069738 1.644476 0.227800 6 6 0 0.829330 1.310876 -0.567955 7 8 0 1.088149 1.227163 -1.962619 8 6 0 2.007557 0.205628 -2.419485 9 6 0 1.241342 -0.785571 -3.323474 10 6 0 1.659710 -2.252821 -3.157199 11 1 0 1.135347 -2.889201 -3.878942 12 1 0 2.734332 -2.398540 -3.310410 13 1 0 1.402494 -2.616049 -2.156283 14 1 0 0.179031 -0.686813 -3.081453 15 1 0 1.347968 -0.475694 -4.372017 16 6 0 3.160163 0.931801 -3.127979 17 6 0 4.256656 0.022049 -3.691869 18 1 0 4.706185 -0.599548 -2.908205 19 1 0 3.877440 -0.646257 -4.472282 20 1 0 5.058198 0.622723 -4.135161 21 1 0 2.724236 1.536769 -3.933864 22 1 0 3.606502 1.638494 -2.418687 23 1 0 2.409086 -0.334064 -1.550059 24 1 0 0.146605 2.173409 -0.498079 25 1 0 2.760530 2.346226 -0.231048 26 6 0 3.642381 1.563592 2.072278 27 8 0 4.445593 2.336616 1.585422 28 8 0 3.825262 0.964862 3.272210 29 6 0 5.053467 1.296565 3.958934 30 6 0 5.058263 0.544012 5.276146 31 1 0 4.207422 0.839054 5.898345 32 1 0 5.006284 -0.536638 5.111306 33 1 0 5.979057 0.764580 5.826317 34 1 0 5.898048 1.017720 3.321268 35 1 0 5.094187 2.380424 4.102577 36 1 0 1.818224 -0.842012 2.093535 37 1 0 1.385104 0.427927 3.216909 38 1 0 -0.428607 1.207352 1.782891 39 7 0 -0.919222 -0.779577 2.097140 40 1 0 -0.682686 -1.705866 1.742707 41 1 0 -0.840733 -0.808991 3.112566 42 1 0 0.677685 -0.821196 -0.200631 43 7 0 -1.182666 -0.113267 -0.635072 44 1 0 -1.792672 0.687378 -0.732475 45 6 0 -1.712352 -1.359935 -0.823384 46 8 0 -1.079901 -2.388728 -0.594270 47 6 0 -3.142112 -1.377162 -1.340903 48 1 0 -3.381229 -2.387001 -1.675193 49 1 0 -3.834496 -1.099207 -0.537449 50 1 0 -3.284486 -0.673975 -2.168744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548143 0.000000 3 C 2.513537 1.543454 0.000000 4 C 2.870414 2.532890 1.513045 0.000000 5 C 2.522850 2.841440 2.497822 1.342125 0.000000 6 C 1.543267 2.527143 3.001233 2.527518 1.511002 7 O 2.490377 3.817501 4.255389 3.631006 2.436309 8 C 3.096320 4.452315 4.605669 3.984963 3.013680 9 C 3.634594 5.132931 5.560985 5.256604 4.382113 10 C 4.237773 5.573536 5.843983 5.755353 5.178345 11 H 5.007679 6.361881 6.772650 6.783044 6.188105 12 H 4.915710 6.163804 6.179930 5.934792 5.413557 13 H 3.701410 4.875765 5.136095 5.286682 4.927590 14 H 3.192723 4.727504 5.447188 5.339862 4.467755 15 H 4.596279 6.117748 6.554977 6.114942 5.116091 16 C 4.469076 5.693779 5.605067 4.641054 3.599748 17 C 5.570750 6.758569 6.493103 5.583793 4.772702 18 H 5.498829 6.536603 6.079084 5.238284 4.671297 19 H 5.911739 7.218213 7.109589 6.359303 5.532270 20 H 6.489334 7.623363 7.272044 6.215091 5.386121 21 H 4.960301 6.267502 6.365517 5.399195 4.214192 22 H 4.543810 5.550266 5.266643 4.084646 3.060322 23 H 2.821352 3.968040 3.862744 3.333044 2.681522 24 H 2.153417 2.838723 3.549645 3.114806 2.122525 25 H 3.502042 3.915502 3.481691 2.097995 1.086365 26 C 4.355609 3.915922 2.612179 1.493986 2.425252 27 O 5.140954 4.923349 3.751271 2.410817 2.822566 28 O 5.025956 4.257747 2.762223 2.355720 3.579410 29 C 6.446639 5.697831 4.204201 3.694244 4.790099 30 C 7.243503 6.286909 4.806769 4.730878 5.968928 31 H 7.214307 6.077858 4.714296 4.838025 6.113385 32 H 7.100675 6.186033 4.702834 4.829431 6.101573 33 H 8.294003 7.367177 5.881657 5.702114 6.884793 34 H 6.739383 6.207266 4.698199 4.012252 4.961686 35 H 6.850068 6.091075 4.700942 4.015609 4.970192 36 H 2.850336 2.171647 1.100311 2.157028 3.118790 37 H 3.466494 2.172642 1.095905 2.148763 3.299013 38 H 2.159911 1.101992 2.148991 2.807856 2.975082 39 N 2.472360 1.461940 2.535532 3.854662 4.278358 40 H 2.606261 2.050925 2.860393 4.176033 4.592992 41 H 3.356745 2.047028 2.655179 4.102829 4.776213 42 H 1.094665 2.149736 2.663025 3.059043 2.863722 43 N 1.451509 2.511730 3.826566 4.289907 3.796359 44 H 2.122936 2.944680 4.348912 4.705305 4.093456 45 C 2.463674 3.329474 4.589794 5.285085 4.943246 46 O 2.805788 3.547777 4.519228 5.329655 5.182930 47 C 3.805544 4.562242 5.956586 6.656473 6.225311 48 H 4.590985 5.353977 6.658901 7.421023 7.041820 49 H 4.145032 4.563806 6.044151 6.874611 6.555409 50 H 4.098638 5.045785 6.447021 6.937897 6.307642 6 7 8 9 10 6 C 0.000000 7 O 1.420945 0.000000 8 C 2.457226 1.448300 0.000000 9 C 3.486794 2.434439 1.544913 0.000000 10 C 4.482594 3.723438 2.590210 1.534764 0.000000 11 H 5.356952 4.540813 3.531109 2.178311 1.095833 12 H 4.990979 4.203830 2.846690 2.197922 1.095227 13 H 4.274582 3.860907 2.897799 2.176914 1.095412 14 H 3.275870 2.396162 2.139664 1.093999 2.156508 15 H 4.234585 2.961829 2.170631 1.098561 2.175120 16 C 3.482844 2.395526 1.535510 2.582529 3.520515 17 C 4.813157 3.805528 2.590581 3.143260 3.493571 18 H 4.914925 4.161873 2.858277 3.494594 3.475100 19 H 5.325891 4.193836 2.904504 2.878920 3.037897 20 H 5.575109 4.565805 3.524758 4.148556 4.557947 21 H 3.869243 2.580396 2.139839 2.822200 4.012158 22 H 3.353391 2.592160 2.147028 3.505526 4.413358 23 H 2.483140 2.086267 1.099270 2.170826 2.612679 24 H 1.102252 1.981606 3.320709 4.235194 5.380698 25 H 2.216977 2.654712 3.152520 4.656091 5.561061 26 C 3.866258 4.787241 4.969170 6.355918 6.770777 27 O 4.332035 5.009182 5.150185 6.641726 7.163555 28 O 4.882848 5.913039 6.022947 7.296829 7.508689 29 C 6.191628 7.126946 7.152059 8.479449 8.646102 30 C 7.254342 8.284215 8.285171 9.502113 9.512821 31 H 7.310756 8.466123 8.627104 9.822371 9.902192 32 H 7.287953 8.276666 8.139787 9.240253 9.083668 33 H 8.228294 9.208826 9.169432 10.419576 10.414654 34 H 6.395615 7.148319 6.982239 8.312001 8.404195 35 H 6.414577 7.359684 7.536200 8.945064 9.271836 36 H 3.563196 4.611603 4.636890 5.447932 5.439276 37 H 3.926026 5.249235 5.675016 6.653560 6.920337 38 H 2.668257 4.041012 4.959668 5.730221 6.382660 39 N 3.811844 4.953604 5.471432 5.835335 6.035679 40 H 4.089753 5.046579 5.311785 5.496819 5.458485 41 H 4.563899 5.798621 6.304427 6.764480 6.902667 42 H 2.168791 2.732921 2.783207 3.173504 3.428588 43 N 2.465931 2.952242 3.669243 3.681754 4.360953 44 H 2.700132 3.178640 4.185670 4.253011 5.142276 45 C 3.695757 3.979163 4.340075 3.912116 4.196992 46 O 4.163283 4.432549 4.426567 3.925154 3.754003 47 C 4.857504 5.006410 5.494329 4.847188 5.207994 48 H 5.712187 5.755010 6.026169 5.162322 5.255988 49 H 5.249829 5.628103 6.274890 5.798658 6.195177 50 H 4.840004 4.772499 5.370502 4.672149 5.283452 11 12 13 14 15 11 H 0.000000 12 H 1.766559 0.000000 13 H 1.764520 1.775701 0.000000 14 H 2.530029 3.084153 2.464702 0.000000 15 H 2.472519 2.597374 3.081164 1.754008 0.000000 16 C 4.389064 3.362408 4.076866 3.392525 2.610119 17 C 4.272347 2.884828 4.178975 4.183554 3.028335 18 H 4.351520 2.699323 3.942847 4.531308 3.665474 19 H 3.591925 2.393144 3.920369 3.951491 2.537197 20 H 5.271434 3.899820 5.269703 5.160567 3.876651 21 H 4.702850 3.984402 4.706665 3.485541 2.477115 22 H 5.360875 4.225340 4.798713 4.194505 3.658725 23 H 3.684404 2.732524 2.566748 2.728140 3.018191 24 H 6.167485 5.958881 5.221667 3.854315 4.844421 25 H 6.584683 5.656498 5.493175 4.897782 5.206360 26 C 7.844081 6.745100 6.353521 6.604549 7.138064 27 O 8.253858 7.022769 6.913010 7.008880 7.279797 28 O 8.557361 7.472181 6.939833 7.509466 8.163725 29 C 9.711056 8.477946 8.126134 8.789822 9.288508 30 C 10.535268 9.369537 8.865193 9.755578 10.387163 31 H 10.905635 9.871838 9.202304 9.959567 10.741758 32 H 10.066940 8.919291 8.374313 9.510322 10.164665 33 H 11.445684 10.198693 9.802830 10.728243 11.269040 34 H 9.475779 8.103030 7.963533 8.752567 9.062017 35 H 10.351136 9.130159 8.818542 9.229138 9.695891 36 H 6.350417 5.697777 4.623960 5.430612 6.492973 37 H 7.836889 7.239836 6.175540 6.508965 7.642625 38 H 7.161289 6.996311 5.786918 5.255371 6.623576 39 N 6.662232 6.723920 5.182143 5.294582 6.861669 40 H 6.025651 6.139203 4.514259 5.005352 6.559477 41 H 7.557338 7.520796 6.004856 6.278592 7.805157 42 H 4.244535 4.048276 2.751622 2.926748 4.238999 43 N 4.858157 5.265243 3.906540 2.857963 4.527717 44 H 5.591554 6.054950 4.811336 3.360612 4.945971 45 C 4.447975 5.199712 3.613407 3.021473 4.768673 46 O 3.993353 4.682509 2.941742 3.266114 4.881150 47 C 5.198515 6.281303 4.780494 3.812621 5.491914 48 H 5.050562 6.330415 4.813306 4.188514 5.769858 49 H 6.250520 7.247558 5.687486 4.769741 6.476930 50 H 5.231341 6.364251 5.073419 3.581780 5.133552 16 17 18 19 20 16 C 0.000000 17 C 1.532292 0.000000 18 H 2.187124 1.096625 0.000000 19 H 2.193605 1.095209 1.770689 0.000000 20 H 2.170825 1.095347 1.767280 1.765828 0.000000 21 H 1.097938 2.168237 3.089327 2.526930 2.514632 22 H 1.096235 2.157913 2.541212 3.083950 2.466879 23 H 2.157861 2.850909 2.681736 3.285258 3.823086 24 H 4.188018 5.632155 5.855575 6.137095 6.305294 25 H 3.248464 4.429162 4.430612 5.309473 4.846838 26 C 5.260644 5.998257 5.533178 6.911581 6.435998 27 O 5.083501 5.765650 5.374165 6.776142 6.003148 28 O 6.434740 7.040838 6.435910 7.910474 7.517070 29 C 7.344522 7.797056 7.132563 8.731724 8.122097 30 C 8.624529 9.018887 8.271354 9.891559 9.411636 31 H 9.087347 9.625078 8.937206 10.481648 10.071835 32 H 8.570315 8.852681 8.025371 9.650465 9.319011 33 H 9.389012 9.701230 8.931568 10.605112 10.004956 34 H 7.006868 7.271150 6.545413 8.221381 7.513967 35 H 7.623641 8.186378 7.627702 9.174393 8.423250 36 H 5.675511 6.337464 5.780702 6.883942 7.172136 37 H 6.607748 7.492781 7.042890 8.154095 8.220857 38 H 6.088665 7.302714 7.185913 7.816975 8.091363 39 N 6.846318 7.806724 7.532004 8.135297 8.748575 40 H 6.741540 7.544363 7.203808 7.780978 8.539871 41 H 7.614586 8.542502 8.189129 8.934067 9.453926 42 H 4.219605 5.070389 4.858898 5.340041 6.062534 43 N 5.115360 6.240877 6.331047 6.372827 7.193099 44 H 5.507155 6.767205 6.973172 6.922060 7.649632 45 C 5.857014 6.765142 6.791339 6.713387 7.793532 46 O 5.951784 6.624637 6.483383 6.530728 7.699545 47 C 6.945762 7.888384 8.040950 7.721001 8.891147 48 H 7.477622 8.258801 8.373862 7.971334 9.291598 49 H 7.730530 8.756388 8.877690 8.669604 9.746208 50 H 6.710599 7.724842 8.025158 7.523313 8.668828 21 22 23 24 25 21 H 0.000000 22 H 1.756275 0.000000 23 H 3.046615 2.465625 0.000000 24 H 4.342132 3.993214 3.537358 0.000000 25 H 3.790433 2.449963 3.007866 2.633206 0.000000 26 C 6.075974 4.491733 4.271234 4.381674 2.587565 27 O 5.836552 4.150221 4.594685 4.780053 2.477719 28 O 7.312103 5.734801 5.191054 5.404460 3.913393 29 C 8.232817 6.548639 6.324612 6.686638 4.890327 30 C 9.552881 7.906703 7.374703 7.753773 6.233518 31 H 9.967897 8.376946 7.751705 7.693177 6.475687 32 H 9.556247 7.961871 7.152640 7.901015 6.472640 33 H 10.317522 8.623968 8.268169 8.717813 7.039331 34 H 7.935958 6.211572 6.142476 7.000152 4.922184 35 H 8.420974 6.729825 6.821327 6.759250 4.922137 36 H 6.542859 5.450780 3.725977 4.313182 4.056660 37 H 7.359101 6.177380 4.934891 4.287392 4.178526 38 H 6.536836 5.841339 4.640799 2.543021 3.939997 39 N 7.417092 6.835345 4.957638 4.073239 5.360194 40 H 7.371924 6.848290 4.720509 4.556053 5.671939 41 H 8.237947 7.507519 5.703240 4.786053 5.839884 42 H 4.866765 4.421292 2.248556 3.055844 3.791007 43 N 5.372944 5.402414 3.713035 2.648511 4.664883 44 H 5.601145 5.735767 4.400745 2.454389 4.871843 45 C 6.144046 6.310767 4.308911 4.005753 5.838935 46 O 6.405769 6.442778 4.160313 4.725110 6.107425 47 C 7.044748 7.469912 5.652220 4.912490 7.066581 48 H 7.600939 8.098505 6.144750 5.884602 7.887344 49 H 7.842256 8.148774 6.371274 5.153710 7.447097 50 H 6.641369 7.272943 5.737165 4.761418 7.029829 26 27 28 29 30 26 C 0.000000 27 O 1.216448 0.000000 28 O 1.353425 2.260924 0.000000 29 C 2.371063 2.661725 1.445719 0.000000 30 C 3.648155 4.148523 2.390223 1.517038 0.000000 31 H 3.934846 4.571731 2.656775 2.164814 1.094583 32 H 3.937878 4.582775 2.651714 2.165830 1.094385 33 H 4.493470 4.775772 3.346999 2.151009 1.095079 34 H 2.635524 2.619595 2.074040 1.094390 2.179722 35 H 2.626227 2.599743 2.074487 1.094094 2.179671 36 H 3.019094 4.155108 2.946569 4.303489 4.748466 37 H 2.774025 3.958717 2.499146 3.842138 4.212604 38 H 4.096778 5.007200 4.513566 5.898836 6.538241 39 N 5.128282 6.225251 5.189796 6.591635 6.898427 40 H 5.431775 6.531895 5.458367 6.843224 7.106733 41 H 5.177804 6.338158 4.994352 6.315956 6.427274 42 H 4.432014 5.230573 5.015762 6.397997 7.144813 43 N 5.781235 6.527619 6.442714 7.872857 8.621120 44 H 6.178527 6.856281 6.904759 8.321662 9.113693 45 C 6.753150 7.575428 7.269370 8.700797 9.309700 46 O 6.710534 7.590193 7.089208 8.481230 8.985534 47 C 8.144150 8.940290 8.678145 10.119516 10.710855 48 H 8.887172 9.705839 9.361907 10.791485 11.319761 49 H 8.354931 9.212564 8.800329 10.244661 10.750778 50 H 8.424634 9.105577 9.101554 10.533419 11.247726 31 32 33 34 35 31 H 0.000000 32 H 1.774863 0.000000 33 H 1.774661 1.775020 0.000000 34 H 3.087307 2.532886 2.519109 0.000000 35 H 2.527243 3.087801 2.522940 1.764540 0.000000 36 H 4.796959 4.400445 5.816125 4.648752 5.015204 37 H 3.914665 4.199055 5.294029 4.552517 4.284151 38 H 6.210102 6.607412 7.589696 6.513765 6.103957 39 N 6.584193 6.652506 7.992335 7.155693 7.082970 40 H 6.903557 6.714085 8.194985 7.294919 7.459156 41 H 5.996706 6.185203 7.506670 6.985099 6.809975 42 H 7.239681 6.858164 8.181890 6.560303 6.947910 43 N 8.523233 8.455957 9.685578 8.189522 8.250012 44 H 8.943819 9.048414 10.169733 8.699951 8.583295 45 C 9.222847 9.002135 10.387004 8.986077 9.196975 46 O 8.973763 8.545495 10.049685 8.696385 9.106292 47 C 10.551491 10.427552 11.796262 10.449679 10.563500 48 H 11.196139 10.946725 12.402421 11.075276 11.311217 49 H 10.480875 10.506394 11.843860 10.681456 10.647021 50 H 11.112869 11.034258 12.320862 10.831482 10.902338 36 37 38 39 40 36 H 0.000000 37 H 1.749944 0.000000 38 H 3.056901 2.439972 0.000000 39 N 2.738160 2.832290 2.070591 0.000000 40 H 2.669059 3.316941 2.924553 1.019599 0.000000 41 H 2.847730 2.548569 2.450209 1.018879 1.644955 42 H 2.562121 3.706795 3.045201 2.798499 2.531761 43 N 4.120887 4.660911 2.856429 2.824599 2.905200 44 H 4.833626 5.075747 2.908283 3.304783 3.617487 45 C 4.608865 5.395799 3.877065 3.081450 2.786522 46 O 4.244498 5.341806 4.359688 3.139885 2.466890 47 C 6.056954 6.672907 4.878618 4.137450 3.957963 48 H 6.604894 7.387450 5.796179 4.782864 4.407734 49 H 6.240311 6.608447 4.722740 3.942340 3.937138 50 H 6.650783 7.212802 5.225979 4.878872 4.809741 41 42 43 44 45 41 H 0.000000 42 H 3.644587 0.000000 43 N 3.826975 2.037353 0.000000 44 H 4.234341 2.943012 1.011250 0.000000 45 C 4.068778 2.527912 1.367556 2.050903 0.000000 46 O 4.036509 2.387722 2.278146 3.160628 1.229188 47 C 5.045052 4.024943 2.436197 2.540373 1.520637 48 H 5.645075 4.593567 3.329474 3.586647 2.136725 49 H 4.729635 4.533268 2.830868 2.720104 2.157135 50 H 5.820858 4.426504 2.661614 2.478237 2.179940 46 47 48 49 50 46 O 0.000000 47 C 2.415251 0.000000 48 H 2.542539 1.090276 0.000000 49 H 3.042020 1.096446 1.777168 0.000000 50 H 3.206172 1.095473 1.785331 1.773262 0.000000 Stoichiometry C16H28N2O4 Framework group C1[X(C16H28N2O4)] Deg. of freedom 144 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.966108 -1.032491 -0.425873 2 6 0 -0.143263 -2.112186 -0.443184 3 6 0 -1.442525 -1.498898 0.120772 4 6 0 -1.770688 -0.173277 -0.530645 5 6 0 -0.852289 0.529990 -1.211276 6 6 0 0.589695 0.114355 -1.387504 7 8 0 1.479563 1.221581 -1.351889 8 6 0 1.549226 1.993866 -0.128657 9 6 0 2.971699 1.866189 0.460432 10 6 0 3.020862 1.776706 1.991796 11 1 0 4.057812 1.766576 2.346029 12 1 0 2.517080 2.621284 2.473890 13 1 0 2.549439 0.850990 2.339267 14 1 0 3.416410 0.961836 0.034743 15 1 0 3.585963 2.706084 0.108166 16 6 0 1.151220 3.432295 -0.489634 17 6 0 1.158328 4.424389 0.678106 18 1 0 0.488506 4.101760 1.484230 19 1 0 2.158690 4.551557 1.105408 20 1 0 0.817375 5.409543 0.341940 21 1 0 1.833868 3.776460 -1.277676 22 1 0 0.150745 3.408238 -0.937072 23 1 0 0.821976 1.594684 0.592561 24 1 0 0.705466 -0.258348 -2.418352 25 1 0 -1.143392 1.465433 -1.680736 26 6 0 -3.147206 0.399932 -0.437784 27 8 0 -3.507436 1.448124 -0.939056 28 8 0 -3.965906 -0.389118 0.296306 29 6 0 -5.319793 0.090740 0.460104 30 6 0 -6.070601 -0.933672 1.289726 31 1 0 -6.091918 -1.905256 0.786058 32 1 0 -5.602663 -1.064108 2.270389 33 1 0 -7.103367 -0.602984 1.442169 34 1 0 -5.288002 1.071304 0.945052 35 1 0 -5.766199 0.227978 -0.529305 36 1 0 -1.343290 -1.374146 1.209475 37 1 0 -2.272900 -2.199675 -0.022041 38 1 0 -0.335248 -2.386228 -1.493151 39 7 0 0.313976 -3.323883 0.235044 40 1 0 0.699271 -3.091200 1.149915 41 1 0 -0.471208 -3.956063 0.383191 42 1 0 1.034462 -0.643808 0.595178 43 7 0 2.287542 -1.549382 -0.731675 44 1 0 2.499611 -1.769248 -1.695683 45 6 0 3.113958 -2.037267 0.242602 46 8 0 2.857921 -1.932989 1.440298 47 6 0 4.375477 -2.715761 -0.267840 48 1 0 5.061922 -2.852811 0.568051 49 1 0 4.128905 -3.699050 -0.685618 50 1 0 4.865661 -2.128197 -1.051772 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3320024 0.1742596 0.1302698 Standard basis: 6-31G(d) (6D, 7F) There are 386 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 386 basis functions, 728 primitive gaussians, 386 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1969.3083754505 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 386 RedAO= T NBF= 386 NBsUse= 386 1.00D-06 NBFU= 386 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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) = -1036.97350187 A.U. after 11 cycles Convg = 0.8361D-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 0.000079298 0.000002602 0.000049704 2 6 0.000133868 0.000224595 -0.000512948 3 6 -0.000162557 0.000010141 -0.000083945 4 6 -0.000729588 -0.000292301 -0.000017247 5 6 -0.000632941 -0.000088389 -0.000216395 6 6 0.000257961 -0.000081543 -0.000262126 7 8 0.000565454 -0.000063416 -0.000007799 8 6 -0.000364576 0.000335864 0.000061177 9 6 -0.000141517 -0.000414089 -0.000096952 10 6 -0.000277832 0.000258439 -0.000243767 11 1 -0.000221844 -0.000013939 0.000060809 12 1 0.000237923 0.000032692 0.000031310 13 1 0.000052382 -0.000238941 0.000184702 14 1 0.000026591 -0.000192265 -0.000133922 15 1 0.000172980 -0.000023450 -0.000201104 16 6 -0.000313767 0.000087176 -0.000035507 17 6 -0.000062505 0.000041527 0.000029754 18 1 0.000067506 -0.000139649 0.000199739 19 1 -0.000114208 -0.000008648 -0.000079990 20 1 0.000193574 0.000054319 -0.000097119 21 1 -0.000021201 0.000162527 -0.000165902 22 1 0.000139189 0.000193634 0.000192737 23 1 0.000185826 -0.000023304 0.000283447 24 1 0.000054340 0.000155201 0.000141845 25 1 0.000351513 0.000087091 -0.000063450 26 6 0.000645093 0.000042271 -0.000547695 27 8 -0.000384289 -0.000208836 0.000457155 28 8 0.000230374 0.000195878 0.000234889 29 6 -0.000185729 -0.000373598 0.000183492 30 6 -0.000130191 0.000186424 -0.000073852 31 1 -0.000145173 0.000020045 0.000133787 32 1 0.000014638 -0.000219594 -0.000111953 33 1 0.000207812 0.000049260 0.000088829 34 1 0.000206081 -0.000087354 -0.000175157 35 1 -0.000008456 0.000386868 0.000027109 36 1 0.000131130 -0.000141830 -0.000070163 37 1 0.000051312 0.000032192 0.000316860 38 1 0.000026278 0.000248762 0.000143420 39 7 0.000064161 -0.000306336 -0.000077980 40 1 0.000222810 -0.000026310 0.000242330 41 1 -0.000186041 0.000062537 -0.000109521 42 1 0.000045440 0.000047829 -0.000036034 43 7 0.000027676 0.000146073 -0.000014510 44 1 -0.000175184 0.000025895 0.000085571 45 6 -0.000057430 -0.000149957 0.000523699 46 8 -0.000303930 0.000190662 0.000051308 47 6 0.000262863 0.000057556 -0.000265751 48 1 -0.000127169 -0.000253785 -0.000254945 49 1 0.000175394 -0.000163523 0.000363550 50 1 -0.000083340 0.000172995 -0.000131487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000729588 RMS 0.000216495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000691920 RMS 0.000158998 Search for a local minimum. Step number 9 out of a maximum of 277 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -9.90D-05 DEPred=-7.07D-05 R= 1.40D+00 SS= 1.41D+00 RLast= 2.22D-01 DXNew= 1.4964D+00 6.6747D-01 Trust test= 1.40D+00 RLast= 2.22D-01 DXMaxT set to 8.90D-01 ITU= 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00088 0.00235 0.00252 0.00277 0.00319 Eigenvalues --- 0.00328 0.00491 0.00669 0.00900 0.01049 Eigenvalues --- 0.01220 0.01277 0.01369 0.01385 0.01519 Eigenvalues --- 0.01764 0.01813 0.02021 0.02057 0.02555 Eigenvalues --- 0.02598 0.03088 0.03183 0.03250 0.03430 Eigenvalues --- 0.03826 0.04062 0.04159 0.04477 0.04537 Eigenvalues --- 0.04715 0.04738 0.04864 0.04883 0.05266 Eigenvalues --- 0.05304 0.05323 0.05343 0.05492 0.05499 Eigenvalues --- 0.05529 0.05539 0.05550 0.05636 0.05766 Eigenvalues --- 0.05836 0.06339 0.07117 0.07414 0.07749 Eigenvalues --- 0.08003 0.08570 0.08725 0.09301 0.09479 Eigenvalues --- 0.11280 0.12356 0.12470 0.12642 0.13637 Eigenvalues --- 0.15297 0.15618 0.15821 0.15911 0.15995 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16022 0.16044 0.16092 Eigenvalues --- 0.16173 0.16637 0.17039 0.18193 0.19336 Eigenvalues --- 0.19808 0.21377 0.21782 0.21956 0.22088 Eigenvalues --- 0.23014 0.24507 0.24703 0.24925 0.25008 Eigenvalues --- 0.25303 0.26305 0.26630 0.27367 0.27693 Eigenvalues --- 0.28090 0.28301 0.28747 0.28947 0.29134 Eigenvalues --- 0.29688 0.30479 0.30732 0.30765 0.31341 Eigenvalues --- 0.31673 0.31755 0.31868 0.31906 0.31963 Eigenvalues --- 0.31984 0.32013 0.32024 0.32040 0.32076 Eigenvalues --- 0.32107 0.32117 0.32132 0.32153 0.32178 Eigenvalues --- 0.32192 0.32203 0.32219 0.32227 0.32265 Eigenvalues --- 0.32301 0.32457 0.33182 0.34162 0.38083 Eigenvalues --- 0.39084 0.39474 0.40674 0.42491 0.44083 Eigenvalues --- 0.44379 0.44653 0.46216 0.47879 0.49529 Eigenvalues --- 0.51487 0.54529 0.99374 1.01653 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.52232458D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.20062 0.28862 -0.45161 -0.15243 0.11481 Iteration 1 RMS(Cart)= 0.03288621 RMS(Int)= 0.00091820 Iteration 2 RMS(Cart)= 0.00103636 RMS(Int)= 0.00006142 Iteration 3 RMS(Cart)= 0.00000123 RMS(Int)= 0.00006141 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006141 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92557 -0.00023 -0.00256 -0.00071 -0.00327 2.92230 R2 2.91635 0.00020 0.00077 0.00068 0.00145 2.91780 R3 2.06862 -0.00001 -0.00044 -0.00020 -0.00064 2.06798 R4 2.74295 0.00008 0.00045 0.00059 0.00104 2.74399 R5 2.91671 -0.00018 0.00019 -0.00044 -0.00024 2.91646 R6 2.08246 0.00024 -0.00024 0.00027 0.00004 2.08250 R7 2.76267 0.00014 0.00082 0.00096 0.00178 2.76445 R8 2.85924 -0.00030 0.00074 -0.00038 0.00037 2.85961 R9 2.07929 0.00018 -0.00041 0.00008 -0.00033 2.07896 R10 2.07096 0.00031 -0.00059 0.00054 -0.00005 2.07091 R11 2.53625 0.00024 0.00029 0.00023 0.00052 2.53677 R12 2.82322 0.00048 -0.00199 0.00004 -0.00195 2.82128 R13 2.85538 -0.00025 -0.00041 -0.00093 -0.00135 2.85403 R14 2.05293 0.00031 -0.00054 0.00042 -0.00012 2.05281 R15 2.68520 0.00004 0.00095 -0.00105 -0.00010 2.68509 R16 2.08295 0.00010 -0.00023 0.00004 -0.00019 2.08276 R17 2.73689 -0.00035 0.00042 -0.00101 -0.00059 2.73630 R18 2.91946 0.00069 0.00036 0.00172 0.00208 2.92155 R19 2.90169 0.00008 -0.00030 0.00012 -0.00018 2.90151 R20 2.07732 0.00030 -0.00063 0.00042 -0.00021 2.07711 R21 2.90028 -0.00009 0.00013 -0.00002 0.00011 2.90039 R22 2.06736 -0.00007 -0.00049 -0.00006 -0.00055 2.06681 R23 2.07598 0.00020 -0.00039 0.00014 -0.00025 2.07573 R24 2.07082 0.00007 -0.00032 -0.00004 -0.00036 2.07047 R25 2.06968 0.00022 -0.00026 0.00029 0.00003 2.06971 R26 2.07003 0.00024 -0.00048 0.00022 -0.00026 2.06977 R27 2.89561 0.00007 -0.00018 0.00031 0.00013 2.89574 R28 2.07480 0.00022 -0.00041 0.00023 -0.00018 2.07463 R29 2.07158 0.00031 -0.00073 0.00039 -0.00034 2.07124 R30 2.07232 0.00025 -0.00052 0.00030 -0.00021 2.07211 R31 2.06964 0.00010 -0.00039 0.00001 -0.00038 2.06927 R32 2.06991 0.00021 -0.00038 0.00018 -0.00020 2.06970 R33 2.29875 -0.00057 0.00015 0.00004 0.00019 2.29895 R34 2.55760 0.00022 -0.00012 0.00052 0.00041 2.55801 R35 2.73201 -0.00001 -0.00043 -0.00022 -0.00065 2.73136 R36 2.86679 0.00001 0.00020 -0.00006 0.00014 2.86692 R37 2.06810 0.00028 -0.00043 0.00016 -0.00027 2.06782 R38 2.06754 0.00039 -0.00035 0.00063 0.00027 2.06781 R39 2.06846 0.00019 -0.00034 0.00018 -0.00016 2.06830 R40 2.06809 0.00023 -0.00051 0.00027 -0.00024 2.06785 R41 2.06940 0.00023 -0.00045 0.00021 -0.00024 2.06916 R42 1.92676 -0.00001 0.00020 0.00002 0.00023 1.92699 R43 1.92540 -0.00012 0.00007 -0.00010 -0.00003 1.92537 R44 1.91099 0.00012 0.00007 0.00031 0.00039 1.91137 R45 2.58431 0.00015 0.00105 0.00063 0.00168 2.58598 R46 2.32283 -0.00031 -0.00008 -0.00008 -0.00015 2.32268 R47 2.87359 -0.00011 -0.00013 -0.00053 -0.00066 2.87293 R48 2.06032 0.00034 -0.00016 0.00044 0.00028 2.06061 R49 2.07198 0.00012 -0.00038 0.00022 -0.00016 2.07182 R50 2.07014 0.00022 -0.00071 0.00001 -0.00070 2.06945 A1 1.91402 0.00008 0.00065 0.00147 0.00212 1.91613 A2 1.87843 0.00006 0.00019 0.00086 0.00104 1.87948 A3 1.98412 -0.00042 -0.00096 -0.00184 -0.00279 1.98133 A4 1.90983 -0.00014 0.00071 -0.00055 0.00015 1.90998 A5 1.93414 0.00034 -0.00047 0.00098 0.00051 1.93466 A6 1.84015 0.00008 -0.00007 -0.00101 -0.00107 1.83907 A7 1.89865 0.00018 -0.00029 0.00143 0.00113 1.89978 A8 1.88486 -0.00007 -0.00021 0.00015 -0.00006 1.88480 A9 1.92701 0.00001 -0.00097 -0.00030 -0.00127 1.92574 A10 1.87580 0.00006 0.00116 0.00013 0.00129 1.87708 A11 2.00766 -0.00029 0.00004 -0.00152 -0.00148 2.00618 A12 1.86544 0.00013 0.00034 0.00018 0.00051 1.86595 A13 1.95346 -0.00019 0.00103 -0.00007 0.00096 1.95442 A14 1.90780 0.00008 -0.00029 -0.00038 -0.00068 1.90712 A15 1.91360 0.00011 -0.00098 0.00080 -0.00018 1.91342 A16 1.92433 -0.00005 0.00111 -0.00024 0.00087 1.92520 A17 1.91750 0.00009 -0.00063 0.00000 -0.00063 1.91687 A18 1.84396 -0.00003 -0.00032 -0.00011 -0.00042 1.84353 A19 2.12823 0.00017 -0.00120 0.00059 -0.00061 2.12762 A20 2.10508 -0.00010 0.00051 -0.00058 -0.00007 2.10501 A21 2.04987 -0.00006 0.00069 -0.00001 0.00068 2.05056 A22 2.17492 0.00003 0.00003 0.00041 0.00043 2.17535 A23 2.07943 -0.00017 0.00063 -0.00096 -0.00033 2.07911 A24 2.02882 0.00014 -0.00066 0.00055 -0.00011 2.02872 A25 1.94390 -0.00020 0.00077 -0.00022 0.00055 1.94445 A26 1.99401 0.00022 -0.00062 -0.00119 -0.00182 1.99220 A27 1.88164 0.00007 -0.00164 0.00125 -0.00040 1.88124 A28 1.96100 0.00000 0.00264 -0.00036 0.00229 1.96329 A29 1.87792 -0.00010 -0.00063 0.00014 -0.00049 1.87743 A30 1.79378 0.00002 -0.00092 0.00065 -0.00028 1.79350 A31 2.05646 -0.00007 0.00356 -0.00121 0.00235 2.05881 A32 1.89892 0.00042 -0.00132 -0.00056 -0.00187 1.89705 A33 1.86346 -0.00040 0.00268 0.00036 0.00304 1.86649 A34 1.90569 -0.00006 0.00034 -0.00086 -0.00051 1.90518 A35 1.98856 0.00005 -0.00137 0.00083 -0.00054 1.98802 A36 1.90600 -0.00004 -0.00027 0.00001 -0.00025 1.90575 A37 1.89962 0.00002 0.00004 0.00014 0.00018 1.89980 A38 1.99849 0.00024 -0.00094 0.00030 -0.00064 1.99785 A39 1.86944 0.00008 -0.00095 -0.00017 -0.00112 1.86832 A40 1.90645 -0.00007 0.00064 0.00014 0.00079 1.90724 A41 1.90396 -0.00021 0.00125 -0.00047 0.00078 1.90473 A42 1.92476 -0.00010 0.00013 -0.00031 -0.00018 1.92457 A43 1.85453 0.00007 -0.00011 0.00054 0.00043 1.85496 A44 1.93199 -0.00012 0.00090 -0.00021 0.00070 1.93268 A45 1.96006 -0.00009 -0.00086 -0.00062 -0.00148 1.95858 A46 1.93049 0.00028 -0.00112 0.00071 -0.00041 1.93008 A47 1.87560 0.00015 -0.00041 0.00048 0.00007 1.87567 A48 1.87223 -0.00011 0.00128 -0.00010 0.00118 1.87341 A49 1.89030 -0.00011 0.00032 -0.00025 0.00006 1.89037 A50 2.01104 -0.00027 -0.00068 -0.00134 -0.00202 2.00903 A51 1.87677 0.00015 -0.00012 0.00105 0.00093 1.87770 A52 1.88805 0.00007 0.00099 0.00045 0.00144 1.88949 A53 1.91893 0.00005 -0.00024 0.00041 0.00017 1.91910 A54 1.90656 0.00007 -0.00004 -0.00046 -0.00050 1.90607 A55 1.85601 -0.00005 0.00017 -0.00001 0.00016 1.85618 A56 1.94646 -0.00004 -0.00017 -0.00027 -0.00044 1.94602 A57 1.95708 -0.00015 0.00023 -0.00053 -0.00030 1.95678 A58 1.92516 0.00014 -0.00041 0.00067 0.00025 1.92541 A59 1.88101 0.00007 -0.00025 -0.00004 -0.00029 1.88073 A60 1.87557 -0.00002 0.00024 0.00011 0.00035 1.87593 A61 1.87510 0.00000 0.00039 0.00008 0.00047 1.87556 A62 2.18688 0.00007 0.00078 0.00036 0.00113 2.18801 A63 1.94698 0.00024 0.00103 -0.00081 0.00020 1.94718 A64 2.14926 -0.00030 -0.00181 0.00056 -0.00126 2.14800 A65 2.02020 0.00018 -0.00071 0.00050 -0.00021 2.01999 A66 1.87686 0.00001 0.00081 -0.00023 0.00058 1.87744 A67 1.89694 -0.00001 0.00059 0.00029 0.00088 1.89782 A68 1.89787 -0.00003 0.00001 -0.00024 -0.00022 1.89765 A69 1.95744 0.00000 0.00014 0.00042 0.00056 1.95800 A70 1.95769 0.00003 -0.00070 0.00003 -0.00067 1.95702 A71 1.87568 0.00000 -0.00080 -0.00028 -0.00108 1.87460 A72 1.93627 0.00009 -0.00008 0.00068 0.00059 1.93686 A73 1.93789 -0.00012 -0.00019 -0.00058 -0.00076 1.93713 A74 1.91662 -0.00003 0.00003 -0.00048 -0.00045 1.91617 A75 1.89111 0.00003 -0.00001 0.00014 0.00013 1.89124 A76 1.88992 0.00000 0.00006 0.00022 0.00028 1.89020 A77 1.89073 0.00004 0.00020 0.00004 0.00023 1.89096 A78 1.92337 -0.00009 0.00067 -0.00151 -0.00083 1.92253 A79 1.91845 0.00012 -0.00042 0.00046 0.00003 1.91848 A80 1.87795 -0.00007 -0.00037 -0.00103 -0.00140 1.87654 A81 2.05916 0.00014 -0.00204 -0.00163 -0.00426 2.05490 A82 2.12598 -0.00014 -0.00056 -0.00187 -0.00300 2.12298 A83 2.06558 -0.00002 -0.00190 -0.00253 -0.00501 2.06058 A84 2.13889 0.00008 -0.00003 0.00019 0.00017 2.13907 A85 2.00575 0.00011 -0.00007 0.00030 0.00024 2.00599 A86 2.13854 -0.00019 0.00006 -0.00048 -0.00042 2.13812 A87 1.89764 0.00020 -0.00014 0.00072 0.00057 1.89820 A88 1.91929 -0.00057 -0.00126 -0.00430 -0.00556 1.91373 A89 1.95208 0.00015 0.00138 0.00263 0.00401 1.95609 A90 1.89757 0.00008 -0.00098 -0.00119 -0.00219 1.89538 A91 1.91170 -0.00009 0.00104 0.00091 0.00193 1.91363 A92 1.88490 0.00022 -0.00009 0.00114 0.00106 1.88596 D1 -1.12887 -0.00006 0.00117 0.00306 0.00423 -1.12464 D2 0.90196 0.00007 0.00227 0.00406 0.00632 0.90828 D3 2.93576 0.00019 0.00202 0.00419 0.00620 2.94197 D4 0.94728 -0.00014 0.00249 0.00372 0.00621 0.95349 D5 2.97811 -0.00002 0.00359 0.00472 0.00831 2.98641 D6 -1.27127 0.00010 0.00334 0.00485 0.00819 -1.26308 D7 2.97840 -0.00025 0.00198 0.00198 0.00397 2.98237 D8 -1.27396 -0.00013 0.00308 0.00298 0.00606 -1.26790 D9 0.75985 -0.00001 0.00283 0.00311 0.00594 0.76579 D10 0.79612 -0.00007 -0.00175 -0.00227 -0.00403 0.79209 D11 3.04119 -0.00006 0.00209 -0.00400 -0.00191 3.03927 D12 -1.26028 0.00012 -0.00043 -0.00307 -0.00350 -1.26379 D13 -1.26057 -0.00011 -0.00279 -0.00384 -0.00663 -1.26720 D14 0.98450 -0.00010 0.00106 -0.00557 -0.00452 0.97998 D15 2.96622 0.00009 -0.00147 -0.00464 -0.00611 2.96011 D16 3.00071 -0.00031 -0.00285 -0.00285 -0.00571 2.99500 D17 -1.03741 -0.00030 0.00099 -0.00458 -0.00360 -1.04100 D18 0.94431 -0.00012 -0.00153 -0.00365 -0.00519 0.93912 D19 1.32031 0.00001 -0.02222 -0.02436 -0.04656 1.27376 D20 -1.54571 0.00008 -0.00012 0.00109 0.00094 -1.54477 D21 -0.84475 -0.00004 -0.02199 -0.02569 -0.04766 -0.89240 D22 2.57242 0.00003 0.00011 -0.00024 -0.00016 2.57226 D23 -2.90947 -0.00010 -0.02255 -0.02496 -0.04748 -2.95694 D24 0.50770 -0.00002 -0.00045 0.00049 0.00001 0.50772 D25 0.86298 -0.00005 0.00053 -0.00237 -0.00184 0.86113 D26 -1.27408 0.00008 -0.00135 -0.00176 -0.00311 -1.27719 D27 2.99541 0.00001 -0.00026 -0.00186 -0.00212 2.99329 D28 -1.17366 -0.00009 0.00031 -0.00337 -0.00307 -1.17672 D29 2.97247 0.00004 -0.00158 -0.00276 -0.00433 2.96814 D30 0.95877 -0.00003 -0.00049 -0.00285 -0.00334 0.95543 D31 3.03464 -0.00012 -0.00096 -0.00275 -0.00371 3.03093 D32 0.89758 0.00001 -0.00284 -0.00213 -0.00497 0.89260 D33 -1.11612 -0.00006 -0.00175 -0.00223 -0.00398 -1.12010 D34 0.88003 0.00019 -0.00956 0.00198 -0.00758 0.87245 D35 2.94692 0.00013 -0.00987 0.00007 -0.00980 2.93712 D36 -1.27665 0.00017 -0.00842 0.00146 -0.00696 -1.28361 D37 0.79024 0.00011 -0.00872 -0.00045 -0.00917 0.78107 D38 2.92588 0.00018 -0.01014 0.00210 -0.00804 2.91784 D39 -1.29042 0.00012 -0.01044 0.00019 -0.01025 -1.30067 D40 -0.30612 0.00005 -0.00013 0.00017 0.00003 -0.30608 D41 2.83281 0.00003 0.00136 0.00004 0.00140 2.83420 D42 1.82149 -0.00001 0.00096 -0.00053 0.00043 1.82192 D43 -1.32277 -0.00003 0.00246 -0.00067 0.00179 -1.32098 D44 -2.43632 -0.00002 0.00086 -0.00080 0.00005 -2.43627 D45 0.70260 -0.00005 0.00235 -0.00094 0.00141 0.70402 D46 -0.02041 0.00006 -0.00133 0.00129 -0.00004 -0.02045 D47 3.11676 0.00003 -0.00277 0.00223 -0.00054 3.11622 D48 3.12378 0.00008 -0.00279 0.00142 -0.00136 3.12242 D49 -0.02224 0.00006 -0.00422 0.00236 -0.00186 -0.02410 D50 -3.12740 0.00017 0.00132 0.00694 0.00825 -3.11915 D51 0.02588 -0.00015 0.00116 -0.00276 -0.00160 0.02429 D52 0.01164 0.00015 0.00274 0.00681 0.00956 0.02119 D53 -3.11826 -0.00017 0.00258 -0.00288 -0.00030 -3.11856 D54 -0.23369 0.00000 0.00264 0.00006 0.00270 -0.23099 D55 -2.49624 -0.00013 0.00060 0.00220 0.00279 -2.49345 D56 1.82495 -0.00009 0.00070 0.00153 0.00223 1.82718 D57 2.91221 0.00002 0.00403 -0.00085 0.00319 2.91540 D58 0.64967 -0.00011 0.00199 0.00129 0.00327 0.65294 D59 -1.31233 -0.00007 0.00210 0.00062 0.00272 -1.30961 D60 -1.14445 -0.00002 -0.00451 -0.00090 -0.00540 -1.14984 D61 1.09195 -0.00011 -0.00159 -0.00258 -0.00418 1.08778 D62 3.10553 -0.00021 -0.00166 -0.00222 -0.00388 3.10165 D63 2.03037 0.00006 0.01338 0.01248 0.02586 2.05622 D64 -2.09943 0.00012 0.01258 0.01337 0.02594 -2.07348 D65 -0.04841 -0.00010 0.01427 0.01329 0.02756 -0.02086 D66 -2.47975 -0.00006 0.00958 0.01643 0.02601 -2.45374 D67 -0.36633 -0.00013 0.00989 0.01589 0.02578 -0.34055 D68 1.63528 -0.00004 0.00958 0.01651 0.02610 1.66137 D69 1.72678 0.00012 0.00798 0.01583 0.02382 1.75060 D70 -2.44298 0.00006 0.00829 0.01530 0.02359 -2.41939 D71 -0.44137 0.00014 0.00799 0.01592 0.02390 -0.41747 D72 -0.40116 0.00008 0.00908 0.01507 0.02415 -0.37702 D73 1.71226 0.00002 0.00939 0.01454 0.02392 1.73618 D74 -2.56932 0.00010 0.00908 0.01516 0.02423 -2.54508 D75 3.14044 -0.00020 -0.00479 -0.00015 -0.00494 3.13550 D76 -0.99641 -0.00020 -0.00566 0.00028 -0.00538 -1.00179 D77 1.00154 -0.00015 -0.00503 0.00103 -0.00400 0.99755 D78 -1.04603 0.00008 -0.00542 -0.00010 -0.00552 -1.05155 D79 1.10030 0.00008 -0.00629 0.00033 -0.00596 1.09434 D80 3.09826 0.00013 -0.00566 0.00108 -0.00458 3.09368 D81 1.08543 0.00008 -0.00667 0.00059 -0.00608 1.07935 D82 -3.05142 0.00008 -0.00754 0.00102 -0.00652 -3.05795 D83 -1.05347 0.00013 -0.00691 0.00177 -0.00514 -1.05861 D84 -3.06503 -0.00003 -0.00016 -0.00682 -0.00698 -3.07200 D85 -0.96867 0.00001 -0.00063 -0.00677 -0.00740 -0.97607 D86 1.14543 0.00001 -0.00161 -0.00701 -0.00863 1.13680 D87 1.12386 -0.00014 0.00077 -0.00645 -0.00568 1.11818 D88 -3.06297 -0.00009 0.00030 -0.00640 -0.00610 -3.06907 D89 -0.94887 -0.00010 -0.00068 -0.00665 -0.00733 -0.95620 D90 -0.90664 -0.00003 0.00010 -0.00665 -0.00655 -0.91319 D91 1.18972 0.00002 -0.00037 -0.00660 -0.00698 1.18274 D92 -2.97937 0.00001 -0.00135 -0.00685 -0.00820 -2.98757 D93 -1.01161 0.00007 -0.00084 0.00278 0.00194 -1.00967 D94 1.09980 0.00003 -0.00112 0.00217 0.00104 1.10084 D95 -3.09434 0.00003 -0.00076 0.00237 0.00161 -3.09273 D96 -3.13533 0.00002 -0.00001 0.00203 0.00202 -3.13331 D97 -1.02393 -0.00002 -0.00029 0.00142 0.00113 -1.02280 D98 1.06512 -0.00002 0.00007 0.00162 0.00169 1.06682 D99 1.11735 0.00002 -0.00006 0.00207 0.00202 1.11937 D100 -3.05442 -0.00002 -0.00034 0.00146 0.00113 -3.05330 D101 -0.96537 -0.00002 0.00002 0.00166 0.00169 -0.96369 D102 3.12759 0.00021 -0.00247 0.00478 0.00231 3.12990 D103 -0.00260 -0.00011 -0.00264 -0.00467 -0.00730 -0.00991 D104 3.12979 0.00001 0.01182 0.01274 0.02456 -3.12883 D105 -1.03065 0.00000 0.01280 0.01328 0.02609 -1.00456 D106 1.00621 -0.00001 0.01218 0.01298 0.02516 1.03137 D107 -1.05893 0.00002 -0.00347 0.00143 -0.00203 -1.06096 D108 1.04512 0.00003 -0.00366 0.00168 -0.00198 1.04314 D109 3.13571 -0.00002 -0.00351 0.00105 -0.00246 3.13324 D110 3.13971 0.00002 -0.00479 0.00098 -0.00382 3.13590 D111 -1.03942 0.00003 -0.00499 0.00122 -0.00377 -1.04319 D112 1.05116 -0.00001 -0.00484 0.00059 -0.00425 1.04692 D113 1.02690 0.00000 -0.00334 0.00101 -0.00233 1.02458 D114 3.13095 0.00001 -0.00354 0.00126 -0.00228 3.12868 D115 -1.06164 -0.00003 -0.00339 0.00063 -0.00276 -1.06440 D116 -0.14585 -0.00003 -0.01313 -0.00734 -0.02043 -0.16628 D117 2.99816 0.00004 -0.01227 -0.01325 -0.02549 2.97267 D118 -3.01089 0.00002 0.00906 0.01807 0.02709 -2.98380 D119 0.13312 0.00009 0.00992 0.01215 0.02204 0.15516 D120 2.91144 -0.00010 -0.02931 -0.04813 -0.07743 2.83401 D121 -1.29599 -0.00021 -0.03134 -0.05167 -0.08300 -1.37899 D122 0.79819 -0.00022 -0.03139 -0.05142 -0.08281 0.71537 D123 -0.22773 -0.00003 -0.02844 -0.05404 -0.08248 -0.31022 D124 1.84802 -0.00014 -0.03047 -0.05759 -0.08805 1.75997 D125 -2.34099 -0.00014 -0.03052 -0.05733 -0.08786 -2.42886 Item Value Threshold Converged? Maximum Force 0.000692 0.000450 NO RMS Force 0.000159 0.000300 YES Maximum Displacement 0.198213 0.001800 NO RMS Displacement 0.032922 0.001200 NO Predicted change in Energy=-5.639917D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.098188 0.083096 0.009539 2 6 0 -0.000736 0.219932 1.546706 3 6 0 1.422637 0.190681 2.142529 4 6 0 2.354299 1.147496 1.430906 5 6 0 2.067467 1.646980 0.218356 6 6 0 0.829670 1.309210 -0.578352 7 8 0 1.088713 1.218126 -1.972457 8 6 0 2.011765 0.198986 -2.426325 9 6 0 1.254217 -0.777464 -3.355211 10 6 0 1.637432 -2.252712 -3.175019 11 1 0 1.118850 -2.880523 -3.908069 12 1 0 2.712494 -2.419733 -3.301132 13 1 0 1.348641 -2.606802 -2.179606 14 1 0 0.187495 -0.656107 -3.146470 15 1 0 1.400369 -0.471190 -4.399901 16 6 0 3.180585 0.925235 -3.107443 17 6 0 4.282523 0.012361 -3.655645 18 1 0 4.711555 -0.617669 -2.867398 19 1 0 3.914588 -0.648047 -4.447812 20 1 0 5.096739 0.610657 -4.078312 21 1 0 2.763659 1.537522 -3.917715 22 1 0 3.617672 1.624758 -2.385669 23 1 0 2.395177 -0.353482 -1.556883 24 1 0 0.146638 2.171765 -0.513521 25 1 0 2.757441 2.349148 -0.240937 26 6 0 3.637419 1.572047 2.065156 27 8 0 4.437354 2.351297 1.582594 28 8 0 3.818939 0.977034 3.267383 29 6 0 5.044435 1.313843 3.955733 30 6 0 5.065430 0.538256 5.259440 31 1 0 4.214296 0.810891 5.891232 32 1 0 5.026439 -0.539634 5.074944 33 1 0 5.986323 0.760826 5.808386 34 1 0 5.891079 1.060393 3.310497 35 1 0 5.069714 2.395515 4.119158 36 1 0 1.816756 -0.835149 2.091073 37 1 0 1.380309 0.437481 3.209416 38 1 0 -0.435586 1.206843 1.773295 39 7 0 -0.917135 -0.783405 2.088509 40 1 0 -0.679414 -1.707286 1.728286 41 1 0 -0.832603 -0.818806 3.103243 42 1 0 0.673158 -0.822410 -0.207309 43 7 0 -1.186366 -0.112149 -0.638746 44 1 0 -1.809882 0.682135 -0.696881 45 6 0 -1.715575 -1.360762 -0.821891 46 8 0 -1.074830 -2.388224 -0.611007 47 6 0 -3.157690 -1.381464 -1.302670 48 1 0 -3.377176 -2.368575 -1.710674 49 1 0 -3.830742 -1.194874 -0.457573 50 1 0 -3.348767 -0.617696 -2.063854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546412 0.000000 3 C 2.513042 1.543325 0.000000 4 C 2.871108 2.533767 1.513240 0.000000 5 C 2.523370 2.842261 2.497810 1.342398 0.000000 6 C 1.544032 2.528235 3.000984 2.527402 1.510290 7 O 2.489526 3.816778 4.254439 3.631745 2.437527 8 C 3.099781 4.453715 4.606687 3.986882 3.015647 9 C 3.660398 5.157373 5.584874 5.274710 4.394279 10 C 4.238713 5.576043 5.855990 5.769736 5.187247 11 H 5.017215 6.373450 6.792224 6.801170 6.198834 12 H 4.905027 6.150689 6.173446 5.936801 5.416734 13 H 3.686671 4.867920 5.149004 5.304894 4.935747 14 H 3.242652 4.777947 5.496920 5.375908 4.490052 15 H 4.630990 6.148404 6.575861 6.126045 5.124448 16 C 4.463849 5.681493 5.584994 4.618307 3.580627 17 C 5.563024 6.741947 6.467578 5.556940 4.752508 18 H 5.481878 6.510881 6.047295 5.210362 4.652065 19 H 5.913329 7.212309 7.095483 6.341751 5.518345 20 H 6.478762 7.601167 7.237007 6.177431 5.358340 21 H 4.964214 6.264010 6.351290 5.378424 4.195682 22 H 4.527748 5.525394 5.232526 4.048473 3.030606 23 H 2.814327 3.962508 3.863625 3.343873 2.694572 24 H 2.153712 2.841813 3.550699 3.115074 2.121469 25 H 3.502764 3.916219 3.481608 2.097987 1.086303 26 C 4.355305 3.915760 2.611402 1.492955 2.425084 27 O 5.142722 4.923480 3.751041 2.410657 2.823751 28 O 5.025600 4.257212 2.761506 2.355181 3.579532 29 C 6.446126 5.696824 4.203168 3.693136 4.789708 30 C 7.241693 6.289020 4.806859 4.730653 5.969051 31 H 7.215701 6.081993 4.714955 4.844317 6.122862 32 H 7.094630 6.188530 4.703171 4.823459 6.092884 33 H 8.291928 7.368810 5.881395 5.701179 6.884122 34 H 6.738621 6.207320 4.699737 4.006153 4.952315 35 H 6.852176 6.087704 4.697822 4.019668 4.978960 36 H 2.851216 2.170901 1.100139 2.157696 3.119437 37 H 3.465347 2.172376 1.095879 2.148459 3.298714 38 H 2.158368 1.102011 2.149862 2.811442 2.979401 39 N 2.470592 1.462882 2.535014 3.855269 4.279264 40 H 2.600812 2.051278 2.862253 4.176317 4.590898 41 H 3.354222 2.047874 2.651064 4.101146 4.776304 42 H 1.094329 2.148762 2.666423 3.064394 2.867609 43 N 1.452059 2.508425 3.825453 4.290276 3.796919 44 H 2.120993 2.918959 4.330468 4.699408 4.099076 45 C 2.462872 3.324081 4.587279 5.284914 4.943687 46 O 2.805080 3.551321 4.524384 5.331946 5.181192 47 C 3.803627 4.544202 5.943100 6.652075 6.227943 48 H 4.587809 5.358287 6.665971 7.421731 7.034912 49 H 4.157872 4.548379 6.023145 6.878065 6.581937 50 H 4.083084 4.994705 6.411975 6.917674 6.298638 6 7 8 9 10 6 C 0.000000 7 O 1.420890 0.000000 8 C 2.458648 1.447987 0.000000 9 C 3.499342 2.433471 1.546015 0.000000 10 C 4.481344 3.714022 2.590655 1.534822 0.000000 11 H 5.359524 4.532816 3.532172 2.178723 1.095644 12 H 4.986338 4.199530 2.848508 2.196938 1.095243 13 H 4.262452 3.839342 2.893623 2.176566 1.095275 14 H 3.296982 2.388147 2.139569 1.093708 2.156914 15 H 4.254381 2.973786 2.172082 1.098427 2.174938 16 C 3.474268 2.397896 1.535415 2.582918 3.533445 17 C 4.803514 3.806233 2.588899 3.143998 3.515404 18 H 4.901185 4.158851 2.854879 3.495236 3.495458 19 H 5.321682 4.194705 2.902518 2.878906 3.062742 20 H 5.562874 4.568141 3.523577 4.149063 4.580570 21 H 3.865720 2.586791 2.140389 2.820282 4.023166 22 H 3.337502 2.594557 2.147885 3.506651 4.424838 23 H 2.484527 2.085545 1.099161 2.171527 2.607608 24 H 1.102151 1.981270 3.321051 4.242628 5.374201 25 H 2.216218 2.657447 3.155178 4.661983 5.571389 26 C 3.865316 4.787847 4.970055 6.370261 6.788826 27 O 4.332553 5.013567 5.156293 6.656082 7.188278 28 O 4.882187 5.913390 6.024081 7.315382 7.529594 29 C 6.190492 7.127435 7.153367 8.496424 8.670387 30 C 7.253678 8.281113 8.277135 9.511502 9.522645 31 H 7.318438 8.471878 8.625969 9.837767 9.910742 32 H 7.279481 8.262038 8.118058 9.238709 9.081955 33 H 8.226920 9.205282 9.160963 10.427400 10.425729 34 H 6.387716 7.141232 6.978698 8.325255 8.433985 35 H 6.420641 7.371729 7.551102 8.971734 9.305460 36 H 3.563487 4.610668 4.638356 5.475562 5.456498 37 H 3.925595 5.248451 5.676019 6.677299 6.932839 38 H 2.672376 4.044042 4.964082 5.752781 6.383708 39 N 3.813465 4.951869 5.470584 5.860794 6.032364 40 H 4.086216 5.037837 5.304443 5.517739 5.450474 41 H 4.565714 5.796833 6.300989 6.787353 6.897372 42 H 2.169326 2.729876 2.785526 3.201396 3.432622 43 N 2.467450 2.953709 3.676994 3.711909 4.357582 44 H 2.715605 3.211890 4.222487 4.311132 5.161247 45 C 3.696800 3.979761 4.347423 3.946848 4.192307 46 O 4.159231 4.420433 4.417704 3.943307 3.734821 47 C 4.864505 5.023786 5.521204 4.903333 5.220916 48 H 5.701387 5.733858 6.012090 5.165844 5.225326 49 H 5.291925 5.684935 6.320896 5.867483 6.197134 50 H 4.835186 4.803106 5.434488 4.783367 5.363781 11 12 13 14 15 11 H 0.000000 12 H 1.766465 0.000000 13 H 1.765024 1.775643 0.000000 14 H 2.528929 3.083815 2.467448 0.000000 15 H 2.475083 2.593411 3.081107 1.753952 0.000000 16 C 4.401766 3.383110 4.085607 3.385373 2.605690 17 C 4.294336 2.916463 4.200759 4.180354 3.015717 18 H 4.371617 2.726134 3.967228 4.532822 3.651571 19 H 3.618207 2.428739 3.945322 3.947756 2.520887 20 H 5.295368 3.933433 5.292009 5.154968 3.864836 21 H 4.714299 4.005329 4.711552 3.470367 2.475073 22 H 5.372091 4.244446 4.805940 4.188946 3.656030 23 H 3.680084 2.722588 2.561342 2.737193 3.014340 24 H 6.163908 5.952835 5.201476 3.864059 4.864258 25 H 6.594110 5.666483 5.504961 4.906964 5.205087 26 C 7.864349 6.751803 6.381167 6.635336 7.139760 27 O 8.278393 7.041921 6.948168 7.033479 7.278733 28 O 8.582444 7.477141 6.972514 7.549308 8.169093 29 C 9.738701 8.487616 8.165337 8.826769 9.288820 30 C 10.550202 9.357852 8.890743 9.791837 10.380487 31 H 10.919461 9.858595 9.221228 10.002364 10.745666 32 H 10.071918 8.890881 8.392132 9.540472 10.145233 33 H 11.461291 10.189074 9.831431 10.762135 11.258683 34 H 9.508558 8.119625 8.013944 8.784627 9.053312 35 H 10.386639 9.154441 8.862505 9.270265 9.708576 36 H 6.376545 5.691144 4.647213 5.488024 6.514490 37 H 7.857232 7.233645 6.189525 6.558660 7.663406 38 H 7.169430 6.986577 5.775187 5.297443 6.655439 39 N 6.670989 6.700747 5.164817 5.351768 6.896939 40 H 6.031478 6.108000 4.493747 5.061596 6.588483 41 H 7.564215 7.493110 5.988594 6.334508 7.836082 42 H 4.257945 4.035105 2.744137 2.983655 4.269663 43 N 4.864811 5.254935 3.876055 2.910681 4.578907 44 H 5.619763 6.070881 4.794982 3.432331 5.034703 45 C 4.457368 5.184192 3.575671 3.085755 4.827277 46 O 3.990641 4.645599 2.895081 3.319981 4.915013 47 C 5.227244 6.287361 4.751578 3.887931 5.585458 48 H 5.030397 6.294144 4.754998 4.207249 5.801461 49 H 6.264647 7.238787 5.637815 4.864840 6.590159 50 H 5.336771 6.443374 5.102508 3.698471 5.294608 16 17 18 19 20 16 C 0.000000 17 C 1.532361 0.000000 18 H 2.186788 1.096513 0.000000 19 H 2.193300 1.095009 1.770251 0.000000 20 H 2.170988 1.095241 1.767333 1.765884 0.000000 21 H 1.097845 2.168350 3.089063 2.526332 2.515577 22 H 1.096054 2.157473 2.541086 3.083218 2.465985 23 H 2.157827 2.846176 2.674481 3.279154 3.819110 24 H 4.181759 5.625079 5.844668 6.134121 6.296689 25 H 3.228534 4.409838 4.418014 5.293389 4.818724 26 C 5.232862 5.964591 5.502609 6.886537 6.387181 27 O 5.060590 5.738792 5.356526 6.755379 5.959066 28 O 6.406918 7.005272 6.401201 7.885067 7.465002 29 C 7.315286 7.759345 7.099060 8.703168 8.064929 30 C 8.585285 8.964834 8.216257 9.846954 9.338085 31 H 9.058576 9.580458 8.888287 10.445773 10.010525 32 H 8.514956 8.779595 7.948964 9.588058 9.225519 33 H 9.348326 9.645259 8.876627 10.557775 9.927775 34 H 6.968142 7.225853 6.509497 8.186369 7.444980 35 H 7.612772 8.169862 7.617054 9.164636 8.389574 36 H 5.655400 6.310550 5.745745 6.869710 7.135121 37 H 6.586472 7.465429 7.009865 8.138433 8.182470 38 H 6.080921 7.291140 7.166444 7.814525 8.074860 39 N 6.834376 7.788774 7.501376 8.129414 8.725811 40 H 6.724138 7.520952 7.167295 7.769879 8.511955 41 H 7.597367 8.516920 8.150257 8.920954 9.422059 42 H 4.213340 5.061164 4.840108 5.340332 6.050324 43 N 5.122586 6.247074 6.325180 6.388732 7.199338 44 H 5.547493 6.805901 6.994982 6.971975 7.690292 45 C 5.867019 6.774423 6.785593 6.734538 7.803742 46 O 5.943043 6.613159 6.458205 6.530206 7.687897 47 C 6.982249 7.926917 8.059577 7.774763 8.933551 48 H 7.470233 8.253652 8.356510 7.976338 9.289175 49 H 7.789441 8.803985 8.894451 8.729901 9.801510 50 H 6.789857 7.820957 8.100276 7.644639 8.768892 21 22 23 24 25 21 H 0.000000 22 H 1.756164 0.000000 23 H 3.047163 2.468767 0.000000 24 H 4.340462 3.981486 3.538559 0.000000 25 H 3.765298 2.421696 3.027731 2.630981 0.000000 26 C 6.046437 4.451181 4.286023 4.381186 2.587723 27 O 5.806624 4.116655 4.619809 4.778721 2.479390 28 O 7.283777 5.693598 5.202972 5.404481 3.913794 29 C 8.200192 6.507357 6.339359 6.685707 4.890218 30 C 9.514035 7.856474 7.374803 7.758218 6.233802 31 H 9.942223 8.338191 7.754959 7.708351 6.487847 32 H 9.502772 7.894933 7.137179 7.899056 6.461579 33 H 10.275498 8.573181 8.269535 8.721191 7.038661 34 H 7.890213 6.158993 6.157253 6.989768 4.908488 35 H 8.405080 6.709342 6.850371 6.763761 4.935503 36 H 6.529298 5.416240 3.724803 4.314479 4.057451 37 H 7.343007 6.141693 4.936921 4.288349 4.178026 38 H 6.536981 5.822416 4.640896 2.549428 3.944289 39 N 7.416852 6.810433 4.944202 4.078627 5.361131 40 H 7.366197 6.818510 4.698748 4.555775 5.669609 41 H 8.232815 7.476905 5.687870 4.794101 5.840196 42 H 4.868942 4.405002 2.237542 3.055499 3.795280 43 N 5.392194 5.398829 3.705221 2.647422 4.665817 44 H 5.658864 5.761847 4.415272 2.465885 4.883366 45 C 6.168283 6.308902 4.295708 4.005206 5.840275 46 O 6.409353 6.424408 4.132288 4.721756 6.104584 47 C 7.100798 7.491047 5.652938 4.915972 7.073438 48 H 7.605162 8.082712 6.115907 5.870701 7.877219 49 H 7.932509 8.194312 6.377969 5.211232 7.484062 50 H 6.741182 7.325533 5.772324 4.733126 7.029294 26 27 28 29 30 26 C 0.000000 27 O 1.216550 0.000000 28 O 1.353640 2.260432 0.000000 29 C 2.370790 2.660197 1.445374 0.000000 30 C 3.648477 4.147384 2.390514 1.517111 0.000000 31 H 3.943476 4.581154 2.658664 2.165236 1.094495 32 H 3.930318 4.571763 2.650588 2.165256 1.094261 33 H 4.493017 4.773492 3.346789 2.150652 1.094953 34 H 2.625195 2.601038 2.074265 1.094245 2.180069 35 H 2.635999 2.614573 2.074137 1.094240 2.179374 36 H 3.018290 4.156865 2.945581 4.302677 4.741168 37 H 2.773286 3.956611 2.498278 3.840680 4.218160 38 H 4.099747 5.009160 4.515096 5.899586 6.546861 39 N 5.127637 6.225180 5.188380 6.589787 6.898745 40 H 5.431625 6.532583 5.459814 6.844792 7.107372 41 H 5.174447 6.335170 4.988870 6.309874 6.424765 42 H 4.436707 5.238830 5.020700 6.403324 7.143445 43 N 5.780701 6.529100 6.441835 7.871821 8.619546 44 H 6.172024 6.856389 6.891007 8.308281 9.097713 45 C 6.752107 7.577563 7.267620 8.699249 9.304348 46 O 6.711995 7.593360 7.093366 8.485624 8.984944 47 C 8.138734 8.941083 8.667252 10.108924 10.694220 48 H 8.887629 9.705138 9.367936 10.797773 11.327390 49 H 8.354247 9.224913 8.781236 10.224466 10.715870 50 H 8.405385 9.095888 9.074209 10.507717 11.214525 31 32 33 34 35 31 H 0.000000 32 H 1.774773 0.000000 33 H 1.774668 1.774967 0.000000 34 H 3.087725 2.533962 2.517591 0.000000 35 H 2.526464 3.087150 2.523068 1.763837 0.000000 36 H 4.785275 4.392366 5.809547 4.656198 5.013188 37 H 3.919574 4.210607 5.298543 4.554700 4.274721 38 H 6.223792 6.617007 7.597486 6.512383 6.101176 39 N 6.582862 6.656147 7.992488 7.158536 7.076117 40 H 6.900706 6.717164 8.195782 7.303069 7.456656 41 H 5.991660 6.188208 7.504051 6.984429 6.797153 42 H 7.238753 6.850782 8.180767 6.568608 6.957231 43 N 8.524070 8.451505 9.683752 8.189115 8.250125 44 H 8.928076 9.030060 10.154088 8.689474 8.570808 45 C 9.216587 8.994535 10.381760 8.988871 9.195854 46 O 8.971528 8.542412 10.049129 8.706035 9.111204 47 C 10.531137 10.409737 11.780047 10.446253 10.552345 48 H 11.203948 10.954926 12.409856 11.084699 11.315187 49 H 10.442848 10.463639 11.809393 10.667633 10.632755 50 H 11.069064 11.005118 12.288872 10.820092 10.871058 36 37 38 39 40 36 H 0.000000 37 H 1.749504 0.000000 38 H 3.056756 2.439638 0.000000 39 N 2.734383 2.832886 2.071796 0.000000 40 H 2.668914 3.322082 2.924658 1.019719 0.000000 41 H 2.836170 2.546862 2.455532 1.018864 1.644194 42 H 2.567204 3.709635 3.044663 2.793087 2.521702 43 N 4.122303 4.658139 2.849799 2.821523 2.899017 44 H 4.819476 5.049389 2.875027 3.271575 3.587301 45 C 4.608578 5.391624 3.868586 3.072666 2.774367 46 O 4.251417 5.348639 4.360967 3.144471 2.468262 47 C 6.046575 6.652888 4.854972 4.108267 3.928703 48 H 6.616768 7.396952 5.794360 4.795661 4.420596 49 H 6.206387 6.577723 4.719333 3.891137 3.869291 50 H 6.632747 7.161350 5.151629 4.814812 4.763715 41 42 43 44 45 41 H 0.000000 42 H 3.636906 0.000000 43 N 3.824526 2.036771 0.000000 44 H 4.201052 2.944287 1.011455 0.000000 45 C 4.059561 2.524594 1.368444 2.048890 0.000000 46 O 4.039480 2.381220 2.278975 3.158288 1.229107 47 C 5.013451 4.023401 2.436817 2.538112 1.520288 48 H 5.661311 4.588675 3.322671 3.576454 2.136947 49 H 4.670083 4.526199 2.863188 2.768448 2.152715 50 H 5.750689 4.434473 2.638653 2.434408 2.182186 46 47 48 49 50 46 O 0.000000 47 C 2.414595 0.000000 48 H 2.551559 1.090426 0.000000 49 H 3.007105 1.096359 1.775826 0.000000 50 H 3.227433 1.095104 1.786371 1.773576 0.000000 Stoichiometry C16H28N2O4 Framework group C1[X(C16H28N2O4)] Deg. of freedom 144 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.973475 -1.027745 -0.425339 2 6 0 -0.129877 -2.111166 -0.439664 3 6 0 -1.433073 -1.503103 0.120505 4 6 0 -1.767499 -0.180001 -0.533295 5 6 0 -0.851163 0.526901 -1.213480 6 6 0 0.592610 0.118875 -1.386712 7 8 0 1.479343 1.228443 -1.348081 8 6 0 1.542709 2.004721 -0.127408 9 6 0 2.975313 1.910246 0.446076 10 6 0 3.041427 1.788360 1.974622 11 1 0 4.081235 1.796857 2.319819 12 1 0 2.521026 2.609858 2.478490 13 1 0 2.595425 0.844246 2.305315 14 1 0 3.443587 1.030422 -0.004286 15 1 0 3.559203 2.776964 0.107827 16 6 0 1.107792 3.433712 -0.482838 17 6 0 1.098784 4.421095 0.688965 18 1 0 0.443562 4.078040 1.498495 19 1 0 2.098679 4.570994 1.109424 20 1 0 0.730769 5.398697 0.359705 21 1 0 1.776883 3.796991 -1.273792 22 1 0 0.105305 3.387969 -0.923591 23 1 0 0.833392 1.588656 0.601917 24 1 0 0.712018 -0.252388 -2.417557 25 1 0 -1.146463 1.459836 -1.685163 26 6 0 -3.145892 0.386198 -0.441822 27 8 0 -3.514524 1.427632 -0.951252 28 8 0 -3.961771 -0.406620 0.291746 29 6 0 -5.318455 0.065634 0.451403 30 6 0 -6.056640 -0.943796 1.310333 31 1 0 -6.074888 -1.927410 0.830656 32 1 0 -5.580813 -1.046994 2.290305 33 1 0 -7.090311 -0.615990 1.461957 34 1 0 -5.293254 1.058683 0.910305 35 1 0 -5.771547 0.173978 -0.538714 36 1 0 -1.336423 -1.377372 1.209154 37 1 0 -2.259714 -2.208101 -0.022993 38 1 0 -0.318075 -2.391473 -1.488682 39 7 0 0.333009 -3.317310 0.246614 40 1 0 0.721728 -3.075750 1.157862 41 1 0 -0.450610 -3.948895 0.405125 42 1 0 1.044369 -0.638906 0.595119 43 7 0 2.295593 -1.542946 -0.733635 44 1 0 2.488356 -1.801345 -1.692339 45 6 0 3.122368 -2.028614 0.242688 46 8 0 2.875865 -1.904346 1.440393 47 6 0 4.367665 -2.737023 -0.265905 48 1 0 5.091334 -2.801247 0.547242 49 1 0 4.109129 -3.753563 -0.584979 50 1 0 4.817309 -2.217599 -1.118707 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3316428 0.1744209 0.1303025 Standard basis: 6-31G(d) (6D, 7F) There are 386 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 386 basis functions, 728 primitive gaussians, 386 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1969.2021143692 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 386 RedAO= T NBF= 386 NBsUse= 386 1.00D-06 NBFU= 386 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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) = -1036.97355881 A.U. after 11 cycles Convg = 0.7991D-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 0.000004985 0.000186175 -0.000539658 2 6 0.000187155 -0.000030154 -0.000003017 3 6 -0.000152879 0.000154026 0.000048914 4 6 -0.001099734 -0.000797978 -0.000691341 5 6 -0.000233530 -0.000085643 0.000029175 6 6 -0.000289779 -0.000432499 -0.000324041 7 8 0.000535069 0.000304379 0.000052043 8 6 -0.000600817 0.000126378 0.000070928 9 6 0.000181400 -0.000279760 0.000118945 10 6 -0.000103851 0.000563094 -0.000180010 11 1 -0.000282758 -0.000075099 -0.000027955 12 1 0.000388089 0.000012385 0.000001884 13 1 -0.000048722 -0.000338815 0.000181511 14 1 -0.000248027 -0.000211829 -0.000027956 15 1 0.000149395 -0.000036510 -0.000236300 16 6 -0.000210983 -0.000078134 -0.000161010 17 6 -0.000168447 0.000110646 0.000133895 18 1 0.000123608 -0.000169346 0.000260477 19 1 -0.000184645 -0.000146785 -0.000195213 20 1 0.000247013 0.000042954 -0.000141881 21 1 -0.000065647 0.000199471 -0.000190225 22 1 0.000157977 0.000203628 0.000268514 23 1 0.000269078 -0.000067068 0.000259359 24 1 0.000013383 0.000180611 0.000119617 25 1 0.000401658 0.000097795 -0.000034095 26 6 0.000601703 0.001345215 0.000488085 27 8 -0.000335467 -0.000652425 0.000032944 28 8 0.000273943 -0.000270553 -0.000036810 29 6 -0.000046020 -0.000189474 0.000290950 30 6 -0.000162636 0.000231937 -0.000239848 31 1 -0.000190541 0.000027101 0.000155194 32 1 0.000037477 -0.000309488 -0.000085313 33 1 0.000250586 0.000057913 0.000166220 34 1 0.000198836 -0.000208932 -0.000187835 35 1 -0.000050909 0.000402678 0.000030822 36 1 0.000228139 -0.000197575 -0.000140265 37 1 0.000033730 0.000033850 0.000351727 38 1 0.000078703 0.000250382 0.000267745 39 7 0.000150154 -0.000189587 -0.000167463 40 1 0.000277830 0.000024646 0.000303734 41 1 -0.000243725 0.000166819 -0.000056474 42 1 0.000155719 0.000017258 -0.000102268 43 7 -0.000058418 -0.000052931 0.000017578 44 1 -0.000127324 0.000066550 -0.000114607 45 6 0.000051647 0.000224154 0.000692655 46 8 -0.000371914 0.000057995 -0.000094524 47 6 0.000489138 0.000013757 -0.000232494 48 1 -0.000199142 -0.000228939 -0.000302733 49 1 0.000137798 -0.000221816 0.000412415 50 1 -0.000148298 0.000169541 -0.000241992 ------------------------------------------------------------------- Cartesian Forces: Max 0.001345215 RMS 0.000285349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000881333 RMS 0.000177279 Search for a local minimum. Step number 10 out of a maximum of 277 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= -5.69D-05 DEPred=-5.64D-05 R= 1.01D+00 SS= 1.41D+00 RLast= 2.51D-01 DXNew= 1.4964D+00 7.5300D-01 Trust test= 1.01D+00 RLast= 2.51D-01 DXMaxT set to 8.90D-01 ITU= 1 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00070 0.00234 0.00254 0.00278 0.00320 Eigenvalues --- 0.00330 0.00490 0.00665 0.00972 0.01019 Eigenvalues --- 0.01224 0.01276 0.01376 0.01396 0.01536 Eigenvalues --- 0.01796 0.01889 0.02009 0.02060 0.02555 Eigenvalues --- 0.02948 0.03103 0.03186 0.03257 0.03486 Eigenvalues --- 0.03814 0.04095 0.04237 0.04495 0.04545 Eigenvalues --- 0.04718 0.04744 0.04855 0.04927 0.05259 Eigenvalues --- 0.05316 0.05327 0.05359 0.05498 0.05512 Eigenvalues --- 0.05538 0.05542 0.05564 0.05638 0.05767 Eigenvalues --- 0.05862 0.06329 0.07097 0.07443 0.07757 Eigenvalues --- 0.07993 0.08573 0.08709 0.09318 0.09495 Eigenvalues --- 0.11278 0.12335 0.12457 0.12618 0.13642 Eigenvalues --- 0.15276 0.15484 0.15808 0.15908 0.15994 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16013 0.16029 0.16064 0.16101 Eigenvalues --- 0.16172 0.16735 0.16883 0.18077 0.19202 Eigenvalues --- 0.19837 0.21277 0.21812 0.21959 0.22073 Eigenvalues --- 0.23035 0.24499 0.24691 0.24948 0.25008 Eigenvalues --- 0.25301 0.26460 0.26683 0.27474 0.27690 Eigenvalues --- 0.28058 0.28244 0.28752 0.28987 0.29139 Eigenvalues --- 0.30056 0.30444 0.30724 0.30850 0.31389 Eigenvalues --- 0.31674 0.31755 0.31867 0.31903 0.31963 Eigenvalues --- 0.31990 0.32014 0.32021 0.32041 0.32082 Eigenvalues --- 0.32108 0.32116 0.32134 0.32153 0.32179 Eigenvalues --- 0.32191 0.32203 0.32222 0.32226 0.32260 Eigenvalues --- 0.32333 0.32600 0.33185 0.34493 0.38013 Eigenvalues --- 0.38710 0.39580 0.40871 0.42399 0.44067 Eigenvalues --- 0.44382 0.44614 0.47344 0.48023 0.49381 Eigenvalues --- 0.52342 0.54340 0.99403 1.01688 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.60260008D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.14160 0.18383 -0.61600 0.18215 0.10842 Iteration 1 RMS(Cart)= 0.01987194 RMS(Int)= 0.00061954 Iteration 2 RMS(Cart)= 0.00065160 RMS(Int)= 0.00000392 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000390 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92230 0.00045 -0.00122 -0.00021 -0.00143 2.92086 R2 2.91780 -0.00014 0.00051 0.00012 0.00063 2.91843 R3 2.06798 0.00009 -0.00016 -0.00017 -0.00033 2.06765 R4 2.74399 0.00013 0.00043 0.00028 0.00071 2.74470 R5 2.91646 -0.00019 -0.00007 -0.00039 -0.00046 2.91600 R6 2.08250 0.00025 0.00016 0.00000 0.00017 2.08267 R7 2.76445 -0.00009 0.00073 0.00034 0.00106 2.76551 R8 2.85961 -0.00039 0.00006 -0.00022 -0.00016 2.85945 R9 2.07896 0.00027 -0.00004 0.00019 0.00015 2.07911 R10 2.07091 0.00035 0.00019 -0.00006 0.00013 2.07104 R11 2.53677 0.00002 0.00040 -0.00007 0.00034 2.53710 R12 2.82128 0.00088 -0.00057 0.00029 -0.00028 2.82100 R13 2.85403 0.00004 -0.00084 0.00031 -0.00052 2.85351 R14 2.05281 0.00033 0.00006 0.00015 0.00021 2.05303 R15 2.68509 -0.00017 -0.00002 0.00015 0.00013 2.68523 R16 2.08276 0.00014 0.00010 -0.00012 -0.00002 2.08275 R17 2.73630 -0.00020 -0.00038 -0.00014 -0.00052 2.73578 R18 2.92155 0.00032 0.00132 0.00035 0.00167 2.92321 R19 2.90151 0.00001 -0.00029 0.00023 -0.00006 2.90145 R20 2.07711 0.00033 0.00010 0.00009 0.00019 2.07731 R21 2.90039 -0.00017 0.00003 -0.00045 -0.00042 2.89997 R22 2.06681 0.00021 -0.00016 -0.00001 -0.00017 2.06664 R23 2.07573 0.00023 0.00001 0.00002 0.00003 2.07576 R24 2.07047 0.00020 -0.00010 0.00000 -0.00010 2.07037 R25 2.06971 0.00038 0.00029 0.00020 0.00048 2.07019 R26 2.06977 0.00029 0.00004 0.00013 0.00017 2.06994 R27 2.89574 0.00009 -0.00004 0.00029 0.00025 2.89599 R28 2.07463 0.00028 0.00012 -0.00003 0.00009 2.07472 R29 2.07124 0.00037 0.00000 0.00010 0.00009 2.07134 R30 2.07211 0.00033 0.00005 0.00014 0.00019 2.07229 R31 2.06927 0.00029 0.00002 0.00009 0.00011 2.06937 R32 2.06970 0.00026 0.00003 0.00008 0.00011 2.06981 R33 2.29895 -0.00065 0.00007 -0.00023 -0.00016 2.29879 R34 2.55801 0.00024 0.00018 0.00036 0.00054 2.55855 R35 2.73136 0.00010 -0.00043 -0.00005 -0.00048 2.73088 R36 2.86692 -0.00001 0.00003 0.00008 0.00011 2.86703 R37 2.06782 0.00031 0.00018 -0.00005 0.00013 2.06795 R38 2.06781 0.00040 0.00031 0.00022 0.00053 2.06834 R39 2.06830 0.00024 0.00008 0.00000 0.00008 2.06837 R40 2.06785 0.00032 0.00004 0.00012 0.00016 2.06801 R41 2.06916 0.00031 0.00000 0.00017 0.00016 2.06933 R42 1.92699 -0.00006 0.00003 0.00003 0.00006 1.92705 R43 1.92537 -0.00008 -0.00009 0.00002 -0.00007 1.92530 R44 1.91137 0.00014 0.00008 0.00023 0.00031 1.91169 R45 2.58598 -0.00002 0.00063 0.00064 0.00127 2.58725 R46 2.32268 -0.00026 -0.00017 -0.00020 -0.00037 2.32231 R47 2.87293 -0.00015 -0.00007 -0.00046 -0.00053 2.87240 R48 2.06061 0.00036 0.00029 0.00027 0.00056 2.06117 R49 2.07182 0.00020 -0.00007 0.00014 0.00007 2.07189 R50 2.06945 0.00031 -0.00005 -0.00016 -0.00021 2.06924 A1 1.91613 -0.00001 0.00057 0.00124 0.00181 1.91794 A2 1.87948 0.00003 0.00035 0.00091 0.00125 1.88073 A3 1.98133 -0.00007 -0.00097 -0.00131 -0.00227 1.97906 A4 1.90998 -0.00010 0.00013 -0.00161 -0.00148 1.90850 A5 1.93466 0.00012 -0.00013 0.00093 0.00080 1.93546 A6 1.83907 0.00003 0.00007 -0.00029 -0.00022 1.83885 A7 1.89978 0.00018 0.00061 0.00079 0.00140 1.90118 A8 1.88480 -0.00007 -0.00007 0.00007 0.00000 1.88480 A9 1.92574 0.00011 -0.00030 -0.00026 -0.00056 1.92518 A10 1.87708 0.00002 0.00053 0.00009 0.00062 1.87770 A11 2.00618 -0.00031 -0.00123 0.00020 -0.00103 2.00515 A12 1.86595 0.00008 0.00054 -0.00093 -0.00039 1.86556 A13 1.95442 -0.00026 0.00047 -0.00043 0.00003 1.95445 A14 1.90712 0.00016 -0.00034 0.00011 -0.00022 1.90690 A15 1.91342 0.00010 0.00016 0.00012 0.00028 1.91370 A16 1.92520 -0.00009 0.00008 -0.00036 -0.00028 1.92492 A17 1.91687 0.00013 -0.00025 0.00047 0.00023 1.91709 A18 1.84353 -0.00002 -0.00016 0.00012 -0.00004 1.84349 A19 2.12762 0.00034 -0.00041 0.00043 0.00001 2.12763 A20 2.10501 -0.00016 -0.00003 -0.00002 -0.00004 2.10497 A21 2.05056 -0.00018 0.00044 -0.00041 0.00003 2.05058 A22 2.17535 -0.00002 0.00028 0.00023 0.00051 2.17586 A23 2.07911 -0.00020 -0.00021 -0.00085 -0.00106 2.07805 A24 2.02872 0.00022 -0.00007 0.00062 0.00054 2.02926 A25 1.94445 -0.00016 0.00018 0.00005 0.00023 1.94468 A26 1.99220 0.00002 -0.00103 -0.00045 -0.00148 1.99071 A27 1.88124 0.00013 0.00012 -0.00033 -0.00020 1.88104 A28 1.96329 0.00007 0.00096 0.00140 0.00236 1.96566 A29 1.87743 -0.00008 -0.00035 -0.00088 -0.00123 1.87621 A30 1.79350 0.00004 0.00009 0.00007 0.00016 1.79366 A31 2.05881 -0.00040 0.00120 0.00054 0.00174 2.06055 A32 1.89705 0.00041 0.00050 0.00029 0.00079 1.89785 A33 1.86649 -0.00016 0.00093 0.00128 0.00222 1.86871 A34 1.90518 -0.00005 -0.00007 0.00047 0.00041 1.90559 A35 1.98802 -0.00023 -0.00104 -0.00049 -0.00154 1.98648 A36 1.90575 0.00001 0.00013 -0.00089 -0.00077 1.90498 A37 1.89980 0.00003 -0.00042 -0.00057 -0.00099 1.89880 A38 1.99785 0.00011 -0.00050 0.00037 -0.00014 1.99772 A39 1.86832 0.00014 0.00025 0.00065 0.00090 1.86923 A40 1.90724 -0.00002 0.00034 -0.00016 0.00017 1.90741 A41 1.90473 -0.00014 0.00096 -0.00073 0.00024 1.90497 A42 1.92457 -0.00014 -0.00108 -0.00066 -0.00174 1.92283 A43 1.85496 0.00006 0.00012 0.00059 0.00072 1.85568 A44 1.93268 -0.00016 0.00038 -0.00070 -0.00032 1.93237 A45 1.95858 -0.00010 -0.00112 0.00016 -0.00096 1.95762 A46 1.93008 0.00037 0.00041 0.00059 0.00100 1.93108 A47 1.87567 0.00015 0.00025 0.00049 0.00074 1.87641 A48 1.87341 -0.00017 0.00057 -0.00083 -0.00026 1.87314 A49 1.89037 -0.00010 -0.00043 0.00025 -0.00017 1.89019 A50 2.00903 -0.00053 -0.00205 -0.00076 -0.00281 2.00621 A51 1.87770 0.00020 0.00096 0.00000 0.00096 1.87866 A52 1.88949 0.00015 0.00054 0.00064 0.00118 1.89066 A53 1.91910 0.00014 0.00022 0.00020 0.00042 1.91952 A54 1.90607 0.00015 0.00027 -0.00011 0.00016 1.90623 A55 1.85618 -0.00008 0.00024 0.00010 0.00034 1.85651 A56 1.94602 -0.00004 -0.00035 -0.00013 -0.00048 1.94554 A57 1.95678 -0.00016 -0.00029 -0.00050 -0.00079 1.95599 A58 1.92541 0.00021 0.00032 0.00076 0.00108 1.92649 A59 1.88073 0.00007 -0.00022 0.00001 -0.00021 1.88052 A60 1.87593 -0.00005 0.00029 -0.00013 0.00016 1.87609 A61 1.87556 -0.00002 0.00028 0.00000 0.00028 1.87584 A62 2.18801 -0.00019 0.00093 -0.00039 0.00054 2.18854 A63 1.94718 0.00015 0.00030 0.00002 0.00031 1.94749 A64 2.14800 0.00004 -0.00124 0.00036 -0.00089 2.14711 A65 2.01999 0.00030 -0.00012 0.00053 0.00041 2.02040 A66 1.87744 -0.00007 0.00015 0.00018 0.00033 1.87776 A67 1.89782 0.00002 0.00046 0.00010 0.00055 1.89837 A68 1.89765 -0.00002 -0.00017 -0.00010 -0.00027 1.89738 A69 1.95800 -0.00003 0.00013 -0.00014 -0.00002 1.95798 A70 1.95702 0.00005 -0.00015 -0.00005 -0.00020 1.95682 A71 1.87460 0.00005 -0.00040 0.00002 -0.00038 1.87422 A72 1.93686 0.00006 0.00042 0.00005 0.00047 1.93733 A73 1.93713 -0.00006 -0.00046 -0.00021 -0.00066 1.93647 A74 1.91617 0.00002 -0.00038 0.00028 -0.00011 1.91606 A75 1.89124 0.00001 0.00012 0.00000 0.00012 1.89135 A76 1.89020 -0.00002 0.00019 0.00000 0.00018 1.89038 A77 1.89096 0.00000 0.00012 -0.00011 0.00001 1.89097 A78 1.92253 -0.00013 -0.00020 -0.00024 -0.00044 1.92210 A79 1.91848 0.00008 0.00033 -0.00074 -0.00041 1.91807 A80 1.87654 -0.00002 -0.00076 -0.00016 -0.00092 1.87562 A81 2.05490 0.00013 -0.00111 -0.00096 -0.00210 2.05280 A82 2.12298 -0.00007 -0.00037 -0.00174 -0.00213 2.12085 A83 2.06058 -0.00004 -0.00156 -0.00133 -0.00291 2.05767 A84 2.13907 0.00023 0.00004 0.00054 0.00057 2.13964 A85 2.00599 0.00021 0.00001 0.00051 0.00050 2.00650 A86 2.13812 -0.00044 -0.00003 -0.00104 -0.00109 2.13704 A87 1.89820 0.00028 0.00030 0.00082 0.00112 1.89932 A88 1.91373 -0.00058 -0.00177 -0.00329 -0.00506 1.90866 A89 1.95609 0.00024 0.00086 0.00271 0.00357 1.95966 A90 1.89538 0.00002 -0.00029 -0.00176 -0.00206 1.89332 A91 1.91363 -0.00020 0.00044 0.00022 0.00065 1.91429 A92 1.88596 0.00023 0.00042 0.00115 0.00157 1.88753 D1 -1.12464 -0.00005 0.00170 0.00194 0.00364 -1.12100 D2 0.90828 0.00003 0.00261 0.00251 0.00512 0.91340 D3 2.94197 0.00014 0.00305 0.00130 0.00435 2.94632 D4 0.95349 -0.00016 0.00238 0.00123 0.00362 0.95711 D5 2.98641 -0.00008 0.00329 0.00181 0.00510 2.99151 D6 -1.26308 0.00003 0.00374 0.00059 0.00433 -1.25875 D7 2.98237 -0.00014 0.00214 0.00072 0.00286 2.98523 D8 -1.26790 -0.00007 0.00305 0.00129 0.00434 -1.26356 D9 0.76579 0.00005 0.00349 0.00007 0.00357 0.76936 D10 0.79209 -0.00009 -0.00071 -0.00351 -0.00422 0.78788 D11 3.03927 -0.00012 -0.00009 -0.00191 -0.00199 3.03728 D12 -1.26379 0.00002 -0.00046 -0.00227 -0.00273 -1.26652 D13 -1.26720 -0.00006 -0.00154 -0.00438 -0.00593 -1.27312 D14 0.97998 -0.00009 -0.00093 -0.00278 -0.00370 0.97628 D15 2.96011 0.00005 -0.00130 -0.00315 -0.00444 2.95566 D16 2.99500 -0.00011 -0.00163 -0.00361 -0.00524 2.98977 D17 -1.04100 -0.00014 -0.00101 -0.00201 -0.00302 -1.04402 D18 0.93912 0.00000 -0.00138 -0.00237 -0.00375 0.93537 D19 1.27376 0.00002 -0.01025 -0.01765 -0.02790 1.24585 D20 -1.54477 -0.00004 -0.00005 -0.00328 -0.00333 -1.54810 D21 -0.89240 0.00000 -0.01017 -0.01904 -0.02922 -0.92162 D22 2.57226 -0.00006 0.00002 -0.00467 -0.00464 2.56761 D23 -2.95694 0.00004 -0.01030 -0.01743 -0.02774 -2.98468 D24 0.50772 -0.00002 -0.00011 -0.00306 -0.00316 0.50455 D25 0.86113 -0.00011 -0.00094 0.00005 -0.00090 0.86024 D26 -1.27719 0.00007 -0.00112 0.00072 -0.00041 -1.27760 D27 2.99329 -0.00005 -0.00083 0.00044 -0.00039 2.99290 D28 -1.17672 -0.00012 -0.00146 -0.00051 -0.00197 -1.17869 D29 2.96814 0.00005 -0.00164 0.00016 -0.00148 2.96666 D30 0.95543 -0.00006 -0.00135 -0.00012 -0.00147 0.95397 D31 3.03093 -0.00005 -0.00176 0.00048 -0.00128 3.02965 D32 0.89260 0.00013 -0.00194 0.00115 -0.00079 0.89182 D33 -1.12010 0.00002 -0.00165 0.00087 -0.00077 -1.12087 D34 0.87245 0.00026 0.00232 0.00782 0.01014 0.88259 D35 2.93712 0.00020 0.00147 0.00703 0.00850 2.94562 D36 -1.28361 0.00017 0.00268 0.00682 0.00950 -1.27410 D37 0.78107 0.00011 0.00183 0.00603 0.00786 0.78893 D38 2.91784 0.00028 0.00239 0.00724 0.00963 2.92747 D39 -1.30067 0.00022 0.00154 0.00645 0.00798 -1.29269 D40 -0.30608 0.00003 -0.00043 -0.00121 -0.00164 -0.30772 D41 2.83420 -0.00002 -0.00065 -0.00102 -0.00167 2.83253 D42 1.82192 -0.00001 -0.00048 -0.00161 -0.00209 1.81983 D43 -1.32098 -0.00006 -0.00070 -0.00143 -0.00213 -1.32310 D44 -2.43627 -0.00002 -0.00077 -0.00140 -0.00217 -2.43844 D45 0.70402 -0.00006 -0.00099 -0.00121 -0.00220 0.70181 D46 -0.02045 0.00006 0.00157 -0.00003 0.00154 -0.01891 D47 3.11622 0.00003 -0.00026 0.00068 0.00042 3.11664 D48 3.12242 0.00010 0.00179 -0.00021 0.00157 3.12399 D49 -0.02410 0.00008 -0.00004 0.00050 0.00045 -0.02365 D50 -3.11915 -0.00017 -0.00002 -0.00209 -0.00210 -3.12125 D51 0.02429 0.00018 0.00140 0.00414 0.00555 0.02983 D52 0.02119 -0.00021 -0.00023 -0.00191 -0.00213 0.01906 D53 -3.11856 0.00014 0.00119 0.00432 0.00552 -3.11304 D54 -0.23099 -0.00009 -0.00076 0.00258 0.00182 -0.22917 D55 -2.49345 -0.00004 -0.00032 0.00197 0.00165 -2.49180 D56 1.82718 -0.00008 -0.00072 0.00168 0.00096 1.82814 D57 2.91540 -0.00007 0.00103 0.00190 0.00292 2.91832 D58 0.65294 -0.00002 0.00146 0.00129 0.00275 0.65569 D59 -1.30961 -0.00005 0.00107 0.00099 0.00206 -1.30756 D60 -1.14984 0.00007 -0.00414 -0.00079 -0.00492 -1.15477 D61 1.08778 -0.00007 -0.00392 0.00014 -0.00379 1.08399 D62 3.10165 -0.00012 -0.00385 -0.00023 -0.00407 3.09757 D63 2.05622 -0.00002 0.00374 -0.00009 0.00364 2.05986 D64 -2.07348 -0.00017 0.00333 0.00026 0.00360 -2.06989 D65 -0.02086 -0.00025 0.00332 0.00054 0.00386 -0.01700 D66 -2.45374 -0.00017 0.00147 0.00355 0.00502 -2.44873 D67 -0.34055 -0.00017 0.00255 0.00333 0.00588 -0.33467 D68 1.66137 -0.00004 0.00300 0.00429 0.00729 1.66866 D69 1.75060 -0.00009 0.00059 0.00204 0.00264 1.75324 D70 -2.41939 -0.00010 0.00168 0.00182 0.00350 -2.41589 D71 -0.41747 0.00003 0.00212 0.00278 0.00490 -0.41256 D72 -0.37702 0.00002 0.00176 0.00377 0.00553 -0.37148 D73 1.73618 0.00002 0.00284 0.00355 0.00639 1.74257 D74 -2.54508 0.00015 0.00329 0.00451 0.00780 -2.53729 D75 3.13550 -0.00012 -0.00027 -0.00375 -0.00402 3.13148 D76 -1.00179 -0.00015 -0.00066 -0.00400 -0.00466 -1.00646 D77 0.99755 -0.00007 0.00037 -0.00356 -0.00319 0.99435 D78 -1.05155 0.00013 0.00037 -0.00280 -0.00244 -1.05399 D79 1.09434 0.00010 -0.00002 -0.00306 -0.00308 1.09126 D80 3.09368 0.00018 0.00101 -0.00262 -0.00161 3.09207 D81 1.07935 0.00001 -0.00049 -0.00471 -0.00519 1.07415 D82 -3.05795 -0.00002 -0.00088 -0.00496 -0.00583 -3.06378 D83 -1.05861 0.00006 0.00015 -0.00452 -0.00437 -1.06298 D84 -3.07200 0.00002 -0.00806 -0.00017 -0.00823 -3.08023 D85 -0.97607 0.00004 -0.00823 0.00007 -0.00816 -0.98423 D86 1.13680 0.00010 -0.00926 0.00092 -0.00834 1.12846 D87 1.11818 -0.00013 -0.00875 -0.00073 -0.00947 1.10871 D88 -3.06907 -0.00011 -0.00892 -0.00048 -0.00940 -3.07847 D89 -0.95620 -0.00006 -0.00995 0.00037 -0.00958 -0.96578 D90 -0.91319 -0.00003 -0.00885 -0.00064 -0.00949 -0.92268 D91 1.18274 -0.00002 -0.00902 -0.00040 -0.00942 1.17332 D92 -2.98757 0.00004 -0.01005 0.00045 -0.00960 -2.99717 D93 -1.00967 0.00004 0.00092 -0.00112 -0.00020 -1.00987 D94 1.10084 -0.00001 0.00019 -0.00155 -0.00136 1.09948 D95 -3.09273 0.00000 0.00057 -0.00137 -0.00080 -3.09353 D96 -3.13331 0.00005 0.00096 -0.00073 0.00023 -3.13308 D97 -1.02280 0.00000 0.00023 -0.00117 -0.00093 -1.02373 D98 1.06682 0.00001 0.00061 -0.00099 -0.00037 1.06644 D99 1.11937 -0.00002 0.00040 -0.00090 -0.00051 1.11886 D100 -3.05330 -0.00007 -0.00034 -0.00134 -0.00167 -3.05497 D101 -0.96369 -0.00006 0.00004 -0.00116 -0.00111 -0.96479 D102 3.12990 -0.00011 -0.00062 -0.00283 -0.00345 3.12645 D103 -0.00991 0.00023 0.00076 0.00324 0.00399 -0.00592 D104 -3.12883 -0.00003 0.00466 0.00743 0.01210 -3.11673 D105 -1.00456 -0.00009 0.00517 0.00742 0.01259 -0.99197 D106 1.03137 -0.00004 0.00485 0.00744 0.01230 1.04367 D107 -1.06096 0.00002 -0.00140 0.00208 0.00069 -1.06027 D108 1.04314 0.00003 -0.00127 0.00198 0.00071 1.04385 D109 3.13324 0.00000 -0.00165 0.00188 0.00023 3.13347 D110 3.13590 0.00006 -0.00213 0.00193 -0.00020 3.13570 D111 -1.04319 0.00007 -0.00200 0.00182 -0.00018 -1.04337 D112 1.04692 0.00004 -0.00239 0.00173 -0.00066 1.04626 D113 1.02458 -0.00002 -0.00160 0.00204 0.00045 1.02502 D114 3.12868 -0.00001 -0.00147 0.00194 0.00047 3.12914 D115 -1.06440 -0.00004 -0.00185 0.00184 -0.00001 -1.06442 D116 -0.16628 -0.00002 -0.00235 -0.00969 -0.01203 -0.17831 D117 2.97267 0.00013 -0.00694 -0.00837 -0.01530 2.95737 D118 -2.98380 -0.00011 0.00782 0.00466 0.01247 -2.97133 D119 0.15516 0.00004 0.00323 0.00598 0.00919 0.16435 D120 2.83401 -0.00013 -0.01798 -0.04580 -0.06378 2.77023 D121 -1.37899 -0.00027 -0.01919 -0.04936 -0.06854 -1.44753 D122 0.71537 -0.00022 -0.01929 -0.04838 -0.06768 0.64769 D123 -0.31022 0.00002 -0.02257 -0.04448 -0.06704 -0.37726 D124 1.75997 -0.00013 -0.02378 -0.04804 -0.07181 1.68816 D125 -2.42886 -0.00007 -0.02388 -0.04706 -0.07095 -2.49981 Item Value Threshold Converged? Maximum Force 0.000881 0.000450 NO RMS Force 0.000177 0.000300 YES Maximum Displacement 0.148961 0.001800 NO RMS Displacement 0.019868 0.001200 NO Predicted change in Energy=-3.442961D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.095894 0.087010 0.004913 2 6 0 -0.003860 0.222845 1.541353 3 6 0 1.418240 0.195604 2.139671 4 6 0 2.349983 1.153234 1.429430 5 6 0 2.065619 1.650536 0.215204 6 6 0 0.830329 1.311192 -0.584199 7 8 0 1.090384 1.215320 -1.977867 8 6 0 2.016189 0.198074 -2.429495 9 6 0 1.263021 -0.781416 -3.360209 10 6 0 1.644726 -2.255996 -3.173364 11 1 0 1.123516 -2.886582 -3.902078 12 1 0 2.719680 -2.424036 -3.301255 13 1 0 1.358273 -2.605595 -2.175594 14 1 0 0.195033 -0.659095 -3.159112 15 1 0 1.416927 -0.479814 -4.405163 16 6 0 3.186308 0.923421 -3.109268 17 6 0 4.290002 0.006626 -3.647673 18 1 0 4.715271 -0.618737 -2.853556 19 1 0 3.923758 -0.658817 -4.436482 20 1 0 5.106557 0.600985 -4.071526 21 1 0 2.772462 1.531128 -3.924616 22 1 0 3.620684 1.626783 -2.389517 23 1 0 2.399118 -0.353785 -1.559324 24 1 0 0.148126 2.174622 -0.522528 25 1 0 2.756472 2.353136 -0.242370 26 6 0 3.630270 1.581179 2.066773 27 8 0 4.431379 2.359643 1.585101 28 8 0 3.813183 0.982986 3.267532 29 6 0 5.038112 1.319235 3.956629 30 6 0 5.068834 0.526856 5.250071 31 1 0 4.217562 0.784271 5.888100 32 1 0 5.037648 -0.548754 5.050878 33 1 0 5.989869 0.749130 5.799072 34 1 0 5.885010 1.080933 3.305862 35 1 0 5.055955 2.399081 4.134358 36 1 0 1.813747 -0.829804 2.088767 37 1 0 1.373914 0.442248 3.206583 38 1 0 -0.441716 1.208456 1.768236 39 7 0 -0.918761 -0.783409 2.081798 40 1 0 -0.672414 -1.707638 1.728235 41 1 0 -0.840434 -0.813576 3.097161 42 1 0 0.668874 -0.819175 -0.213484 43 7 0 -1.190304 -0.105950 -0.641629 44 1 0 -1.821335 0.684004 -0.675505 45 6 0 -1.717926 -1.355676 -0.826780 46 8 0 -1.071674 -2.382599 -0.631821 47 6 0 -3.167232 -1.378794 -1.284384 48 1 0 -3.371989 -2.340616 -1.756246 49 1 0 -3.824987 -1.271799 -0.413756 50 1 0 -3.394337 -0.568528 -1.985027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545655 0.000000 3 C 2.513480 1.543079 0.000000 4 C 2.871758 2.533520 1.513157 0.000000 5 C 2.523619 2.842484 2.497899 1.342578 0.000000 6 C 1.544366 2.529494 3.001607 2.527647 1.510014 7 O 2.488676 3.816711 4.254577 3.633196 2.439274 8 C 3.102613 4.455203 4.608126 3.989367 3.017702 9 C 3.666114 5.161282 5.588142 5.278730 4.397970 10 C 4.241463 5.575934 5.855764 5.771130 5.188501 11 H 5.016258 6.369494 6.788922 6.800685 6.198792 12 H 4.911248 6.154226 6.177373 5.942467 5.421755 13 H 3.687593 4.865303 5.145078 5.301743 4.932638 14 H 3.252316 4.786621 5.504893 5.383592 4.496610 15 H 4.638447 6.154138 6.579593 6.130246 5.129034 16 C 4.466359 5.682979 5.586335 4.620826 3.582842 17 C 5.562229 6.738693 6.463442 5.554760 4.751015 18 H 5.477916 6.503359 6.038698 5.203694 4.646240 19 H 5.910566 7.206803 7.088966 6.337919 5.515794 20 H 6.479835 7.600247 7.235121 6.177717 5.359563 21 H 4.968973 6.268683 6.355558 5.383967 4.201429 22 H 4.530820 5.528118 5.235702 4.052565 3.033704 23 H 2.818862 3.964972 3.866072 3.347562 2.697680 24 H 2.153845 2.844668 3.552043 3.114731 2.120305 25 H 3.503591 3.916534 3.481369 2.097597 1.086415 26 C 4.356101 3.915104 2.611170 1.492809 2.425128 27 O 5.143761 4.923328 3.750949 2.410781 2.824228 28 O 5.026498 4.257619 2.761846 2.355537 3.579986 29 C 6.446700 5.697114 4.203255 3.693281 4.789961 30 C 7.241221 6.291204 4.807407 4.730941 5.969241 31 H 7.217078 6.085213 4.715237 4.848064 6.128868 32 H 7.091325 6.191037 4.704181 4.820290 6.087165 33 H 8.291539 7.370885 5.881956 5.701390 6.884174 34 H 6.737804 6.207140 4.700621 4.002829 4.946145 35 H 6.855668 6.087808 4.697559 4.023811 4.986200 36 H 2.852019 2.170582 1.100217 2.157478 3.118615 37 H 3.465576 2.172416 1.095947 2.148600 3.299509 38 H 2.157770 1.102099 2.150179 2.812725 2.982293 39 N 2.469940 1.463445 2.534440 3.854978 4.279578 40 H 2.604016 2.051501 2.856999 4.172380 4.589491 41 H 3.354066 2.048064 2.652704 4.102247 4.777308 42 H 1.094155 2.148914 2.669955 3.068499 2.869520 43 N 1.452432 2.506226 3.825058 4.290509 3.797426 44 H 2.120175 2.903506 4.319560 4.695831 4.103165 45 C 2.462316 3.322319 4.587138 5.285167 4.943506 46 O 2.804927 3.556860 4.530780 5.334661 5.179406 47 C 3.802481 4.533978 5.935439 6.649482 6.229634 48 H 4.584895 5.365611 6.675093 7.422700 7.027339 49 H 4.170726 4.545044 6.013708 6.885374 6.605670 50 H 4.070787 4.955498 6.384193 6.900739 6.290977 6 7 8 9 10 6 C 0.000000 7 O 1.420961 0.000000 8 C 2.459758 1.447712 0.000000 9 C 3.503207 2.434672 1.546897 0.000000 10 C 4.482393 3.713024 2.591097 1.534599 0.000000 11 H 5.358693 4.530926 3.532771 2.178258 1.095593 12 H 4.990388 4.201295 2.851373 2.196254 1.095500 13 H 4.260573 3.835395 2.891000 2.177157 1.095363 14 H 3.303908 2.389650 2.140955 1.093618 2.156828 15 H 4.260465 2.978570 2.172996 1.098445 2.173486 16 C 3.475194 2.399618 1.535382 2.582339 3.534016 17 C 4.801677 3.806146 2.586666 3.141061 3.513106 18 H 4.895649 4.155767 2.851676 3.493021 3.494444 19 H 5.318864 4.193469 2.898462 2.872789 3.056212 20 H 5.563449 4.570608 3.522638 4.146055 4.577478 21 H 3.870225 2.592095 2.141114 2.818657 4.022247 22 H 3.338390 2.596377 2.148770 3.507170 4.426601 23 H 2.486789 2.085678 1.099264 2.171813 2.606269 24 H 1.102142 1.981444 3.321584 4.246597 5.375604 25 H 2.216421 2.661282 3.158453 4.666555 5.574119 26 C 3.865257 4.789988 4.973395 6.374782 6.791563 27 O 4.332744 5.016618 5.159700 6.660393 7.191144 28 O 4.882721 5.914543 6.025063 7.317334 7.528503 29 C 6.190688 7.128365 7.153432 8.497068 8.667995 30 C 7.253883 8.279199 8.270579 9.504353 9.509104 31 H 7.324046 8.475758 8.623924 9.834221 9.898124 32 H 7.274272 8.252037 8.102034 9.222165 9.058960 33 H 8.226963 9.203427 9.154404 10.420081 10.412285 34 H 6.382428 7.136125 6.974348 8.322717 8.431813 35 H 6.426834 7.381486 7.561003 8.981673 9.311768 36 H 3.563105 4.609045 4.638125 5.476950 5.454596 37 H 3.926904 5.249433 5.677808 6.680748 6.932357 38 H 2.676304 4.047303 4.968210 5.759051 6.385537 39 N 3.814998 4.951006 5.470740 5.863072 6.029652 40 H 4.088878 5.038486 5.305379 5.522324 5.449359 41 H 4.567110 5.796584 6.302987 6.791404 6.897541 42 H 2.168400 2.725782 2.785813 3.202548 3.431855 43 N 2.468714 2.955136 3.683815 3.723672 4.366896 44 H 2.726357 3.233659 4.247258 4.343771 5.186182 45 C 3.696570 3.977641 4.350453 3.953995 4.198149 46 O 4.154994 4.408102 4.407539 3.931753 3.722136 47 C 4.868960 5.033651 5.537656 4.928798 5.243345 48 H 5.689364 5.710216 5.994219 5.146563 5.213714 49 H 5.326618 5.726524 6.351619 5.899990 6.204985 50 H 4.831508 4.826478 5.482611 4.860806 5.445351 11 12 13 14 15 11 H 0.000000 12 H 1.767110 0.000000 13 H 1.764883 1.775811 0.000000 14 H 2.525031 3.083677 2.471700 0.000000 15 H 2.476230 2.587620 3.081130 1.754369 0.000000 16 C 4.404518 3.385272 4.082574 3.384460 2.603675 17 C 4.296744 2.914453 4.193537 4.177398 3.010810 18 H 4.375297 2.727989 3.959378 4.530734 3.647720 19 H 3.617994 2.419616 3.934879 3.941455 2.513409 20 H 5.296834 3.929536 5.284538 5.152026 3.859121 21 H 4.715474 4.004334 4.708661 3.467883 2.472304 22 H 5.375329 4.248789 4.803883 4.189582 3.654740 23 H 3.678413 2.724522 2.556129 2.740534 3.013201 24 H 6.163484 5.956666 5.200727 3.870882 4.871421 25 H 6.596564 5.672698 5.502848 4.913440 5.210455 26 C 7.865869 6.759190 6.378772 6.643008 7.143706 27 O 8.280940 7.049112 6.945531 7.040381 7.282355 28 O 8.579696 7.480141 6.966500 7.555739 8.170194 29 C 9.735103 8.489057 8.157798 8.831929 9.288117 30 C 10.534654 9.346201 8.872487 9.791567 10.371758 31 H 10.903939 9.847900 9.202711 10.005803 10.742101 32 H 10.046955 8.868359 8.366021 9.532420 10.125764 33 H 11.446053 10.177381 9.813316 10.761612 11.249379 34 H 9.506177 8.121460 8.008008 8.786320 9.047630 35 H 10.391661 9.165641 8.862005 9.283087 9.718744 36 H 6.371576 5.693385 4.641731 5.494507 6.515450 37 H 7.853462 7.237308 6.185258 6.566946 7.667511 38 H 7.167409 6.992079 5.774144 5.307726 6.664508 39 N 6.663408 6.701281 5.160488 5.359396 6.901324 40 H 6.026252 6.108625 4.491092 5.073270 6.594807 41 H 7.559352 7.497180 5.987285 6.343264 7.841679 42 H 4.252834 4.039271 2.741613 2.987787 4.271407 43 N 4.869929 5.266414 3.885424 2.926234 4.593650 44 H 5.641987 6.097155 4.814732 3.469576 5.074561 45 C 4.458130 5.191990 3.583936 3.095869 4.837278 46 O 3.970823 4.637020 2.887491 3.310923 4.904267 47 C 5.247501 6.309994 4.772786 3.916298 5.618001 48 H 5.011212 6.285097 4.756201 4.185593 5.780403 49 H 6.266067 7.245548 5.634649 4.906419 6.635980 50 H 5.427657 6.523540 5.174289 3.777599 5.386389 16 17 18 19 20 16 C 0.000000 17 C 1.532493 0.000000 18 H 2.186634 1.096611 0.000000 19 H 2.192899 1.095066 1.770242 0.000000 20 H 2.171926 1.095297 1.767562 1.766156 0.000000 21 H 1.097893 2.168809 3.089271 2.526528 2.516893 22 H 1.096104 2.157743 2.540830 3.083162 2.467638 23 H 2.157139 2.840165 2.666420 3.270414 3.814835 24 H 4.181779 5.623333 5.839123 6.132113 6.297440 25 H 3.232329 4.410659 4.414432 5.293864 4.822382 26 C 5.236520 5.964005 5.497862 6.884478 6.388968 27 O 5.064586 5.739216 5.352851 6.754868 5.962061 28 O 6.407815 7.000049 6.391165 7.877790 7.461937 29 C 7.315241 7.752936 7.087917 8.694757 8.060511 30 C 8.577863 8.946903 8.191835 9.825800 9.321968 31 H 9.057344 9.567704 8.867508 10.429086 10.000903 32 H 8.496043 8.748269 7.911314 9.553161 9.194830 33 H 9.340710 9.627142 8.852323 10.536494 9.911150 34 H 6.961444 7.214557 6.495813 8.174175 7.433854 35 H 7.625174 8.177440 7.619332 9.170164 8.400728 36 H 5.654847 6.303824 5.734976 6.860048 7.130145 37 H 6.588343 7.461512 7.001116 8.132065 8.180995 38 H 6.085544 7.291476 7.161990 7.812976 8.078067 39 N 6.834619 7.783457 7.491805 8.121175 8.722637 40 H 6.724109 7.514298 7.155814 7.760707 8.506673 41 H 7.599445 8.513923 8.143393 8.915001 9.421133 42 H 4.214223 5.058475 4.835647 5.334200 6.049328 43 N 5.128701 6.251619 6.327037 6.392199 7.205166 44 H 5.572882 6.829427 7.012009 6.996729 7.715928 45 C 5.869884 6.775581 6.785051 6.733807 7.805796 46 O 5.932783 6.599343 6.444846 6.511621 7.674886 47 C 6.999847 7.944486 8.073031 7.793344 8.952277 48 H 7.449554 8.233660 8.341027 7.952360 9.268186 49 H 7.825792 8.828683 8.905904 8.752206 9.831535 50 H 6.840666 7.883164 8.156139 7.718309 8.830993 21 22 23 24 25 21 H 0.000000 22 H 1.756463 0.000000 23 H 3.047440 2.470646 0.000000 24 H 4.344586 3.980506 3.540446 0.000000 25 H 3.772916 2.425838 3.031418 2.629415 0.000000 26 C 6.052692 4.456533 4.290501 4.379724 2.586809 27 O 5.813383 4.122123 4.623871 4.777299 2.478912 28 O 7.287699 5.696817 5.204332 5.405293 3.913228 29 C 8.203176 6.509781 6.339481 6.686291 4.889419 30 C 9.510877 7.853043 7.366871 7.762178 6.232915 31 H 9.946634 8.341764 7.750229 7.719426 6.494520 32 H 9.487702 7.880370 7.120016 7.898548 6.453155 33 H 10.271969 8.569499 8.261714 8.724713 7.037522 34 H 7.884824 6.153248 6.154664 6.983162 4.898591 35 H 8.421090 6.724387 6.859670 6.769324 4.944237 36 H 6.530996 5.418013 3.725295 4.315058 4.056357 37 H 7.348169 6.145520 4.939492 4.290681 4.178305 38 H 6.545504 5.827950 4.645815 2.555189 3.947307 39 N 7.420190 6.812359 4.944762 4.082978 5.361623 40 H 7.369634 6.819453 4.698434 4.561926 5.668371 41 H 8.237476 7.480678 5.691130 4.796742 5.841084 42 H 4.870473 4.408061 2.240897 3.054424 3.797691 43 N 5.400143 5.403987 3.713158 2.646997 4.667286 44 H 5.690107 5.782926 4.435129 2.474697 4.891823 45 C 6.172018 6.311731 4.300053 4.004713 5.840981 46 O 6.398214 6.417387 4.125863 4.718912 6.101931 47 C 7.121687 7.505372 5.666612 4.919227 7.078373 48 H 7.579347 8.064661 6.106714 5.856675 7.866458 49 H 7.981784 8.230639 6.394886 5.260730 7.515659 50 H 6.797056 7.361625 5.813043 4.713048 7.028899 26 27 28 29 30 26 C 0.000000 27 O 1.216466 0.000000 28 O 1.353925 2.260072 0.000000 29 C 2.371116 2.659835 1.445119 0.000000 30 C 3.648898 4.146983 2.390644 1.517169 0.000000 31 H 3.947470 4.587300 2.659021 2.165657 1.094535 32 H 3.927113 4.564861 2.650636 2.164894 1.094344 33 H 4.493337 4.772861 3.346842 2.150688 1.095040 34 H 2.620961 2.590205 2.074495 1.094313 2.180159 35 H 2.641297 2.624950 2.073932 1.094520 2.179498 36 H 3.018788 4.156711 2.945070 4.301605 4.736029 37 H 2.772629 3.956475 2.499228 3.841617 4.223202 38 H 4.099892 5.010571 4.516956 5.901682 6.553924 39 N 5.126908 6.224908 5.188199 6.589418 6.899714 40 H 5.426234 6.527784 5.452474 6.836505 7.096353 41 H 5.175302 6.336218 4.991273 6.312279 6.430493 42 H 4.441974 5.243685 5.025130 6.407252 7.142961 43 N 5.780985 6.529992 6.442220 7.871994 8.619130 44 H 6.168064 6.856715 6.883656 8.301337 9.089092 45 C 6.752848 7.578569 7.268142 8.699436 9.302267 46 O 6.715819 7.595209 7.098869 8.490402 8.987070 47 C 8.136198 8.941406 8.661647 10.103229 10.684727 48 H 8.889745 9.703071 9.376106 10.805611 11.338359 49 H 8.359029 9.238527 8.773686 10.216077 10.696455 50 H 8.389483 9.086354 9.052343 10.486807 11.188020 31 32 33 34 35 31 H 0.000000 32 H 1.774948 0.000000 33 H 1.774889 1.775112 0.000000 34 H 3.088097 2.533571 2.517377 0.000000 35 H 2.527079 3.087083 2.523056 1.763874 0.000000 36 H 4.776871 4.387099 5.805118 4.659122 5.012191 37 H 3.923500 4.219770 5.303039 4.557165 4.271696 38 H 6.233947 6.624724 7.604204 6.512144 6.102500 39 N 6.582353 6.659528 7.993496 7.159986 7.073788 40 H 6.886651 6.707293 8.184952 7.298277 7.447737 41 H 5.993812 6.199919 7.509688 6.990301 6.794435 42 H 7.238339 6.846373 8.180672 6.572996 6.964724 43 N 8.524956 8.449148 9.683423 8.188495 8.252332 44 H 8.919600 9.019802 10.145901 8.683121 8.565827 45 C 9.214066 8.990872 10.379896 8.990018 9.197638 46 O 8.972985 8.542826 10.051343 8.711879 9.117498 47 C 10.519438 10.399258 11.770978 10.443356 10.547792 48 H 11.216159 10.966754 12.420698 11.091616 11.322287 49 H 10.422256 10.437017 11.790453 10.660907 10.631643 50 H 11.034365 10.981927 12.263431 10.808353 10.847166 36 37 38 39 40 36 H 0.000000 37 H 1.749594 0.000000 38 H 3.056853 2.439760 0.000000 39 N 2.732910 2.832620 2.072056 0.000000 40 H 2.661122 3.315868 2.925478 1.019751 0.000000 41 H 2.839330 2.548020 2.452270 1.018826 1.643634 42 H 2.571227 3.712832 3.044981 2.791090 2.521646 43 N 4.123512 4.656659 2.845259 2.819528 2.906867 44 H 4.811095 5.033753 2.854868 3.251256 3.580216 45 C 4.609736 5.390735 3.864918 3.070176 2.782998 46 O 4.258923 5.356679 4.364951 3.153493 2.486935 47 C 6.040669 6.641309 4.841569 4.091612 3.925319 48 H 6.630123 7.409291 5.796928 4.813917 4.453086 49 H 6.184925 6.563032 4.728559 3.861666 3.836248 50 H 6.617265 7.121144 5.095353 4.765891 4.742863 41 42 43 44 45 41 H 0.000000 42 H 3.638463 0.000000 43 N 3.821216 2.036797 0.000000 44 H 4.175874 2.945192 1.011620 0.000000 45 C 4.057237 2.522059 1.369116 2.047895 0.000000 46 O 4.052235 2.376722 2.279759 3.157208 1.228911 47 C 4.993135 4.021904 2.437521 2.537185 1.520008 48 H 5.682972 4.585136 3.315999 3.566630 2.137741 49 H 4.630773 4.521036 2.890101 2.812170 2.148798 50 H 5.693075 4.439693 2.622300 2.399587 2.184375 46 47 48 49 50 46 O 0.000000 47 C 2.413468 0.000000 48 H 2.560770 1.090724 0.000000 49 H 2.976939 1.096396 1.774783 0.000000 50 H 3.242960 1.094992 1.786935 1.774526 0.000000 Stoichiometry C16H28N2O4 Framework group C1[X(C16H28N2O4)] Deg. of freedom 144 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.976527 -1.026866 -0.426344 2 6 0 -0.124601 -2.111511 -0.436927 3 6 0 -1.429693 -1.505360 0.120217 4 6 0 -1.766782 -0.184885 -0.537324 5 6 0 -0.850967 0.523576 -1.216943 6 6 0 0.593958 0.119633 -1.387722 7 8 0 1.480260 1.229573 -1.347346 8 6 0 1.539608 2.009726 -0.129270 9 6 0 2.972063 1.921659 0.447973 10 6 0 3.034789 1.798169 1.976309 11 1 0 4.074004 1.803063 2.323198 12 1 0 2.515589 2.621423 2.479104 13 1 0 2.585219 0.855409 2.306327 14 1 0 3.446953 1.045544 -0.002475 15 1 0 3.551890 2.792877 0.114266 16 6 0 1.101849 3.437327 -0.486652 17 6 0 1.085433 4.421522 0.687922 18 1 0 0.427488 4.074138 1.493520 19 1 0 2.083369 4.571303 1.113199 20 1 0 0.717061 5.399752 0.360749 21 1 0 1.773470 3.803985 -1.273960 22 1 0 0.101232 3.389800 -0.931568 23 1 0 0.830525 1.594164 0.600722 24 1 0 0.714780 -0.251200 -2.418548 25 1 0 -1.149157 1.454639 -1.690759 26 6 0 -3.147116 0.376913 -0.450500 27 8 0 -3.517961 1.416869 -0.961141 28 8 0 -3.960884 -0.413349 0.288678 29 6 0 -5.317921 0.057170 0.448143 30 6 0 -6.048461 -0.939923 1.327870 31 1 0 -6.066088 -1.931836 0.865480 32 1 0 -5.566879 -1.024376 2.306918 33 1 0 -7.082378 -0.612582 1.479446 34 1 0 -5.293923 1.058065 0.889908 35 1 0 -5.776850 0.147376 -0.541413 36 1 0 -1.334073 -1.376154 1.208629 37 1 0 -2.254555 -2.212863 -0.021701 38 1 0 -0.310987 -2.397157 -1.484919 39 7 0 0.340495 -3.314113 0.255248 40 1 0 0.719319 -3.068380 1.169578 41 1 0 -0.440716 -3.949846 0.408743 42 1 0 1.050085 -0.635937 0.592940 43 7 0 2.298006 -1.543676 -0.736439 44 1 0 2.478760 -1.826846 -1.690650 45 6 0 3.126406 -2.023956 0.242114 46 8 0 2.888387 -1.882127 1.439384 47 6 0 4.360281 -2.753836 -0.263108 48 1 0 5.114478 -2.757151 0.524837 49 1 0 4.097818 -3.792271 -0.497312 50 1 0 4.773403 -2.294290 -1.167074 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3311062 0.1744748 0.1303446 Standard basis: 6-31G(d) (6D, 7F) There are 386 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 386 basis functions, 728 primitive gaussians, 386 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1968.9735495479 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 386 RedAO= T NBF= 386 NBsUse= 386 1.00D-06 NBFU= 386 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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) = -1036.97361488 A.U. after 11 cycles Convg = 0.4479D-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 -0.000059006 0.000221681 -0.000877718 2 6 0.000087485 -0.000196359 0.000376284 3 6 -0.000056703 0.000167177 0.000085060 4 6 -0.001316511 -0.000540261 -0.000739240 5 6 0.000115871 -0.000064170 0.000050088 6 6 -0.000651193 -0.000640830 -0.000316258 7 8 0.000655704 0.000558191 0.000032424 8 6 -0.000661219 -0.000245833 0.000048240 9 6 0.000299881 -0.000096399 0.000285695 10 6 0.000099011 0.000476509 -0.000029166 11 1 -0.000231537 -0.000105378 -0.000075268 12 1 0.000215378 -0.000054640 0.000011999 13 1 -0.000106258 -0.000264287 0.000110677 14 1 -0.000290714 -0.000140768 0.000038213 15 1 0.000045126 0.000070810 -0.000203338 16 6 -0.000166065 -0.000099071 -0.000138760 17 6 -0.000163492 0.000143072 0.000089895 18 1 0.000118951 -0.000128242 0.000211637 19 1 -0.000102353 -0.000102555 -0.000188939 20 1 0.000192472 0.000050116 -0.000116295 21 1 -0.000054442 0.000185184 -0.000155001 22 1 0.000107910 0.000184046 0.000284482 23 1 0.000191237 -0.000011335 0.000315921 24 1 0.000001232 0.000176651 0.000033629 25 1 0.000341410 0.000071776 -0.000060241 26 6 0.001292349 0.000530177 0.000336627 27 8 -0.000540487 -0.000237711 0.000038134 28 8 -0.000120471 -0.000158889 -0.000039110 29 6 0.000104515 0.000027212 0.000291600 30 6 -0.000152915 0.000193153 -0.000276793 31 1 -0.000166966 0.000022195 0.000128572 32 1 0.000039335 -0.000267939 -0.000038893 33 1 0.000192340 0.000046769 0.000146304 34 1 0.000113118 -0.000221909 -0.000167407 35 1 -0.000042458 0.000279697 0.000033135 36 1 0.000210233 -0.000152116 -0.000126330 37 1 0.000025105 0.000024696 0.000304371 38 1 0.000107753 0.000177750 0.000284132 39 7 0.000179634 -0.000019156 -0.000269745 40 1 0.000254009 0.000040307 0.000257997 41 1 -0.000220993 0.000172116 -0.000000879 42 1 0.000139434 -0.000096988 -0.000085977 43 7 -0.000026916 -0.000234179 0.000011754 44 1 -0.000036436 0.000041061 -0.000174431 45 6 0.000098028 0.000440752 0.000758734 46 8 -0.000301694 -0.000010722 -0.000122816 47 6 0.000526094 0.000049924 -0.000193684 48 1 -0.000176236 -0.000150495 -0.000258068 49 1 0.000091551 -0.000224579 0.000310661 50 1 -0.000200102 0.000113790 -0.000221910 ------------------------------------------------------------------- Cartesian Forces: Max 0.001316511 RMS 0.000291526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000945343 RMS 0.000171137 Search for a local minimum. Step number 11 out of a maximum of 277 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 DE= -5.61D-05 DEPred=-3.44D-05 R= 1.63D+00 SS= 1.41D+00 RLast= 1.84D-01 DXNew= 1.4964D+00 5.5262D-01 Trust test= 1.63D+00 RLast= 1.84D-01 DXMaxT set to 8.90D-01 ITU= 1 1 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00058 0.00235 0.00250 0.00280 0.00320 Eigenvalues --- 0.00330 0.00485 0.00657 0.00789 0.01038 Eigenvalues --- 0.01218 0.01275 0.01371 0.01412 0.01548 Eigenvalues --- 0.01776 0.01871 0.01995 0.02056 0.02555 Eigenvalues --- 0.03085 0.03121 0.03191 0.03266 0.03539 Eigenvalues --- 0.03809 0.04090 0.04357 0.04532 0.04551 Eigenvalues --- 0.04718 0.04781 0.04845 0.04939 0.05258 Eigenvalues --- 0.05305 0.05341 0.05367 0.05499 0.05517 Eigenvalues --- 0.05532 0.05547 0.05552 0.05638 0.05769 Eigenvalues --- 0.05869 0.06297 0.07078 0.07425 0.07755 Eigenvalues --- 0.07973 0.08564 0.08684 0.09305 0.09494 Eigenvalues --- 0.11257 0.12171 0.12441 0.12471 0.13649 Eigenvalues --- 0.15325 0.15407 0.15809 0.15900 0.15992 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16008 0.16023 0.16032 0.16110 Eigenvalues --- 0.16185 0.16376 0.16962 0.17815 0.19299 Eigenvalues --- 0.20039 0.21597 0.21933 0.21970 0.22086 Eigenvalues --- 0.23038 0.24443 0.24687 0.24982 0.25021 Eigenvalues --- 0.25099 0.26457 0.26704 0.27466 0.27681 Eigenvalues --- 0.28062 0.28177 0.28766 0.29031 0.29136 Eigenvalues --- 0.30247 0.30512 0.30735 0.30848 0.31542 Eigenvalues --- 0.31683 0.31757 0.31879 0.31900 0.31964 Eigenvalues --- 0.31986 0.32015 0.32028 0.32039 0.32083 Eigenvalues --- 0.32109 0.32123 0.32145 0.32163 0.32179 Eigenvalues --- 0.32191 0.32202 0.32208 0.32228 0.32260 Eigenvalues --- 0.32333 0.32745 0.33117 0.34699 0.35573 Eigenvalues --- 0.38399 0.39460 0.40290 0.42094 0.44119 Eigenvalues --- 0.44390 0.44570 0.47530 0.47892 0.50023 Eigenvalues --- 0.50963 0.54980 0.99279 1.00897 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.79456504D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.16010 -0.75682 -1.06535 0.17998 0.48210 Iteration 1 RMS(Cart)= 0.02761155 RMS(Int)= 0.00107225 Iteration 2 RMS(Cart)= 0.00111170 RMS(Int)= 0.00011501 Iteration 3 RMS(Cart)= 0.00000204 RMS(Int)= 0.00011500 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011500 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92086 0.00071 0.00097 0.00024 0.00122 2.92208 R2 2.91843 -0.00021 0.00018 -0.00039 -0.00022 2.91821 R3 2.06765 0.00017 0.00008 0.00011 0.00019 2.06784 R4 2.74470 -0.00003 0.00017 -0.00004 0.00014 2.74484 R5 2.91600 -0.00012 -0.00111 0.00012 -0.00100 2.91500 R6 2.08267 0.00017 0.00057 -0.00016 0.00041 2.08308 R7 2.76551 -0.00027 0.00019 0.00000 0.00019 2.76571 R8 2.85945 -0.00034 -0.00142 0.00030 -0.00112 2.85834 R9 2.07911 0.00022 0.00078 -0.00006 0.00072 2.07983 R10 2.07104 0.00030 0.00091 -0.00032 0.00059 2.07163 R11 2.53710 -0.00016 0.00009 -0.00007 0.00002 2.53713 R12 2.82100 0.00087 0.00200 0.00038 0.00238 2.82338 R13 2.85351 0.00010 -0.00016 0.00032 0.00016 2.85368 R14 2.05303 0.00029 0.00112 -0.00029 0.00083 2.05386 R15 2.68523 -0.00051 -0.00060 -0.00025 -0.00085 2.68437 R16 2.08275 0.00014 0.00024 0.00006 0.00031 2.08305 R17 2.73578 -0.00038 -0.00125 -0.00029 -0.00154 2.73424 R18 2.92321 -0.00003 0.00211 -0.00105 0.00105 2.92427 R19 2.90145 0.00007 0.00039 -0.00028 0.00011 2.90156 R20 2.07731 0.00032 0.00115 -0.00007 0.00108 2.07839 R21 2.89997 -0.00005 -0.00082 0.00016 -0.00066 2.89931 R22 2.06664 0.00027 0.00010 0.00026 0.00036 2.06700 R23 2.07576 0.00022 0.00062 -0.00004 0.00058 2.07634 R24 2.07037 0.00022 0.00024 0.00018 0.00042 2.07079 R25 2.07019 0.00022 0.00092 -0.00010 0.00082 2.07102 R26 2.06994 0.00021 0.00090 -0.00036 0.00054 2.07048 R27 2.89599 0.00005 0.00058 -0.00031 0.00027 2.89626 R28 2.07472 0.00024 0.00065 -0.00007 0.00058 2.07530 R29 2.07134 0.00035 0.00113 -0.00026 0.00088 2.07221 R30 2.07229 0.00027 0.00094 -0.00021 0.00073 2.07302 R31 2.06937 0.00023 0.00055 0.00005 0.00060 2.06998 R32 2.06981 0.00022 0.00069 -0.00016 0.00053 2.07034 R33 2.29879 -0.00052 -0.00067 -0.00019 -0.00086 2.29793 R34 2.55855 0.00010 0.00089 -0.00048 0.00041 2.55895 R35 2.73088 0.00015 0.00001 -0.00007 -0.00007 2.73081 R36 2.86703 -0.00003 -0.00002 -0.00008 -0.00009 2.86694 R37 2.06795 0.00023 0.00081 -0.00018 0.00063 2.06858 R38 2.06834 0.00028 0.00121 -0.00023 0.00098 2.06932 R39 2.06837 0.00021 0.00056 -0.00008 0.00048 2.06885 R40 2.06801 0.00027 0.00088 -0.00018 0.00070 2.06871 R41 2.06933 0.00024 0.00086 -0.00021 0.00066 2.06998 R42 1.92705 -0.00006 -0.00016 0.00010 -0.00006 1.92699 R43 1.92530 -0.00002 -0.00022 0.00015 -0.00007 1.92523 R44 1.91169 0.00006 0.00033 -0.00016 0.00017 1.91186 R45 2.58725 -0.00025 0.00040 0.00037 0.00077 2.58803 R46 2.32231 -0.00017 -0.00049 -0.00016 -0.00065 2.32165 R47 2.87240 -0.00012 -0.00057 -0.00014 -0.00071 2.87168 R48 2.06117 0.00028 0.00107 0.00020 0.00128 2.06245 R49 2.07189 0.00017 0.00053 -0.00022 0.00031 2.07220 R50 2.06924 0.00027 0.00068 -0.00044 0.00024 2.06947 A1 1.91794 -0.00010 0.00178 -0.00034 0.00144 1.91938 A2 1.88073 -0.00002 0.00156 -0.00037 0.00121 1.88194 A3 1.97906 0.00011 -0.00339 0.00047 -0.00293 1.97613 A4 1.90850 0.00001 -0.00291 0.00084 -0.00207 1.90643 A5 1.93546 0.00004 0.00241 -0.00037 0.00206 1.93752 A6 1.83885 -0.00003 0.00036 -0.00019 0.00016 1.83901 A7 1.90118 0.00009 0.00236 -0.00019 0.00217 1.90334 A8 1.88480 -0.00002 0.00026 0.00012 0.00038 1.88518 A9 1.92518 0.00010 0.00005 -0.00049 -0.00044 1.92474 A10 1.87770 0.00000 -0.00043 0.00013 -0.00032 1.87739 A11 2.00515 -0.00019 -0.00136 0.00080 -0.00056 2.00459 A12 1.86556 0.00003 -0.00089 -0.00037 -0.00126 1.86430 A13 1.95445 -0.00024 -0.00189 0.00017 -0.00173 1.95272 A14 1.90690 0.00016 0.00034 0.00008 0.00042 1.90732 A15 1.91370 0.00008 0.00163 -0.00023 0.00141 1.91511 A16 1.92492 -0.00009 -0.00152 -0.00026 -0.00177 1.92315 A17 1.91709 0.00013 0.00124 0.00027 0.00151 1.91860 A18 1.84349 -0.00002 0.00034 -0.00005 0.00030 1.84379 A19 2.12763 0.00039 0.00161 -0.00009 0.00152 2.12915 A20 2.10497 -0.00020 -0.00050 0.00007 -0.00043 2.10454 A21 2.05058 -0.00019 -0.00111 0.00002 -0.00109 2.04949 A22 2.17586 -0.00008 0.00086 -0.00023 0.00063 2.17650 A23 2.07805 -0.00012 -0.00234 0.00021 -0.00212 2.07593 A24 2.02926 0.00019 0.00147 0.00000 0.00148 2.03074 A25 1.94468 -0.00006 -0.00068 0.00007 -0.00062 1.94405 A26 1.99071 0.00014 0.00030 -0.00029 0.00004 1.99075 A27 1.88104 0.00012 0.00114 0.00048 0.00163 1.88266 A28 1.96566 -0.00021 -0.00073 0.00005 -0.00069 1.96496 A29 1.87621 -0.00002 -0.00124 0.00012 -0.00111 1.87510 A30 1.79366 0.00004 0.00134 -0.00040 0.00095 1.79461 A31 2.06055 -0.00095 -0.00187 0.00062 -0.00125 2.05930 A32 1.89785 0.00024 0.00386 -0.00075 0.00310 1.90094 A33 1.86871 -0.00034 -0.00179 0.00016 -0.00162 1.86709 A34 1.90559 0.00003 -0.00044 0.00103 0.00061 1.90620 A35 1.98648 0.00011 0.00014 -0.00121 -0.00108 1.98540 A36 1.90498 -0.00004 -0.00031 0.00094 0.00063 1.90561 A37 1.89880 0.00000 -0.00153 -0.00009 -0.00160 1.89720 A38 1.99772 0.00016 0.00150 -0.00037 0.00113 1.99885 A39 1.86923 0.00008 0.00258 -0.00038 0.00219 1.87142 A40 1.90741 -0.00009 -0.00073 0.00005 -0.00069 1.90672 A41 1.90497 -0.00015 -0.00200 0.00131 -0.00069 1.90428 A42 1.92283 -0.00005 -0.00227 -0.00019 -0.00246 1.92037 A43 1.85568 0.00004 0.00103 -0.00042 0.00061 1.85629 A44 1.93237 -0.00013 -0.00176 0.00004 -0.00172 1.93065 A45 1.95762 0.00004 0.00006 0.00028 0.00034 1.95796 A46 1.93108 0.00025 0.00275 -0.00041 0.00235 1.93343 A47 1.87641 0.00006 0.00179 -0.00044 0.00135 1.87776 A48 1.87314 -0.00014 -0.00225 -0.00011 -0.00236 1.87078 A49 1.89019 -0.00009 -0.00073 0.00064 -0.00008 1.89011 A50 2.00621 -0.00010 -0.00232 -0.00050 -0.00282 2.00339 A51 1.87866 0.00008 0.00133 0.00026 0.00160 1.88026 A52 1.89066 -0.00003 0.00004 -0.00032 -0.00028 1.89038 A53 1.91952 0.00002 0.00078 -0.00016 0.00063 1.92015 A54 1.90623 0.00007 0.00024 0.00064 0.00087 1.90709 A55 1.85651 -0.00002 0.00009 0.00013 0.00021 1.85673 A56 1.94554 -0.00002 -0.00036 -0.00023 -0.00059 1.94495 A57 1.95599 -0.00007 -0.00148 0.00046 -0.00102 1.95496 A58 1.92649 0.00012 0.00194 -0.00029 0.00166 1.92814 A59 1.88052 0.00005 0.00013 -0.00006 0.00007 1.88059 A60 1.87609 -0.00004 -0.00009 0.00008 -0.00001 1.87608 A61 1.87584 -0.00004 -0.00013 0.00004 -0.00009 1.87575 A62 2.18854 -0.00028 -0.00058 0.00049 -0.00011 2.18843 A63 1.94749 -0.00003 -0.00030 0.00036 0.00003 1.94752 A64 2.14711 0.00032 0.00089 -0.00075 0.00012 2.14723 A65 2.02040 0.00020 0.00159 -0.00095 0.00064 2.02104 A66 1.87776 -0.00012 -0.00029 -0.00007 -0.00036 1.87740 A67 1.89837 0.00000 -0.00017 0.00006 -0.00011 1.89826 A68 1.89738 0.00002 -0.00032 0.00002 -0.00030 1.89708 A69 1.95798 0.00001 -0.00030 0.00013 -0.00016 1.95782 A70 1.95682 0.00003 0.00068 -0.00043 0.00024 1.95706 A71 1.87422 0.00006 0.00036 0.00030 0.00066 1.87489 A72 1.93733 0.00003 0.00073 -0.00026 0.00047 1.93780 A73 1.93647 0.00001 -0.00080 0.00030 -0.00050 1.93596 A74 1.91606 0.00002 -0.00008 0.00017 0.00009 1.91615 A75 1.89135 -0.00001 0.00020 -0.00007 0.00013 1.89149 A76 1.89038 -0.00002 0.00020 -0.00013 0.00007 1.89046 A77 1.89097 -0.00003 -0.00025 -0.00001 -0.00027 1.89070 A78 1.92210 -0.00014 -0.00109 0.00042 -0.00068 1.92142 A79 1.91807 0.00006 -0.00023 -0.00080 -0.00103 1.91704 A80 1.87562 0.00000 -0.00050 -0.00043 -0.00093 1.87469 A81 2.05280 0.00014 -0.00003 -0.00116 -0.00011 2.05269 A82 2.12085 -0.00010 -0.00245 -0.00087 -0.00227 2.11858 A83 2.05767 -0.00001 -0.00117 -0.00153 -0.00160 2.05607 A84 2.13964 0.00019 0.00079 0.00041 0.00124 2.14088 A85 2.00650 0.00026 0.00069 0.00114 0.00186 2.00836 A86 2.13704 -0.00045 -0.00158 -0.00157 -0.00311 2.13393 A87 1.89932 0.00021 0.00177 0.00027 0.00204 1.90136 A88 1.90866 -0.00044 -0.00528 -0.00204 -0.00730 1.90136 A89 1.95966 0.00031 0.00279 0.00362 0.00642 1.96608 A90 1.89332 -0.00001 -0.00125 -0.00226 -0.00351 1.88981 A91 1.91429 -0.00023 -0.00049 -0.00055 -0.00105 1.91324 A92 1.88753 0.00015 0.00224 0.00075 0.00299 1.89052 D1 -1.12100 -0.00004 0.00322 -0.00044 0.00279 -1.11821 D2 0.91340 -0.00001 0.00411 -0.00032 0.00379 0.91719 D3 2.94632 0.00006 0.00322 -0.00097 0.00225 2.94857 D4 0.95711 -0.00011 0.00165 0.00017 0.00183 0.95895 D5 2.99151 -0.00008 0.00254 0.00028 0.00283 2.99434 D6 -1.25875 0.00000 0.00166 -0.00036 0.00129 -1.25746 D7 2.98523 -0.00010 0.00117 -0.00004 0.00113 2.98636 D8 -1.26356 -0.00007 0.00205 0.00008 0.00213 -1.26143 D9 0.76936 0.00001 0.00117 -0.00057 0.00060 0.76996 D10 0.78788 -0.00003 -0.00551 0.00140 -0.00411 0.78377 D11 3.03728 -0.00025 -0.00687 0.00126 -0.00560 3.03168 D12 -1.26652 -0.00005 -0.00432 0.00092 -0.00340 -1.26992 D13 -1.27312 0.00005 -0.00674 0.00154 -0.00520 -1.27832 D14 0.97628 -0.00017 -0.00811 0.00141 -0.00669 0.96959 D15 2.95566 0.00003 -0.00555 0.00106 -0.00449 2.95118 D16 2.98977 0.00006 -0.00684 0.00148 -0.00535 2.98442 D17 -1.04402 -0.00016 -0.00820 0.00135 -0.00684 -1.05086 D18 0.93537 0.00004 -0.00564 0.00101 -0.00463 0.93073 D19 1.24585 0.00005 -0.00548 -0.01030 -0.01585 1.23000 D20 -1.54810 -0.00003 -0.00447 0.00152 -0.00290 -1.55099 D21 -0.92162 0.00007 -0.00717 -0.00991 -0.01715 -0.93877 D22 2.56761 -0.00001 -0.00616 0.00190 -0.00419 2.56342 D23 -2.98468 0.00006 -0.00517 -0.01061 -0.01584 -3.00053 D24 0.50455 -0.00002 -0.00416 0.00120 -0.00289 0.50166 D25 0.86024 -0.00009 -0.00029 -0.00013 -0.00042 0.85982 D26 -1.27760 0.00007 0.00266 0.00003 0.00269 -1.27491 D27 2.99290 -0.00004 0.00115 0.00016 0.00131 2.99421 D28 -1.17869 -0.00011 -0.00161 -0.00024 -0.00185 -1.18054 D29 2.96666 0.00005 0.00134 -0.00008 0.00126 2.96792 D30 0.95397 -0.00006 -0.00017 0.00005 -0.00011 0.95385 D31 3.02965 -0.00003 0.00066 -0.00035 0.00031 3.02997 D32 0.89182 0.00013 0.00362 -0.00020 0.00342 0.89524 D33 -1.12087 0.00002 0.00211 -0.00006 0.00205 -1.11883 D34 0.88259 0.00022 0.02755 0.01084 0.03839 0.92098 D35 2.94562 0.00017 0.02613 0.01008 0.03621 2.98184 D36 -1.27410 0.00016 0.02538 0.01089 0.03627 -1.23784 D37 0.78893 0.00012 0.02396 0.01013 0.03409 0.82302 D38 2.92747 0.00026 0.02738 0.01051 0.03789 2.96536 D39 -1.29269 0.00021 0.02596 0.00975 0.03571 -1.25697 D40 -0.30772 0.00002 -0.00300 -0.00016 -0.00316 -0.31087 D41 2.83253 -0.00003 -0.00426 -0.00077 -0.00503 2.82751 D42 1.81983 0.00000 -0.00492 -0.00012 -0.00505 1.81478 D43 -1.32310 -0.00006 -0.00618 -0.00073 -0.00692 -1.33002 D44 -2.43844 -0.00001 -0.00466 -0.00017 -0.00483 -2.44327 D45 0.70181 -0.00006 -0.00592 -0.00078 -0.00670 0.69511 D46 -0.01891 0.00002 0.00262 0.00110 0.00373 -0.01518 D47 3.11664 0.00000 0.00510 -0.00245 0.00266 3.11930 D48 3.12399 0.00007 0.00384 0.00170 0.00554 3.12953 D49 -0.02365 0.00006 0.00632 -0.00186 0.00447 -0.01918 D50 -3.12125 0.00009 -0.00076 0.00677 0.00600 -3.11524 D51 0.02983 -0.00008 0.00096 -0.00485 -0.00388 0.02595 D52 0.01906 0.00004 -0.00196 0.00618 0.00422 0.02328 D53 -3.11304 -0.00012 -0.00023 -0.00543 -0.00567 -3.11871 D54 -0.22917 -0.00013 0.00181 -0.00176 0.00006 -0.22911 D55 -2.49180 -0.00009 0.00257 -0.00145 0.00113 -2.49066 D56 1.82814 -0.00002 0.00206 -0.00107 0.00100 1.82914 D57 2.91832 -0.00011 -0.00060 0.00170 0.00111 2.91943 D58 0.65569 -0.00008 0.00016 0.00201 0.00219 0.65788 D59 -1.30756 0.00000 -0.00035 0.00239 0.00205 -1.30551 D60 -1.15477 0.00014 -0.00539 0.00075 -0.00464 -1.15941 D61 1.08399 -0.00001 -0.00673 0.00063 -0.00611 1.07788 D62 3.09757 -0.00010 -0.00775 0.00056 -0.00719 3.09039 D63 2.05986 -0.00012 -0.01078 -0.00326 -0.01404 2.04582 D64 -2.06989 -0.00005 -0.00945 -0.00508 -0.01451 -2.08439 D65 -0.01700 -0.00023 -0.01241 -0.00455 -0.01698 -0.03397 D66 -2.44873 -0.00014 0.00335 -0.01329 -0.00994 -2.45867 D67 -0.33467 -0.00017 0.00362 -0.01214 -0.00852 -0.34319 D68 1.66866 -0.00013 0.00582 -0.01280 -0.00698 1.66167 D69 1.75324 0.00006 0.00283 -0.01220 -0.00936 1.74388 D70 -2.41589 0.00003 0.00311 -0.01105 -0.00794 -2.42383 D71 -0.41256 0.00007 0.00530 -0.01171 -0.00640 -0.41897 D72 -0.37148 0.00001 0.00492 -0.01194 -0.00702 -0.37851 D73 1.74257 -0.00002 0.00519 -0.01079 -0.00560 1.73697 D74 -2.53729 0.00002 0.00739 -0.01146 -0.00407 -2.54135 D75 3.13148 -0.00009 -0.00310 0.00258 -0.00053 3.13095 D76 -1.00646 -0.00008 -0.00265 0.00223 -0.00043 -1.00688 D77 0.99435 -0.00008 -0.00184 0.00234 0.00050 0.99485 D78 -1.05399 0.00005 0.00056 0.00100 0.00157 -1.05242 D79 1.09126 0.00006 0.00102 0.00065 0.00167 1.09293 D80 3.09207 0.00006 0.00183 0.00077 0.00260 3.09466 D81 1.07415 0.00007 -0.00085 0.00132 0.00048 1.07463 D82 -3.06378 0.00008 -0.00039 0.00097 0.00058 -3.06320 D83 -1.06298 0.00008 0.00041 0.00109 0.00151 -1.06147 D84 -3.08023 0.00001 -0.01364 0.00622 -0.00742 -3.08765 D85 -0.98423 0.00003 -0.01254 0.00587 -0.00666 -0.99089 D86 1.12846 0.00011 -0.01148 0.00660 -0.00488 1.12358 D87 1.10871 -0.00009 -0.01649 0.00601 -0.01049 1.09822 D88 -3.07847 -0.00007 -0.01538 0.00566 -0.00973 -3.08820 D89 -0.96578 0.00001 -0.01433 0.00638 -0.00795 -0.97373 D90 -0.92268 -0.00002 -0.01529 0.00586 -0.00943 -0.93211 D91 1.17332 -0.00001 -0.01418 0.00551 -0.00867 1.16466 D92 -2.99717 0.00008 -0.01312 0.00623 -0.00689 -3.00406 D93 -1.00987 0.00004 0.00256 -0.00172 0.00084 -1.00902 D94 1.09948 0.00003 0.00144 -0.00164 -0.00019 1.09929 D95 -3.09353 0.00002 0.00162 -0.00148 0.00014 -3.09339 D96 -3.13308 0.00000 0.00186 -0.00158 0.00028 -3.13281 D97 -1.02373 0.00000 0.00073 -0.00150 -0.00076 -1.02450 D98 1.06644 -0.00002 0.00091 -0.00134 -0.00043 1.06601 D99 1.11886 -0.00003 0.00117 -0.00201 -0.00084 1.11802 D100 -3.05497 -0.00003 0.00005 -0.00193 -0.00188 -3.05685 D101 -0.96479 -0.00004 0.00023 -0.00177 -0.00155 -0.96634 D102 3.12645 0.00012 0.00339 0.00409 0.00748 3.13393 D103 -0.00592 -0.00004 0.00506 -0.00720 -0.00213 -0.00805 D104 -3.11673 -0.00007 -0.00098 0.00287 0.00189 -3.11484 D105 -0.99197 -0.00013 -0.00160 0.00302 0.00142 -0.99055 D106 1.04367 -0.00004 -0.00144 0.00342 0.00198 1.04565 D107 -1.06027 0.00000 0.00449 0.00038 0.00487 -1.05540 D108 1.04385 0.00001 0.00471 0.00031 0.00501 1.04886 D109 3.13347 0.00000 0.00383 0.00059 0.00442 3.13789 D110 3.13570 0.00007 0.00506 0.00027 0.00533 3.14103 D111 -1.04337 0.00008 0.00527 0.00020 0.00548 -1.03789 D112 1.04626 0.00007 0.00440 0.00048 0.00488 1.05114 D113 1.02502 -0.00003 0.00432 0.00010 0.00441 1.02944 D114 3.12914 -0.00002 0.00453 0.00003 0.00456 3.13370 D115 -1.06442 -0.00003 0.00365 0.00031 0.00396 -1.06045 D116 -0.17831 -0.00001 -0.00327 -0.00453 -0.00787 -0.18618 D117 2.95737 0.00016 0.00005 -0.00878 -0.00880 2.94857 D118 -2.97133 -0.00012 -0.00249 0.00724 0.00482 -2.96651 D119 0.16435 0.00005 0.00083 0.00299 0.00389 0.16824 D120 2.77023 -0.00012 -0.04818 -0.04005 -0.08823 2.68201 D121 -1.44753 -0.00027 -0.05167 -0.04380 -0.09546 -1.54299 D122 0.64769 -0.00018 -0.05064 -0.04190 -0.09255 0.55514 D123 -0.37726 0.00005 -0.04485 -0.04429 -0.08914 -0.46640 D124 1.68816 -0.00010 -0.04834 -0.04804 -0.09637 1.59179 D125 -2.49981 -0.00002 -0.04731 -0.04614 -0.09345 -2.59326 Item Value Threshold Converged? Maximum Force 0.000945 0.000450 NO RMS Force 0.000171 0.000300 YES Maximum Displacement 0.187464 0.001800 NO RMS Displacement 0.027612 0.001200 NO Predicted change in Energy=-4.203490D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.094450 0.091093 -0.002870 2 6 0 -0.000754 0.220122 1.535092 3 6 0 1.421101 0.185983 2.132273 4 6 0 2.353104 1.144010 1.424168 5 6 0 2.070963 1.644660 0.210786 6 6 0 0.834352 1.312839 -0.589894 7 8 0 1.095737 1.217293 -1.982875 8 6 0 2.022363 0.200728 -2.431728 9 6 0 1.270328 -0.794412 -3.347565 10 6 0 1.672749 -2.262828 -3.158540 11 1 0 1.143569 -2.903036 -3.873323 12 1 0 2.747340 -2.419646 -3.305968 13 1 0 1.408837 -2.611946 -2.154093 14 1 0 0.202646 -0.685709 -3.136232 15 1 0 1.409942 -0.497962 -4.396315 16 6 0 3.181985 0.927185 -3.128226 17 6 0 4.285317 0.008989 -3.665390 18 1 0 4.718799 -0.606265 -2.867296 19 1 0 3.914404 -0.666608 -4.443762 20 1 0 5.097054 0.600628 -4.102806 21 1 0 2.758846 1.524929 -3.946576 22 1 0 3.618166 1.639898 -2.418123 23 1 0 2.417883 -0.339317 -1.559059 24 1 0 0.157440 2.180538 -0.526942 25 1 0 2.766139 2.345790 -0.243529 26 6 0 3.633315 1.572016 2.064570 27 8 0 4.431894 2.355257 1.587606 28 8 0 3.812033 0.976497 3.267530 29 6 0 5.030726 1.319547 3.964216 30 6 0 5.057631 0.526657 5.257372 31 1 0 4.198184 0.775042 5.888420 32 1 0 5.038860 -0.549337 5.056661 33 1 0 5.971990 0.757203 5.814750 34 1 0 5.883159 1.085838 3.318469 35 1 0 5.040903 2.399935 4.142452 36 1 0 1.815155 -0.840008 2.074151 37 1 0 1.379457 0.426505 3.201010 38 1 0 -0.435921 1.205717 1.768188 39 7 0 -0.918070 -0.785602 2.072701 40 1 0 -0.653258 -1.713333 1.742522 41 1 0 -0.861696 -0.796431 3.089872 42 1 0 0.662291 -0.816705 -0.228381 43 7 0 -1.196222 -0.093190 -0.643163 44 1 0 -1.829387 0.695767 -0.657587 45 6 0 -1.726654 -1.341523 -0.832649 46 8 0 -1.079486 -2.370760 -0.655957 47 6 0 -3.181835 -1.363248 -1.269971 48 1 0 -3.370598 -2.282531 -1.827143 49 1 0 -3.821233 -1.363585 -0.379121 50 1 0 -3.450037 -0.498335 -1.885825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546299 0.000000 3 C 2.515520 1.542551 0.000000 4 C 2.871688 2.531111 1.512567 0.000000 5 C 2.523058 2.841673 2.498433 1.342590 0.000000 6 C 1.544253 2.531205 3.004043 2.528153 1.510100 7 O 2.488237 3.817425 4.254868 3.632394 2.438413 8 C 3.102937 4.452981 4.603460 3.983354 3.011675 9 C 3.654284 5.146384 5.568889 5.263015 4.387705 10 C 4.241489 5.567391 5.835470 5.750708 5.174882 11 H 5.004584 6.349374 6.759160 6.775321 6.182358 12 H 4.924641 6.160865 6.174356 5.935423 5.416976 13 H 3.696186 4.859798 5.118739 5.272836 4.914240 14 H 3.230028 4.762685 5.477373 5.363729 4.485951 15 H 4.623837 6.138998 6.564325 6.120756 5.123784 16 C 4.472110 5.690017 5.596690 4.632315 3.591398 17 C 5.566342 6.742403 6.469000 5.561054 4.754317 18 H 5.484145 6.506775 6.041370 5.203522 4.642444 19 H 5.906579 7.201489 7.084328 6.336292 5.514077 20 H 6.488077 7.610409 7.249881 6.194511 5.371621 21 H 4.970686 6.274281 6.366690 5.399502 4.215588 22 H 4.544097 5.544389 5.258047 4.075474 3.050414 23 H 2.829367 3.966932 3.859461 3.332281 2.681206 24 H 2.155088 2.849604 3.556194 3.114830 2.119665 25 H 3.504211 3.916331 3.481138 2.096684 1.086855 26 C 4.357868 3.913365 2.611429 1.494070 2.425435 27 O 5.144849 4.920358 3.750638 2.411472 2.823929 28 O 5.029898 4.255677 2.762295 2.356802 3.580704 29 C 6.450867 5.694310 4.203614 3.694904 4.791046 30 C 7.245208 6.287813 4.806938 4.731707 5.969769 31 H 7.212192 6.073754 4.708272 4.844585 6.125098 32 H 7.103252 6.196065 4.709662 4.824490 6.091348 33 H 8.296618 7.367333 5.881965 5.702908 6.885492 34 H 6.747589 6.208891 4.703909 4.006625 4.950031 35 H 6.854331 6.080150 4.695250 4.023764 4.984875 36 H 2.853382 2.170711 1.100598 2.155968 3.116270 37 H 3.468225 2.173213 1.096259 2.149412 3.302047 38 H 2.158779 1.102317 2.149639 2.810840 2.983729 39 N 2.470180 1.463548 2.533624 3.852867 4.278694 40 H 2.619430 2.051106 2.839414 4.159804 4.587342 41 H 3.356630 2.047423 2.663324 4.107897 4.780015 42 H 1.094256 2.150460 2.674671 3.071510 2.869764 43 N 1.452505 2.504417 3.825097 4.289783 3.797875 44 H 2.120244 2.894473 4.313800 4.693384 4.106970 45 C 2.461167 3.320190 4.586109 5.283515 4.942463 46 O 2.804527 3.560482 4.534766 5.335092 5.176888 47 C 3.801933 4.527109 5.929790 6.646825 6.231536 48 H 4.579151 5.378080 6.688118 7.421117 7.013314 49 H 4.194070 4.557236 6.015840 6.903791 6.641950 50 H 4.056641 4.910846 6.351487 6.879665 6.282487 6 7 8 9 10 6 C 0.000000 7 O 1.420509 0.000000 8 C 2.457745 1.446896 0.000000 9 C 3.497904 2.437174 1.547455 0.000000 10 C 4.481768 3.718383 2.592218 1.534249 0.000000 11 H 5.352581 4.533563 3.533245 2.176875 1.095816 12 H 4.996801 4.207813 2.855914 2.196515 1.095934 13 H 4.263881 3.845831 2.892166 2.178758 1.095649 14 H 3.298042 2.397762 2.143237 1.093811 2.156156 15 H 4.254309 2.977502 2.173206 1.098750 2.171613 16 C 3.478970 2.397587 1.535439 2.581946 3.529150 17 C 4.802901 3.803193 2.584502 3.136340 3.499080 18 H 4.894737 4.151402 2.848109 3.486834 3.479575 19 H 5.315752 4.189263 2.894887 2.865156 3.037224 20 H 5.569418 4.570002 3.522236 4.142507 4.562552 21 H 3.875045 2.591659 2.142588 2.820257 4.018422 22 H 3.346492 2.594356 2.148950 3.507432 4.423137 23 H 2.485250 2.085839 1.099835 2.173189 2.610261 24 H 1.102304 1.981914 3.320511 4.247913 5.381912 25 H 2.217827 2.662531 3.153207 4.661905 5.561668 26 C 3.866206 4.790297 4.969135 6.361989 6.769840 27 O 4.332488 5.017294 5.157799 6.653708 7.173945 28 O 4.884612 5.916333 6.023809 7.304510 7.507605 29 C 6.192699 7.131793 7.156124 8.489497 8.651189 30 C 7.255666 8.282195 8.272929 9.493884 9.490323 31 H 7.319368 8.472193 8.619102 9.815241 9.871878 32 H 7.282113 8.259797 8.107886 9.213735 9.041918 33 H 8.229430 9.208283 9.160438 10.414469 10.398269 34 H 6.388841 7.144294 6.982402 8.321632 8.419784 35 H 6.424325 7.381233 7.560949 8.973375 9.294639 36 H 3.562845 4.605378 4.629148 5.449213 5.424551 37 H 3.931117 5.251524 5.673803 6.662310 6.911035 38 H 2.680601 4.051738 4.969151 5.751759 6.383569 39 N 3.816262 4.951233 5.468901 5.845378 6.021663 40 H 4.100106 5.052340 5.314785 5.518477 5.452767 41 H 4.567962 5.798222 6.308739 6.781307 6.900463 42 H 2.166854 2.720895 2.782032 3.177973 3.420253 43 N 2.470422 2.960620 3.693865 3.726844 4.389242 44 H 2.735117 3.253418 4.269498 4.366331 5.222357 45 C 3.696393 3.979504 4.357834 3.950447 4.220725 46 O 4.151631 4.400731 4.403110 3.905285 3.721474 47 C 4.873777 5.046291 5.556921 4.945880 5.286107 48 H 5.669134 5.676370 5.967924 5.105328 5.216163 49 H 5.374211 5.780099 6.388104 5.921115 6.222351 50 H 4.828641 4.859718 5.543812 4.950372 5.565625 11 12 13 14 15 11 H 0.000000 12 H 1.768514 0.000000 13 H 1.763761 1.776340 0.000000 14 H 2.518964 3.083961 2.475859 0.000000 15 H 2.475652 2.582703 3.081637 1.755171 0.000000 16 C 4.402375 3.379613 4.076572 3.387914 2.603696 17 C 4.288788 2.897037 4.174620 4.175023 3.009822 18 H 4.366866 2.714301 3.935386 4.524851 3.646664 19 H 3.606181 2.393691 3.912133 3.935372 2.510581 20 H 5.287568 3.908729 5.265079 5.152103 3.858476 21 H 4.713954 3.996271 4.706299 3.475305 2.472630 22 H 5.373964 4.245763 4.798856 4.194033 3.655126 23 H 3.681352 2.736421 2.556772 2.741302 3.015151 24 H 6.165504 5.965925 5.213589 3.876314 4.869823 25 H 6.584703 5.664650 5.483764 4.912150 5.212661 26 C 7.841142 6.749888 6.344365 6.626851 7.139414 27 O 8.263442 7.041625 6.914643 7.031974 7.285627 28 O 8.553552 7.475174 6.931541 7.536495 8.165695 29 C 9.714279 8.488285 8.124556 8.817469 9.290419 30 C 10.509628 9.346066 8.837101 9.772068 10.370591 31 H 10.869709 9.841126 9.161559 9.977097 10.731757 32 H 10.022864 8.870325 8.332250 9.514780 10.125731 33 H 11.426713 10.182251 9.781410 10.746506 11.254047 34 H 9.491929 8.124343 7.977600 8.778939 9.057372 35 H 10.371276 9.163392 8.829345 9.268720 9.720711 36 H 6.330842 5.684180 4.602489 5.456380 6.492158 37 H 7.822255 7.232733 6.157123 6.540835 7.653425 38 H 7.155648 7.001676 5.775982 5.295148 6.656638 39 N 6.639962 6.710843 5.159052 5.329068 6.881174 40 H 6.015123 6.127822 4.499261 5.058737 6.589328 41 H 7.546188 7.521086 5.995881 6.317392 7.828947 42 H 4.227293 4.048257 2.736528 2.946867 4.246440 43 N 4.878913 5.296660 3.925987 2.919469 4.587165 44 H 5.668404 6.137275 4.864831 3.490173 5.088844 45 C 4.463429 5.224584 3.632009 3.075513 4.821779 46 O 3.946737 4.655056 2.914504 3.261138 4.867741 47 C 5.278021 6.357388 4.838924 3.923863 5.622025 48 H 4.994955 6.295625 4.801917 4.126939 5.713046 49 H 6.263275 7.268277 5.662381 4.924710 6.652243 50 H 5.552832 6.641967 5.305466 3.865322 5.470097 16 17 18 19 20 16 C 0.000000 17 C 1.532635 0.000000 18 H 2.186630 1.096995 0.000000 19 H 2.192544 1.095385 1.770857 0.000000 20 H 2.173461 1.095576 1.768093 1.766578 0.000000 21 H 1.098200 2.169620 3.090024 2.526923 2.519118 22 H 1.096567 2.158850 2.541339 3.083981 2.470901 23 H 2.156424 2.836416 2.660256 3.266222 3.812100 24 H 4.181560 5.621819 5.835197 6.128824 6.299421 25 H 3.241426 4.413352 4.405867 5.294810 4.834540 26 C 5.252107 5.974998 5.499681 6.888311 6.412695 27 O 5.083377 5.755035 5.357152 6.765860 5.991824 28 O 6.426903 7.016085 6.400269 7.885067 7.490955 29 C 7.339926 7.777152 7.104619 8.711204 8.099265 30 C 8.602135 8.971073 8.210272 9.840877 9.360554 31 H 9.075005 9.584870 8.879281 10.436133 10.033095 32 H 8.521764 8.772327 7.930622 9.567454 9.231557 33 H 9.369623 9.658041 8.877357 10.559260 9.957307 34 H 6.991522 7.244791 6.517871 8.197517 7.478550 35 H 7.647700 8.200606 7.633974 9.186716 8.439487 36 H 5.661795 6.305936 5.736173 6.849825 7.141505 37 H 6.599925 7.467650 7.003010 8.127938 8.197352 38 H 6.094399 7.296987 7.165343 7.811482 8.090026 39 N 6.840595 7.786675 7.497335 8.113646 8.731566 40 H 6.738369 7.523392 7.164846 7.760752 8.519881 41 H 7.614916 8.530768 8.164921 8.920965 9.444209 42 H 4.218899 5.061731 4.843905 5.326180 6.056990 43 N 5.136672 6.260317 6.340149 6.394674 7.214973 44 H 5.592089 6.848952 7.032555 7.013010 7.736547 45 C 5.874645 6.781748 6.798842 6.731804 7.812098 46 O 5.928633 6.595529 6.451633 6.495424 7.671999 47 C 7.014086 7.961120 8.095955 7.804798 8.967819 48 H 7.411575 8.200198 8.326471 7.907538 9.229972 49 H 7.864494 8.854359 8.927300 8.766251 9.862038 50 H 6.896331 7.953611 8.228293 7.797842 8.898061 21 22 23 24 25 21 H 0.000000 22 H 1.757219 0.000000 23 H 3.048263 2.469000 0.000000 24 H 4.346382 3.980638 3.539002 0.000000 25 H 3.792945 2.439896 3.010265 2.629247 0.000000 26 C 6.074602 4.483232 4.273307 4.378121 2.584190 27 O 5.840865 4.149669 4.606350 4.772085 2.475456 28 O 7.311177 5.727507 5.193359 5.404053 3.911060 29 C 8.233119 6.544631 6.331298 6.682868 4.887396 30 C 9.539058 7.888257 7.360837 7.759220 6.230577 31 H 9.968008 8.371563 7.737972 7.711025 6.489900 32 H 9.516266 7.917292 7.119085 7.902980 6.452831 33 H 10.305202 8.608126 8.258758 8.720776 7.035896 34 H 7.920544 6.192388 6.150568 6.983510 4.898073 35 H 8.450195 6.755959 6.847698 6.760147 4.941084 36 H 6.537021 5.438870 3.716744 4.317107 4.052816 37 H 7.361877 6.169181 4.931842 4.297393 4.179879 38 H 6.554920 5.843743 4.647785 2.563197 3.949678 39 N 7.422262 6.828469 4.951509 4.088136 5.361337 40 H 7.382049 6.841066 4.713838 4.579294 5.666846 41 H 8.246735 7.506188 5.707639 4.793989 5.843483 42 H 4.868652 4.423468 2.254042 3.054093 3.798392 43 N 5.401242 5.415940 3.736469 2.648726 4.669971 44 H 5.705860 5.802301 4.463558 2.483766 4.900293 45 C 6.167075 6.322160 4.325422 4.006019 5.841963 46 O 6.382583 6.423281 4.144146 4.718151 6.099571 47 C 7.127235 7.521779 5.699899 4.925573 7.084415 48 H 7.520561 8.036015 6.111830 5.835800 7.847849 49 H 8.022948 8.277868 6.431792 5.330338 7.561171 50 H 6.847666 7.403706 5.879162 4.694338 7.030435 26 27 28 29 30 26 C 0.000000 27 O 1.216013 0.000000 28 O 1.354140 2.259945 0.000000 29 C 2.371740 2.660746 1.445084 0.000000 30 C 3.649033 4.147591 2.390260 1.517120 0.000000 31 H 3.946654 4.587887 2.656834 2.166143 1.094791 32 H 3.927888 4.565021 2.652218 2.164770 1.094715 33 H 4.494126 4.774350 3.346914 2.150973 1.095387 34 H 2.621150 2.591039 2.074636 1.094647 2.180258 35 H 2.642792 2.626809 2.074075 1.095039 2.180023 36 H 3.020540 4.158578 2.951502 4.309979 4.744926 37 H 2.771926 3.954811 2.494864 3.835593 4.215166 38 H 4.096426 5.004965 4.510619 5.892345 6.543291 39 N 5.125772 6.222735 5.187146 6.587690 6.897330 40 H 5.410355 6.514306 5.431358 6.814833 7.070076 41 H 5.183234 6.341296 5.001857 6.321588 6.441045 42 H 4.448663 5.250625 5.035657 6.420644 7.156615 43 N 5.781796 6.530460 6.443630 7.873922 8.620395 44 H 6.165960 6.855540 6.878297 8.295258 9.079998 45 C 6.753655 7.579679 7.270608 8.703642 9.306180 46 O 6.719915 7.598955 7.108083 8.502885 9.001483 47 C 8.135184 8.942141 8.658955 10.101498 10.680204 48 H 8.891444 9.697859 9.389736 10.821139 11.362964 49 H 8.376137 9.263471 8.777289 10.218657 10.685378 50 H 8.370535 9.073728 9.026065 10.461883 11.155998 31 32 33 34 35 31 H 0.000000 32 H 1.775539 0.000000 33 H 1.775425 1.775522 0.000000 34 H 3.088752 2.531393 2.519387 0.000000 35 H 2.529597 3.087716 2.522315 1.764991 0.000000 36 H 4.778688 4.401377 5.815706 4.669675 5.018023 37 H 3.910099 4.217456 5.294560 4.553225 4.264614 38 H 6.215845 6.623254 7.591914 6.507574 6.087602 39 N 6.570493 6.666697 7.991001 7.163166 7.066886 40 H 6.849596 6.688692 8.159687 7.283111 7.423079 41 H 5.991977 6.224618 7.519175 7.006302 6.794509 42 H 7.242338 6.867132 8.196922 6.592214 6.973034 43 N 8.515575 8.460042 9.685612 8.197699 8.247395 44 H 8.898770 9.020849 10.136883 8.685882 8.552511 45 C 9.206320 9.004649 10.385648 9.001840 9.195106 46 O 8.976567 8.566548 10.068640 8.730554 9.123784 47 C 10.501406 10.405217 11.767841 10.451121 10.538942 48 H 11.232325 11.004985 12.446785 11.111042 11.327617 49 H 10.400329 10.426503 11.780025 10.669914 10.637019 50 H 10.979784 10.966406 12.233144 10.802908 10.809078 36 37 38 39 40 36 H 0.000000 37 H 1.750343 0.000000 38 H 3.057115 2.440440 0.000000 39 N 2.733768 2.832121 2.071364 0.000000 40 H 2.639268 3.292114 2.927242 1.019720 0.000000 41 H 2.863411 2.555521 2.436540 1.018789 1.643018 42 H 2.575130 3.717609 3.046728 2.791682 2.533589 43 N 4.124310 4.656379 2.842505 2.816509 2.934480 44 H 4.806629 5.025728 2.843621 3.237194 3.598273 45 C 4.609275 5.389271 3.862483 3.066580 2.814592 46 O 4.263290 5.361649 4.368277 3.159804 2.523210 47 C 6.035466 6.633119 4.834256 4.078206 3.948592 48 H 6.647782 7.428608 5.805740 4.844014 4.522216 49 H 6.169404 6.562692 4.761574 3.843677 3.828807 50 H 6.596999 7.074971 5.033935 4.707792 4.739525 41 42 43 44 45 41 H 0.000000 42 H 3.651541 0.000000 43 N 3.813398 2.037054 0.000000 44 H 4.148075 2.946226 1.011711 0.000000 45 C 4.053572 2.519451 1.369525 2.047377 0.000000 46 O 4.069052 2.373119 2.280596 3.156888 1.228566 47 C 4.971172 4.020065 2.438974 2.538439 1.519630 48 H 5.716653 4.579179 3.304986 3.551543 2.139408 49 H 4.595045 4.519268 2.928191 2.878528 2.143230 50 H 5.616576 4.445191 2.605385 2.358168 2.188651 46 47 48 49 50 46 O 0.000000 47 C 2.410802 0.000000 48 H 2.574617 1.091400 0.000000 49 H 2.933976 1.096559 1.773218 0.000000 50 H 3.261604 1.095118 1.786928 1.776682 0.000000 Stoichiometry C16H28N2O4 Framework group C1[X(C16H28N2O4)] Deg. of freedom 144 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.979396 -1.025656 -0.427828 2 6 0 -0.125140 -2.107800 -0.429587 3 6 0 -1.427072 -1.499401 0.131026 4 6 0 -1.763358 -0.180947 -0.529617 5 6 0 -0.848690 0.526529 -1.211825 6 6 0 0.595425 0.121530 -1.387644 7 8 0 1.481799 1.230867 -1.348165 8 6 0 1.537992 2.012184 -0.131656 9 6 0 2.962615 1.911210 0.464054 10 6 0 3.007134 1.805128 1.993983 11 1 0 4.043458 1.792422 2.349909 12 1 0 2.499685 2.645049 2.481938 13 1 0 2.536952 0.875359 2.332960 14 1 0 3.433159 1.024392 0.029814 15 1 0 3.557143 2.772361 0.129083 16 6 0 1.121024 3.443652 -0.498551 17 6 0 1.104252 4.428840 0.675372 18 1 0 0.433905 4.088990 1.474456 19 1 0 2.100081 4.565855 1.110597 20 1 0 0.751327 5.412138 0.345440 21 1 0 1.804960 3.801389 -1.279766 22 1 0 0.124100 3.406128 -0.953737 23 1 0 0.814392 1.608517 0.591596 24 1 0 0.711559 -0.247811 -2.419717 25 1 0 -1.149617 1.457693 -1.684721 26 6 0 -3.145227 0.380825 -0.445391 27 8 0 -3.517287 1.416163 -0.963403 28 8 0 -3.960813 -0.410846 0.290660 29 6 0 -5.321101 0.053519 0.439817 30 6 0 -6.051399 -0.943452 1.319798 31 1 0 -6.057046 -1.939032 0.864437 32 1 0 -5.577559 -1.016797 2.303921 33 1 0 -7.089493 -0.623306 1.460298 34 1 0 -5.304685 1.056659 0.877642 35 1 0 -5.774496 0.136673 -0.553476 36 1 0 -1.326269 -1.364452 1.218658 37 1 0 -2.253929 -2.206465 -0.003700 38 1 0 -0.316826 -2.397530 -1.475730 39 7 0 0.340838 -3.309393 0.263963 40 1 0 0.691428 -3.065572 1.189957 41 1 0 -0.434925 -3.957157 0.392516 42 1 0 1.061080 -0.631985 0.589889 43 7 0 2.296175 -1.550749 -0.744279 44 1 0 2.465085 -1.850884 -1.695566 45 6 0 3.127193 -2.029073 0.233583 46 8 0 2.901375 -1.871989 1.430958 47 6 0 4.349044 -2.779292 -0.269931 48 1 0 5.142370 -2.705379 0.475941 49 1 0 4.090802 -3.837809 -0.393605 50 1 0 4.711149 -2.398788 -1.230858 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3303425 0.1745665 0.1303069 Standard basis: 6-31G(d) (6D, 7F) There are 386 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 386 basis functions, 728 primitive gaussians, 386 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1968.7785303438 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 386 RedAO= T NBF= 386 NBsUse= 386 1.00D-06 NBFU= 386 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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) = -1036.97370329 A.U. after 12 cycles Convg = 0.5022D-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 -0.000250482 0.000129018 -0.000661547 2 6 -0.000148301 -0.000265656 0.000599660 3 6 0.000115125 0.000004269 -0.000005235 4 6 -0.000317012 -0.000309805 -0.000519741 5 6 0.000387679 0.000070849 0.000158629 6 6 -0.000664424 -0.000436044 -0.000038800 7 8 0.000377207 0.000565803 -0.000077005 8 6 -0.000338110 -0.000508277 -0.000204262 9 6 0.000238534 0.000115939 0.000335381 10 6 0.000165854 0.000033726 0.000059024 11 1 -0.000000435 -0.000060975 -0.000065426 12 1 -0.000166465 -0.000103713 0.000048038 13 1 -0.000062856 -0.000001855 0.000030053 14 1 -0.000104470 0.000005233 0.000085361 15 1 -0.000123164 0.000176676 -0.000014675 16 6 0.000088721 -0.000133366 -0.000033470 17 6 0.000015560 0.000131990 -0.000033270 18 1 0.000043725 -0.000001401 0.000005394 19 1 0.000068331 0.000056790 -0.000040375 20 1 0.000021399 0.000028759 -0.000015965 21 1 -0.000038367 0.000016531 0.000020665 22 1 0.000008077 0.000034580 0.000079010 23 1 -0.000055996 0.000071070 0.000115197 24 1 -0.000035607 0.000003196 -0.000019851 25 1 0.000029205 -0.000041152 -0.000075287 26 6 0.000003696 0.000821344 0.000929243 27 8 0.000082686 -0.000227328 -0.000378658 28 8 -0.000090794 -0.000413788 -0.000319186 29 6 0.000176079 0.000261545 0.000138269 30 6 -0.000003594 -0.000010024 -0.000133124 31 1 -0.000028934 0.000015110 0.000008186 32 1 0.000005344 -0.000042751 0.000047452 33 1 0.000002678 0.000004989 0.000036128 34 1 -0.000020460 -0.000095752 0.000001311 35 1 -0.000004459 -0.000040368 -0.000031967 36 1 0.000037402 -0.000023109 -0.000021489 37 1 0.000004318 0.000015368 0.000018803 38 1 0.000082444 -0.000035670 0.000132379 39 7 0.000160959 0.000192262 -0.000243142 40 1 0.000054468 0.000018285 0.000063681 41 1 -0.000096328 0.000099493 0.000072255 42 1 0.000013813 -0.000134785 -0.000001306 43 7 0.000106687 -0.000347507 -0.000167827 44 1 0.000108954 -0.000010003 -0.000127737 45 6 0.000098179 0.000429754 0.000424629 46 8 0.000017922 -0.000072490 -0.000054054 47 6 0.000203100 0.000120173 -0.000065608 48 1 0.000001169 0.000007831 -0.000055363 49 1 -0.000022711 -0.000110155 0.000010006 50 1 -0.000146347 -0.000004608 -0.000014387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000929243 RMS 0.000210157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000706181 RMS 0.000133973 Search for a local minimum. Step number 12 out of a maximum of 277 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 DE= -8.84D-05 DEPred=-4.20D-05 R= 2.10D+00 SS= 1.41D+00 RLast= 2.52D-01 DXNew= 1.4964D+00 7.5664D-01 Trust test= 2.10D+00 RLast= 2.52D-01 DXMaxT set to 8.90D-01 ITU= 1 1 1 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00067 0.00235 0.00250 0.00274 0.00319 Eigenvalues --- 0.00330 0.00448 0.00512 0.00672 0.01061 Eigenvalues --- 0.01215 0.01277 0.01369 0.01417 0.01560 Eigenvalues --- 0.01728 0.01819 0.01992 0.02059 0.02555 Eigenvalues --- 0.03071 0.03185 0.03269 0.03351 0.03580 Eigenvalues --- 0.03803 0.04082 0.04314 0.04513 0.04568 Eigenvalues --- 0.04719 0.04784 0.04843 0.04941 0.05261 Eigenvalues --- 0.05296 0.05319 0.05383 0.05487 0.05499 Eigenvalues --- 0.05523 0.05540 0.05558 0.05641 0.05772 Eigenvalues --- 0.05890 0.06300 0.07032 0.07426 0.07731 Eigenvalues --- 0.07969 0.08605 0.08654 0.09283 0.09505 Eigenvalues --- 0.11262 0.12203 0.12438 0.12446 0.13647 Eigenvalues --- 0.15351 0.15359 0.15856 0.15875 0.15933 Eigenvalues --- 0.15996 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16007 0.16018 0.16033 0.16097 Eigenvalues --- 0.16167 0.16347 0.17168 0.17741 0.19240 Eigenvalues --- 0.20228 0.21667 0.21958 0.22036 0.22141 Eigenvalues --- 0.23027 0.24535 0.24712 0.24868 0.25015 Eigenvalues --- 0.25122 0.26509 0.26722 0.27409 0.27644 Eigenvalues --- 0.28036 0.28290 0.28790 0.29028 0.29143 Eigenvalues --- 0.29905 0.30529 0.30739 0.30757 0.31459 Eigenvalues --- 0.31678 0.31756 0.31874 0.31889 0.31964 Eigenvalues --- 0.31976 0.32015 0.32026 0.32039 0.32081 Eigenvalues --- 0.32108 0.32122 0.32132 0.32156 0.32179 Eigenvalues --- 0.32192 0.32203 0.32210 0.32231 0.32260 Eigenvalues --- 0.32323 0.32627 0.33025 0.33576 0.36915 Eigenvalues --- 0.38892 0.39726 0.40192 0.42045 0.44162 Eigenvalues --- 0.44393 0.44553 0.46228 0.47852 0.50257 Eigenvalues --- 0.50845 0.55097 0.99307 1.01034 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.21915243D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.86620 0.99390 -0.99315 -0.47393 0.60698 Iteration 1 RMS(Cart)= 0.01004647 RMS(Int)= 0.00012687 Iteration 2 RMS(Cart)= 0.00009122 RMS(Int)= 0.00009890 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009890 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92208 0.00058 0.00145 0.00065 0.00210 2.92418 R2 2.91821 -0.00017 -0.00047 -0.00018 -0.00065 2.91756 R3 2.06784 0.00012 0.00021 0.00012 0.00033 2.06817 R4 2.74484 -0.00031 -0.00033 -0.00046 -0.00078 2.74405 R5 2.91500 0.00008 -0.00049 0.00027 -0.00022 2.91478 R6 2.08308 -0.00004 0.00028 -0.00018 0.00009 2.08317 R7 2.76571 -0.00033 -0.00057 -0.00023 -0.00081 2.76490 R8 2.85834 -0.00004 -0.00082 0.00029 -0.00053 2.85781 R9 2.07983 0.00004 0.00052 -0.00016 0.00037 2.08020 R10 2.07163 0.00002 0.00039 -0.00015 0.00023 2.07186 R11 2.53713 -0.00021 -0.00016 -0.00008 -0.00024 2.53689 R12 2.82338 0.00031 0.00179 0.00024 0.00204 2.82542 R13 2.85368 0.00017 0.00064 0.00003 0.00067 2.85435 R14 2.05386 0.00002 0.00055 -0.00021 0.00034 2.05420 R15 2.68437 -0.00029 0.00013 -0.00062 -0.00049 2.68388 R16 2.08305 0.00002 0.00011 0.00005 0.00016 2.08321 R17 2.73424 -0.00016 -0.00018 -0.00030 -0.00048 2.73376 R18 2.92427 -0.00036 0.00018 -0.00091 -0.00072 2.92354 R19 2.90156 0.00023 0.00056 -0.00010 0.00046 2.90202 R20 2.07839 0.00004 0.00056 -0.00009 0.00047 2.07886 R21 2.89931 0.00012 -0.00052 0.00059 0.00007 2.89938 R22 2.06700 0.00012 0.00018 0.00005 0.00024 2.06724 R23 2.07634 0.00005 0.00039 -0.00003 0.00036 2.07670 R24 2.07079 0.00008 0.00023 0.00013 0.00035 2.07115 R25 2.07102 -0.00015 0.00033 -0.00040 -0.00007 2.07094 R26 2.07048 0.00004 0.00058 -0.00035 0.00023 2.07071 R27 2.89626 0.00001 0.00030 -0.00031 -0.00001 2.89625 R28 2.07530 0.00001 0.00032 -0.00008 0.00024 2.07554 R29 2.07221 0.00008 0.00064 -0.00013 0.00051 2.07272 R30 2.07302 0.00002 0.00053 -0.00023 0.00030 2.07332 R31 2.06998 -0.00003 0.00033 -0.00017 0.00016 2.07014 R32 2.07034 0.00004 0.00042 -0.00014 0.00028 2.07062 R33 2.29793 0.00006 -0.00046 0.00003 -0.00043 2.29750 R34 2.55895 -0.00008 0.00026 -0.00051 -0.00024 2.55871 R35 2.73081 0.00016 0.00036 0.00018 0.00054 2.73135 R36 2.86694 -0.00002 -0.00003 -0.00012 -0.00015 2.86679 R37 2.06858 0.00000 0.00046 -0.00019 0.00027 2.06886 R38 2.06932 -0.00004 0.00048 -0.00029 0.00019 2.06951 R39 2.06885 0.00003 0.00030 -0.00005 0.00026 2.06911 R40 2.06871 0.00003 0.00050 -0.00019 0.00030 2.06901 R41 2.06998 0.00002 0.00053 -0.00025 0.00028 2.07026 R42 1.92699 -0.00002 -0.00013 0.00009 -0.00004 1.92695 R43 1.92523 0.00007 -0.00010 0.00016 0.00006 1.92529 R44 1.91186 -0.00007 0.00006 -0.00024 -0.00018 1.91168 R45 2.58803 -0.00043 -0.00042 -0.00027 -0.00069 2.58734 R46 2.32165 0.00006 -0.00015 0.00006 -0.00009 2.32157 R47 2.87168 0.00000 -0.00006 -0.00010 -0.00016 2.87153 R48 2.06245 0.00002 0.00039 0.00013 0.00052 2.06296 R49 2.07220 0.00002 0.00035 -0.00024 0.00011 2.07231 R50 2.06947 0.00004 0.00057 -0.00036 0.00021 2.06968 A1 1.91938 -0.00013 0.00023 -0.00099 -0.00075 1.91863 A2 1.88194 -0.00006 0.00041 -0.00095 -0.00054 1.88141 A3 1.97613 0.00029 -0.00077 0.00081 0.00003 1.97616 A4 1.90643 0.00012 -0.00184 0.00209 0.00026 1.90669 A5 1.93752 -0.00010 0.00131 -0.00009 0.00123 1.93874 A6 1.83901 -0.00011 0.00054 -0.00079 -0.00024 1.83877 A7 1.90334 -0.00007 0.00054 -0.00054 0.00001 1.90335 A8 1.88518 0.00005 0.00011 0.00028 0.00039 1.88557 A9 1.92474 0.00003 0.00026 -0.00019 0.00006 1.92480 A10 1.87739 -0.00003 -0.00057 -0.00010 -0.00068 1.87671 A11 2.00459 0.00008 0.00011 0.00065 0.00076 2.00535 A12 1.86430 -0.00006 -0.00049 -0.00008 -0.00057 1.86373 A13 1.95272 -0.00002 -0.00135 0.00010 -0.00125 1.95147 A14 1.90732 0.00004 0.00052 -0.00003 0.00048 1.90780 A15 1.91511 0.00000 0.00072 -0.00003 0.00069 1.91580 A16 1.92315 -0.00001 -0.00104 0.00034 -0.00070 1.92245 A17 1.91860 0.00000 0.00090 -0.00028 0.00062 1.91923 A18 1.84379 0.00000 0.00035 -0.00010 0.00025 1.84404 A19 2.12915 0.00012 0.00101 0.00000 0.00100 2.13015 A20 2.10454 -0.00003 -0.00015 0.00000 -0.00015 2.10439 A21 2.04949 -0.00009 -0.00085 0.00000 -0.00086 2.04864 A22 2.17650 -0.00004 0.00024 -0.00022 0.00003 2.17653 A23 2.07593 0.00006 -0.00106 0.00066 -0.00039 2.07553 A24 2.03074 -0.00002 0.00081 -0.00044 0.00037 2.03111 A25 1.94405 0.00008 -0.00066 -0.00031 -0.00097 1.94308 A26 1.99075 0.00010 0.00078 0.00125 0.00203 1.99278 A27 1.88266 0.00003 0.00029 0.00075 0.00104 1.88370 A28 1.96496 -0.00026 -0.00030 -0.00231 -0.00261 1.96235 A29 1.87510 0.00005 -0.00083 0.00103 0.00021 1.87531 A30 1.79461 0.00002 0.00074 -0.00022 0.00052 1.79513 A31 2.05930 -0.00071 -0.00134 -0.00070 -0.00203 2.05727 A32 1.90094 -0.00021 0.00197 -0.00103 0.00093 1.90188 A33 1.86709 -0.00029 -0.00170 -0.00171 -0.00341 1.86368 A34 1.90620 0.00010 -0.00014 -0.00042 -0.00056 1.90564 A35 1.98540 0.00058 0.00083 0.00089 0.00172 1.98712 A36 1.90561 -0.00013 -0.00046 0.00165 0.00119 1.90680 A37 1.89720 -0.00006 -0.00054 0.00050 -0.00004 1.89717 A38 1.99885 0.00018 0.00123 0.00012 0.00135 2.00020 A39 1.87142 -0.00006 0.00147 -0.00148 -0.00002 1.87140 A40 1.90672 -0.00014 -0.00053 -0.00001 -0.00054 1.90618 A41 1.90428 -0.00012 -0.00206 0.00081 -0.00126 1.90302 A42 1.92037 0.00012 -0.00053 0.00131 0.00079 1.92116 A43 1.85629 0.00000 0.00042 -0.00089 -0.00048 1.85582 A44 1.93065 0.00000 -0.00122 0.00052 -0.00070 1.92994 A45 1.95796 0.00020 0.00086 0.00046 0.00132 1.95927 A46 1.93343 -0.00008 0.00132 -0.00100 0.00033 1.93376 A47 1.87776 -0.00009 0.00091 -0.00076 0.00015 1.87790 A48 1.87078 0.00000 -0.00164 0.00039 -0.00124 1.86955 A49 1.89011 -0.00004 -0.00035 0.00039 0.00004 1.89015 A50 2.00339 0.00070 0.00039 0.00144 0.00183 2.00522 A51 1.88026 -0.00023 -0.00002 -0.00015 -0.00016 1.88010 A52 1.89038 -0.00025 -0.00045 -0.00102 -0.00147 1.88892 A53 1.92015 -0.00017 0.00024 -0.00024 -0.00001 1.92014 A54 1.90709 -0.00019 -0.00009 0.00008 -0.00002 1.90708 A55 1.85673 0.00011 -0.00013 -0.00023 -0.00036 1.85637 A56 1.94495 0.00004 0.00007 0.00007 0.00014 1.94509 A57 1.95496 0.00007 -0.00067 0.00074 0.00007 1.95503 A58 1.92814 -0.00005 0.00088 -0.00086 0.00002 1.92817 A59 1.88059 -0.00001 0.00026 0.00006 0.00032 1.88091 A60 1.87608 -0.00001 -0.00026 0.00008 -0.00018 1.87591 A61 1.87575 -0.00004 -0.00029 -0.00011 -0.00040 1.87535 A62 2.18843 -0.00024 -0.00077 0.00007 -0.00071 2.18772 A63 1.94752 -0.00006 0.00005 0.00003 0.00007 1.94760 A64 2.14723 0.00030 0.00070 -0.00010 0.00059 2.14782 A65 2.02104 -0.00003 0.00090 -0.00100 -0.00010 2.02094 A66 1.87740 -0.00007 -0.00021 -0.00025 -0.00046 1.87694 A67 1.89826 0.00001 -0.00046 0.00011 -0.00034 1.89792 A68 1.89708 0.00002 -0.00008 -0.00008 -0.00016 1.89692 A69 1.95782 0.00001 -0.00040 0.00034 -0.00006 1.95776 A70 1.95706 0.00001 0.00055 -0.00024 0.00032 1.95738 A71 1.87489 0.00002 0.00056 0.00012 0.00068 1.87557 A72 1.93780 -0.00005 0.00005 -0.00027 -0.00021 1.93759 A73 1.93596 0.00008 -0.00014 0.00048 0.00034 1.93631 A74 1.91615 0.00002 0.00029 -0.00010 0.00018 1.91633 A75 1.89149 -0.00002 0.00004 -0.00006 -0.00002 1.89147 A76 1.89046 -0.00001 -0.00002 -0.00014 -0.00017 1.89029 A77 1.89070 -0.00004 -0.00023 0.00009 -0.00014 1.89057 A78 1.92142 -0.00002 -0.00008 0.00002 -0.00005 1.92136 A79 1.91704 0.00000 -0.00027 -0.00002 -0.00029 1.91675 A80 1.87469 0.00003 0.00041 -0.00035 0.00007 1.87476 A81 2.05269 0.00008 0.00155 -0.00135 0.00114 2.05382 A82 2.11858 -0.00019 -0.00044 -0.00122 -0.00075 2.11783 A83 2.05607 0.00012 0.00138 -0.00146 0.00085 2.05693 A84 2.14088 -0.00003 0.00026 -0.00003 0.00026 2.14114 A85 2.00836 0.00015 0.00023 0.00097 0.00122 2.00958 A86 2.13393 -0.00012 -0.00054 -0.00096 -0.00147 2.13246 A87 1.90136 -0.00005 0.00068 -0.00045 0.00024 1.90160 A88 1.90136 -0.00001 -0.00039 -0.00135 -0.00174 1.89962 A89 1.96608 0.00022 -0.00035 0.00317 0.00282 1.96890 A90 1.88981 -0.00004 0.00022 -0.00162 -0.00138 1.88843 A91 1.91324 -0.00008 -0.00085 -0.00020 -0.00104 1.91220 A92 1.89052 -0.00005 0.00066 0.00027 0.00092 1.89144 D1 -1.11821 -0.00001 -0.00033 -0.00178 -0.00211 -1.12032 D2 0.91719 -0.00005 -0.00066 -0.00204 -0.00270 0.91449 D3 2.94857 -0.00008 -0.00105 -0.00209 -0.00313 2.94544 D4 0.95895 0.00003 -0.00217 -0.00039 -0.00255 0.95639 D5 2.99434 -0.00002 -0.00250 -0.00064 -0.00314 2.99121 D6 -1.25746 -0.00005 -0.00288 -0.00069 -0.00357 -1.26102 D7 2.98636 0.00001 -0.00167 -0.00150 -0.00317 2.98319 D8 -1.26143 -0.00003 -0.00200 -0.00175 -0.00375 -1.26518 D9 0.76996 -0.00006 -0.00238 -0.00180 -0.00419 0.76577 D10 0.78377 0.00004 -0.00146 0.00333 0.00188 0.78565 D11 3.03168 -0.00017 -0.00179 0.00092 -0.00087 3.03081 D12 -1.26992 -0.00008 -0.00026 0.00180 0.00154 -1.26838 D13 -1.27832 0.00012 -0.00100 0.00382 0.00282 -1.27550 D14 0.96959 -0.00009 -0.00134 0.00141 0.00007 0.96966 D15 2.95118 0.00000 0.00020 0.00228 0.00248 2.95366 D16 2.98442 0.00024 -0.00133 0.00358 0.00226 2.98668 D17 -1.05086 0.00003 -0.00166 0.00117 -0.00049 -1.05135 D18 0.93073 0.00012 -0.00013 0.00205 0.00192 0.93265 D19 1.23000 0.00004 0.01337 -0.00653 0.00679 1.23679 D20 -1.55099 -0.00001 -0.00361 0.00629 0.00272 -1.54827 D21 -0.93877 0.00007 0.01262 -0.00577 0.00681 -0.93196 D22 2.56342 0.00002 -0.00437 0.00705 0.00274 2.56616 D23 -3.00053 0.00005 0.01381 -0.00775 0.00601 -2.99452 D24 0.50166 -0.00001 -0.00318 0.00507 0.00194 0.50360 D25 0.85982 0.00000 0.00091 -0.00035 0.00056 0.86038 D26 -1.27491 0.00000 0.00277 -0.00082 0.00195 -1.27296 D27 2.99421 -0.00002 0.00165 -0.00066 0.00099 2.99520 D28 -1.18054 -0.00001 0.00080 -0.00034 0.00047 -1.18008 D29 2.96792 -0.00001 0.00266 -0.00081 0.00185 2.96977 D30 0.95385 -0.00003 0.00154 -0.00065 0.00089 0.95475 D31 3.02997 0.00004 0.00176 -0.00056 0.00120 3.03116 D32 0.89524 0.00005 0.00362 -0.00103 0.00258 0.89782 D33 -1.11883 0.00002 0.00250 -0.00087 0.00162 -1.11720 D34 0.92098 0.00004 0.01425 0.00546 0.01971 0.94069 D35 2.98184 0.00006 0.01455 0.00503 0.01958 3.00142 D36 -1.23784 0.00005 0.01324 0.00584 0.01908 -1.21875 D37 0.82302 0.00007 0.01354 0.00542 0.01895 0.84197 D38 2.96536 0.00008 0.01424 0.00563 0.01987 2.98523 D39 -1.25697 0.00010 0.01454 0.00521 0.01975 -1.23723 D40 -0.31087 -0.00002 -0.00142 0.00103 -0.00039 -0.31126 D41 2.82751 -0.00004 -0.00224 0.00057 -0.00166 2.82584 D42 1.81478 0.00001 -0.00240 0.00129 -0.00111 1.81367 D43 -1.33002 -0.00002 -0.00322 0.00083 -0.00239 -1.33241 D44 -2.44327 0.00000 -0.00205 0.00120 -0.00085 -2.44412 D45 0.69511 -0.00002 -0.00287 0.00074 -0.00213 0.69298 D46 -0.01518 -0.00003 0.00056 0.00053 0.00109 -0.01409 D47 3.11930 -0.00001 0.00243 -0.00055 0.00189 3.12119 D48 3.12953 -0.00001 0.00136 0.00097 0.00233 3.13186 D49 -0.01918 0.00001 0.00323 -0.00010 0.00313 -0.01605 D50 -3.11524 -0.00024 -0.00374 -0.00211 -0.00585 -3.12110 D51 0.02595 0.00020 0.00133 0.00294 0.00427 0.03022 D52 0.02328 -0.00026 -0.00452 -0.00255 -0.00707 0.01621 D53 -3.11871 0.00018 0.00055 0.00250 0.00305 -3.11566 D54 -0.22911 -0.00007 0.00076 -0.00288 -0.00212 -0.23123 D55 -2.49066 -0.00005 0.00050 -0.00237 -0.00186 -2.49253 D56 1.82914 0.00004 0.00024 -0.00152 -0.00127 1.82787 D57 2.91943 -0.00009 -0.00106 -0.00184 -0.00290 2.91653 D58 0.65788 -0.00007 -0.00132 -0.00133 -0.00264 0.65523 D59 -1.30551 0.00002 -0.00158 -0.00048 -0.00205 -1.30756 D60 -1.15941 0.00017 0.00162 0.00218 0.00380 -1.15561 D61 1.07788 0.00013 0.00111 0.00078 0.00189 1.07977 D62 3.09039 0.00008 0.00043 0.00082 0.00126 3.09165 D63 2.04582 -0.00032 -0.01557 0.00384 -0.01173 2.03409 D64 -2.08439 0.00009 -0.01445 0.00327 -0.01118 -2.09557 D65 -0.03397 -0.00009 -0.01608 0.00270 -0.01339 -0.04736 D66 -2.45867 0.00008 -0.00136 -0.00181 -0.00317 -2.46184 D67 -0.34319 0.00000 -0.00214 -0.00178 -0.00392 -0.34711 D68 1.66167 -0.00010 -0.00115 -0.00361 -0.00476 1.65691 D69 1.74388 0.00022 -0.00111 0.00051 -0.00060 1.74328 D70 -2.42383 0.00014 -0.00189 0.00053 -0.00135 -2.42518 D71 -0.41897 0.00004 -0.00089 -0.00130 -0.00219 -0.42116 D72 -0.37851 0.00000 -0.00065 -0.00195 -0.00260 -0.38111 D73 1.73697 -0.00008 -0.00143 -0.00192 -0.00335 1.73362 D74 -2.54135 -0.00018 -0.00043 -0.00376 -0.00419 -2.54554 D75 3.13095 0.00001 -0.00151 0.00274 0.00122 3.13217 D76 -1.00688 0.00008 -0.00094 0.00329 0.00234 -1.00454 D77 0.99485 -0.00004 -0.00131 0.00242 0.00110 0.99595 D78 -1.05242 -0.00010 0.00027 0.00081 0.00109 -1.05133 D79 1.09293 -0.00002 0.00084 0.00136 0.00221 1.09514 D80 3.09466 -0.00014 0.00047 0.00050 0.00097 3.09563 D81 1.07463 0.00008 -0.00014 0.00390 0.00375 1.07838 D82 -3.06320 0.00015 0.00042 0.00445 0.00487 -3.05833 D83 -1.06147 0.00003 0.00005 0.00358 0.00363 -1.05784 D84 -3.08765 -0.00003 -0.00363 0.00546 0.00183 -3.08582 D85 -0.99089 -0.00001 -0.00275 0.00516 0.00242 -0.98847 D86 1.12358 0.00001 -0.00167 0.00527 0.00361 1.12719 D87 1.09822 0.00001 -0.00483 0.00670 0.00187 1.10009 D88 -3.08820 0.00003 -0.00394 0.00640 0.00246 -3.08574 D89 -0.97373 0.00006 -0.00287 0.00651 0.00365 -0.97008 D90 -0.93211 0.00001 -0.00384 0.00656 0.00273 -0.92938 D91 1.16466 0.00003 -0.00295 0.00627 0.00332 1.16797 D92 -3.00406 0.00006 -0.00187 0.00638 0.00451 -2.99955 D93 -1.00902 0.00000 0.00092 0.00138 0.00230 -1.00672 D94 1.09929 0.00006 0.00083 0.00203 0.00286 1.10215 D95 -3.09339 0.00002 0.00062 0.00180 0.00242 -3.09097 D96 -3.13281 -0.00007 0.00047 0.00074 0.00121 -3.13160 D97 -1.02450 0.00000 0.00039 0.00139 0.00177 -1.02272 D98 1.06601 -0.00004 0.00017 0.00116 0.00133 1.06734 D99 1.11802 0.00001 0.00054 0.00111 0.00166 1.11968 D100 -3.05685 0.00008 0.00046 0.00176 0.00222 -3.05463 D101 -0.96634 0.00004 0.00024 0.00153 0.00177 -0.96457 D102 3.13393 -0.00021 0.00054 -0.00405 -0.00350 3.13042 D103 -0.00805 0.00021 0.00548 0.00087 0.00635 -0.00170 D104 -3.11484 -0.00008 -0.00890 0.00133 -0.00757 -3.12241 D105 -0.99055 -0.00011 -0.00977 0.00165 -0.00812 -0.99867 D106 1.04565 -0.00007 -0.00940 0.00181 -0.00758 1.03807 D107 -1.05540 -0.00001 0.00311 -0.00044 0.00267 -1.05273 D108 1.04886 -0.00001 0.00311 -0.00038 0.00273 1.05159 D109 3.13789 0.00002 0.00292 -0.00003 0.00289 3.14079 D110 3.14103 0.00002 0.00404 -0.00062 0.00343 -3.13873 D111 -1.03789 0.00002 0.00404 -0.00055 0.00349 -1.03440 D112 1.05114 0.00005 0.00386 -0.00020 0.00365 1.05479 D113 1.02944 -0.00002 0.00321 -0.00085 0.00236 1.03180 D114 3.13370 -0.00002 0.00321 -0.00078 0.00242 3.13612 D115 -1.06045 0.00000 0.00302 -0.00043 0.00259 -1.05787 D116 -0.18618 -0.00004 0.00514 -0.00406 0.00100 -0.18518 D117 2.94857 0.00007 0.00947 -0.00633 0.00307 2.95164 D118 -2.96651 -0.00008 -0.01196 0.00876 -0.00313 -2.96964 D119 0.16824 0.00003 -0.00763 0.00649 -0.00106 0.16718 D120 2.68201 -0.00009 0.00584 -0.03543 -0.02958 2.65242 D121 -1.54299 -0.00017 0.00631 -0.03840 -0.03209 -1.57508 D122 0.55514 -0.00009 0.00663 -0.03695 -0.03031 0.52483 D123 -0.46640 0.00002 0.01017 -0.03769 -0.02752 -0.49392 D124 1.59179 -0.00006 0.01064 -0.04066 -0.03003 1.56176 D125 -2.59326 0.00002 0.01096 -0.03921 -0.02825 -2.62151 Item Value Threshold Converged? Maximum Force 0.000706 0.000450 NO RMS Force 0.000134 0.000300 YES Maximum Displacement 0.063026 0.001800 NO RMS Displacement 0.010053 0.001200 NO Predicted change in Energy=-3.032124D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.094096 0.093361 -0.005749 2 6 0 -0.001963 0.222657 1.533254 3 6 0 1.419292 0.185448 2.131384 4 6 0 2.352073 1.142396 1.423445 5 6 0 2.071657 1.643933 0.210171 6 6 0 0.834323 1.315169 -0.591324 7 8 0 1.099153 1.222505 -1.983583 8 6 0 2.024179 0.203660 -2.429736 9 6 0 1.270144 -0.798177 -3.335929 10 6 0 1.676812 -2.264980 -3.143210 11 1 0 1.145735 -2.908532 -3.853860 12 1 0 2.751042 -2.421120 -3.293660 13 1 0 1.416354 -2.611930 -2.136978 14 1 0 0.203306 -0.692174 -3.118407 15 1 0 1.401818 -0.505202 -4.386879 16 6 0 3.178782 0.930905 -3.134236 17 6 0 4.283475 0.016046 -3.674276 18 1 0 4.721952 -0.597096 -2.877070 19 1 0 3.912449 -0.661264 -4.451222 20 1 0 5.091840 0.610154 -4.114952 21 1 0 2.749908 1.525571 -3.952016 22 1 0 3.615284 1.647069 -2.427396 23 1 0 2.424684 -0.329227 -1.554629 24 1 0 0.158676 2.183897 -0.527501 25 1 0 2.769422 2.343019 -0.243753 26 6 0 3.632758 1.570648 2.065250 27 8 0 4.434239 2.348741 1.585317 28 8 0 3.812682 0.971974 3.266317 29 6 0 5.033502 1.311462 3.961610 30 6 0 5.055805 0.523387 5.257702 31 1 0 4.195970 0.777066 5.886347 32 1 0 5.033977 -0.553512 5.061330 33 1 0 5.969963 0.753178 5.816011 34 1 0 5.884499 1.070007 3.316574 35 1 0 5.049242 2.392603 4.135434 36 1 0 1.812476 -0.841008 2.071913 37 1 0 1.378046 0.424999 3.200480 38 1 0 -0.434599 1.209384 1.766513 39 7 0 -0.922592 -0.779882 2.069986 40 1 0 -0.649364 -1.710456 1.755086 41 1 0 -0.880421 -0.777825 3.087932 42 1 0 0.662542 -0.814499 -0.230326 43 7 0 -1.195728 -0.092271 -0.646420 44 1 0 -1.828015 0.697129 -0.667140 45 6 0 -1.725287 -1.341073 -0.832605 46 8 0 -1.078358 -2.369638 -0.651506 47 6 0 -3.178780 -1.366532 -1.275017 48 1 0 -3.357129 -2.274213 -1.854722 49 1 0 -3.819253 -1.396937 -0.385388 50 1 0 -3.456703 -0.490473 -1.870671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547409 0.000000 3 C 2.516339 1.542436 0.000000 4 C 2.870806 2.529716 1.512285 0.000000 5 C 2.522230 2.840858 2.498764 1.342463 0.000000 6 C 1.543907 2.531163 3.005261 2.528380 1.510455 7 O 2.489364 3.818415 4.255694 3.630987 2.436374 8 C 3.100500 4.450944 4.601091 3.979415 3.007616 9 C 3.642531 5.135105 5.557093 5.252431 4.379629 10 C 4.232071 5.556613 5.821707 5.737642 5.165334 11 H 4.992521 6.335815 6.743196 6.761303 6.172408 12 H 4.918571 6.153674 6.164322 5.925277 5.409534 13 H 3.689052 4.849445 5.103357 5.258055 4.904172 14 H 3.212107 4.745208 5.459776 5.348950 4.475216 15 H 4.611152 6.127672 6.554774 6.113708 5.118626 16 C 4.472606 5.692471 5.601631 4.636878 3.594328 17 C 5.569108 6.747298 6.475950 5.566483 4.757214 18 H 5.489833 6.514471 6.050170 5.209279 4.645141 19 H 5.908596 7.205407 7.089672 6.340321 5.516433 20 H 6.490768 7.615722 7.258423 6.201891 5.375583 21 H 4.967654 6.273641 6.369790 5.403765 4.218748 22 H 4.547213 5.549791 5.266991 4.084039 3.056068 23 H 2.830062 3.965881 3.855178 3.322630 2.670675 24 H 2.155629 2.849382 3.557053 3.114788 2.120193 25 H 3.503567 3.915899 3.481270 2.096479 1.087034 26 C 4.358158 3.912965 2.612008 1.495148 2.425639 27 O 5.143450 4.919638 3.750724 2.411823 2.823044 28 O 5.030533 4.256348 2.763152 2.357668 3.580884 29 C 6.451469 5.695465 4.204777 3.696070 4.791280 30 C 7.246198 6.288320 4.807524 4.732321 5.969785 31 H 7.211769 6.072843 4.707409 4.842615 6.122347 32 H 7.106065 6.197616 4.711326 4.827310 6.094083 33 H 8.297835 7.367996 5.882806 5.703969 6.885905 34 H 6.746883 6.208757 4.703742 4.008392 4.951454 35 H 6.854880 6.082325 4.697263 4.024006 4.983393 36 H 2.853516 2.171112 1.100792 2.155358 3.115797 37 H 3.469642 2.173709 1.096381 2.149707 3.302854 38 H 2.160078 1.102366 2.149066 2.808509 2.982004 39 N 2.470806 1.463121 2.533782 3.851830 4.277770 40 H 2.628123 2.050674 2.831147 4.154199 4.587226 41 H 3.358498 2.046870 2.670498 4.111786 4.781338 42 H 1.094429 2.151157 2.673994 3.069024 2.867670 43 N 1.452090 2.505042 3.825135 4.289013 3.797888 44 H 2.120492 2.898504 4.317240 4.694885 4.107744 45 C 2.459968 3.318491 4.582998 5.280363 4.941095 46 O 2.803215 3.556937 4.528930 5.329884 5.174344 47 C 3.801848 4.528143 5.929121 6.645807 6.231835 48 H 4.575485 5.382368 6.689782 7.417182 7.006238 49 H 4.204689 4.569023 6.023324 6.914141 6.656155 50 H 4.053020 4.902090 6.344182 6.874543 6.280792 6 7 8 9 10 6 C 0.000000 7 O 1.420249 0.000000 8 C 2.455803 1.446641 0.000000 9 C 3.491279 2.437465 1.547072 0.000000 10 C 4.476537 3.720347 2.593047 1.534285 0.000000 11 H 5.346098 4.534928 3.533487 2.176540 1.096003 12 H 4.993625 4.209637 2.857300 2.197451 1.095895 13 H 4.260271 3.850589 2.895290 2.179120 1.095772 14 H 3.288428 2.399242 2.142980 1.093936 2.155355 15 H 4.247593 2.975300 2.172608 1.098940 2.172361 16 C 3.480022 2.394555 1.535681 2.583275 3.531244 17 C 4.805097 3.801827 2.586213 3.139682 3.504255 18 H 4.898475 4.151378 2.849439 3.487975 3.482176 19 H 5.317890 4.189566 2.898286 2.871306 3.046452 20 H 5.571306 4.567194 3.523597 4.146762 4.568708 21 H 3.874014 2.586807 2.142771 2.822954 4.021689 22 H 3.348890 2.590008 2.148267 3.507754 4.424273 23 H 2.482184 2.085403 1.100084 2.173915 2.613436 24 H 1.102390 1.982157 3.319630 4.244455 5.379515 25 H 2.218533 2.659391 3.148138 4.655803 5.552866 26 C 3.867026 4.788883 4.965993 6.353425 6.757650 27 O 4.331909 5.012809 5.150769 6.643287 7.158827 28 O 4.885672 5.915019 6.019475 7.292982 7.491452 29 C 6.193733 7.129680 7.150704 8.477472 8.633469 30 C 7.256647 8.281308 8.269806 9.483051 9.474593 31 H 7.317816 8.469031 8.614099 9.802664 9.855613 32 H 7.285709 8.262437 8.108531 9.205447 9.028520 33 H 8.230709 9.207537 9.157704 10.404471 10.383068 34 H 6.390308 7.142440 6.976583 8.308922 8.399737 35 H 6.424067 7.376632 7.552744 8.960129 9.276046 36 H 3.563525 4.605862 4.626121 5.435137 5.407736 37 H 3.932659 5.252457 5.671491 6.650748 6.896931 38 H 2.679691 4.051640 4.966445 5.742069 6.374531 39 N 3.815567 4.952617 5.467935 5.833724 6.011641 40 H 4.106260 5.063321 5.322068 5.516811 5.450862 41 H 4.567044 5.800026 6.312264 6.774315 6.897696 42 H 2.166867 2.722852 2.779947 3.164524 3.408450 43 N 2.470836 2.963632 3.692640 3.716488 4.382478 44 H 2.734185 3.252285 4.264933 4.353960 5.214291 45 C 3.696679 3.984236 4.358385 3.941316 4.215065 46 O 4.152081 4.406753 4.405644 3.897573 3.716249 47 C 4.874829 5.050335 5.556047 4.935921 5.279596 48 H 5.661105 5.665871 5.952224 5.077826 5.196234 49 H 5.390148 5.797104 6.394291 5.913220 6.210138 50 H 4.828040 4.868559 5.552876 4.958300 5.578638 11 12 13 14 15 11 H 0.000000 12 H 1.768730 0.000000 13 H 1.763205 1.776433 0.000000 14 H 2.518195 3.083980 2.473895 0.000000 15 H 2.475012 2.585783 3.082300 1.755110 0.000000 16 C 4.403682 3.382965 4.080731 3.389409 2.605594 17 C 4.293113 2.903962 4.182096 4.178318 3.013875 18 H 4.368774 2.717553 3.941354 4.526085 3.648460 19 H 3.614105 2.405391 3.923176 3.941458 2.516299 20 H 5.293492 3.916947 5.272893 5.156251 3.864482 21 H 4.716383 4.001225 4.710801 3.478286 2.475983 22 H 5.374660 4.248233 4.801948 4.194180 3.656675 23 H 3.684425 2.739846 2.562536 2.740739 3.016432 24 H 6.162125 5.964745 5.212689 3.871249 4.865332 25 H 6.576323 5.656792 5.474177 4.905200 5.210394 26 C 7.828422 6.740145 6.329702 6.614514 7.135560 27 O 8.248504 7.027741 6.897200 7.019471 7.280638 28 O 8.536267 7.461465 6.912478 7.520750 8.158782 29 C 9.695600 8.472352 8.103675 8.801818 9.283678 30 C 10.492248 9.333158 8.817998 9.756205 10.364726 31 H 10.851691 9.827957 9.142499 9.959198 10.723370 32 H 10.007255 8.860339 8.315041 9.500669 10.122429 33 H 11.409983 10.169746 9.762651 10.731599 11.249464 34 H 9.470996 8.105659 7.953754 8.763002 9.050906 35 H 10.352208 9.145769 8.808312 9.252953 9.712404 36 H 6.311417 5.671599 4.583431 5.436083 6.480540 37 H 7.805774 7.222144 6.141079 6.523528 7.644204 38 H 7.144457 6.995300 5.767643 5.280652 6.646538 39 N 6.625789 6.705069 5.150302 5.309874 6.868001 40 H 6.009829 6.128429 4.497556 5.051226 6.586632 41 H 7.538813 7.524139 5.994898 6.300829 7.820214 42 H 4.212890 4.040678 2.726593 2.926922 4.233099 43 N 4.868413 5.292298 3.923445 2.903084 4.572613 44 H 5.656780 6.131056 4.861710 3.473490 5.070886 45 C 4.452828 5.221189 3.631305 3.060299 4.807321 46 O 3.935996 4.652734 2.913575 3.246868 4.855967 47 C 5.265893 6.352155 4.838311 3.910416 5.604236 48 H 4.967364 6.277092 4.793732 4.095906 5.673518 49 H 6.242301 7.257808 5.652951 4.913966 6.638276 50 H 5.564394 6.654953 5.321484 3.872105 5.471449 16 17 18 19 20 16 C 0.000000 17 C 1.532630 0.000000 18 H 2.186846 1.097153 0.000000 19 H 2.192652 1.095470 1.771261 0.000000 20 H 2.173586 1.095725 1.768226 1.766506 0.000000 21 H 1.098328 2.169707 3.090337 2.526451 2.519758 22 H 1.096835 2.159033 2.542282 3.084247 2.470477 23 H 2.156794 2.840286 2.664216 3.273216 3.814632 24 H 4.181639 5.622787 5.837627 6.130362 6.299412 25 H 3.242921 4.413123 4.403523 5.294811 4.835560 26 C 5.258329 5.981837 5.505632 6.893770 6.422333 27 O 5.085333 5.755650 5.354777 6.765515 5.995681 28 O 6.431998 7.021914 6.405463 7.889095 7.500020 29 C 7.344103 7.781221 7.106842 8.713447 8.107164 30 C 8.608943 8.979650 8.218361 9.847530 9.373125 31 H 9.079056 9.591262 8.886082 10.441001 10.042730 32 H 8.533027 8.786266 7.944649 9.579044 9.249953 33 H 9.377058 9.667118 8.885406 10.566461 9.970737 34 H 6.996657 7.248869 6.518587 8.199081 7.487814 35 H 7.647436 8.199145 7.630244 9.184174 8.440842 36 H 5.666609 6.313403 5.746040 6.855179 7.151042 37 H 6.605090 7.474692 7.011633 8.133369 8.206223 38 H 6.095196 7.299757 7.170512 7.813857 8.092727 39 N 6.843390 7.793149 7.507839 8.118980 8.738366 40 H 6.748109 7.536026 7.179657 7.773622 8.532526 41 H 7.623141 8.545380 8.185384 8.934429 9.459172 42 H 4.220260 5.065743 4.850910 5.329290 6.061240 43 N 5.135412 6.261094 6.344256 6.394821 7.215097 44 H 5.586523 6.845221 7.032843 7.008383 7.731712 45 C 5.874460 6.783957 6.804427 6.733542 7.813725 46 O 5.931339 6.601354 6.460545 6.501118 7.677627 47 C 7.010957 7.959473 8.098159 7.802000 8.965248 48 H 7.391081 8.181375 8.314414 7.886075 9.209413 49 H 7.870674 8.858188 8.933107 8.766495 9.866389 50 H 6.902650 7.963661 8.241032 7.809789 8.906501 21 22 23 24 25 21 H 0.000000 22 H 1.757300 0.000000 23 H 3.048526 2.466779 0.000000 24 H 4.344558 3.980694 3.536323 0.000000 25 H 3.797344 2.442975 2.996355 2.630937 0.000000 26 C 6.081853 4.493330 4.262920 4.378091 2.583292 27 O 5.846079 4.155105 4.590107 4.771962 2.473286 28 O 7.317123 5.736993 5.182777 5.404959 3.910083 29 C 8.239304 6.553120 6.318757 6.684101 4.886231 30 C 9.546750 7.899271 7.352387 7.759365 6.229334 31 H 9.972198 8.379285 7.728483 7.708201 6.485782 32 H 9.527852 7.933238 7.115450 7.905505 6.454611 33 H 10.314054 8.619590 8.250269 8.721134 7.035041 34 H 7.928783 6.202865 6.136513 6.985894 4.898999 35 H 8.452545 6.758905 6.831799 6.760485 4.937338 36 H 6.539663 5.448342 3.713290 4.317646 4.051677 37 H 7.365559 6.178323 4.927003 4.298654 4.180606 38 H 6.553063 5.846536 4.644653 2.562060 3.948676 39 N 7.420705 6.834387 4.954308 4.086571 5.360677 40 H 7.389042 6.852252 4.723534 4.585752 5.666932 41 H 8.248987 7.517335 5.716496 4.787784 5.844754 42 H 4.866621 4.427766 2.257080 3.054926 3.795925 43 N 5.395592 5.416919 3.740103 2.651319 4.670674 44 H 5.695095 5.799172 4.463910 2.485341 4.901494 45 C 6.162446 6.324084 4.332136 4.008468 5.841377 46 O 6.381351 6.427908 4.153337 4.720203 6.097607 47 C 7.118984 7.521242 5.705523 4.929801 7.085576 48 H 7.492190 8.019910 6.107568 5.830707 7.838921 49 H 8.025943 8.289035 6.441574 5.354109 7.577464 50 H 6.849704 7.408915 5.892079 4.693327 7.031370 26 27 28 29 30 26 C 0.000000 27 O 1.215786 0.000000 28 O 1.354011 2.259996 0.000000 29 C 2.371802 2.661172 1.445368 0.000000 30 C 3.648776 4.147851 2.390020 1.517040 0.000000 31 H 3.943065 4.585389 2.655081 2.166021 1.094926 32 H 3.930899 4.567868 2.653439 2.165066 1.094874 33 H 4.494330 4.775253 3.347040 2.151149 1.095536 34 H 2.624270 2.595316 2.074744 1.094791 2.180253 35 H 2.639640 2.623594 2.074279 1.095138 2.180251 36 H 3.021516 4.157514 2.952004 4.310347 4.746578 37 H 2.772180 3.955989 2.496191 3.837642 4.215181 38 H 4.094282 5.003654 4.510562 5.893132 6.542440 39 N 5.126034 6.222445 5.188740 6.589918 6.899367 40 H 5.403556 6.507605 5.421172 6.804095 7.057430 41 H 5.189412 6.346565 5.011870 6.332687 6.452894 42 H 4.447559 5.246746 5.034022 6.418515 7.156057 43 N 5.782104 6.529603 6.444090 7.874498 8.620867 44 H 6.168390 6.856911 6.882230 8.299588 9.084103 45 C 6.751616 7.576334 7.267767 8.700671 9.303292 46 O 6.715745 7.593103 7.101970 8.496245 8.995348 47 C 8.135199 8.941075 8.658687 10.101263 10.679728 48 H 8.888625 9.690769 9.389833 10.820790 11.366204 49 H 8.387172 9.275447 8.785961 10.227565 10.691059 50 H 8.366609 9.070389 9.020607 10.456867 11.149188 31 32 33 34 35 31 H 0.000000 32 H 1.775766 0.000000 33 H 1.775548 1.775684 0.000000 34 H 3.088798 2.530489 2.520887 0.000000 35 H 2.530559 3.088221 2.521861 1.765629 0.000000 36 H 4.780074 4.404241 5.817594 4.667176 5.019065 37 H 3.908776 4.217354 5.294753 4.553858 4.268874 38 H 6.213058 6.623363 7.591112 6.507926 6.089688 39 N 6.571786 6.669340 7.993141 7.163278 7.070611 40 H 6.836106 6.676087 8.147153 7.270528 7.414530 41 H 6.001547 6.238968 7.530880 7.016474 6.805129 42 H 7.240986 6.868711 8.196617 6.587921 6.970545 43 N 8.514881 8.461701 9.686328 8.196696 8.248659 44 H 8.901853 9.025875 10.141148 8.688607 8.557805 45 C 9.202831 9.002576 10.383008 8.996545 9.193257 46 O 8.970162 8.561276 10.062783 8.721135 9.118181 47 C 10.500814 10.404791 11.767556 10.448084 10.540608 48 H 11.237605 11.009235 12.449896 11.105575 11.328204 49 H 10.406956 10.428700 11.785970 10.674883 10.651227 50 H 10.970022 10.961216 12.226765 10.798178 10.804467 36 37 38 39 40 36 H 0.000000 37 H 1.750762 0.000000 38 H 3.057241 2.440738 0.000000 39 N 2.735752 2.832435 2.070606 0.000000 40 H 2.630014 3.280202 2.927750 1.019698 0.000000 41 H 2.878886 2.561275 2.427737 1.018822 1.643066 42 H 2.573588 3.717355 3.047488 2.793794 2.542774 43 N 4.123013 4.657308 2.845324 2.815364 2.946909 44 H 4.808478 5.031041 2.850734 3.239323 3.612875 45 C 4.604569 5.386600 3.863433 3.063378 2.826694 46 O 4.255660 5.355531 4.366994 3.155647 2.531846 47 C 6.032475 6.633575 4.839089 4.077203 3.962039 48 H 6.648109 7.433888 5.812914 4.854208 4.547585 49 H 6.169583 6.571896 4.783248 3.847111 3.837723 50 H 6.590227 7.066078 5.025110 4.694066 4.745063 41 42 43 44 45 41 H 0.000000 42 H 3.659634 0.000000 43 N 3.809828 2.036643 0.000000 44 H 4.144152 2.945963 1.011617 0.000000 45 C 4.049896 2.518282 1.369162 2.047485 0.000000 46 O 4.068961 2.372042 2.280396 3.157102 1.228520 47 C 4.966322 4.018940 2.439543 2.540231 1.519546 48 H 5.727398 4.574624 3.300382 3.546464 2.139716 49 H 4.591729 4.522141 2.941628 2.903364 2.141919 50 H 5.595314 4.445661 2.601800 2.347660 2.190640 46 47 48 49 50 46 O 0.000000 47 C 2.409723 0.000000 48 H 2.578688 1.091674 0.000000 49 H 2.920526 1.096617 1.772601 0.000000 50 H 3.267132 1.095228 1.786588 1.777410 0.000000 Stoichiometry C16H28N2O4 Framework group C1[X(C16H28N2O4)] Deg. of freedom 144 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.981686 -1.023180 -0.430516 2 6 0 -0.122793 -2.106964 -0.434412 3 6 0 -1.424791 -1.501080 0.128452 4 6 0 -1.761301 -0.181972 -0.530123 5 6 0 -0.847749 0.527676 -1.211321 6 6 0 0.596784 0.123897 -1.389533 7 8 0 1.479258 1.236005 -1.349992 8 6 0 1.533923 2.013001 -0.130951 9 6 0 2.954257 1.902883 0.472338 10 6 0 2.991844 1.796446 2.002465 11 1 0 4.027020 1.779058 2.362092 12 1 0 2.485967 2.637715 2.489642 13 1 0 2.517650 0.867911 2.339627 14 1 0 3.421180 1.012503 0.041175 15 1 0 3.556266 2.759675 0.138927 16 6 0 1.125465 3.446571 -0.500214 17 6 0 1.107741 4.434347 0.671511 18 1 0 0.433850 4.098196 1.469393 19 1 0 2.102716 4.570003 1.109321 20 1 0 0.758475 5.418024 0.338335 21 1 0 1.813896 3.800109 -1.279570 22 1 0 0.130085 3.412126 -0.959647 23 1 0 0.802958 1.611739 0.586589 24 1 0 0.712123 -0.244086 -2.422271 25 1 0 -1.149913 1.460325 -1.680901 26 6 0 -3.144816 0.378700 -0.446459 27 8 0 -3.514940 1.417461 -0.958435 28 8 0 -3.959135 -0.412264 0.291517 29 6 0 -5.318946 0.053333 0.443903 30 6 0 -6.050302 -0.948975 1.316777 31 1 0 -6.054810 -1.941889 0.855296 32 1 0 -5.578223 -1.028215 2.301466 33 1 0 -7.088951 -0.630204 1.457462 34 1 0 -5.300578 1.053215 0.889397 35 1 0 -5.772021 0.144209 -0.548968 36 1 0 -1.323213 -1.366751 1.216286 37 1 0 -2.251527 -2.208452 -0.006391 38 1 0 -0.315583 -2.394027 -1.481140 39 7 0 0.344811 -3.310142 0.254378 40 1 0 0.679076 -3.071744 1.187768 41 1 0 -0.426418 -3.966604 0.365105 42 1 0 1.061413 -0.630494 0.587922 43 7 0 2.299036 -1.546959 -0.744855 44 1 0 2.472718 -1.841329 -1.696984 45 6 0 3.126648 -2.027460 0.234318 46 8 0 2.896581 -1.874421 1.431360 47 6 0 4.352919 -2.772904 -0.265275 48 1 0 5.152320 -2.674543 0.471632 49 1 0 4.105483 -3.836833 -0.362231 50 1 0 4.703584 -2.410074 -1.237341 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3302289 0.1747172 0.1304053 Standard basis: 6-31G(d) (6D, 7F) There are 386 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 386 basis functions, 728 primitive gaussians, 386 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1969.0943831821 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 386 RedAO= T NBF= 386 NBsUse= 386 1.00D-06 NBFU= 386 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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) = -1036.97373577 A.U. after 10 cycles Convg = 0.8462D-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 -0.000210050 0.000001020 -0.000256877 2 6 -0.000190356 -0.000159787 0.000415338 3 6 0.000120546 -0.000060041 -0.000061811 4 6 0.000156298 0.000295218 0.000059548 5 6 0.000242100 0.000138446 0.000218496 6 6 -0.000243248 -0.000185975 0.000079100 7 8 -0.000031149 0.000374958 -0.000039652 8 6 -0.000002891 -0.000328189 -0.000198276 9 6 0.000105048 0.000098152 0.000169393 10 6 0.000046910 -0.000105941 0.000023512 11 1 0.000103266 0.000005298 -0.000030971 12 1 -0.000119726 -0.000028147 0.000007222 13 1 0.000007160 0.000098857 -0.000007392 14 1 -0.000004646 0.000066603 0.000041954 15 1 -0.000092955 0.000073159 0.000070704 16 6 0.000190742 -0.000107127 0.000000837 17 6 0.000033542 0.000043113 -0.000013530 18 1 -0.000010351 0.000040256 -0.000076413 19 1 0.000050817 0.000023213 0.000025528 20 1 -0.000058523 0.000002334 0.000028707 21 1 -0.000027554 -0.000061043 0.000071651 22 1 -0.000038401 -0.000063438 -0.000055163 23 1 -0.000085050 0.000037870 -0.000092303 24 1 -0.000043211 -0.000080258 -0.000000980 25 1 -0.000144076 -0.000044230 -0.000024609 26 6 0.000032070 -0.000608945 0.000024425 27 8 0.000086140 0.000368570 -0.000139794 28 8 -0.000201211 -0.000044563 -0.000084598 29 6 0.000067422 0.000237232 0.000042649 30 6 0.000036921 -0.000064779 0.000018767 31 1 0.000042835 0.000000143 -0.000040265 32 1 -0.000012743 0.000066243 0.000048952 33 1 -0.000061732 -0.000019032 -0.000028445 34 1 -0.000072180 -0.000014678 0.000050251 35 1 0.000040548 -0.000143518 -0.000041681 36 1 -0.000049693 0.000059192 0.000028110 37 1 -0.000010943 0.000000409 -0.000073166 38 1 0.000031128 -0.000112105 0.000020044 39 7 0.000126464 0.000162062 -0.000088350 40 1 -0.000052198 0.000010449 -0.000017271 41 1 -0.000032271 0.000045683 0.000057869 42 1 -0.000011368 -0.000032578 0.000041574 43 7 0.000125654 -0.000164344 -0.000206609 44 1 0.000096373 0.000002416 -0.000086536 45 6 0.000005971 0.000214054 0.000034657 46 8 0.000102072 -0.000113009 0.000034417 47 6 -0.000015166 0.000099471 -0.000000632 48 1 0.000075012 0.000060826 0.000039655 49 1 -0.000046293 -0.000050770 -0.000088258 50 1 -0.000057052 -0.000032753 0.000100223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000608945 RMS 0.000122940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000348515 RMS 0.000081681 Search for a local minimum. Step number 13 out of a maximum of 277 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 DE= -3.25D-05 DEPred=-3.03D-05 R= 1.07D+00 SS= 1.41D+00 RLast= 9.59D-02 DXNew= 1.4964D+00 2.8767D-01 Trust test= 1.07D+00 RLast= 9.59D-02 DXMaxT set to 8.90D-01 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00061 0.00222 0.00238 0.00265 0.00320 Eigenvalues --- 0.00332 0.00390 0.00494 0.00673 0.01056 Eigenvalues --- 0.01207 0.01278 0.01366 0.01406 0.01553 Eigenvalues --- 0.01721 0.01809 0.02024 0.02058 0.02555 Eigenvalues --- 0.03088 0.03183 0.03273 0.03432 0.03796 Eigenvalues --- 0.04073 0.04237 0.04469 0.04569 0.04717 Eigenvalues --- 0.04756 0.04841 0.04931 0.05170 0.05275 Eigenvalues --- 0.05306 0.05351 0.05399 0.05495 0.05505 Eigenvalues --- 0.05527 0.05551 0.05596 0.05639 0.05770 Eigenvalues --- 0.05890 0.06319 0.07009 0.07429 0.07748 Eigenvalues --- 0.07994 0.08614 0.08668 0.09276 0.09500 Eigenvalues --- 0.11277 0.12371 0.12443 0.12679 0.13651 Eigenvalues --- 0.15345 0.15373 0.15842 0.15912 0.15972 Eigenvalues --- 0.15996 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16008 0.16033 0.16064 0.16089 Eigenvalues --- 0.16145 0.16459 0.17342 0.17877 0.19171 Eigenvalues --- 0.20148 0.21577 0.21743 0.21961 0.22109 Eigenvalues --- 0.23024 0.24508 0.24715 0.24852 0.25019 Eigenvalues --- 0.25200 0.26557 0.26720 0.27364 0.27709 Eigenvalues --- 0.28087 0.28279 0.28786 0.28974 0.29144 Eigenvalues --- 0.29660 0.30506 0.30714 0.30739 0.31328 Eigenvalues --- 0.31674 0.31756 0.31869 0.31901 0.31964 Eigenvalues --- 0.31984 0.32011 0.32027 0.32048 0.32082 Eigenvalues --- 0.32108 0.32122 0.32141 0.32155 0.32179 Eigenvalues --- 0.32191 0.32203 0.32226 0.32230 0.32260 Eigenvalues --- 0.32320 0.32535 0.33147 0.33797 0.37262 Eigenvalues --- 0.39008 0.39347 0.40398 0.42251 0.44159 Eigenvalues --- 0.44396 0.44640 0.45664 0.47822 0.49724 Eigenvalues --- 0.50978 0.54622 0.99391 1.01588 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-4.31988596D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.10898 0.18026 -0.40402 0.01737 0.09740 Iteration 1 RMS(Cart)= 0.01279908 RMS(Int)= 0.00020844 Iteration 2 RMS(Cart)= 0.00021726 RMS(Int)= 0.00000966 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000966 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92418 0.00033 0.00106 0.00060 0.00167 2.92585 R2 2.91756 -0.00009 -0.00035 -0.00013 -0.00048 2.91709 R3 2.06817 0.00001 0.00019 -0.00007 0.00012 2.06829 R4 2.74405 -0.00018 -0.00023 -0.00042 -0.00065 2.74340 R5 2.91478 0.00011 -0.00024 0.00034 0.00010 2.91488 R6 2.08317 -0.00011 0.00011 -0.00025 -0.00014 2.08303 R7 2.76490 -0.00019 -0.00033 -0.00032 -0.00065 2.76425 R8 2.85781 0.00010 -0.00040 0.00039 -0.00001 2.85779 R9 2.08020 -0.00008 0.00026 -0.00017 0.00009 2.08029 R10 2.07186 -0.00007 0.00019 -0.00011 0.00008 2.07194 R11 2.53689 -0.00012 -0.00011 -0.00005 -0.00016 2.53673 R12 2.82542 -0.00016 0.00113 -0.00046 0.00067 2.82609 R13 2.85435 0.00015 0.00031 0.00027 0.00058 2.85493 R14 2.05420 -0.00011 0.00026 -0.00022 0.00004 2.05424 R15 2.68388 0.00007 -0.00031 0.00027 -0.00004 2.68384 R16 2.08321 -0.00004 0.00013 -0.00010 0.00003 2.08324 R17 2.73376 0.00023 -0.00038 0.00056 0.00018 2.73393 R18 2.92354 -0.00032 -0.00017 -0.00062 -0.00078 2.92276 R19 2.90202 0.00005 0.00011 0.00007 0.00018 2.90220 R20 2.07886 -0.00012 0.00036 -0.00031 0.00005 2.07891 R21 2.89938 0.00004 -0.00015 0.00016 0.00001 2.89939 R22 2.06724 0.00002 0.00020 -0.00009 0.00011 2.06735 R23 2.07670 -0.00006 0.00023 -0.00012 0.00011 2.07681 R24 2.07115 -0.00003 0.00021 -0.00008 0.00013 2.07128 R25 2.07094 -0.00011 0.00017 -0.00022 -0.00005 2.07089 R26 2.07071 -0.00004 0.00019 -0.00009 0.00009 2.07080 R27 2.89625 -0.00004 0.00004 -0.00012 -0.00009 2.89617 R28 2.07554 -0.00008 0.00020 -0.00017 0.00003 2.07557 R29 2.07272 -0.00009 0.00033 -0.00017 0.00016 2.07288 R30 2.07332 -0.00008 0.00024 -0.00017 0.00007 2.07339 R31 2.07014 -0.00005 0.00022 -0.00012 0.00009 2.07023 R32 2.07062 -0.00005 0.00019 -0.00008 0.00011 2.07073 R33 2.29750 0.00035 -0.00029 0.00030 0.00000 2.29750 R34 2.55871 -0.00007 -0.00001 -0.00006 -0.00007 2.55864 R35 2.73135 0.00007 0.00016 0.00015 0.00031 2.73166 R36 2.86679 0.00000 -0.00007 0.00005 -0.00002 2.86677 R37 2.06886 -0.00008 0.00022 -0.00018 0.00004 2.06890 R38 2.06951 -0.00015 0.00022 -0.00027 -0.00005 2.06946 R39 2.06911 -0.00006 0.00017 -0.00009 0.00008 2.06919 R40 2.06901 -0.00008 0.00024 -0.00016 0.00008 2.06909 R41 2.07026 -0.00007 0.00022 -0.00014 0.00008 2.07035 R42 1.92695 -0.00002 -0.00005 0.00001 -0.00004 1.92691 R43 1.92529 0.00006 0.00000 0.00012 0.00012 1.92541 R44 1.91168 -0.00006 -0.00004 -0.00005 -0.00010 1.91158 R45 2.58734 -0.00020 -0.00016 -0.00023 -0.00039 2.58695 R46 2.32157 0.00015 -0.00014 0.00011 -0.00003 2.32154 R47 2.87153 0.00002 -0.00010 -0.00014 -0.00024 2.87129 R48 2.06296 -0.00008 0.00033 0.00001 0.00034 2.06330 R49 2.07231 -0.00004 0.00011 -0.00010 0.00001 2.07232 R50 2.06968 -0.00007 0.00018 -0.00025 -0.00007 2.06961 A1 1.91863 -0.00007 -0.00008 -0.00104 -0.00112 1.91751 A2 1.88141 -0.00004 0.00005 -0.00063 -0.00058 1.88083 A3 1.97616 0.00024 -0.00031 0.00142 0.00111 1.97727 A4 1.90669 0.00009 -0.00041 0.00090 0.00049 1.90718 A5 1.93874 -0.00015 0.00059 -0.00006 0.00053 1.93927 A6 1.83877 -0.00006 0.00015 -0.00058 -0.00043 1.83834 A7 1.90335 -0.00010 0.00036 -0.00091 -0.00055 1.90280 A8 1.88557 0.00005 0.00016 0.00023 0.00039 1.88596 A9 1.92480 0.00003 0.00007 0.00056 0.00063 1.92543 A10 1.87671 -0.00002 -0.00036 0.00001 -0.00035 1.87636 A11 2.00535 0.00012 0.00018 0.00064 0.00082 2.00617 A12 1.86373 -0.00008 -0.00043 -0.00054 -0.00098 1.86275 A13 1.95147 0.00008 -0.00074 0.00032 -0.00041 1.95106 A14 1.90780 -0.00004 0.00027 -0.00018 0.00008 1.90789 A15 1.91580 -0.00003 0.00047 -0.00013 0.00033 1.91613 A16 1.92245 0.00003 -0.00064 0.00036 -0.00028 1.92216 A17 1.91923 -0.00006 0.00054 -0.00034 0.00020 1.91943 A18 1.84404 0.00001 0.00016 -0.00004 0.00011 1.84415 A19 2.13015 -0.00006 0.00061 -0.00026 0.00034 2.13050 A20 2.10439 0.00000 -0.00013 -0.00001 -0.00014 2.10425 A21 2.04864 0.00006 -0.00048 0.00028 -0.00020 2.04843 A22 2.17653 0.00001 0.00009 -0.00023 -0.00015 2.17638 A23 2.07553 0.00010 -0.00050 0.00075 0.00025 2.07578 A24 2.03111 -0.00011 0.00042 -0.00051 -0.00010 2.03101 A25 1.94308 0.00009 -0.00037 -0.00017 -0.00054 1.94255 A26 1.99278 -0.00002 0.00058 0.00118 0.00176 1.99454 A27 1.88370 -0.00005 0.00065 -0.00071 -0.00007 1.88363 A28 1.96235 -0.00004 -0.00098 0.00009 -0.00089 1.96146 A29 1.87531 0.00003 -0.00011 -0.00015 -0.00026 1.87505 A30 1.79513 -0.00001 0.00034 -0.00038 -0.00005 1.79508 A31 2.05727 0.00001 -0.00101 0.00056 -0.00046 2.05681 A32 1.90188 -0.00017 0.00109 -0.00039 0.00069 1.90257 A33 1.86368 0.00005 -0.00139 0.00014 -0.00125 1.86243 A34 1.90564 0.00004 0.00012 -0.00012 -0.00001 1.90563 A35 1.98712 0.00014 0.00010 0.00044 0.00054 1.98766 A36 1.90680 -0.00005 0.00042 -0.00015 0.00028 1.90708 A37 1.89717 -0.00002 -0.00037 0.00007 -0.00030 1.89687 A38 2.00020 -0.00005 0.00055 -0.00010 0.00045 2.00065 A39 1.87140 -0.00004 0.00064 -0.00068 -0.00004 1.87136 A40 1.90618 -0.00001 -0.00035 -0.00013 -0.00048 1.90569 A41 1.90302 0.00005 -0.00044 0.00045 0.00000 1.90303 A42 1.92116 0.00008 -0.00041 0.00083 0.00042 1.92157 A43 1.85582 -0.00003 0.00000 -0.00043 -0.00043 1.85539 A44 1.92994 0.00006 -0.00061 0.00057 -0.00004 1.92990 A45 1.95927 0.00006 0.00050 -0.00002 0.00047 1.95974 A46 1.93376 -0.00013 0.00064 -0.00074 -0.00010 1.93365 A47 1.87790 -0.00008 0.00031 -0.00049 -0.00018 1.87773 A48 1.86955 0.00006 -0.00090 0.00069 -0.00021 1.86934 A49 1.89015 0.00002 -0.00001 0.00003 0.00002 1.89017 A50 2.00522 0.00034 -0.00010 0.00131 0.00121 2.00643 A51 1.88010 -0.00016 0.00024 -0.00090 -0.00065 1.87944 A52 1.88892 -0.00010 -0.00052 -0.00010 -0.00061 1.88830 A53 1.92014 -0.00007 0.00012 -0.00015 -0.00003 1.92011 A54 1.90708 -0.00010 0.00028 -0.00019 0.00009 1.90717 A55 1.85637 0.00006 -0.00003 -0.00007 -0.00011 1.85626 A56 1.94509 0.00004 -0.00006 0.00026 0.00020 1.94529 A57 1.95503 0.00006 -0.00017 0.00028 0.00011 1.95514 A58 1.92817 -0.00007 0.00033 -0.00049 -0.00016 1.92801 A59 1.88091 -0.00003 0.00011 -0.00002 0.00009 1.88100 A60 1.87591 0.00000 -0.00007 -0.00001 -0.00008 1.87583 A61 1.87535 0.00000 -0.00015 -0.00002 -0.00017 1.87518 A62 2.18772 -0.00006 -0.00028 -0.00030 -0.00058 2.18714 A63 1.94760 -0.00011 -0.00004 -0.00005 -0.00009 1.94751 A64 2.14782 0.00017 0.00032 0.00036 0.00069 2.14851 A65 2.02094 -0.00005 0.00015 -0.00019 -0.00005 2.02090 A66 1.87694 0.00000 -0.00025 0.00006 -0.00019 1.87675 A67 1.89792 -0.00002 -0.00022 -0.00010 -0.00032 1.89760 A68 1.89692 0.00003 -0.00005 0.00022 0.00017 1.89708 A69 1.95776 0.00002 -0.00011 0.00010 -0.00001 1.95775 A70 1.95738 -0.00002 0.00019 -0.00014 0.00006 1.95743 A71 1.87557 0.00000 0.00042 -0.00013 0.00029 1.87586 A72 1.93759 -0.00004 0.00000 -0.00023 -0.00023 1.93735 A73 1.93631 0.00006 0.00004 0.00032 0.00036 1.93667 A74 1.91633 0.00001 0.00010 0.00001 0.00011 1.91645 A75 1.89147 -0.00001 0.00001 -0.00007 -0.00006 1.89140 A76 1.89029 0.00000 -0.00005 -0.00009 -0.00014 1.89015 A77 1.89057 -0.00002 -0.00012 0.00006 -0.00005 1.89051 A78 1.92136 0.00006 -0.00007 0.00033 0.00026 1.92162 A79 1.91675 -0.00001 -0.00029 0.00026 -0.00003 1.91672 A80 1.87476 0.00002 -0.00002 0.00014 0.00012 1.87488 A81 2.05382 -0.00001 0.00075 -0.00100 -0.00016 2.05366 A82 2.11783 -0.00007 -0.00020 -0.00110 -0.00122 2.11661 A83 2.05693 0.00008 0.00045 -0.00073 -0.00019 2.05673 A84 2.14114 -0.00004 0.00031 -0.00003 0.00028 2.14142 A85 2.00958 0.00002 0.00059 0.00039 0.00098 2.01056 A86 2.13246 0.00002 -0.00089 -0.00037 -0.00126 2.13120 A87 1.90160 -0.00013 0.00043 -0.00068 -0.00025 1.90135 A88 1.89962 0.00013 -0.00118 -0.00084 -0.00202 1.89759 A89 1.96890 0.00009 0.00136 0.00198 0.00335 1.97225 A90 1.88843 -0.00003 -0.00072 -0.00107 -0.00178 1.88665 A91 1.91220 0.00002 -0.00068 0.00040 -0.00028 1.91192 A92 1.89144 -0.00008 0.00068 0.00008 0.00077 1.89221 D1 -1.12032 0.00001 -0.00025 -0.00217 -0.00242 -1.12275 D2 0.91449 -0.00004 -0.00040 -0.00252 -0.00292 0.91157 D3 2.94544 -0.00009 -0.00079 -0.00273 -0.00352 2.94192 D4 0.95639 0.00005 -0.00077 -0.00204 -0.00281 0.95359 D5 2.99121 0.00001 -0.00092 -0.00239 -0.00331 2.98790 D6 -1.26102 -0.00005 -0.00131 -0.00260 -0.00391 -1.26493 D7 2.98319 0.00008 -0.00073 -0.00234 -0.00307 2.98012 D8 -1.26518 0.00004 -0.00088 -0.00270 -0.00358 -1.26876 D9 0.76577 -0.00002 -0.00127 -0.00290 -0.00418 0.76160 D10 0.78565 0.00002 -0.00011 0.00281 0.00270 0.78835 D11 3.03081 0.00002 -0.00130 0.00380 0.00250 3.03331 D12 -1.26838 -0.00004 -0.00016 0.00352 0.00336 -1.26501 D13 -1.27550 0.00006 0.00013 0.00364 0.00377 -1.27173 D14 0.96966 0.00005 -0.00106 0.00463 0.00357 0.97323 D15 2.95366 0.00000 0.00008 0.00436 0.00443 2.95809 D16 2.98668 0.00017 -0.00014 0.00385 0.00370 2.99038 D17 -1.05135 0.00016 -0.00133 0.00483 0.00350 -1.04785 D18 0.93265 0.00011 -0.00020 0.00456 0.00436 0.93702 D19 1.23679 0.00001 0.00389 -0.00526 -0.00137 1.23543 D20 -1.54827 -0.00002 -0.00025 0.00382 0.00357 -1.54470 D21 -0.93196 0.00004 0.00378 -0.00492 -0.00115 -0.93310 D22 2.56616 0.00001 -0.00037 0.00416 0.00379 2.56995 D23 -2.99452 0.00005 0.00388 -0.00562 -0.00175 -2.99627 D24 0.50360 0.00002 -0.00026 0.00345 0.00319 0.50679 D25 0.86038 0.00004 0.00022 0.00008 0.00030 0.86068 D26 -1.27296 -0.00003 0.00134 -0.00046 0.00088 -1.27208 D27 2.99520 -0.00001 0.00074 -0.00023 0.00051 2.99571 D28 -1.18008 0.00005 0.00004 0.00028 0.00032 -1.17975 D29 2.96977 -0.00002 0.00116 -0.00026 0.00090 2.97067 D30 0.95475 0.00000 0.00056 -0.00003 0.00053 0.95528 D31 3.03116 0.00009 0.00073 0.00057 0.00130 3.03246 D32 0.89782 0.00002 0.00185 0.00003 0.00188 0.89970 D33 -1.11720 0.00004 0.00125 0.00026 0.00151 -1.11569 D34 0.94069 -0.00004 0.01283 0.00211 0.01494 0.95563 D35 3.00142 0.00001 0.01259 0.00264 0.01523 3.01664 D36 -1.21875 -0.00002 0.01216 0.00239 0.01455 -1.20420 D37 0.84197 0.00003 0.01192 0.00292 0.01484 0.85681 D38 2.98523 -0.00001 0.01280 0.00238 0.01518 3.00041 D39 -1.23723 0.00004 0.01256 0.00291 0.01547 -1.22176 D40 -0.31126 -0.00002 -0.00077 0.00183 0.00106 -0.31020 D41 2.82584 -0.00001 -0.00158 0.00240 0.00082 2.82667 D42 1.81367 0.00001 -0.00138 0.00207 0.00069 1.81436 D43 -1.33241 0.00002 -0.00219 0.00264 0.00045 -1.33196 D44 -2.44412 0.00001 -0.00125 0.00202 0.00078 -2.44334 D45 0.69298 0.00002 -0.00205 0.00259 0.00054 0.69352 D46 -0.01409 -0.00008 0.00102 -0.00165 -0.00062 -0.01471 D47 3.12119 -0.00004 0.00098 -0.00058 0.00040 3.12159 D48 3.13186 -0.00008 0.00181 -0.00220 -0.00039 3.13147 D49 -0.01605 -0.00005 0.00176 -0.00113 0.00063 -0.01542 D50 -3.12110 0.00010 0.00054 -0.00024 0.00030 -3.12080 D51 0.03022 -0.00015 -0.00114 -0.00122 -0.00236 0.02786 D52 0.01621 0.00010 -0.00024 0.00031 0.00007 0.01628 D53 -3.11566 -0.00015 -0.00191 -0.00068 -0.00259 -3.11824 D54 -0.23123 0.00002 -0.00069 -0.00093 -0.00162 -0.23285 D55 -2.49253 0.00002 -0.00034 -0.00248 -0.00282 -2.49535 D56 1.82787 0.00003 -0.00018 -0.00198 -0.00216 1.82570 D57 2.91653 -0.00002 -0.00064 -0.00198 -0.00262 2.91391 D58 0.65523 -0.00002 -0.00029 -0.00353 -0.00382 0.65141 D59 -1.30756 0.00000 -0.00013 -0.00303 -0.00316 -1.31072 D60 -1.15561 0.00007 0.00016 0.00519 0.00535 -1.15026 D61 1.07977 0.00014 -0.00072 0.00606 0.00534 1.08511 D62 3.09165 0.00015 -0.00110 0.00571 0.00461 3.09626 D63 2.03409 -0.00016 -0.00828 -0.00038 -0.00865 2.02544 D64 -2.09557 -0.00006 -0.00835 0.00000 -0.00835 -2.10393 D65 -0.04736 -0.00003 -0.00950 0.00010 -0.00940 -0.05676 D66 -2.46184 0.00004 -0.00633 -0.00304 -0.00937 -2.47121 D67 -0.34711 0.00005 -0.00608 -0.00303 -0.00911 -0.35621 D68 1.65691 -0.00001 -0.00592 -0.00396 -0.00987 1.64704 D69 1.74328 0.00001 -0.00540 -0.00322 -0.00862 1.73466 D70 -2.42518 0.00001 -0.00514 -0.00321 -0.00835 -2.43353 D71 -0.42116 -0.00005 -0.00498 -0.00414 -0.00912 -0.43028 D72 -0.38111 -0.00003 -0.00530 -0.00351 -0.00881 -0.38991 D73 1.73362 -0.00003 -0.00505 -0.00349 -0.00854 1.72508 D74 -2.54554 -0.00009 -0.00489 -0.00442 -0.00931 -2.55485 D75 3.13217 0.00006 0.00092 0.00076 0.00168 3.13385 D76 -1.00454 0.00009 0.00119 0.00077 0.00196 -1.00258 D77 0.99595 0.00003 0.00102 0.00018 0.00120 0.99715 D78 -1.05133 -0.00003 0.00139 0.00063 0.00202 -1.04931 D79 1.09514 -0.00001 0.00166 0.00064 0.00230 1.09744 D80 3.09563 -0.00007 0.00149 0.00005 0.00154 3.09717 D81 1.07838 -0.00001 0.00174 0.00079 0.00252 1.08090 D82 -3.05833 0.00002 0.00200 0.00080 0.00280 -3.05553 D83 -1.05784 -0.00004 0.00183 0.00021 0.00204 -1.05580 D84 -3.08582 0.00001 -0.00032 0.00253 0.00221 -3.08362 D85 -0.98847 0.00000 -0.00001 0.00228 0.00227 -0.98620 D86 1.12719 -0.00003 0.00078 0.00178 0.00256 1.12975 D87 1.10009 0.00005 -0.00119 0.00314 0.00195 1.10205 D88 -3.08574 0.00004 -0.00087 0.00289 0.00202 -3.08372 D89 -0.97008 0.00002 -0.00009 0.00239 0.00230 -0.96778 D90 -0.92938 0.00002 -0.00070 0.00293 0.00223 -0.92715 D91 1.16797 0.00000 -0.00039 0.00268 0.00230 1.17027 D92 -2.99955 -0.00002 0.00040 0.00218 0.00258 -2.99697 D93 -1.00672 -0.00003 0.00033 -0.00053 -0.00020 -1.00693 D94 1.10215 0.00000 0.00031 -0.00018 0.00013 1.10228 D95 -3.09097 -0.00002 0.00024 -0.00037 -0.00013 -3.09110 D96 -3.13160 -0.00002 -0.00001 -0.00017 -0.00018 -3.13178 D97 -1.02272 0.00001 -0.00003 0.00018 0.00015 -1.02257 D98 1.06734 0.00000 -0.00010 -0.00001 -0.00011 1.06723 D99 1.11968 0.00001 -0.00020 0.00011 -0.00009 1.11959 D100 -3.05463 0.00003 -0.00022 0.00046 0.00024 -3.05439 D101 -0.96457 0.00002 -0.00029 0.00028 -0.00001 -0.96458 D102 3.13042 0.00010 0.00195 -0.00060 0.00135 3.13178 D103 -0.00170 -0.00014 0.00033 -0.00155 -0.00122 -0.00293 D104 -3.12241 -0.00008 -0.00406 -0.00113 -0.00519 -3.12760 D105 -0.99867 -0.00007 -0.00446 -0.00104 -0.00550 -1.00417 D106 1.03807 -0.00007 -0.00411 -0.00113 -0.00524 1.03283 D107 -1.05273 -0.00002 0.00182 -0.00139 0.00043 -1.05231 D108 1.05159 -0.00003 0.00186 -0.00142 0.00044 1.05203 D109 3.14079 -0.00001 0.00181 -0.00114 0.00067 3.14146 D110 -3.13873 0.00000 0.00231 -0.00136 0.00095 -3.13778 D111 -1.03440 -0.00001 0.00235 -0.00139 0.00096 -1.03344 D112 1.05479 0.00001 0.00230 -0.00110 0.00120 1.05599 D113 1.03180 0.00000 0.00171 -0.00117 0.00054 1.03234 D114 3.13612 0.00000 0.00175 -0.00120 0.00055 3.13667 D115 -1.05787 0.00002 0.00170 -0.00091 0.00079 -1.05708 D116 -0.18518 -0.00004 0.00120 -0.00530 -0.00411 -0.18929 D117 2.95164 -0.00002 0.00203 -0.00572 -0.00370 2.94794 D118 -2.96964 -0.00005 -0.00302 0.00384 0.00083 -2.96881 D119 0.16718 -0.00003 -0.00219 0.00342 0.00124 0.16843 D120 2.65242 -0.00005 -0.01388 -0.03239 -0.04627 2.60615 D121 -1.57508 -0.00008 -0.01516 -0.03454 -0.04970 -1.62478 D122 0.52483 -0.00005 -0.01424 -0.03374 -0.04798 0.47685 D123 -0.49392 -0.00002 -0.01305 -0.03281 -0.04586 -0.53978 D124 1.56176 -0.00006 -0.01433 -0.03495 -0.04928 1.51248 D125 -2.62151 -0.00002 -0.01341 -0.03415 -0.04756 -2.66907 Item Value Threshold Converged? Maximum Force 0.000349 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.103646 0.001800 NO RMS Displacement 0.012809 0.001200 NO Predicted change in Energy=-1.652126D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.097465 0.094973 -0.006808 2 6 0 -0.001023 0.225884 1.532792 3 6 0 1.419486 0.185918 2.132653 4 6 0 2.354713 1.140620 1.424924 5 6 0 2.076180 1.643034 0.211673 6 6 0 0.838448 1.316761 -0.590804 7 8 0 1.104440 1.227774 -1.983061 8 6 0 2.024458 0.205180 -2.431289 9 6 0 1.264416 -0.796675 -3.331717 10 6 0 1.677095 -2.262840 -3.147029 11 1 0 1.142077 -2.905763 -3.855393 12 1 0 2.750445 -2.415713 -3.306645 13 1 0 1.425615 -2.613785 -2.139845 14 1 0 0.199481 -0.694236 -3.103140 15 1 0 1.384234 -0.500203 -4.383166 16 6 0 3.177378 0.929262 -3.141985 17 6 0 4.277594 0.012855 -3.688373 18 1 0 4.719601 -0.601386 -2.893915 19 1 0 3.901393 -0.663434 -4.463789 20 1 0 5.084474 0.606003 -4.133183 21 1 0 2.745126 1.525032 -3.957201 22 1 0 3.618825 1.644511 -2.437162 23 1 0 2.428016 -0.326501 -1.556814 24 1 0 0.163646 2.186032 -0.525175 25 1 0 2.775983 2.340157 -0.242188 26 6 0 3.636398 1.566016 2.067460 27 8 0 4.439386 2.342484 1.587413 28 8 0 3.812821 0.969227 3.269943 29 6 0 5.033277 1.307419 3.966845 30 6 0 5.047764 0.527307 5.267842 31 1 0 4.186843 0.788823 5.891849 32 1 0 5.021861 -0.550792 5.078445 33 1 0 5.960934 0.756662 5.828030 34 1 0 5.884861 1.057526 3.325770 35 1 0 5.053751 2.389509 4.133957 36 1 0 1.810836 -0.841320 2.073705 37 1 0 1.377825 0.425905 3.201677 38 1 0 -0.431308 1.213831 1.764876 39 7 0 -0.925600 -0.772603 2.069357 40 1 0 -0.647056 -1.705981 1.767767 41 1 0 -0.895471 -0.759378 3.087709 42 1 0 0.666839 -0.812971 -0.228989 43 7 0 -1.190229 -0.092399 -0.650469 44 1 0 -1.823520 0.696096 -0.672410 45 6 0 -1.718639 -1.342092 -0.832370 46 8 0 -1.070850 -2.369642 -0.648714 47 6 0 -3.172136 -1.371801 -1.274071 48 1 0 -3.337251 -2.257966 -1.890182 49 1 0 -3.808753 -1.451784 -0.384744 50 1 0 -3.468185 -0.477187 -1.832161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548291 0.000000 3 C 2.516606 1.542490 0.000000 4 C 2.870262 2.529400 1.512279 0.000000 5 C 2.521813 2.840500 2.498920 1.342377 0.000000 6 C 1.543655 2.530688 3.005600 2.528486 1.510762 7 O 2.490545 3.819300 4.257208 3.631134 2.435893 8 C 3.098960 4.451622 4.603904 3.981770 3.009210 9 C 3.634808 5.129367 5.554177 5.250475 4.377985 10 C 4.232671 5.559726 5.825618 5.739814 5.166818 11 H 4.990715 6.336121 6.744787 6.762059 6.172935 12 H 4.922476 6.161879 6.174618 5.932272 5.413559 13 H 3.694753 4.856674 5.108094 5.259882 4.906463 14 H 3.196956 4.730612 5.447625 5.339952 4.469096 15 H 4.600274 6.119207 6.551939 6.112940 5.117108 16 C 4.473392 5.696535 5.609327 4.645223 3.601268 17 C 5.570830 6.753703 6.487148 5.578094 4.765928 18 H 5.494037 6.524140 6.064404 5.222992 4.655081 19 H 5.908446 7.209627 7.098895 6.350100 5.523689 20 H 6.492949 7.622994 7.271129 6.215301 5.385448 21 H 4.965963 6.274484 6.374706 5.409941 4.223852 22 H 4.550567 5.556647 5.277101 4.094825 3.065303 23 H 2.830482 3.968756 3.859000 3.323940 2.670282 24 H 2.155368 2.846844 3.555508 3.113927 2.120277 25 H 3.502958 3.915669 3.481480 2.096573 1.087058 26 C 4.357821 3.913138 2.612206 1.495504 2.425729 27 O 5.142482 4.919371 3.750715 2.411792 2.822523 28 O 5.030437 4.256249 2.763160 2.357871 3.580916 29 C 6.451527 5.695482 4.204939 3.696471 4.791491 30 C 7.246676 6.287424 4.807323 4.732515 5.969925 31 H 7.211005 6.070955 4.706730 4.840855 6.119556 32 H 7.108199 6.197115 4.711426 4.829366 6.097162 33 H 8.298400 7.367206 5.882713 5.704350 6.886250 34 H 6.747336 6.208866 4.703488 4.010245 4.954440 35 H 6.853876 6.082604 4.697757 4.022859 4.980710 36 H 2.853213 2.171254 1.100840 2.155181 3.116021 37 H 3.470334 2.174030 1.096422 2.149879 3.302912 38 H 2.161089 1.102292 2.148791 2.807640 2.980629 39 N 2.471803 1.462779 2.534205 3.851775 4.277496 40 H 2.635691 2.050531 2.825423 4.151059 4.588392 41 H 3.360338 2.046594 2.676703 4.115646 4.782664 42 H 1.094493 2.151542 2.672379 3.066083 2.865726 43 N 1.451744 2.506421 3.825420 4.288846 3.797952 44 H 2.120037 2.899226 4.318072 4.696173 4.109252 45 C 2.458646 3.317038 4.579738 5.277445 4.939803 46 O 2.802023 3.555314 4.524231 5.325072 5.171618 47 C 3.801010 4.526261 5.925813 6.644012 6.232294 48 H 4.569540 5.386714 6.691959 7.412069 6.995772 49 H 4.218273 4.581520 6.029414 6.927031 6.675780 50 H 4.046373 4.882461 6.328411 6.865278 6.277943 6 7 8 9 10 6 C 0.000000 7 O 1.420229 0.000000 8 C 2.455528 1.446734 0.000000 9 C 3.487215 2.437799 1.546657 0.000000 10 C 4.477853 3.723862 2.593081 1.534293 0.000000 11 H 5.345974 4.537971 3.533360 2.176570 1.096072 12 H 4.996287 4.211437 2.856989 2.197770 1.095868 13 H 4.265382 3.858149 2.896570 2.179090 1.095821 14 H 3.280888 2.401594 2.142632 1.093996 2.155409 15 H 4.240430 2.970639 2.171929 1.098998 2.172715 16 C 3.482711 2.393593 1.535776 2.583463 3.527094 17 C 4.808621 3.801713 2.587252 3.140347 3.497775 18 H 4.903770 4.152695 2.851030 3.488282 3.475822 19 H 5.320040 4.189705 2.899730 2.872802 3.039648 20 H 5.575156 4.566213 3.524316 4.147614 4.562126 21 H 3.874459 2.584075 2.142378 2.823837 4.018090 22 H 3.353648 2.588823 2.147955 3.507543 4.420590 23 H 2.481977 2.085500 1.100113 2.173777 2.615736 24 H 1.102405 1.982116 3.319588 4.240863 5.381181 25 H 2.218765 2.657460 3.148823 4.655078 5.552769 26 C 3.867431 4.788730 4.968800 6.352931 6.759431 27 O 4.331684 5.011259 5.152660 6.643236 7.159204 28 O 4.886005 5.915761 6.023791 7.293470 7.495673 29 C 6.194259 7.130462 7.155700 8.479419 8.638166 30 C 7.257087 8.283480 8.277727 9.487838 9.484534 31 H 7.315412 8.468062 8.619233 9.804517 9.864725 32 H 7.288970 8.268878 8.121085 9.214645 9.043063 33 H 8.231343 9.209811 9.166042 10.410144 10.393284 34 H 6.393202 7.145984 6.983762 8.313165 8.404002 35 H 6.422067 7.373235 7.553170 8.958076 9.276795 36 H 3.564051 4.608416 4.629878 5.433153 5.412455 37 H 3.932869 5.253498 5.674254 6.647767 6.901086 38 H 2.678078 4.050401 4.965477 5.735231 6.376474 39 N 3.814939 4.954257 5.469434 5.828237 6.017102 40 H 4.111757 5.073792 5.331190 5.521349 5.465070 41 H 4.565992 5.801821 6.317886 6.773148 6.910170 42 H 2.167053 2.726336 2.780267 3.159792 3.411407 43 N 2.470793 2.963809 3.687015 3.702752 4.377805 44 H 2.734585 3.251682 4.259294 4.340003 5.208968 45 C 3.696829 3.987240 4.354465 3.929737 4.211465 46 O 4.151908 4.410644 4.403205 3.889241 3.715399 47 C 4.876475 5.054658 5.552532 4.924193 5.274180 48 H 5.648320 5.646914 5.925184 5.038724 5.169464 49 H 5.413296 5.820147 6.400017 5.903462 6.195366 50 H 4.827660 4.882475 5.567199 4.974762 5.602798 11 12 13 14 15 11 H 0.000000 12 H 1.768649 0.000000 13 H 1.763164 1.776465 0.000000 14 H 2.518972 3.084203 2.473057 0.000000 15 H 2.474652 2.587393 3.082439 1.754923 0.000000 16 C 4.399866 3.376128 4.077516 3.391921 2.607540 17 C 4.286920 2.894104 4.175040 4.180129 3.019518 18 H 4.362714 2.709189 3.933029 4.525912 3.654146 19 H 3.607217 2.394608 3.915873 3.944169 2.523734 20 H 5.286980 3.906613 5.265708 5.158950 3.870137 21 H 4.712969 3.994086 4.708896 3.483516 2.476903 22 H 5.371280 4.242110 4.799130 4.195852 3.657885 23 H 3.686420 2.744207 2.564449 2.737283 3.017932 24 H 6.162309 5.966922 5.219001 3.865635 4.856932 25 H 6.576062 5.657725 5.474134 4.902138 5.210788 26 C 7.829345 6.746858 6.329275 6.607288 7.138073 27 O 8.248665 7.031697 6.894916 7.014253 7.284410 28 O 8.539253 7.472481 6.913938 7.512624 8.162557 29 C 9.699472 8.483908 8.104489 8.795277 9.290086 30 C 10.501132 9.352052 8.823845 9.750454 10.373966 31 H 10.859525 9.846044 9.149329 9.950294 10.728100 32 H 10.020582 8.885212 8.324220 9.498119 10.136911 33 H 11.419432 10.188891 9.768115 10.726847 11.260302 34 H 9.474743 8.116457 7.952128 8.759172 9.061448 35 H 10.352334 9.151937 8.806641 9.243863 9.713762 36 H 6.313744 5.684166 4.587378 5.423820 6.479933 37 H 7.807549 7.233059 6.146044 6.511062 7.641175 38 H 7.143810 7.001247 5.774570 5.266516 6.635700 39 N 6.627844 6.716734 5.160964 5.294023 6.858906 40 H 6.021661 6.147877 4.515474 5.046384 6.588931 41 H 7.547531 7.544793 6.012785 6.287271 7.815254 42 H 4.213838 4.047488 2.733138 2.914321 4.227253 43 N 4.860679 5.289798 3.926610 2.882550 4.552712 44 H 5.647967 6.127291 4.864726 3.454563 5.048814 45 C 4.446059 5.219905 3.634973 3.042253 4.790068 46 O 3.932844 4.654999 2.918119 3.231862 4.844417 47 C 5.256301 6.348076 4.840600 3.895176 5.584502 48 H 4.934174 6.252303 4.782660 4.052776 5.621132 49 H 6.218535 7.244980 5.641741 4.901989 6.622688 50 H 5.589809 6.678573 5.348738 3.887708 5.482165 16 17 18 19 20 16 C 0.000000 17 C 1.532585 0.000000 18 H 2.186978 1.097190 0.000000 19 H 2.192725 1.095519 1.771389 0.000000 20 H 2.173473 1.095782 1.768249 1.766479 0.000000 21 H 1.098346 2.169656 3.090435 2.526454 2.519551 22 H 1.096918 2.159122 2.542515 3.084423 2.470448 23 H 2.156675 2.842471 2.667351 3.276410 3.816282 24 H 4.184465 5.626108 5.842718 6.132119 6.303076 25 H 3.249703 4.421241 4.411574 5.301889 4.845232 26 C 5.268251 5.996088 5.521432 6.906366 6.439451 27 O 5.094807 5.769512 5.369095 6.778054 6.013046 28 O 6.443462 7.039093 6.425124 7.904685 7.520327 29 C 7.356822 7.800598 7.128250 8.731610 8.130502 30 C 8.624679 9.003978 8.245963 9.871001 9.401426 31 H 9.091143 9.612025 8.911013 10.460868 10.066798 32 H 8.553838 8.816390 7.978248 9.608453 9.284190 33 H 9.393569 9.692720 8.913895 10.591502 10.000832 34 H 7.012757 7.271372 6.541735 8.220284 7.515349 35 H 7.654569 8.212172 7.645135 9.196175 8.457390 36 H 5.675017 6.325824 5.761573 6.865923 7.164978 37 H 6.613154 7.486793 7.027022 8.143367 8.220210 38 H 6.097612 7.304384 7.178524 7.816181 8.098173 39 N 6.847544 7.800104 7.518755 8.123655 8.746031 40 H 6.758436 7.548247 7.193915 7.785087 8.544994 41 H 7.632082 8.559920 8.205719 8.946744 9.474454 42 H 4.221816 5.068222 4.855047 5.330875 6.063969 43 N 5.131026 6.255958 6.341782 6.386869 7.210337 44 H 5.582307 6.840061 7.030717 6.999822 7.726930 45 C 5.870635 6.778454 6.800703 6.725515 7.808508 46 O 5.928458 6.597095 6.457320 6.495317 7.673592 47 C 7.007163 7.952648 8.093019 7.791720 8.958675 48 H 7.359744 8.147145 8.286411 7.846271 9.173812 49 H 7.878945 8.857095 8.930394 8.758222 9.867865 50 H 6.917893 7.980147 8.257275 7.827569 8.922779 21 22 23 24 25 21 H 0.000000 22 H 1.757312 0.000000 23 H 3.048047 2.465345 0.000000 24 H 4.345085 3.985875 3.536166 0.000000 25 H 3.803513 2.451983 2.993391 2.632136 0.000000 26 C 6.090369 4.505341 4.263470 4.377919 2.583424 27 O 5.855040 4.166256 4.588600 4.771735 2.472721 28 O 7.326699 5.750191 5.185961 5.403704 3.910185 29 C 8.250667 6.567010 6.322017 6.683077 4.886500 30 C 9.560284 7.915624 7.359892 7.756611 6.229594 31 H 9.981199 8.392096 7.734339 7.701720 6.482558 32 H 9.546490 7.954383 7.127763 7.905252 6.458381 33 H 10.328726 8.636385 8.257765 8.718650 7.035546 34 H 7.944695 6.220198 6.140435 6.988247 4.903120 35 H 8.458364 6.767100 6.830526 6.757369 4.933691 36 H 6.545560 5.458580 3.718417 4.316512 4.051749 37 H 7.370694 6.188989 4.930746 4.296708 4.180839 38 H 6.552003 5.852024 4.645641 2.558022 3.947611 39 N 7.421103 6.841268 4.959321 4.083084 5.360432 40 H 7.397405 6.863305 4.734118 4.589399 5.668188 41 H 8.252468 7.528728 5.727525 4.780177 5.845931 42 H 4.866735 4.430515 2.258654 3.055315 3.793532 43 N 5.388652 5.416283 3.737373 2.653285 4.670638 44 H 5.687663 5.799393 4.461326 2.488055 4.903413 45 C 6.157124 6.323264 4.330242 4.010614 5.840283 46 O 6.377794 6.426898 4.152245 4.721590 6.094719 47 C 7.113707 7.521175 5.703885 4.934214 7.086857 48 H 7.455130 7.994717 6.089334 5.819678 7.824977 49 H 8.035995 8.304720 6.444943 5.388263 7.599861 50 H 6.865123 7.422488 5.904549 4.689472 7.032431 26 27 28 29 30 26 C 0.000000 27 O 1.215787 0.000000 28 O 1.353975 2.260383 0.000000 29 C 2.371879 2.661910 1.445531 0.000000 30 C 3.648741 4.148560 2.389974 1.517029 0.000000 31 H 3.941188 4.583210 2.654586 2.165879 1.094971 32 H 3.932736 4.571392 2.653848 2.165348 1.094915 33 H 4.494486 4.776272 3.347145 2.151253 1.095580 34 H 2.626308 2.600462 2.074672 1.094814 2.180254 35 H 2.637696 2.620028 2.074520 1.095110 2.180259 36 H 3.021255 4.157206 2.952458 4.311054 4.749037 37 H 2.772625 3.956296 2.495809 3.837301 4.212810 38 H 4.094121 5.002900 4.509733 5.892294 6.539291 39 N 5.126497 6.222468 5.189221 6.590537 6.899359 40 H 5.398496 6.503421 5.413296 6.795786 7.047629 41 H 5.194824 6.350837 5.018894 6.339920 6.459921 42 H 4.444271 5.242931 5.031497 6.416141 7.155697 43 N 5.782197 6.529114 6.444159 7.874713 8.621078 44 H 6.170442 6.858672 6.883683 8.301330 9.084582 45 C 6.748521 7.573158 7.264173 8.697169 9.300078 46 O 6.710082 7.587298 7.096067 8.490261 8.990850 47 C 8.133434 8.939758 8.655525 10.098230 10.675673 48 H 8.883555 9.681626 9.389632 10.820466 11.371171 49 H 8.399446 9.290730 8.792407 10.233818 10.691418 50 H 8.358039 9.064971 9.007587 10.444527 11.132854 31 32 33 34 35 31 H 0.000000 32 H 1.775796 0.000000 33 H 1.775531 1.775718 0.000000 34 H 3.088726 2.530479 2.521430 0.000000 35 H 2.530595 3.088438 2.521716 1.765812 0.000000 36 H 4.783408 4.407215 5.819950 4.665936 5.019900 37 H 3.906317 4.213691 5.292638 4.552770 4.270518 38 H 6.208048 6.620475 7.588082 6.508058 6.089388 39 N 6.571649 6.669041 7.993162 7.163123 7.072070 40 H 6.826322 6.665708 8.137314 7.261561 7.407503 41 H 6.007499 6.246708 7.537774 7.023583 6.812002 42 H 7.240223 6.870503 8.196260 6.585045 6.966792 43 N 8.514187 8.462898 9.686640 8.196932 8.248508 44 H 8.900705 9.026976 10.141850 8.691099 8.559537 45 C 9.199491 8.999902 10.379862 8.992302 9.189914 46 O 8.966504 8.557435 10.058230 8.713433 9.112311 47 C 10.496346 10.400486 11.763638 10.444585 10.538475 48 H 11.245217 11.015941 12.454519 11.101621 11.326880 49 H 10.408914 10.422953 11.786542 10.678515 10.663872 50 H 10.948176 10.947272 12.211028 10.790693 10.790547 36 37 38 39 40 36 H 0.000000 37 H 1.750908 0.000000 38 H 3.057161 2.440940 0.000000 39 N 2.737303 2.832727 2.069530 0.000000 40 H 2.623446 3.271266 2.927774 1.019675 0.000000 41 H 2.891197 2.566274 2.420514 1.018883 1.643172 42 H 2.571368 3.716152 3.047844 2.796406 2.551631 43 N 4.121699 4.658602 2.848875 2.816054 2.957457 44 H 4.807634 5.032908 2.854236 3.237379 3.620568 45 C 4.599265 5.383998 3.864666 3.061576 2.835739 46 O 4.248700 5.351318 4.367575 3.155874 2.541541 47 C 6.026527 6.630703 4.840747 4.072404 3.967429 48 H 6.649969 7.440574 5.818705 4.868297 4.574104 49 H 6.164124 6.579417 4.809729 3.846617 3.833308 50 H 6.576963 7.045489 5.002083 4.666246 4.735841 41 42 43 44 45 41 H 0.000000 42 H 3.666629 0.000000 43 N 3.808637 2.036067 0.000000 44 H 4.137411 2.945470 1.011565 0.000000 45 C 4.047737 2.516852 1.368955 2.047144 0.000000 46 O 4.072415 2.370434 2.280371 3.156870 1.228504 47 C 4.958164 4.017738 2.440022 2.541055 1.519420 48 H 5.743470 4.569498 3.291850 3.535652 2.139555 49 H 4.585255 4.523634 2.962298 2.938927 2.140321 50 H 5.559101 4.447621 2.594907 2.329493 2.192841 46 47 48 49 50 46 O 0.000000 47 C 2.408768 0.000000 48 H 2.586559 1.091853 0.000000 49 H 2.899699 1.096622 1.771606 0.000000 50 H 3.275538 1.095191 1.786529 1.777875 0.000000 Stoichiometry C16H28N2O4 Framework group C1[X(C16H28N2O4)] Deg. of freedom 144 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977372 -1.023518 -0.431962 2 6 0 -0.130083 -2.105510 -0.438514 3 6 0 -1.430069 -1.497782 0.127152 4 6 0 -1.763264 -0.176109 -0.527942 5 6 0 -0.848838 0.532301 -1.209087 6 6 0 0.594591 0.124680 -1.390081 7 8 0 1.478929 1.235372 -1.353193 8 6 0 1.541882 2.008810 -0.132181 9 6 0 2.961329 1.885595 0.469596 10 6 0 3.000641 1.788248 2.000293 11 1 0 4.036325 1.763064 2.358200 12 1 0 2.503862 2.637110 2.483582 13 1 0 2.518370 0.866204 2.343912 14 1 0 3.417069 0.987134 0.043103 15 1 0 3.572758 2.733013 0.129252 16 6 0 1.144627 3.446243 -0.499038 17 6 0 1.138051 4.434377 0.672441 18 1 0 0.463258 4.104298 1.472147 19 1 0 2.135235 4.562034 1.107744 20 1 0 0.796231 5.420870 0.339683 21 1 0 1.834058 3.793887 -1.280186 22 1 0 0.147836 3.419990 -0.956147 23 1 0 0.807867 1.612501 0.585043 24 1 0 0.706679 -0.243774 -2.423026 25 1 0 -1.148676 1.467187 -1.675757 26 6 0 -3.145243 0.388775 -0.440917 27 8 0 -3.512335 1.429812 -0.950449 28 8 0 -3.961571 -0.402922 0.293980 29 6 0 -5.320417 0.065500 0.447857 30 6 0 -6.056161 -0.942191 1.310769 31 1 0 -6.062168 -1.931120 0.840723 32 1 0 -5.586576 -1.031210 2.295860 33 1 0 -7.094396 -0.622115 1.451886 34 1 0 -5.299550 1.061346 0.902251 35 1 0 -5.771485 0.166347 -0.544934 36 1 0 -1.327041 -1.366035 1.215214 37 1 0 -2.258951 -2.202548 -0.008498 38 1 0 -0.324789 -2.388818 -1.485831 39 7 0 0.334951 -3.312471 0.244649 40 1 0 0.657823 -3.081202 1.183801 41 1 0 -0.434597 -3.973296 0.340712 42 1 0 1.056124 -0.632467 0.587249 43 7 0 2.294376 -1.548279 -0.744513 44 1 0 2.468831 -1.842900 -1.696367 45 6 0 3.116852 -2.034113 0.236067 46 8 0 2.884633 -1.881717 1.432759 47 6 0 4.341370 -2.784643 -0.259815 48 1 0 5.153429 -2.651287 0.457763 49 1 0 4.102763 -3.853843 -0.309405 50 1 0 4.671332 -2.457430 -1.251531 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3302000 0.1746888 0.1303448 Standard basis: 6-31G(d) (6D, 7F) There are 386 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 386 basis functions, 728 primitive gaussians, 386 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1969.0693535486 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 386 RedAO= T NBF= 386 NBsUse= 386 1.00D-06 NBFU= 386 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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) = -1036.97375190 A.U. after 10 cycles Convg = 0.5410D-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 0.000011695 -0.000107320 -0.000109270 2 6 -0.000210326 -0.000054525 0.000238623 3 6 0.000110084 -0.000096953 -0.000106479 4 6 0.000413685 0.000279988 0.000215091 5 6 0.000149281 0.000038475 0.000079001 6 6 -0.000083422 0.000062441 0.000142057 7 8 -0.000089321 0.000178289 -0.000019974 8 6 0.000198107 -0.000248948 -0.000106239 9 6 -0.000020187 0.000108785 0.000057146 10 6 0.000009344 -0.000167719 0.000037336 11 1 0.000105404 0.000045241 -0.000004410 12 1 -0.000147290 -0.000021549 0.000016551 13 1 0.000032433 0.000122590 -0.000023569 14 1 0.000062203 0.000030478 0.000019107 15 1 -0.000053915 0.000045401 0.000078282 16 6 0.000117401 -0.000013340 0.000035004 17 6 0.000050330 0.000005251 -0.000045775 18 1 -0.000029838 0.000052818 -0.000093572 19 1 0.000069201 0.000056410 0.000053052 20 1 -0.000081825 -0.000001599 0.000051926 21 1 0.000007907 -0.000058619 0.000061414 22 1 -0.000053200 -0.000078111 -0.000087249 23 1 -0.000114116 0.000014606 -0.000089919 24 1 -0.000066155 -0.000090059 -0.000027400 25 1 -0.000165806 -0.000043190 -0.000012940 26 6 -0.000379247 -0.000391097 -0.000027217 27 8 0.000214659 0.000216522 -0.000053370 28 8 -0.000034559 -0.000026034 -0.000119492 29 6 0.000008283 0.000165956 0.000006496 30 6 0.000042599 -0.000071137 0.000079348 31 1 0.000063836 -0.000006700 -0.000051472 32 1 -0.000016704 0.000100340 0.000030152 33 1 -0.000076367 -0.000023582 -0.000053165 34 1 -0.000056021 0.000015652 0.000064871 35 1 0.000033697 -0.000150186 -0.000056918 36 1 -0.000073539 0.000071482 0.000056311 37 1 -0.000022989 0.000001055 -0.000111251 38 1 0.000004790 -0.000085536 -0.000066581 39 7 0.000090620 0.000080685 -0.000016083 40 1 -0.000092811 0.000003433 -0.000065309 41 1 0.000027031 0.000007031 0.000002539 42 1 0.000002378 0.000012051 0.000046684 43 7 0.000050537 0.000021630 0.000027053 44 1 0.000077381 0.000005264 -0.000076108 45 6 -0.000117082 0.000105157 -0.000015540 46 8 0.000105011 -0.000106437 0.000023515 47 6 -0.000111545 0.000020001 0.000048629 48 1 0.000037970 0.000059974 0.000028478 49 1 -0.000014918 -0.000012404 -0.000150598 50 1 0.000015318 -0.000071960 0.000091235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000413685 RMS 0.000104142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000329334 RMS 0.000068784 Search for a local minimum. Step number 14 out of a maximum of 277 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 DE= -1.61D-05 DEPred=-1.65D-05 R= 9.76D-01 SS= 1.41D+00 RLast= 1.29D-01 DXNew= 1.4964D+00 3.8769D-01 Trust test= 9.76D-01 RLast= 1.29D-01 DXMaxT set to 8.90D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00062 0.00234 0.00237 0.00265 0.00320 Eigenvalues --- 0.00337 0.00366 0.00490 0.00670 0.01048 Eigenvalues --- 0.01209 0.01295 0.01358 0.01404 0.01547 Eigenvalues --- 0.01743 0.01804 0.02030 0.02066 0.02552 Eigenvalues --- 0.03092 0.03185 0.03266 0.03424 0.03808 Eigenvalues --- 0.04096 0.04258 0.04479 0.04566 0.04716 Eigenvalues --- 0.04750 0.04846 0.04926 0.05245 0.05303 Eigenvalues --- 0.05321 0.05369 0.05476 0.05496 0.05520 Eigenvalues --- 0.05533 0.05557 0.05635 0.05669 0.05770 Eigenvalues --- 0.05876 0.06311 0.06983 0.07450 0.07792 Eigenvalues --- 0.07995 0.08602 0.08684 0.09279 0.09476 Eigenvalues --- 0.11270 0.12337 0.12436 0.12613 0.13651 Eigenvalues --- 0.15328 0.15355 0.15813 0.15910 0.15976 Eigenvalues --- 0.15997 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16004 0.16020 0.16033 0.16053 0.16122 Eigenvalues --- 0.16126 0.16537 0.16997 0.17835 0.19134 Eigenvalues --- 0.20102 0.21284 0.21876 0.21968 0.22103 Eigenvalues --- 0.23045 0.24469 0.24690 0.24856 0.25018 Eigenvalues --- 0.25117 0.26557 0.26797 0.27474 0.27711 Eigenvalues --- 0.28076 0.28218 0.28781 0.28985 0.29138 Eigenvalues --- 0.30000 0.30496 0.30737 0.30815 0.31255 Eigenvalues --- 0.31674 0.31757 0.31869 0.31905 0.31964 Eigenvalues --- 0.31990 0.32010 0.32026 0.32046 0.32086 Eigenvalues --- 0.32110 0.32121 0.32147 0.32155 0.32179 Eigenvalues --- 0.32191 0.32205 0.32227 0.32232 0.32264 Eigenvalues --- 0.32337 0.32714 0.33144 0.34010 0.36618 Eigenvalues --- 0.38484 0.39095 0.40251 0.42263 0.44125 Eigenvalues --- 0.44400 0.44594 0.46089 0.47861 0.49615 Eigenvalues --- 0.51050 0.54456 0.99339 1.01341 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.64144343D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.47048 -0.38040 -0.20587 -0.00464 0.12043 Iteration 1 RMS(Cart)= 0.00828887 RMS(Int)= 0.00003526 Iteration 2 RMS(Cart)= 0.00004530 RMS(Int)= 0.00000276 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000276 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92585 0.00002 0.00100 -0.00017 0.00083 2.92668 R2 2.91709 -0.00002 -0.00033 0.00005 -0.00029 2.91680 R3 2.06829 -0.00002 0.00010 -0.00006 0.00005 2.06834 R4 2.74340 -0.00003 -0.00048 0.00016 -0.00032 2.74308 R5 2.91488 0.00010 0.00020 0.00021 0.00041 2.91529 R6 2.08303 -0.00009 -0.00013 -0.00016 -0.00028 2.08275 R7 2.76425 -0.00011 -0.00053 -0.00019 -0.00072 2.76354 R8 2.85779 0.00013 0.00009 0.00021 0.00031 2.85810 R9 2.08029 -0.00010 -0.00003 -0.00019 -0.00021 2.08007 R10 2.07194 -0.00011 -0.00003 -0.00018 -0.00021 2.07173 R11 2.53673 -0.00003 -0.00014 0.00001 -0.00013 2.53659 R12 2.82609 -0.00029 0.00026 -0.00072 -0.00046 2.82563 R13 2.85493 0.00006 0.00038 0.00001 0.00038 2.85531 R14 2.05424 -0.00013 -0.00007 -0.00021 -0.00028 2.05396 R15 2.68384 0.00007 0.00002 0.00005 0.00007 2.68391 R16 2.08324 -0.00003 -0.00001 0.00000 -0.00001 2.08323 R17 2.73393 0.00020 0.00028 0.00031 0.00059 2.73452 R18 2.92276 -0.00020 -0.00076 -0.00023 -0.00099 2.92177 R19 2.90220 0.00005 0.00012 0.00002 0.00014 2.90234 R20 2.07891 -0.00012 -0.00008 -0.00017 -0.00025 2.07866 R21 2.89939 0.00003 0.00014 -0.00007 0.00007 2.89946 R22 2.06735 -0.00005 0.00005 -0.00016 -0.00011 2.06724 R23 2.07681 -0.00007 0.00001 -0.00011 -0.00010 2.07671 R24 2.07128 -0.00008 0.00006 -0.00020 -0.00015 2.07113 R25 2.07089 -0.00014 -0.00018 -0.00018 -0.00036 2.07053 R26 2.07080 -0.00007 -0.00002 -0.00010 -0.00012 2.07069 R27 2.89617 -0.00005 -0.00010 -0.00012 -0.00022 2.89594 R28 2.07557 -0.00008 -0.00004 -0.00010 -0.00014 2.07543 R29 2.07288 -0.00013 0.00001 -0.00025 -0.00024 2.07263 R30 2.07339 -0.00011 -0.00005 -0.00019 -0.00024 2.07315 R31 2.07023 -0.00010 -0.00002 -0.00015 -0.00017 2.07006 R32 2.07073 -0.00008 0.00000 -0.00016 -0.00016 2.07057 R33 2.29750 0.00030 0.00008 0.00020 0.00028 2.29778 R34 2.55864 -0.00011 -0.00017 -0.00006 -0.00023 2.55842 R35 2.73166 0.00002 0.00026 -0.00010 0.00016 2.73182 R36 2.86677 0.00000 -0.00003 0.00002 0.00000 2.86677 R37 2.06890 -0.00009 -0.00004 -0.00009 -0.00014 2.06876 R38 2.06946 -0.00015 -0.00019 -0.00026 -0.00045 2.06901 R39 2.06919 -0.00008 0.00000 -0.00015 -0.00015 2.06905 R40 2.06909 -0.00011 -0.00004 -0.00019 -0.00023 2.06886 R41 2.07035 -0.00010 -0.00003 -0.00016 -0.00020 2.07015 R42 1.92691 -0.00001 -0.00002 -0.00005 -0.00007 1.92684 R43 1.92541 0.00000 0.00008 -0.00007 0.00001 1.92542 R44 1.91158 -0.00004 -0.00012 -0.00001 -0.00013 1.91145 R45 2.58695 0.00004 -0.00049 0.00041 -0.00008 2.58687 R46 2.32154 0.00015 0.00010 0.00002 0.00012 2.32166 R47 2.87129 0.00006 0.00002 0.00013 0.00015 2.87144 R48 2.06330 -0.00007 -0.00001 0.00004 0.00003 2.06333 R49 2.07232 -0.00011 -0.00003 -0.00032 -0.00035 2.07197 R50 2.06961 -0.00011 -0.00002 -0.00027 -0.00029 2.06932 A1 1.91751 -0.00004 -0.00098 -0.00046 -0.00144 1.91607 A2 1.88083 -0.00002 -0.00061 0.00012 -0.00049 1.88034 A3 1.97727 0.00008 0.00114 -0.00037 0.00077 1.97804 A4 1.90718 0.00005 0.00067 0.00035 0.00102 1.90820 A5 1.93927 -0.00007 0.00002 -0.00046 -0.00043 1.93884 A6 1.83834 0.00000 -0.00022 0.00092 0.00070 1.83904 A7 1.90280 -0.00009 -0.00068 -0.00022 -0.00090 1.90190 A8 1.88596 0.00003 0.00018 -0.00018 0.00000 1.88596 A9 1.92543 -0.00001 0.00042 -0.00004 0.00038 1.92581 A10 1.87636 0.00000 -0.00027 0.00023 -0.00003 1.87632 A11 2.00617 0.00011 0.00064 0.00022 0.00087 2.00704 A12 1.86275 -0.00004 -0.00032 -0.00003 -0.00034 1.86241 A13 1.95106 0.00012 -0.00011 0.00044 0.00033 1.95139 A14 1.90789 -0.00006 0.00006 -0.00002 0.00004 1.90793 A15 1.91613 -0.00005 0.00002 -0.00048 -0.00045 1.91568 A16 1.92216 0.00003 0.00004 0.00048 0.00052 1.92268 A17 1.91943 -0.00007 -0.00005 -0.00034 -0.00039 1.91904 A18 1.84415 0.00001 0.00005 -0.00012 -0.00008 1.84408 A19 2.13050 -0.00014 0.00007 -0.00063 -0.00056 2.12994 A20 2.10425 0.00004 -0.00002 0.00018 0.00016 2.10441 A21 2.04843 0.00010 -0.00005 0.00045 0.00040 2.04883 A22 2.17638 0.00003 -0.00020 0.00009 -0.00012 2.17626 A23 2.07578 0.00010 0.00045 0.00043 0.00088 2.07666 A24 2.03101 -0.00012 -0.00025 -0.00051 -0.00076 2.03025 A25 1.94255 0.00008 -0.00029 0.00036 0.00006 1.94261 A26 1.99454 0.00000 0.00118 -0.00011 0.00108 1.99562 A27 1.88363 -0.00007 -0.00010 -0.00059 -0.00070 1.88294 A28 1.96146 -0.00007 -0.00086 -0.00038 -0.00124 1.96022 A29 1.87505 0.00006 0.00017 0.00074 0.00091 1.87596 A30 1.79508 0.00000 -0.00010 0.00000 -0.00010 1.79498 A31 2.05681 0.00004 -0.00046 0.00010 -0.00036 2.05645 A32 1.90257 -0.00015 -0.00004 -0.00018 -0.00023 1.90235 A33 1.86243 -0.00001 -0.00098 -0.00023 -0.00120 1.86122 A34 1.90563 0.00004 -0.00017 0.00005 -0.00012 1.90551 A35 1.98766 0.00018 0.00072 0.00025 0.00097 1.98863 A36 1.90708 -0.00007 0.00026 -0.00046 -0.00021 1.90687 A37 1.89687 0.00001 0.00016 0.00058 0.00074 1.89761 A38 2.00065 -0.00006 0.00022 -0.00037 -0.00015 2.00050 A39 1.87136 -0.00002 -0.00038 0.00000 -0.00038 1.87098 A40 1.90569 -0.00001 -0.00022 0.00014 -0.00008 1.90561 A41 1.90303 0.00001 -0.00006 -0.00020 -0.00026 1.90277 A42 1.92157 0.00008 0.00076 0.00034 0.00111 1.92268 A43 1.85539 -0.00002 -0.00040 0.00011 -0.00030 1.85509 A44 1.92990 0.00004 0.00016 0.00012 0.00028 1.93018 A45 1.95974 0.00007 0.00042 -0.00001 0.00040 1.96015 A46 1.93365 -0.00014 -0.00041 -0.00036 -0.00077 1.93288 A47 1.87773 -0.00006 -0.00031 -0.00010 -0.00041 1.87731 A48 1.86934 0.00008 0.00010 0.00059 0.00069 1.87003 A49 1.89017 0.00002 0.00004 -0.00021 -0.00017 1.89000 A50 2.00643 0.00033 0.00140 0.00055 0.00195 2.00837 A51 1.87944 -0.00012 -0.00062 -0.00014 -0.00076 1.87868 A52 1.88830 -0.00010 -0.00053 -0.00010 -0.00063 1.88768 A53 1.92011 -0.00009 -0.00014 -0.00026 -0.00040 1.91971 A54 1.90717 -0.00009 -0.00008 -0.00001 -0.00008 1.90709 A55 1.85626 0.00005 -0.00015 -0.00009 -0.00024 1.85603 A56 1.94529 0.00004 0.00023 0.00015 0.00038 1.94568 A57 1.95514 0.00006 0.00027 0.00022 0.00049 1.95563 A58 1.92801 -0.00009 -0.00039 -0.00040 -0.00080 1.92721 A59 1.88100 -0.00003 0.00009 0.00000 0.00009 1.88109 A60 1.87583 0.00001 -0.00007 0.00000 -0.00007 1.87576 A61 1.87518 0.00001 -0.00014 0.00002 -0.00012 1.87506 A62 2.18714 0.00009 -0.00039 0.00038 -0.00001 2.18713 A63 1.94751 -0.00004 -0.00008 0.00005 -0.00003 1.94749 A64 2.14851 -0.00005 0.00047 -0.00043 0.00004 2.14855 A65 2.02090 -0.00009 -0.00015 -0.00010 -0.00025 2.02064 A66 1.87675 0.00003 -0.00013 0.00021 0.00008 1.87684 A67 1.89760 -0.00001 -0.00024 -0.00001 -0.00024 1.89736 A68 1.89708 0.00000 0.00013 0.00009 0.00023 1.89731 A69 1.95775 0.00000 0.00001 -0.00009 -0.00008 1.95767 A70 1.95743 0.00000 0.00005 0.00005 0.00010 1.95753 A71 1.87586 -0.00002 0.00017 -0.00025 -0.00008 1.87578 A72 1.93735 -0.00003 -0.00024 -0.00003 -0.00027 1.93709 A73 1.93667 0.00002 0.00034 -0.00004 0.00030 1.93697 A74 1.91645 0.00000 0.00007 -0.00006 0.00002 1.91646 A75 1.89140 0.00000 -0.00006 0.00001 -0.00005 1.89135 A76 1.89015 0.00001 -0.00011 0.00005 -0.00006 1.89009 A77 1.89051 0.00000 -0.00001 0.00006 0.00006 1.89057 A78 1.92162 0.00008 0.00025 0.00056 0.00081 1.92243 A79 1.91672 -0.00004 0.00013 -0.00011 0.00002 1.91675 A80 1.87488 0.00002 0.00028 0.00028 0.00056 1.87544 A81 2.05366 -0.00004 0.00029 -0.00001 0.00031 2.05397 A82 2.11661 0.00004 -0.00012 0.00049 0.00039 2.11700 A83 2.05673 0.00001 0.00052 0.00000 0.00055 2.05728 A84 2.14142 -0.00007 -0.00006 -0.00003 -0.00008 2.14134 A85 2.01056 0.00006 0.00030 0.00043 0.00073 2.01129 A86 2.13120 0.00001 -0.00023 -0.00040 -0.00064 2.13056 A87 1.90135 -0.00006 -0.00047 0.00009 -0.00037 1.90098 A88 1.89759 0.00015 0.00035 0.00018 0.00053 1.89812 A89 1.97225 -0.00001 0.00066 0.00015 0.00081 1.97306 A90 1.88665 -0.00004 -0.00031 -0.00044 -0.00074 1.88591 A91 1.91192 0.00002 -0.00018 -0.00018 -0.00036 1.91156 A92 1.89221 -0.00006 -0.00009 0.00017 0.00007 1.89228 D1 -1.12275 0.00001 -0.00209 -0.00021 -0.00230 -1.12504 D2 0.91157 -0.00002 -0.00267 -0.00015 -0.00282 0.90874 D3 2.94192 -0.00006 -0.00272 -0.00031 -0.00303 2.93889 D4 0.95359 0.00004 -0.00220 0.00002 -0.00217 0.95141 D5 2.98790 0.00000 -0.00278 0.00008 -0.00270 2.98520 D6 -1.26493 -0.00003 -0.00283 -0.00008 -0.00291 -1.26784 D7 2.98012 0.00007 -0.00221 0.00102 -0.00118 2.97893 D8 -1.26876 0.00004 -0.00279 0.00108 -0.00171 -1.27047 D9 0.76160 0.00000 -0.00284 0.00092 -0.00192 0.75968 D10 0.78835 0.00005 0.00242 0.00022 0.00264 0.79099 D11 3.03331 0.00002 0.00199 -0.00009 0.00190 3.03520 D12 -1.26501 -0.00003 0.00244 -0.00052 0.00192 -1.26309 D13 -1.27173 0.00006 0.00334 0.00013 0.00348 -1.26826 D14 0.97323 0.00004 0.00291 -0.00017 0.00273 0.97596 D15 2.95809 -0.00001 0.00336 -0.00061 0.00276 2.96085 D16 2.99038 0.00007 0.00319 -0.00094 0.00226 2.99263 D17 -1.04785 0.00004 0.00276 -0.00124 0.00151 -1.04633 D18 0.93702 0.00000 0.00322 -0.00168 0.00154 0.93856 D19 1.23543 0.00002 0.00516 0.00211 0.00727 1.24270 D20 -1.54470 -0.00002 0.00266 0.00061 0.00327 -1.54144 D21 -0.93310 0.00007 0.00558 0.00336 0.00893 -0.92417 D22 2.56995 0.00003 0.00308 0.00186 0.00493 2.57488 D23 -2.99627 0.00004 0.00489 0.00264 0.00753 -2.98873 D24 0.50679 0.00000 0.00239 0.00114 0.00353 0.51032 D25 0.86068 0.00005 0.00035 0.00037 0.00072 0.86139 D26 -1.27208 -0.00003 0.00033 -0.00052 -0.00019 -1.27227 D27 2.99571 0.00001 0.00022 -0.00009 0.00013 2.99584 D28 -1.17975 0.00006 0.00064 0.00057 0.00122 -1.17854 D29 2.97067 -0.00002 0.00062 -0.00031 0.00031 2.97098 D30 0.95528 0.00003 0.00052 0.00011 0.00063 0.95591 D31 3.03246 0.00004 0.00084 0.00030 0.00114 3.03360 D32 0.89970 -0.00004 0.00081 -0.00058 0.00023 0.89993 D33 -1.11569 0.00001 0.00071 -0.00016 0.00055 -1.11514 D34 0.95563 -0.00008 0.00314 -0.00006 0.00308 0.95871 D35 3.01664 -0.00003 0.00371 0.00056 0.00427 3.02091 D36 -1.20420 -0.00003 0.00322 0.00010 0.00332 -1.20088 D37 0.85681 0.00001 0.00379 0.00071 0.00451 0.86132 D38 3.00041 -0.00007 0.00339 -0.00031 0.00308 3.00349 D39 -1.22176 -0.00002 0.00396 0.00030 0.00427 -1.21749 D40 -0.31020 -0.00001 0.00103 0.00032 0.00135 -0.30885 D41 2.82667 0.00000 0.00102 0.00095 0.00197 2.82864 D42 1.81436 0.00002 0.00106 0.00093 0.00199 1.81635 D43 -1.33196 0.00003 0.00105 0.00156 0.00261 -1.32935 D44 -2.44334 0.00002 0.00111 0.00086 0.00197 -2.44137 D45 0.69352 0.00003 0.00110 0.00149 0.00259 0.69612 D46 -0.01471 -0.00005 -0.00081 -0.00069 -0.00150 -0.01621 D47 3.12159 -0.00003 0.00000 -0.00045 -0.00045 3.12114 D48 3.13147 -0.00006 -0.00080 -0.00130 -0.00210 3.12936 D49 -0.01542 -0.00004 0.00001 -0.00106 -0.00106 -0.01647 D50 -3.12080 0.00001 -0.00083 -0.00094 -0.00177 -3.12257 D51 0.02786 -0.00006 -0.00094 -0.00144 -0.00239 0.02548 D52 0.01628 0.00002 -0.00084 -0.00034 -0.00118 0.01510 D53 -3.11824 -0.00005 -0.00095 -0.00085 -0.00180 -3.12004 D54 -0.23285 0.00002 -0.00118 0.00032 -0.00086 -0.23371 D55 -2.49535 0.00001 -0.00183 0.00048 -0.00135 -2.49670 D56 1.82570 0.00001 -0.00136 0.00025 -0.00112 1.82459 D57 2.91391 0.00000 -0.00197 0.00008 -0.00189 2.91202 D58 0.65141 0.00000 -0.00262 0.00024 -0.00238 0.64904 D59 -1.31072 0.00000 -0.00216 0.00001 -0.00214 -1.31286 D60 -1.15026 0.00000 0.00399 -0.00135 0.00264 -1.14762 D61 1.08511 0.00004 0.00385 -0.00128 0.00257 1.08768 D62 3.09626 0.00009 0.00361 -0.00059 0.00302 3.09928 D63 2.02544 -0.00013 -0.00394 -0.00316 -0.00710 2.01834 D64 -2.10393 -0.00001 -0.00369 -0.00311 -0.00680 -2.11072 D65 -0.05676 0.00002 -0.00413 -0.00252 -0.00664 -0.06340 D66 -2.47121 0.00007 -0.00415 0.00210 -0.00205 -2.47326 D67 -0.35621 0.00003 -0.00436 0.00161 -0.00275 -0.35897 D68 1.64704 0.00000 -0.00514 0.00180 -0.00334 1.64370 D69 1.73466 0.00007 -0.00334 0.00236 -0.00098 1.73367 D70 -2.43353 0.00004 -0.00355 0.00186 -0.00169 -2.43522 D71 -0.43028 0.00000 -0.00434 0.00206 -0.00228 -0.43255 D72 -0.38991 -0.00001 -0.00423 0.00178 -0.00245 -0.39237 D73 1.72508 -0.00004 -0.00444 0.00128 -0.00316 1.72193 D74 -2.55485 -0.00008 -0.00522 0.00148 -0.00375 -2.55859 D75 3.13385 0.00005 0.00145 0.00149 0.00294 3.13680 D76 -1.00258 0.00007 0.00175 0.00142 0.00317 -0.99941 D77 0.99715 0.00002 0.00099 0.00120 0.00219 0.99934 D78 -1.04931 -0.00004 0.00116 0.00126 0.00242 -1.04689 D79 1.09744 -0.00002 0.00146 0.00119 0.00264 1.10009 D80 3.09717 -0.00007 0.00070 0.00097 0.00167 3.09884 D81 1.08090 0.00000 0.00209 0.00126 0.00335 1.08425 D82 -3.05553 0.00002 0.00239 0.00119 0.00358 -3.05195 D83 -1.05580 -0.00003 0.00164 0.00096 0.00260 -1.05320 D84 -3.08362 0.00000 0.00305 -0.00178 0.00127 -3.08235 D85 -0.98620 -0.00001 0.00304 -0.00183 0.00121 -0.98499 D86 1.12975 -0.00004 0.00310 -0.00237 0.00073 1.13047 D87 1.10205 0.00004 0.00344 -0.00139 0.00205 1.10410 D88 -3.08372 0.00004 0.00343 -0.00144 0.00199 -3.08173 D89 -0.96778 0.00001 0.00349 -0.00198 0.00151 -0.96627 D90 -0.92715 0.00001 0.00353 -0.00160 0.00193 -0.92521 D91 1.17027 0.00001 0.00352 -0.00165 0.00187 1.17214 D92 -2.99697 -0.00003 0.00357 -0.00218 0.00139 -2.99558 D93 -1.00693 -0.00002 0.00004 0.00075 0.00078 -1.00614 D94 1.10228 0.00001 0.00050 0.00101 0.00151 1.10379 D95 -3.09110 0.00000 0.00024 0.00091 0.00115 -3.08995 D96 -3.13178 -0.00003 -0.00004 0.00074 0.00070 -3.13108 D97 -1.02257 0.00000 0.00043 0.00100 0.00143 -1.02114 D98 1.06723 -0.00001 0.00016 0.00090 0.00107 1.06830 D99 1.11959 0.00001 0.00027 0.00100 0.00126 1.12086 D100 -3.05439 0.00004 0.00073 0.00126 0.00199 -3.05240 D101 -0.96458 0.00003 0.00047 0.00116 0.00163 -0.96295 D102 3.13178 0.00002 -0.00013 0.00012 -0.00001 3.13177 D103 -0.00293 -0.00005 -0.00024 -0.00037 -0.00061 -0.00354 D104 -3.12760 -0.00006 -0.00480 -0.00397 -0.00877 -3.13637 D105 -1.00417 -0.00005 -0.00500 -0.00396 -0.00896 -1.01313 D106 1.03283 -0.00007 -0.00486 -0.00420 -0.00906 1.02376 D107 -1.05231 -0.00001 -0.00021 -0.00185 -0.00206 -1.05437 D108 1.05203 -0.00002 -0.00021 -0.00188 -0.00210 1.04993 D109 3.14146 -0.00001 0.00004 -0.00187 -0.00183 3.13963 D110 -3.13778 -0.00002 0.00016 -0.00192 -0.00176 -3.13954 D111 -1.03344 -0.00002 0.00015 -0.00196 -0.00180 -1.03525 D112 1.05599 -0.00001 0.00040 -0.00194 -0.00153 1.05446 D113 1.03234 0.00001 -0.00010 -0.00157 -0.00167 1.03067 D114 3.13667 0.00000 -0.00011 -0.00160 -0.00171 3.13496 D115 -1.05708 0.00001 0.00015 -0.00159 -0.00144 -1.05852 D116 -0.18929 0.00000 0.00052 0.00077 0.00128 -0.18801 D117 2.94794 0.00004 0.00140 0.00225 0.00364 2.95159 D118 -2.96881 -0.00003 -0.00195 -0.00073 -0.00268 -2.97149 D119 0.16843 0.00000 -0.00107 0.00075 -0.00032 0.16811 D120 2.60615 -0.00006 -0.00654 -0.01416 -0.02070 2.58545 D121 -1.62478 -0.00005 -0.00696 -0.01453 -0.02150 -1.64628 D122 0.47685 -0.00003 -0.00644 -0.01409 -0.02052 0.45633 D123 -0.53978 -0.00002 -0.00566 -0.01269 -0.01835 -0.55813 D124 1.51248 -0.00001 -0.00608 -0.01306 -0.01915 1.49333 D125 -2.66907 0.00001 -0.00556 -0.01262 -0.01817 -2.68724 Item Value Threshold Converged? Maximum Force 0.000329 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.036748 0.001800 NO RMS Displacement 0.008291 0.001200 NO Predicted change in Energy=-5.317940D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.099400 0.093772 -0.006338 2 6 0 -0.000715 0.226514 1.533442 3 6 0 1.419793 0.185359 2.133781 4 6 0 2.356625 1.138833 1.426174 5 6 0 2.077965 1.642012 0.213346 6 6 0 0.839763 1.316363 -0.589040 7 8 0 1.106675 1.230177 -1.981333 8 6 0 2.025396 0.206553 -2.430880 9 6 0 1.262014 -0.797181 -3.325476 10 6 0 1.677786 -2.262523 -3.140901 11 1 0 1.140961 -2.907277 -3.846106 12 1 0 2.750439 -2.414309 -3.304848 13 1 0 1.431329 -2.611785 -2.131958 14 1 0 0.198424 -0.696049 -3.090424 15 1 0 1.374627 -0.501176 -4.377799 16 6 0 3.174696 0.930948 -3.147259 17 6 0 4.273289 0.017183 -3.700956 18 1 0 4.720210 -0.598255 -2.910354 19 1 0 3.894814 -0.657617 -4.476431 20 1 0 5.076886 0.613004 -4.147929 21 1 0 2.737467 1.527111 -3.959428 22 1 0 3.618935 1.646008 -2.444204 23 1 0 2.432147 -0.323061 -1.556799 24 1 0 0.163979 2.184783 -0.522354 25 1 0 2.777654 2.338456 -0.241381 26 6 0 3.639524 1.560972 2.067865 27 8 0 4.444614 2.334953 1.586948 28 8 0 3.814284 0.965109 3.270916 29 6 0 5.036069 1.300577 3.966979 30 6 0 5.042888 0.531793 5.274762 31 1 0 4.183984 0.806618 5.895683 32 1 0 5.007410 -0.547582 5.095137 33 1 0 5.957577 0.758020 5.833541 34 1 0 5.886664 1.038730 3.329494 35 1 0 5.064434 2.383686 4.124517 36 1 0 1.809779 -0.842354 2.076193 37 1 0 1.377667 0.426398 3.202436 38 1 0 -0.429519 1.215308 1.763938 39 7 0 -0.927525 -0.769186 2.070304 40 1 0 -0.649494 -1.704066 1.773048 41 1 0 -0.901344 -0.751885 3.088710 42 1 0 0.669930 -0.814008 -0.226340 43 7 0 -1.186970 -0.094346 -0.652043 44 1 0 -1.817848 0.695738 -0.681814 45 6 0 -1.717144 -1.343759 -0.830375 46 8 0 -1.071851 -2.371742 -0.640050 47 6 0 -3.168274 -1.373661 -1.280055 48 1 0 -3.325773 -2.251730 -1.909628 49 1 0 -3.809415 -1.470084 -0.395851 50 1 0 -3.466262 -0.472993 -1.826966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548731 0.000000 3 C 2.516335 1.542707 0.000000 4 C 2.870420 2.529998 1.512441 0.000000 5 C 2.521910 2.840282 2.498620 1.342308 0.000000 6 C 1.543504 2.529645 3.004889 2.528532 1.510966 7 O 2.491309 3.819332 4.257212 3.630678 2.435083 8 C 3.098482 4.452121 4.604709 3.981925 3.009193 9 C 3.627967 5.123624 5.549213 5.246379 4.374780 10 C 4.227163 5.555371 5.820735 5.734825 5.162994 11 H 4.983469 6.329582 6.738041 6.756166 6.168724 12 H 4.919212 6.160507 6.173134 5.929795 5.411437 13 H 3.689490 4.851994 5.101047 5.252010 4.900345 14 H 3.185155 4.719208 5.436998 5.331443 4.462523 15 H 4.592367 6.112599 6.547827 6.110650 5.115325 16 C 4.474784 5.699862 5.614711 4.650671 3.605842 17 C 5.574712 6.760906 6.497298 5.587410 4.772973 18 H 5.501282 6.535649 6.078660 5.235406 4.664521 19 H 5.911978 7.216330 7.108533 6.358773 5.530212 20 H 6.495979 7.629508 7.281284 6.224704 5.391948 21 H 4.963948 6.273820 6.376815 5.412994 4.226132 22 H 4.554092 5.562239 5.284664 4.102496 3.071998 23 H 2.831853 3.971202 3.860536 3.322795 2.668403 24 H 2.154709 2.843984 3.553846 3.114236 2.121131 25 H 3.502413 3.915308 3.481524 2.096926 1.086911 26 C 4.357462 3.913788 2.612253 1.495259 2.425752 27 O 5.142211 4.920298 3.750910 2.411690 2.822760 28 O 5.029910 4.256590 2.763091 2.357546 3.580745 29 C 6.450918 5.696044 4.204971 3.696116 4.791317 30 C 7.247065 6.287177 4.807556 4.732456 5.970032 31 H 7.212893 6.072674 4.709418 4.840053 6.117364 32 H 7.108090 6.194046 4.709334 4.830316 6.099824 33 H 8.298413 7.367129 5.882826 5.704100 6.886175 34 H 6.746344 6.208602 4.702224 4.011711 4.957874 35 H 6.852681 6.084637 4.698838 4.020317 4.976579 36 H 2.852835 2.171393 1.100727 2.155614 3.116761 37 H 3.469992 2.173806 1.096311 2.149658 3.301938 38 H 2.161360 1.102142 2.148845 2.807585 2.978908 39 N 2.472188 1.462401 2.534776 3.852413 4.277282 40 H 2.638045 2.050722 2.825244 4.152006 4.589983 41 H 3.360944 2.046278 2.679177 4.117427 4.782755 42 H 1.094518 2.151577 2.670431 3.064201 2.864947 43 N 1.451575 2.507289 3.825476 4.289147 3.797847 44 H 2.120017 2.903361 4.320924 4.697465 4.107811 45 C 2.458732 3.316551 4.578733 5.277392 4.940348 46 O 2.802174 3.552792 4.521194 5.324272 5.172993 47 C 3.801763 4.528769 5.927493 6.645360 6.232781 48 H 4.566804 5.390031 6.693949 7.410340 6.990611 49 H 4.228025 4.594214 6.040211 6.938751 6.687115 50 H 4.043495 4.877670 6.324119 6.861991 6.274917 6 7 8 9 10 6 C 0.000000 7 O 1.420264 0.000000 8 C 2.455562 1.447048 0.000000 9 C 3.483310 2.437423 1.546135 0.000000 10 C 4.474673 3.724206 2.592546 1.534327 0.000000 11 H 5.342128 4.538400 3.532849 2.176744 1.095994 12 H 4.994418 4.211404 2.856295 2.197939 1.095675 13 H 4.261560 3.858595 2.895738 2.178518 1.095760 14 H 3.273842 2.401114 2.141849 1.093939 2.155203 15 H 4.236062 2.968574 2.171375 1.098946 2.173514 16 C 3.484960 2.392830 1.535850 2.583900 3.526901 17 C 4.812587 3.802092 2.588817 3.141966 3.499622 18 H 4.910411 4.154983 2.853004 3.488699 3.475527 19 H 5.323697 4.190824 2.902721 2.876771 3.045419 20 H 5.577959 4.564824 3.524918 4.149493 4.564717 21 H 3.873656 2.580797 2.141816 2.825100 4.019233 22 H 3.357692 2.588169 2.147458 3.507262 4.419283 23 H 2.481926 2.085582 1.099980 2.173067 2.615330 24 H 1.102399 1.982061 3.319750 4.237367 5.378376 25 H 2.218325 2.654786 3.147191 4.651991 5.548507 26 C 3.867511 4.787562 4.967753 6.348351 6.752686 27 O 4.332136 5.009490 5.150305 6.638607 7.151550 28 O 4.885736 5.915025 6.023787 7.289179 7.489567 29 C 6.194073 7.129342 7.154973 8.474903 8.631089 30 C 7.257133 8.284469 8.281785 9.488164 9.484487 31 H 7.314047 8.467385 8.622716 9.805093 9.867142 32 H 7.290640 8.273608 8.130317 9.219382 9.047637 33 H 8.231240 9.210127 9.168796 10.409349 10.391385 34 H 6.395561 7.147715 6.984542 8.309427 8.395174 35 H 6.419085 7.367215 7.546449 8.948671 9.265147 36 H 3.564331 4.610126 4.632538 5.429560 5.408546 37 H 3.931497 5.252710 5.674693 6.642602 6.896252 38 H 2.675405 4.048107 4.963940 5.728310 6.371302 39 N 3.813782 4.954915 5.471058 5.823170 6.014512 40 H 4.113433 5.078315 5.336527 5.520077 5.465803 41 H 4.564531 5.802244 6.320624 6.769339 6.909557 42 H 2.167688 2.729365 2.781876 3.155232 3.407145 43 N 2.470165 2.963474 3.684305 3.693067 4.370610 44 H 2.730692 3.244566 4.250772 4.324732 5.197872 45 C 3.697602 3.990463 4.355651 3.924240 4.208112 46 O 4.154394 4.418013 4.409946 3.890718 3.718426 47 C 4.876278 5.054399 5.549387 4.913607 5.266605 48 H 5.641536 5.636968 5.911842 5.016785 5.152839 49 H 5.423694 5.828645 6.402928 5.895329 6.186488 50 H 4.824532 4.882250 5.566400 4.970637 5.602684 11 12 13 14 15 11 H 0.000000 12 H 1.768162 0.000000 13 H 1.763500 1.776152 0.000000 14 H 2.519714 3.084020 2.471590 0.000000 15 H 2.475200 2.589239 3.082480 1.754640 0.000000 16 C 4.399594 3.375732 4.076900 3.392425 2.608726 17 C 4.287774 2.896226 4.177315 4.181623 3.021432 18 H 4.360991 2.708076 3.934074 4.526427 3.654551 19 H 3.611368 2.401701 3.922254 3.947885 2.526963 20 H 5.289137 3.909957 5.268158 5.160555 3.873107 21 H 4.714389 3.995427 4.709151 3.484875 2.479176 22 H 5.370111 4.240421 4.797074 4.195561 3.658703 23 H 3.685954 2.744139 2.563338 2.735077 3.017965 24 H 6.158806 5.965207 5.215752 3.859452 4.852268 25 H 6.571949 5.654586 5.467335 4.896703 5.209793 26 C 7.821964 6.742356 6.318745 6.598732 7.136441 27 O 8.240945 7.025338 6.883339 7.006776 7.283313 28 O 8.531941 7.469464 6.903889 7.503369 8.161173 29 C 9.691346 8.479619 8.093068 8.786141 9.289122 30 C 10.499641 9.356524 8.819577 9.744371 10.377624 31 H 10.860730 9.852877 9.149077 9.944487 10.730667 32 H 10.023144 8.895972 8.323472 9.494830 10.145726 33 H 11.416205 10.191150 9.761745 10.720043 11.263234 34 H 9.464772 8.110109 7.937489 8.751051 9.062679 35 H 10.340153 9.141706 8.791909 9.231371 9.707032 36 H 6.307524 5.684319 4.580682 5.414038 6.477636 37 H 7.800729 7.231795 6.139153 6.500046 7.636777 38 H 7.136856 6.998489 5.769524 5.254754 6.627382 39 N 6.622234 6.717597 5.159300 5.282635 6.851990 40 H 6.018999 6.152156 4.516952 5.038693 6.586116 41 H 7.543765 7.548294 6.012983 6.276488 7.809715 42 H 4.207892 4.045577 2.728207 2.905032 4.222449 43 N 4.851173 5.284202 3.922135 2.868286 4.539664 44 H 5.634626 6.117348 4.857961 3.435670 5.028400 45 C 4.439368 5.218083 3.635230 3.032615 4.780503 46 O 3.932192 4.659706 2.923923 3.228913 4.843040 47 C 5.244627 6.341443 4.838909 3.882171 5.567334 48 H 4.912372 6.236459 4.775886 4.029192 5.590176 49 H 6.202904 7.237784 5.637637 4.891077 6.608252 50 H 5.588306 6.678339 5.352929 3.882783 5.471906 16 17 18 19 20 16 C 0.000000 17 C 1.532466 0.000000 18 H 2.187052 1.097066 0.000000 19 H 2.192899 1.095427 1.771271 0.000000 20 H 2.172730 1.095699 1.768038 1.766263 0.000000 21 H 1.098271 2.169202 3.090147 2.525823 2.518731 22 H 1.096789 2.158860 2.542994 3.084274 2.468886 23 H 2.157192 2.846573 2.672653 3.282616 3.819007 24 H 4.186483 5.629247 5.848682 6.134582 6.304914 25 H 3.253129 4.426498 4.418281 5.306613 4.850234 26 C 5.273567 6.005350 5.532884 6.914848 6.449864 27 O 5.098690 5.776100 5.376373 6.783975 6.021104 28 O 6.450055 7.050974 6.439946 7.915877 7.533751 29 C 7.362996 7.811924 7.141641 8.742320 8.144087 30 C 8.635965 9.023337 8.269054 9.890325 9.423102 31 H 9.099940 9.629468 8.933504 10.478948 10.085083 32 H 8.572163 8.844724 8.010801 9.636643 9.315903 33 H 9.403674 9.710422 8.934554 10.609172 10.021297 34 H 7.022444 7.285174 6.555611 8.232711 7.533183 35 H 7.652469 8.213664 7.648521 9.197491 8.459837 36 H 5.682610 6.339017 5.778914 6.878836 7.178562 37 H 6.618347 7.497260 7.041925 8.153289 8.230851 38 H 6.098449 7.308692 7.187331 7.819841 8.101447 39 N 6.851397 7.808603 7.532137 8.131860 8.753847 40 H 6.765881 7.560503 7.210465 7.797550 8.556764 41 H 7.637626 8.571338 8.222788 8.957866 9.485309 42 H 4.224984 5.074252 4.863667 5.337379 6.069307 43 N 5.128495 6.254817 6.344184 6.384963 7.208152 44 H 5.573082 6.832101 7.027590 6.990365 7.717393 45 C 5.871315 6.780685 6.805999 6.727451 7.809861 46 O 5.935236 6.606560 6.468966 6.505675 7.682506 47 C 7.002210 7.948086 8.092424 7.785676 8.952888 48 H 7.342837 8.130348 8.274858 7.827295 9.155401 49 H 7.881181 8.858092 8.935174 8.755934 9.868318 50 H 6.914951 7.978268 8.258799 7.825548 8.919173 21 22 23 24 25 21 H 0.000000 22 H 1.756994 0.000000 23 H 3.047783 2.464383 0.000000 24 H 4.343829 3.990050 3.536092 0.000000 25 H 3.805754 2.457573 2.988875 2.633222 0.000000 26 C 6.094515 4.512917 4.259757 4.379245 2.584554 27 O 5.859116 4.172119 4.582380 4.774467 2.474178 28 O 7.331661 5.758852 5.184256 5.403816 3.911127 29 C 8.256077 6.575018 6.318919 6.683801 4.887528 30 C 9.569529 7.927897 7.363217 7.755171 6.230823 31 H 9.986727 8.401045 7.738513 7.697465 6.479803 32 H 9.562538 7.973792 7.136571 7.904483 6.463703 33 H 10.337449 8.647475 8.259208 8.717730 7.036644 34 H 7.955146 6.232734 6.137102 6.992803 4.909825 35 H 8.455689 6.766220 6.821493 6.756289 4.928740 36 H 6.550091 5.467996 3.722317 4.315631 4.052837 37 H 7.372444 6.196392 4.931931 4.294068 4.180408 38 H 6.548583 5.855249 4.645752 2.553283 3.945723 39 N 7.420433 6.847207 4.964102 4.079117 5.360008 40 H 7.400898 6.872241 4.742528 4.588437 5.669678 41 H 8.252940 7.536308 5.733830 4.774800 5.845917 42 H 4.867391 4.434775 2.261982 3.055545 3.792197 43 N 5.382298 5.416401 3.737500 2.652605 4.669627 44 H 5.673168 5.793759 4.457131 2.484014 4.900117 45 C 6.154383 6.325890 4.334297 4.010500 5.840276 46 O 6.382024 6.434343 4.161193 4.722611 6.096195 47 C 7.104316 7.519299 5.704829 4.933614 7.086093 48 H 7.432644 7.981673 6.082590 5.812534 7.816948 49 H 8.033924 8.311809 6.451400 5.400178 7.610408 50 H 6.858139 7.420995 5.906497 4.684490 7.028856 26 27 28 29 30 26 C 0.000000 27 O 1.215934 0.000000 28 O 1.353856 2.260428 0.000000 29 C 2.371661 2.661635 1.445615 0.000000 30 C 3.648675 4.148408 2.390110 1.517027 0.000000 31 H 3.939248 4.579184 2.655409 2.165628 1.094892 32 H 3.934652 4.575275 2.653218 2.165469 1.094794 33 H 4.494265 4.775911 3.347183 2.151185 1.095476 34 H 2.629464 2.606947 2.074514 1.094742 2.180140 35 H 2.633827 2.612625 2.074577 1.094873 2.180145 36 H 3.020598 4.156561 2.951665 4.310008 4.751012 37 H 2.773177 3.957088 2.496398 3.838310 4.211827 38 H 4.094993 5.004208 4.510371 5.893498 6.537607 39 N 5.127142 6.223278 5.189798 6.591340 6.899778 40 H 5.398432 6.503710 5.412339 6.794619 7.047288 41 H 5.197203 6.353198 5.021794 6.343251 6.462240 42 H 4.440991 5.239485 5.028222 6.412376 7.155142 43 N 5.782130 6.529112 6.443958 7.874477 8.621496 44 H 6.171895 6.859500 6.886041 8.303812 9.087210 45 C 6.747677 7.572557 7.262792 8.695574 9.299915 46 O 6.707914 7.585769 7.092570 8.486303 8.989191 47 C 8.134295 8.940335 8.656633 10.099216 10.677994 48 H 8.881020 9.676911 9.389702 10.820065 11.375321 49 H 8.410939 9.302622 8.803189 10.244679 10.701711 50 H 8.354575 9.062082 9.003493 10.440546 11.128781 31 32 33 34 35 31 H 0.000000 32 H 1.775602 0.000000 33 H 1.775347 1.775572 0.000000 34 H 3.088417 2.531199 2.520729 0.000000 35 H 2.529696 3.088314 2.522152 1.765511 0.000000 36 H 4.790037 4.407465 5.820918 4.661570 5.019536 37 H 3.908140 4.207848 5.292283 4.552159 4.274747 38 H 6.206669 6.615502 7.587211 6.509709 6.092697 39 N 6.576033 6.664996 7.993681 7.161515 7.075590 40 H 6.830970 6.661403 8.136514 7.257191 7.408650 41 H 6.014032 6.243465 7.540471 7.024338 6.818740 42 H 7.242525 6.870432 8.194671 6.579583 6.961815 43 N 8.516548 8.462024 9.686789 8.195901 8.248408 44 H 8.904928 9.027910 10.144504 8.692971 8.562465 45 C 9.202569 8.998067 10.379141 8.988807 9.188830 46 O 8.968923 8.554376 10.055628 8.706867 9.108743 47 C 10.502405 10.400350 11.765562 10.443155 10.540614 48 H 11.254902 11.018747 12.457762 11.097050 11.326675 49 H 10.424068 10.427768 11.796775 10.685799 10.678505 50 H 10.945454 10.941855 12.206863 10.786641 10.786730 36 37 38 39 40 36 H 0.000000 37 H 1.750679 0.000000 38 H 3.057112 2.440815 0.000000 39 N 2.738289 2.832853 2.068837 0.000000 40 H 2.623446 3.269772 2.927664 1.019638 0.000000 41 H 2.895438 2.568108 2.418158 1.018889 1.643484 42 H 2.569381 3.714297 3.047641 2.797936 2.555511 43 N 4.121080 4.658921 2.850595 2.816717 2.959923 44 H 4.809575 5.036990 2.859916 3.242350 3.626356 45 C 4.597687 5.382831 3.864875 3.060648 2.836813 46 O 4.245091 5.347376 4.365625 3.151989 2.539138 47 C 6.027247 6.633138 4.844526 4.075690 3.971757 48 H 6.651842 7.444993 5.822691 4.877436 4.585249 49 H 6.170931 6.591671 4.826978 3.857261 3.839788 50 H 6.573256 7.040415 4.996676 4.660647 4.733902 41 42 43 44 45 41 H 0.000000 42 H 3.669102 0.000000 43 N 3.808828 2.036471 0.000000 44 H 4.141551 2.945476 1.011497 0.000000 45 C 4.046611 2.518653 1.368911 2.047378 0.000000 46 O 4.068987 2.373077 2.280336 3.157165 1.228567 47 C 4.961016 4.019370 2.440617 2.542430 1.519502 48 H 5.754196 4.567947 3.287903 3.531137 2.139366 49 H 4.595089 4.530309 2.972458 2.956162 2.140647 50 H 5.551617 4.448188 2.592102 2.322622 2.193363 46 47 48 49 50 46 O 0.000000 47 C 2.408477 0.000000 48 H 2.589671 1.091868 0.000000 49 H 2.892556 1.096438 1.770990 0.000000 50 H 3.278296 1.095039 1.786190 1.777649 0.000000 Stoichiometry C16H28N2O4 Framework group C1[X(C16H28N2O4)] Deg. of freedom 144 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.975845 -1.023151 -0.431678 2 6 0 -0.132433 -2.104899 -0.442034 3 6 0 -1.431997 -1.496908 0.124910 4 6 0 -1.764233 -0.173356 -0.527246 5 6 0 -0.849234 0.534548 -1.208010 6 6 0 0.593871 0.125286 -1.389589 7 8 0 1.478028 1.236193 -1.353523 8 6 0 1.543388 2.008060 -0.131272 9 6 0 2.960773 1.876037 0.472154 10 6 0 2.997320 1.779503 2.003005 11 1 0 4.032155 1.749082 2.362719 12 1 0 2.504549 2.631006 2.485315 13 1 0 2.509065 0.860353 2.345729 14 1 0 3.410522 0.973906 0.047199 15 1 0 3.578438 2.718486 0.130901 16 6 0 1.154120 3.447576 -0.498830 17 6 0 1.153728 4.438733 0.669956 18 1 0 0.478434 4.114441 1.471434 19 1 0 2.151880 4.563553 1.103631 20 1 0 0.815920 5.425529 0.334285 21 1 0 1.844930 3.789749 -1.281069 22 1 0 0.157124 3.426022 -0.955428 23 1 0 0.806394 1.614728 0.584329 24 1 0 0.706048 -0.243785 -2.422298 25 1 0 -1.146980 1.470613 -1.673310 26 6 0 -3.144814 0.393754 -0.436801 27 8 0 -3.510514 1.437344 -0.942449 28 8 0 -3.961949 -0.399235 0.295582 29 6 0 -5.319759 0.071496 0.452324 30 6 0 -6.060508 -0.944270 1.301372 31 1 0 -6.070235 -1.926724 0.818177 32 1 0 -5.592348 -1.048485 2.285516 33 1 0 -7.097441 -0.621771 1.445714 34 1 0 -5.296554 1.061515 0.918997 35 1 0 -5.768425 0.186137 -0.539797 36 1 0 -1.329285 -1.368383 1.213272 37 1 0 -2.261329 -2.200536 -0.012979 38 1 0 -0.327016 -2.384623 -1.490179 39 7 0 0.331375 -3.314353 0.236730 40 1 0 0.651690 -3.087963 1.177904 41 1 0 -0.437726 -3.976567 0.326672 42 1 0 1.052254 -0.633849 0.588408 43 7 0 2.293318 -1.546812 -0.743308 44 1 0 2.471645 -1.833346 -1.696841 45 6 0 3.113261 -2.038157 0.236586 46 8 0 2.877488 -1.893107 1.433560 47 6 0 4.341637 -2.782459 -0.259390 48 1 0 5.156416 -2.634715 0.452285 49 1 0 4.113232 -3.854192 -0.296746 50 1 0 4.663559 -2.462352 -1.255888 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3301187 0.1747123 0.1303093 Standard basis: 6-31G(d) (6D, 7F) There are 386 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 386 basis functions, 728 primitive gaussians, 386 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1969.0857470166 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 386 RedAO= T NBF= 386 NBsUse= 386 1.00D-06 NBFU= 386 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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) = -1036.97375955 A.U. after 10 cycles Convg = 0.4114D-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 0.000035902 -0.000060219 0.000073663 2 6 -0.000068221 -0.000045493 -0.000010123 3 6 0.000016398 -0.000031409 -0.000045664 4 6 0.000259737 0.000104370 0.000161609 5 6 -0.000050357 0.000000818 0.000015625 6 6 0.000060109 0.000115193 0.000074879 7 8 -0.000043536 0.000073083 0.000001415 8 6 0.000157931 -0.000077916 -0.000058617 9 6 -0.000077867 0.000018724 -0.000052682 10 6 -0.000018858 -0.000055496 -0.000014389 11 1 0.000032756 0.000017014 0.000017693 12 1 0.000001012 0.000013063 -0.000004221 13 1 0.000010151 0.000027734 -0.000020875 14 1 0.000039603 0.000011100 -0.000013754 15 1 -0.000004765 -0.000021326 0.000022764 16 6 -0.000015519 0.000010443 0.000043884 17 6 0.000016121 -0.000019452 0.000003570 18 1 -0.000005766 0.000011540 -0.000028712 19 1 0.000003389 0.000000954 0.000024344 20 1 -0.000026070 0.000005007 0.000017972 21 1 -0.000006483 -0.000024254 0.000015660 22 1 -0.000012810 -0.000014652 -0.000028675 23 1 -0.000030958 0.000013892 -0.000024811 24 1 -0.000014959 -0.000040910 -0.000004662 25 1 -0.000054810 -0.000000170 -0.000013484 26 6 -0.000270948 -0.000136455 -0.000073520 27 8 0.000099251 0.000059082 0.000006061 28 8 0.000052719 -0.000028136 -0.000042050 29 6 -0.000040245 0.000046994 0.000026622 30 6 0.000002061 -0.000015200 0.000041990 31 1 0.000019833 -0.000004658 -0.000011735 32 1 -0.000008298 0.000027596 -0.000001113 33 1 -0.000018750 -0.000008136 -0.000023482 34 1 0.000001254 -0.000005091 0.000019116 35 1 0.000017849 -0.000035952 -0.000037692 36 1 -0.000028966 0.000025517 0.000027218 37 1 -0.000009139 0.000003390 -0.000017415 38 1 -0.000013074 -0.000003182 -0.000071040 39 7 0.000054948 0.000028867 0.000107231 40 1 -0.000076224 0.000014780 -0.000088599 41 1 0.000038851 -0.000035530 -0.000011879 42 1 -0.000010986 0.000029570 -0.000007660 43 7 -0.000087556 -0.000055770 0.000099075 44 1 0.000056613 0.000016962 -0.000063946 45 6 -0.000019366 0.000038159 -0.000156041 46 8 0.000064621 -0.000030099 0.000078274 47 6 -0.000047536 0.000053335 0.000056796 48 1 0.000028072 0.000015803 0.000009234 49 1 -0.000007964 -0.000024749 -0.000051849 50 1 0.000000850 -0.000008737 0.000033998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000270948 RMS 0.000056241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000188354 RMS 0.000029669 Search for a local minimum. Step number 15 out of a maximum of 277 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 DE= -7.66D-06 DEPred=-5.32D-06 R= 1.44D+00 SS= 1.41D+00 RLast= 5.92D-02 DXNew= 1.4964D+00 1.7752D-01 Trust test= 1.44D+00 RLast= 5.92D-02 DXMaxT set to 8.90D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00053 0.00223 0.00244 0.00260 0.00318 Eigenvalues --- 0.00334 0.00408 0.00484 0.00661 0.00875 Eigenvalues --- 0.01216 0.01284 0.01335 0.01391 0.01573 Eigenvalues --- 0.01743 0.01802 0.02036 0.02079 0.02538 Eigenvalues --- 0.03089 0.03187 0.03253 0.03449 0.03852 Eigenvalues --- 0.04102 0.04241 0.04475 0.04534 0.04717 Eigenvalues --- 0.04763 0.04859 0.04925 0.05250 0.05302 Eigenvalues --- 0.05308 0.05358 0.05477 0.05497 0.05527 Eigenvalues --- 0.05542 0.05547 0.05635 0.05765 0.05812 Eigenvalues --- 0.05879 0.06310 0.06971 0.07445 0.07766 Eigenvalues --- 0.08013 0.08620 0.08702 0.09275 0.09439 Eigenvalues --- 0.11263 0.12108 0.12447 0.12557 0.13656 Eigenvalues --- 0.15324 0.15385 0.15777 0.15910 0.15942 Eigenvalues --- 0.15979 0.15998 0.16000 0.16000 0.16002 Eigenvalues --- 0.16003 0.16009 0.16030 0.16058 0.16128 Eigenvalues --- 0.16130 0.16365 0.16953 0.17823 0.19250 Eigenvalues --- 0.20223 0.21460 0.21845 0.21967 0.22285 Eigenvalues --- 0.23002 0.24433 0.24771 0.24856 0.25041 Eigenvalues --- 0.25091 0.26559 0.26676 0.27509 0.27651 Eigenvalues --- 0.28091 0.28237 0.28778 0.28986 0.29143 Eigenvalues --- 0.29900 0.30486 0.30737 0.30788 0.31398 Eigenvalues --- 0.31681 0.31757 0.31868 0.31896 0.31964 Eigenvalues --- 0.31979 0.32014 0.32024 0.32043 0.32084 Eigenvalues --- 0.32109 0.32122 0.32138 0.32151 0.32179 Eigenvalues --- 0.32190 0.32204 0.32212 0.32231 0.32264 Eigenvalues --- 0.32336 0.32677 0.33073 0.33891 0.35458 Eigenvalues --- 0.38479 0.39083 0.40138 0.42185 0.44112 Eigenvalues --- 0.44407 0.44578 0.46409 0.47864 0.49592 Eigenvalues --- 0.50707 0.54577 0.99278 1.00684 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-7.54369353D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.20604 0.12827 -0.40518 -0.02927 0.10014 Iteration 1 RMS(Cart)= 0.00607158 RMS(Int)= 0.00003543 Iteration 2 RMS(Cart)= 0.00003839 RMS(Int)= 0.00000071 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92668 -0.00006 0.00046 -0.00015 0.00031 2.92698 R2 2.91680 0.00003 -0.00015 0.00007 -0.00008 2.91672 R3 2.06834 -0.00003 0.00001 -0.00006 -0.00005 2.06829 R4 2.74308 0.00001 -0.00024 0.00013 -0.00011 2.74297 R5 2.91529 0.00003 0.00023 0.00002 0.00026 2.91555 R6 2.08275 -0.00001 -0.00015 0.00004 -0.00011 2.08264 R7 2.76354 -0.00002 -0.00033 -0.00006 -0.00039 2.76315 R8 2.85810 0.00004 0.00021 0.00001 0.00022 2.85832 R9 2.08007 -0.00004 -0.00011 -0.00005 -0.00017 2.07991 R10 2.07173 -0.00002 -0.00009 0.00004 -0.00005 2.07168 R11 2.53659 0.00004 -0.00007 0.00006 -0.00001 2.53659 R12 2.82563 -0.00019 -0.00025 -0.00025 -0.00051 2.82512 R13 2.85531 -0.00003 0.00021 -0.00009 0.00012 2.85543 R14 2.05396 -0.00003 -0.00015 0.00000 -0.00015 2.05381 R15 2.68391 0.00010 0.00012 0.00002 0.00014 2.68405 R16 2.08323 -0.00002 -0.00003 -0.00002 -0.00005 2.08318 R17 2.73452 0.00015 0.00037 0.00022 0.00059 2.73511 R18 2.92177 0.00004 -0.00052 0.00022 -0.00030 2.92147 R19 2.90234 -0.00008 0.00005 -0.00023 -0.00019 2.90215 R20 2.07866 -0.00004 -0.00018 0.00001 -0.00017 2.07849 R21 2.89946 0.00001 0.00008 0.00001 0.00009 2.89955 R22 2.06724 -0.00004 -0.00004 -0.00006 -0.00009 2.06715 R23 2.07671 -0.00003 -0.00007 -0.00001 -0.00008 2.07663 R24 2.07113 -0.00004 -0.00005 -0.00006 -0.00011 2.07101 R25 2.07053 0.00000 -0.00017 0.00005 -0.00012 2.07040 R26 2.07069 -0.00003 -0.00006 -0.00004 -0.00010 2.07059 R27 2.89594 -0.00001 -0.00010 -0.00002 -0.00012 2.89582 R28 2.07543 -0.00002 -0.00009 0.00002 -0.00007 2.07536 R29 2.07263 -0.00003 -0.00012 -0.00001 -0.00013 2.07250 R30 2.07315 -0.00003 -0.00012 -0.00001 -0.00013 2.07303 R31 2.07006 -0.00002 -0.00008 -0.00001 -0.00009 2.06997 R32 2.07057 -0.00002 -0.00007 -0.00002 -0.00009 2.07048 R33 2.29778 0.00010 0.00017 0.00003 0.00020 2.29799 R34 2.55842 -0.00003 -0.00009 -0.00006 -0.00015 2.55826 R35 2.73182 -0.00001 0.00010 0.00000 0.00011 2.73192 R36 2.86677 0.00000 0.00001 -0.00004 -0.00003 2.86674 R37 2.06876 -0.00001 -0.00010 0.00005 -0.00004 2.06872 R38 2.06901 -0.00004 -0.00022 -0.00002 -0.00024 2.06877 R39 2.06905 -0.00002 -0.00007 -0.00001 -0.00008 2.06896 R40 2.06886 -0.00003 -0.00011 -0.00002 -0.00013 2.06873 R41 2.07015 -0.00003 -0.00010 -0.00002 -0.00012 2.07003 R42 1.92684 -0.00001 -0.00002 -0.00003 -0.00005 1.92679 R43 1.92542 -0.00001 0.00004 -0.00006 -0.00002 1.92541 R44 1.91145 -0.00002 -0.00006 -0.00001 -0.00007 1.91138 R45 2.58687 -0.00004 -0.00018 0.00001 -0.00016 2.58670 R46 2.32166 0.00007 0.00009 0.00006 0.00015 2.32180 R47 2.87144 0.00001 0.00003 -0.00003 0.00000 2.87145 R48 2.06333 -0.00002 -0.00005 0.00009 0.00004 2.06337 R49 2.07197 -0.00003 -0.00011 -0.00011 -0.00021 2.07175 R50 2.06932 -0.00003 -0.00012 -0.00005 -0.00017 2.06915 A1 1.91607 0.00000 -0.00076 -0.00004 -0.00080 1.91527 A2 1.88034 0.00000 -0.00038 0.00015 -0.00023 1.88011 A3 1.97804 0.00001 0.00082 -0.00021 0.00062 1.97866 A4 1.90820 0.00000 0.00056 -0.00003 0.00054 1.90873 A5 1.93884 -0.00001 -0.00020 0.00004 -0.00017 1.93868 A6 1.83904 0.00000 0.00000 0.00009 0.00010 1.83914 A7 1.90190 -0.00001 -0.00059 0.00006 -0.00053 1.90137 A8 1.88596 -0.00001 0.00006 -0.00024 -0.00018 1.88578 A9 1.92581 0.00000 0.00033 -0.00007 0.00026 1.92606 A10 1.87632 0.00000 -0.00005 -0.00002 -0.00006 1.87626 A11 2.00704 0.00001 0.00046 -0.00007 0.00039 2.00743 A12 1.86241 0.00000 -0.00023 0.00033 0.00010 1.86251 A13 1.95139 0.00004 0.00019 0.00011 0.00030 1.95169 A14 1.90793 -0.00002 -0.00004 0.00008 0.00004 1.90797 A15 1.91568 -0.00001 -0.00017 -0.00019 -0.00036 1.91532 A16 1.92268 0.00001 0.00024 0.00019 0.00043 1.92311 A17 1.91904 -0.00002 -0.00021 -0.00012 -0.00033 1.91871 A18 1.84408 0.00000 -0.00003 -0.00008 -0.00010 1.84397 A19 2.12994 -0.00007 -0.00022 -0.00018 -0.00041 2.12953 A20 2.10441 0.00003 0.00004 0.00004 0.00008 2.10449 A21 2.04883 0.00004 0.00019 0.00014 0.00033 2.04916 A22 2.17626 0.00003 -0.00014 0.00018 0.00004 2.17630 A23 2.07666 0.00003 0.00050 0.00010 0.00061 2.07727 A24 2.03025 -0.00006 -0.00036 -0.00028 -0.00064 2.02961 A25 1.94261 0.00000 -0.00003 -0.00009 -0.00012 1.94249 A26 1.99562 0.00000 0.00066 -0.00016 0.00051 1.99613 A27 1.88294 -0.00002 -0.00040 0.00002 -0.00038 1.88255 A28 1.96022 0.00001 -0.00030 -0.00033 -0.00063 1.95959 A29 1.87596 0.00002 0.00020 0.00047 0.00067 1.87663 A30 1.79498 0.00000 -0.00017 0.00017 0.00000 1.79498 A31 2.05645 0.00010 0.00004 -0.00013 -0.00008 2.05637 A32 1.90235 0.00003 -0.00019 0.00007 -0.00012 1.90222 A33 1.86122 0.00000 -0.00026 -0.00039 -0.00065 1.86058 A34 1.90551 -0.00002 -0.00005 -0.00018 -0.00022 1.90528 A35 1.98863 -0.00004 0.00037 0.00004 0.00041 1.98904 A36 1.90687 0.00001 -0.00010 0.00018 0.00008 1.90695 A37 1.89761 0.00002 0.00022 0.00026 0.00047 1.89808 A38 2.00050 -0.00005 -0.00009 -0.00019 -0.00028 2.00022 A39 1.87098 0.00001 -0.00031 0.00016 -0.00015 1.87084 A40 1.90561 0.00003 -0.00007 0.00009 0.00002 1.90564 A41 1.90277 0.00003 0.00011 0.00001 0.00011 1.90288 A42 1.92268 0.00000 0.00056 -0.00014 0.00042 1.92310 A43 1.85509 -0.00001 -0.00023 0.00010 -0.00014 1.85496 A44 1.93018 0.00002 0.00027 0.00003 0.00029 1.93048 A45 1.96015 -0.00002 0.00011 -0.00005 0.00006 1.96021 A46 1.93288 -0.00002 -0.00045 -0.00003 -0.00048 1.93240 A47 1.87731 0.00000 -0.00029 0.00004 -0.00025 1.87706 A48 1.87003 0.00001 0.00040 0.00000 0.00040 1.87042 A49 1.89000 0.00001 -0.00002 0.00002 0.00000 1.89000 A50 2.00837 -0.00001 0.00096 -0.00001 0.00094 2.00932 A51 1.87868 -0.00002 -0.00052 -0.00008 -0.00060 1.87808 A52 1.88768 0.00002 -0.00020 0.00009 -0.00011 1.88756 A53 1.91971 0.00001 -0.00016 0.00001 -0.00015 1.91956 A54 1.90709 0.00000 -0.00007 -0.00002 -0.00009 1.90699 A55 1.85603 0.00000 -0.00008 0.00002 -0.00006 1.85596 A56 1.94568 0.00002 0.00019 0.00010 0.00030 1.94598 A57 1.95563 0.00000 0.00023 0.00000 0.00024 1.95587 A58 1.92721 -0.00003 -0.00038 -0.00016 -0.00054 1.92667 A59 1.88109 -0.00001 0.00002 -0.00003 -0.00001 1.88108 A60 1.87576 0.00000 -0.00003 -0.00001 -0.00004 1.87572 A61 1.87506 0.00002 -0.00004 0.00009 0.00005 1.87510 A62 2.18713 0.00006 -0.00013 0.00024 0.00011 2.18724 A63 1.94749 0.00001 -0.00004 0.00010 0.00006 1.94754 A64 2.14855 -0.00007 0.00018 -0.00035 -0.00017 2.14838 A65 2.02064 -0.00003 -0.00012 -0.00007 -0.00020 2.02045 A66 1.87684 0.00001 0.00002 0.00001 0.00003 1.87687 A67 1.89736 0.00000 -0.00012 -0.00002 -0.00014 1.89721 A68 1.89731 0.00000 0.00014 -0.00004 0.00010 1.89741 A69 1.95767 0.00000 0.00000 -0.00002 -0.00002 1.95765 A70 1.95753 0.00001 -0.00001 0.00014 0.00013 1.95766 A71 1.87578 -0.00001 -0.00003 -0.00008 -0.00011 1.87567 A72 1.93709 0.00000 -0.00016 0.00007 -0.00010 1.93699 A73 1.93697 -0.00001 0.00021 -0.00010 0.00011 1.93708 A74 1.91646 -0.00001 0.00002 -0.00009 -0.00007 1.91639 A75 1.89135 0.00000 -0.00004 0.00004 -0.00001 1.89135 A76 1.89009 0.00001 -0.00005 0.00005 0.00000 1.89009 A77 1.89057 0.00001 0.00003 0.00004 0.00007 1.89063 A78 1.92243 0.00002 0.00032 0.00015 0.00047 1.92290 A79 1.91675 0.00000 0.00012 0.00011 0.00023 1.91698 A80 1.87544 0.00001 0.00025 0.00028 0.00052 1.87596 A81 2.05397 -0.00001 -0.00006 0.00013 0.00007 2.05403 A82 2.11700 -0.00002 -0.00004 0.00000 -0.00005 2.11696 A83 2.05728 0.00004 0.00015 0.00029 0.00044 2.05772 A84 2.14134 -0.00007 -0.00007 -0.00019 -0.00026 2.14108 A85 2.01129 0.00001 0.00021 0.00034 0.00055 2.01183 A86 2.13056 0.00006 -0.00014 -0.00015 -0.00029 2.13027 A87 1.90098 -0.00005 -0.00038 -0.00006 -0.00044 1.90054 A88 1.89812 0.00006 0.00029 -0.00023 0.00006 1.89818 A89 1.97306 0.00000 0.00044 0.00051 0.00095 1.97401 A90 1.88591 -0.00001 -0.00030 -0.00046 -0.00075 1.88515 A91 1.91156 0.00002 0.00001 -0.00009 -0.00008 1.91149 A92 1.89228 -0.00002 -0.00009 0.00028 0.00019 1.89247 D1 -1.12504 0.00000 -0.00141 -0.00002 -0.00143 -1.12648 D2 0.90874 0.00000 -0.00175 -0.00014 -0.00189 0.90686 D3 2.93889 0.00000 -0.00181 0.00008 -0.00173 2.93716 D4 0.95141 0.00001 -0.00139 0.00002 -0.00137 0.95004 D5 2.98520 0.00000 -0.00172 -0.00010 -0.00183 2.98337 D6 -1.26784 0.00000 -0.00178 0.00011 -0.00167 -1.26951 D7 2.97893 0.00001 -0.00116 0.00011 -0.00105 2.97788 D8 -1.27047 0.00000 -0.00150 -0.00001 -0.00150 -1.27197 D9 0.75968 0.00000 -0.00155 0.00021 -0.00134 0.75833 D10 0.79099 0.00001 0.00173 0.00008 0.00181 0.79280 D11 3.03520 0.00002 0.00185 -0.00059 0.00126 3.03647 D12 -1.26309 0.00000 0.00175 -0.00046 0.00130 -1.26180 D13 -1.26826 0.00000 0.00230 -0.00006 0.00224 -1.26602 D14 0.97596 0.00001 0.00242 -0.00073 0.00169 0.97765 D15 2.96085 -0.00001 0.00232 -0.00060 0.00172 2.96257 D16 2.99263 0.00001 0.00208 -0.00018 0.00189 2.99453 D17 -1.04633 0.00002 0.00220 -0.00085 0.00135 -1.04499 D18 0.93856 0.00000 0.00210 -0.00072 0.00138 0.93994 D19 1.24270 0.00003 0.00215 0.00109 0.00324 1.24593 D20 -1.54144 -0.00001 0.00196 -0.00026 0.00171 -1.53973 D21 -0.92417 0.00003 0.00269 0.00127 0.00396 -0.92021 D22 2.57488 -0.00001 0.00251 -0.00008 0.00243 2.57731 D23 -2.98873 0.00004 0.00213 0.00122 0.00335 -2.98538 D24 0.51032 0.00000 0.00195 -0.00012 0.00182 0.51214 D25 0.86139 0.00001 0.00025 -0.00021 0.00004 0.86144 D26 -1.27227 -0.00002 -0.00015 -0.00057 -0.00073 -1.27300 D27 2.99584 0.00000 0.00000 -0.00042 -0.00042 2.99542 D28 -1.17854 0.00003 0.00051 0.00006 0.00057 -1.17797 D29 2.97098 0.00000 0.00011 -0.00031 -0.00020 2.97078 D30 0.95591 0.00001 0.00026 -0.00016 0.00010 0.95601 D31 3.03360 0.00001 0.00055 -0.00031 0.00024 3.03384 D32 0.89993 -0.00002 0.00015 -0.00068 -0.00053 0.89941 D33 -1.11514 0.00000 0.00030 -0.00052 -0.00022 -1.11536 D34 0.95871 -0.00007 0.00039 -0.00375 -0.00336 0.95534 D35 3.02091 -0.00004 0.00096 -0.00325 -0.00230 3.01862 D36 -1.20088 -0.00006 0.00056 -0.00372 -0.00315 -1.20404 D37 0.86132 -0.00003 0.00113 -0.00322 -0.00209 0.85923 D38 3.00349 -0.00007 0.00051 -0.00389 -0.00338 3.00011 D39 -1.21749 -0.00004 0.00108 -0.00339 -0.00231 -1.21981 D40 -0.30885 0.00001 0.00098 0.00047 0.00145 -0.30740 D41 2.82864 0.00001 0.00130 0.00042 0.00172 2.83035 D42 1.81635 0.00001 0.00122 0.00078 0.00200 1.81835 D43 -1.32935 0.00001 0.00155 0.00072 0.00227 -1.32708 D44 -2.44137 0.00001 0.00121 0.00072 0.00193 -2.43944 D45 0.69612 0.00001 0.00154 0.00067 0.00220 0.69832 D46 -0.01621 -0.00001 -0.00097 -0.00040 -0.00137 -0.01758 D47 3.12114 -0.00001 -0.00036 -0.00024 -0.00060 3.12054 D48 3.12936 -0.00001 -0.00128 -0.00035 -0.00163 3.12773 D49 -0.01647 -0.00001 -0.00068 -0.00018 -0.00086 -0.01733 D50 -3.12257 0.00000 -0.00045 -0.00082 -0.00128 -3.12384 D51 0.02548 -0.00003 -0.00119 -0.00043 -0.00162 0.02385 D52 0.01510 0.00000 -0.00014 -0.00088 -0.00102 0.01409 D53 -3.12004 -0.00003 -0.00088 -0.00048 -0.00136 -3.12140 D54 -0.23371 0.00001 -0.00057 0.00011 -0.00046 -0.23417 D55 -2.49670 0.00001 -0.00120 0.00068 -0.00052 -2.49722 D56 1.82459 0.00000 -0.00096 0.00038 -0.00059 1.82400 D57 2.91202 0.00001 -0.00117 -0.00005 -0.00122 2.91080 D58 0.64904 0.00001 -0.00180 0.00052 -0.00128 0.64776 D59 -1.31286 0.00000 -0.00156 0.00021 -0.00134 -1.31421 D60 -1.14762 0.00001 0.00253 0.00131 0.00384 -1.14378 D61 1.08768 0.00002 0.00279 0.00076 0.00355 1.09123 D62 3.09928 0.00004 0.00279 0.00126 0.00406 3.10334 D63 2.01834 0.00003 -0.00212 0.00134 -0.00078 2.01756 D64 -2.11072 0.00000 -0.00195 0.00119 -0.00076 -2.11148 D65 -0.06340 0.00001 -0.00186 0.00119 -0.00067 -0.06407 D66 -2.47326 -0.00002 -0.00234 -0.00053 -0.00286 -2.47612 D67 -0.35897 0.00000 -0.00248 -0.00052 -0.00300 -0.36197 D68 1.64370 0.00000 -0.00295 -0.00028 -0.00323 1.64047 D69 1.73367 -0.00001 -0.00210 -0.00011 -0.00221 1.73146 D70 -2.43522 0.00000 -0.00225 -0.00011 -0.00236 -2.43758 D71 -0.43255 0.00001 -0.00272 0.00014 -0.00258 -0.43514 D72 -0.39237 -0.00001 -0.00256 -0.00060 -0.00316 -0.39553 D73 1.72193 0.00000 -0.00271 -0.00060 -0.00330 1.71862 D74 -2.55859 0.00001 -0.00318 -0.00035 -0.00353 -2.56212 D75 3.13680 -0.00001 0.00113 -0.00201 -0.00087 3.13592 D76 -0.99941 -0.00001 0.00119 -0.00206 -0.00088 -1.00029 D77 0.99934 -0.00001 0.00073 -0.00204 -0.00131 0.99803 D78 -1.04689 0.00000 0.00094 -0.00217 -0.00123 -1.04812 D79 1.10009 0.00000 0.00099 -0.00222 -0.00123 1.09885 D80 3.09884 0.00000 0.00053 -0.00220 -0.00167 3.09717 D81 1.08425 0.00000 0.00122 -0.00172 -0.00050 1.08375 D82 -3.05195 -0.00001 0.00127 -0.00178 -0.00051 -3.05246 D83 -1.05320 -0.00001 0.00081 -0.00175 -0.00094 -1.05414 D84 -3.08235 0.00001 0.00161 0.00019 0.00181 -3.08054 D85 -0.98499 0.00000 0.00150 0.00022 0.00173 -0.98326 D86 1.13047 -0.00001 0.00124 0.00019 0.00143 1.13190 D87 1.10410 0.00001 0.00199 0.00011 0.00210 1.10619 D88 -3.08173 0.00001 0.00188 0.00014 0.00202 -3.07971 D89 -0.96627 -0.00001 0.00162 0.00011 0.00172 -0.96455 D90 -0.92521 0.00000 0.00190 0.00006 0.00196 -0.92325 D91 1.17214 0.00000 0.00179 0.00010 0.00188 1.17402 D92 -2.99558 -0.00001 0.00152 0.00006 0.00158 -2.99400 D93 -1.00614 -0.00001 -0.00015 -0.00057 -0.00072 -1.00687 D94 1.10379 -0.00001 0.00017 -0.00053 -0.00036 1.10343 D95 -3.08995 -0.00001 0.00001 -0.00052 -0.00052 -3.09047 D96 -3.13108 0.00000 -0.00003 -0.00047 -0.00050 -3.13157 D97 -1.02114 0.00000 0.00029 -0.00043 -0.00013 -1.02128 D98 1.06830 0.00001 0.00013 -0.00042 -0.00029 1.06801 D99 1.12086 0.00000 0.00020 -0.00048 -0.00028 1.12058 D100 -3.05240 0.00000 0.00052 -0.00044 0.00008 -3.05231 D101 -0.96295 0.00000 0.00036 -0.00043 -0.00007 -0.96302 D102 3.13177 0.00001 -0.00005 0.00006 0.00001 3.13178 D103 -0.00354 -0.00001 -0.00077 0.00044 -0.00033 -0.00386 D104 -3.13637 -0.00004 -0.00319 -0.00287 -0.00606 3.14075 D105 -1.01313 -0.00004 -0.00325 -0.00289 -0.00614 -1.01927 D106 1.02376 -0.00006 -0.00328 -0.00302 -0.00630 1.01747 D107 -1.05437 -0.00001 -0.00096 -0.00092 -0.00188 -1.05625 D108 1.04993 -0.00001 -0.00098 -0.00090 -0.00188 1.04804 D109 3.13963 -0.00001 -0.00080 -0.00098 -0.00178 3.13785 D110 -3.13954 -0.00001 -0.00082 -0.00089 -0.00172 -3.14126 D111 -1.03525 -0.00001 -0.00085 -0.00087 -0.00172 -1.03696 D112 1.05446 -0.00001 -0.00066 -0.00095 -0.00161 1.05284 D113 1.03067 0.00000 -0.00077 -0.00088 -0.00166 1.02901 D114 3.13496 0.00000 -0.00080 -0.00086 -0.00166 3.13330 D115 -1.05852 0.00000 -0.00061 -0.00094 -0.00155 -1.06007 D116 -0.18801 0.00003 -0.00039 0.00152 0.00113 -0.18687 D117 2.95159 0.00000 0.00018 0.00119 0.00137 2.95296 D118 -2.97149 -0.00001 -0.00054 0.00021 -0.00033 -2.97181 D119 0.16811 -0.00003 0.00004 -0.00012 -0.00009 0.16802 D120 2.58545 -0.00001 -0.00880 -0.01162 -0.02043 2.56503 D121 -1.64628 -0.00002 -0.00921 -0.01233 -0.02154 -1.66782 D122 0.45633 0.00000 -0.00885 -0.01180 -0.02065 0.43569 D123 -0.55813 -0.00003 -0.00824 -0.01195 -0.02019 -0.57831 D124 1.49333 -0.00004 -0.00864 -0.01266 -0.02131 1.47202 D125 -2.68724 -0.00002 -0.00828 -0.01213 -0.02041 -2.70765 Item Value Threshold Converged? Maximum Force 0.000188 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.045102 0.001800 NO RMS Displacement 0.006074 0.001200 NO Predicted change in Energy=-3.192216D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.101049 0.093564 -0.005545 2 6 0 -0.000129 0.227474 1.534228 3 6 0 1.420380 0.186224 2.134907 4 6 0 2.358074 1.138859 1.427063 5 6 0 2.078928 1.642478 0.214535 6 6 0 0.840505 1.316926 -0.587666 7 8 0 1.107769 1.232239 -1.980059 8 6 0 2.023865 0.206387 -2.430889 9 6 0 1.257605 -0.794087 -3.326400 10 6 0 1.672334 -2.260302 -3.146061 11 1 0 1.135036 -2.902881 -3.852796 12 1 0 2.744748 -2.412496 -3.310753 13 1 0 1.426023 -2.611624 -2.137856 14 1 0 0.194701 -0.692312 -3.088764 15 1 0 1.368129 -0.495367 -4.378132 16 6 0 3.174588 0.929263 -3.146304 17 6 0 4.272409 0.015186 -3.700843 18 1 0 4.719231 -0.601226 -2.911038 19 1 0 3.893663 -0.658620 -4.476985 20 1 0 5.076104 0.611259 -4.147190 21 1 0 2.738076 1.526585 -3.957954 22 1 0 3.619467 1.643241 -2.442660 23 1 0 2.428985 -0.325171 -1.557343 24 1 0 0.163840 2.184574 -0.520339 25 1 0 2.778241 2.338686 -0.240938 26 6 0 3.641771 1.558964 2.067869 27 8 0 4.448253 2.331197 1.586201 28 8 0 3.815749 0.963964 3.271368 29 6 0 5.038543 1.297892 3.966517 30 6 0 5.040531 0.537221 5.279035 31 1 0 4.183450 0.821445 5.898164 32 1 0 4.998135 -0.542951 5.106241 33 1 0 5.956610 0.761167 5.836333 34 1 0 5.888335 1.027910 3.331400 35 1 0 5.072167 2.381698 4.117199 36 1 0 1.809720 -0.841723 2.078807 37 1 0 1.377811 0.428483 3.203242 38 1 0 -0.428334 1.216746 1.763507 39 7 0 -0.927747 -0.767010 2.071384 40 1 0 -0.652358 -1.702204 1.772751 41 1 0 -0.900693 -0.750483 3.089771 42 1 0 0.672671 -0.813819 -0.224218 43 7 0 -1.184327 -0.096031 -0.652667 44 1 0 -1.814655 0.694286 -0.686357 45 6 0 -1.714130 -1.345801 -0.828919 46 8 0 -1.069106 -2.373208 -0.634117 47 6 0 -3.164029 -1.377635 -1.282431 48 1 0 -3.313950 -2.246307 -1.926756 49 1 0 -3.806435 -1.493951 -0.401685 50 1 0 -3.467637 -0.470362 -1.814964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548893 0.000000 3 C 2.516099 1.542843 0.000000 4 C 2.870396 2.530460 1.512556 0.000000 5 C 2.521820 2.840124 2.498437 1.342303 0.000000 6 C 1.543462 2.529033 3.004521 2.528608 1.511027 7 O 2.491741 3.819320 4.257325 3.630491 2.434685 8 C 3.097135 4.451870 4.605550 3.983088 3.010591 9 C 3.626792 5.123591 5.550980 5.248117 4.376031 10 C 4.227584 5.557991 5.825598 5.739164 5.166296 11 H 4.984892 6.333068 6.743632 6.760799 6.172066 12 H 4.918728 6.162600 6.177581 5.933679 5.414221 13 H 3.690576 4.855779 5.107297 5.257708 4.904835 14 H 3.183176 4.717628 5.436989 5.331610 4.462437 15 H 4.590408 6.111516 6.548814 6.111545 5.115487 16 C 4.473187 5.699010 5.614316 4.650410 3.606160 17 C 5.573295 6.760593 6.497638 5.587732 4.773848 18 H 5.500202 6.536015 6.079806 5.236609 4.666327 19 H 5.911301 7.216749 7.109712 6.359776 5.531607 20 H 6.494028 7.628495 7.280776 6.224014 5.391764 21 H 4.962761 6.272920 6.376193 5.412314 4.225823 22 H 4.551955 5.560712 5.283275 4.101253 3.071473 23 H 2.828905 3.970368 3.861543 3.324920 2.670905 24 H 2.154362 2.842248 3.552834 3.114572 2.121667 25 H 3.501905 3.915070 3.481597 2.097225 1.086830 26 C 4.356966 3.914214 2.612180 1.494991 2.425757 27 O 5.141871 4.921021 3.751000 2.411605 2.823030 28 O 5.029389 4.256876 2.763008 2.357300 3.580664 29 C 6.450313 5.696493 4.204962 3.695812 4.791182 30 C 7.247214 6.287112 4.807726 4.732360 5.970079 31 H 7.214540 6.074460 4.711705 4.839782 6.116105 32 H 7.107529 6.191565 4.707531 4.830606 6.101365 33 H 8.298243 7.367202 5.882898 5.703838 6.886053 34 H 6.745435 6.208425 4.701346 4.012674 4.960254 35 H 6.851612 6.086099 4.699482 4.018430 4.973601 36 H 2.852865 2.171474 1.100639 2.155961 3.117569 37 H 3.469670 2.173645 1.096286 2.149502 3.301169 38 H 2.161326 1.102084 2.148874 2.807727 2.977739 39 N 2.472376 1.462194 2.535033 3.852805 4.277104 40 H 2.637184 2.050842 2.827289 4.153775 4.590736 41 H 3.361084 2.046248 2.678912 4.117496 4.782404 42 H 1.094492 2.151530 2.669199 3.062722 2.864168 43 N 1.451518 2.507886 3.825537 4.289387 3.797801 44 H 2.119975 2.905411 4.322396 4.698495 4.107391 45 C 2.458575 3.316242 4.577829 5.276916 4.940233 46 O 2.801666 3.550772 4.518377 5.322466 5.172627 47 C 3.802052 4.529924 5.927956 6.645880 6.233024 48 H 4.563799 5.392533 6.695386 7.408057 6.985049 49 H 4.236219 4.604240 6.047882 6.948178 6.697343 50 H 4.040734 4.871106 6.318647 6.858516 6.272746 6 7 8 9 10 6 C 0.000000 7 O 1.420338 0.000000 8 C 2.455832 1.447360 0.000000 9 C 3.482961 2.437434 1.545977 0.000000 10 C 4.475923 3.725069 2.592220 1.534375 0.000000 11 H 5.343650 4.539505 3.532618 2.176954 1.095934 12 H 4.994991 4.211240 2.855238 2.197974 1.095609 13 H 4.263734 3.860242 2.895595 2.178173 1.095707 14 H 3.272551 2.401419 2.141565 1.093889 2.155290 15 H 4.234433 2.967012 2.171222 1.098904 2.173830 16 C 3.484947 2.392418 1.535751 2.584027 3.525634 17 C 4.812938 3.802271 2.589458 3.143911 3.499431 18 H 4.911403 4.155836 2.854431 3.491787 3.477262 19 H 5.324600 4.191801 2.903600 2.879410 3.044839 20 H 5.577497 4.563962 3.525020 4.150859 4.564402 21 H 3.873445 2.580040 2.141249 2.824213 4.016901 22 H 3.357100 2.586803 2.147239 3.507131 4.418569 23 H 2.481940 2.085624 1.099890 2.172919 2.615583 24 H 1.102371 1.982102 3.320108 4.235885 5.378373 25 H 2.217890 2.653158 3.148280 4.652599 5.550987 26 C 3.867498 4.786819 4.968491 6.349743 6.756518 27 O 4.332469 5.008468 5.150678 6.639374 7.154152 28 O 4.885571 5.914610 6.024990 7.291460 7.494899 29 C 6.193906 7.128609 7.155869 8.476940 8.636022 30 C 7.257158 8.285175 8.285689 9.494021 9.494900 31 H 7.313465 8.467288 8.626426 9.811376 9.879316 32 H 7.291475 8.276588 8.137329 9.228439 9.061498 33 H 8.231109 9.210274 9.171762 10.414180 10.400370 34 H 6.397125 7.148928 6.986630 8.312018 8.399078 35 H 6.416889 7.363034 7.543313 8.946713 9.266174 36 H 3.564999 4.611772 4.634840 5.433540 5.415762 37 H 3.930523 5.252196 5.675398 6.644197 6.901446 38 H 2.673575 4.046498 4.962567 5.726517 6.372326 39 N 3.813142 4.955252 5.470830 5.823450 6.017648 40 H 4.112828 5.078640 5.336242 5.520324 5.469038 41 H 4.563934 5.802438 6.320311 6.769594 6.912715 42 H 2.168026 2.731051 2.781357 3.156909 3.410104 43 N 2.469943 2.963103 3.680493 3.687704 4.365959 44 H 2.728973 3.240929 4.244488 4.315537 5.190263 45 C 3.697902 3.991808 4.352954 3.920843 4.203998 46 O 4.155221 4.421492 4.410122 3.893018 3.719960 47 C 4.876438 5.054343 5.544577 4.906035 5.257625 48 H 5.634651 5.626253 5.895942 4.996705 5.133218 49 H 5.434120 5.837189 6.403219 5.889674 6.175419 50 H 4.822940 4.884716 5.567221 4.971634 5.603125 11 12 13 14 15 11 H 0.000000 12 H 1.767897 0.000000 13 H 1.763667 1.776056 0.000000 14 H 2.520831 3.084000 2.470655 0.000000 15 H 2.475164 2.590321 3.082326 1.754477 0.000000 16 C 4.398208 3.373301 4.075822 3.393014 2.609649 17 C 4.287344 2.894747 4.176718 4.183646 3.025596 18 H 4.362451 2.709069 3.935063 4.528935 3.659707 19 H 3.610588 2.399205 3.921096 3.951027 2.532736 20 H 5.288465 3.908701 5.267588 5.162136 3.876472 21 H 4.711791 3.991902 4.707336 3.485363 2.478224 22 H 5.369182 4.238836 4.796663 4.195388 3.658992 23 H 3.686190 2.744281 2.563356 2.733508 3.018482 24 H 6.158790 5.964944 5.216606 3.856713 4.849223 25 H 6.574167 5.656732 5.471047 4.896094 5.209285 26 C 7.825985 6.745866 6.323880 6.598590 7.137272 27 O 8.243522 7.027425 6.887231 7.006397 7.283536 28 O 8.537706 7.474747 6.910522 7.503766 8.163047 29 C 9.696675 8.484523 8.099258 8.786393 9.290904 30 C 10.510829 9.367812 8.831204 9.747506 10.383335 31 H 10.874036 9.865718 9.163350 9.948188 10.736028 32 H 10.037786 8.911720 8.337646 9.500179 10.155420 33 H 11.425937 10.200852 9.771879 10.722385 11.268023 34 H 9.468772 8.113984 7.941738 8.751865 9.065844 35 H 10.341595 9.141972 8.795075 9.228494 9.704022 36 H 6.315653 5.691130 4.589119 5.416123 6.481282 37 H 7.806702 7.236837 6.145885 6.499636 7.637462 38 H 7.138509 6.999141 5.771975 5.251401 6.624073 39 N 6.626683 6.720286 5.163385 5.281344 6.851357 40 H 6.023552 6.155230 4.521013 5.037034 6.585756 41 H 7.548261 7.551042 6.017104 6.275155 7.809111 42 H 4.212427 4.046724 2.731603 2.906689 4.223752 43 N 4.847543 5.279116 3.917643 2.862139 4.533607 44 H 5.627311 6.109641 4.851586 3.425161 5.017429 45 C 4.436900 5.213342 3.629902 3.029453 4.777078 46 O 3.936837 4.659550 2.922968 3.232323 4.846034 47 C 5.235944 6.332351 4.829396 3.874735 5.558976 48 H 4.892259 6.216984 4.758715 4.009463 5.567485 49 H 6.189780 7.226645 5.625131 4.885909 6.601924 50 H 5.590573 6.678548 5.351371 3.883883 5.473124 16 17 18 19 20 16 C 0.000000 17 C 1.532404 0.000000 18 H 2.187160 1.096999 0.000000 19 H 2.192978 1.095381 1.771171 0.000000 20 H 2.172247 1.095652 1.767923 1.766217 0.000000 21 H 1.098231 2.169012 3.090079 2.525846 2.517937 22 H 1.096722 2.158685 2.542930 3.084190 2.468238 23 H 2.157389 2.847569 2.674681 3.283410 3.819875 24 H 4.187614 5.630470 5.850445 6.135991 6.305530 25 H 3.253416 4.427430 4.420402 5.307740 4.850049 26 C 5.272796 6.004914 5.533249 6.914929 6.448442 27 O 5.097475 5.774744 5.375657 6.782979 6.018650 28 O 6.449714 7.051273 6.441136 7.916806 7.533120 29 C 7.362231 7.811575 7.142084 8.742506 8.142795 30 C 8.638390 9.027776 8.275058 9.895720 9.426583 31 H 9.101200 9.633219 8.939412 10.484192 10.087128 32 H 8.578884 8.854543 8.022341 9.647355 9.325464 33 H 9.405088 9.713432 8.938888 10.613014 10.023397 34 H 7.023875 7.286239 6.556594 8.233710 7.534098 35 H 7.646493 8.207422 7.643200 9.191975 8.451899 36 H 5.683401 6.340622 5.781145 6.881479 7.179377 37 H 6.617849 7.497727 7.043423 8.154581 8.230408 38 H 6.096716 7.307521 7.187059 7.819233 8.099493 39 N 6.850604 7.808461 7.532621 8.132582 8.753086 40 H 6.765149 7.560621 7.211380 7.798370 8.556464 41 H 7.636629 8.570862 8.222866 8.958242 9.484200 42 H 4.223330 5.072700 4.861979 5.337125 6.067188 43 N 5.125388 6.251377 6.340935 6.381842 7.204509 44 H 5.567684 6.826467 7.022764 6.984563 7.711473 45 C 5.869051 6.777824 6.802775 6.725173 7.806938 46 O 5.935178 6.606135 6.467544 6.506652 7.681948 47 C 6.998133 7.942876 8.087086 7.780307 8.947755 48 H 7.326163 8.112619 8.258759 7.808592 9.137232 49 H 7.882866 8.856052 8.932009 8.751991 9.867127 50 H 6.917411 7.981267 8.260951 7.830105 8.922146 21 22 23 24 25 21 H 0.000000 22 H 1.756865 0.000000 23 H 3.047536 2.464890 0.000000 24 H 4.344749 3.991206 3.536252 0.000000 25 H 3.804909 2.457414 2.991828 2.633801 0.000000 26 C 6.093296 4.511371 4.261804 4.380207 2.585389 27 O 5.857453 4.170358 4.584278 4.776526 2.475365 28 O 7.330827 5.757609 5.186659 5.404014 3.911851 29 C 8.254798 6.573476 6.321167 6.684371 4.888240 30 C 9.570899 7.928889 7.368851 7.754265 6.231640 31 H 9.986461 8.400165 7.744512 7.694970 6.478056 32 H 9.568202 7.979102 7.145021 7.903683 6.467154 33 H 10.337934 8.647659 8.263820 8.717198 7.037316 34 H 7.956601 6.234274 6.139849 6.995971 4.914511 35 H 8.449100 6.759246 6.820116 6.755538 4.925170 36 H 6.550818 5.467531 3.724500 4.315432 4.053918 37 H 7.371491 6.194907 4.933166 4.292160 4.180007 38 H 6.546547 5.853071 4.644333 2.550160 3.944449 39 N 7.419688 6.845661 4.962916 4.076817 5.359714 40 H 7.400075 6.870967 4.741352 4.586009 5.670339 41 H 8.252037 7.534558 5.732654 4.772912 5.845609 42 H 4.866639 4.431957 2.258459 3.055643 3.791041 43 N 5.379875 5.413463 3.731885 2.652588 4.668974 44 H 5.667754 5.789197 4.450437 2.482531 4.898688 45 C 6.153342 6.323433 4.328706 4.010679 5.839741 46 O 6.383645 6.433150 4.157336 4.722974 6.095787 47 C 7.101251 7.515827 5.697812 4.934048 7.085642 48 H 7.415356 7.966619 6.067003 5.805664 7.808901 49 H 8.037494 8.315743 6.448414 5.413751 7.620557 50 H 6.862294 7.422154 5.904033 4.681064 7.027041 26 27 28 29 30 26 C 0.000000 27 O 1.216043 0.000000 28 O 1.353774 2.260348 0.000000 29 C 2.371496 2.661215 1.445671 0.000000 30 C 3.648572 4.148032 2.390173 1.517013 0.000000 31 H 3.938085 4.576297 2.656233 2.165513 1.094849 32 H 3.935667 4.577530 2.652468 2.165481 1.094726 33 H 4.494027 4.775328 3.347157 2.151077 1.095414 34 H 2.631650 2.611152 2.074441 1.094720 2.180098 35 H 2.631098 2.607253 2.074605 1.094747 2.180128 36 H 3.019906 4.155952 2.950739 4.308910 4.751957 37 H 2.773549 3.957620 2.496982 3.839195 4.211444 38 H 4.095792 5.005451 4.511074 5.894623 6.536756 39 N 5.127442 6.223798 5.190086 6.591811 6.900028 40 H 5.400172 6.505333 5.414636 6.797025 7.051102 41 H 5.197289 6.353636 5.021666 6.343425 6.461362 42 H 4.438391 5.236770 5.025790 6.409557 7.154670 43 N 5.782002 6.529159 6.443788 7.874262 8.621772 44 H 6.173007 6.860613 6.887508 8.305414 9.088682 45 C 6.746460 7.571531 7.261331 8.693901 9.299372 46 O 6.704854 7.583039 7.088818 8.482110 8.986859 47 C 8.134312 8.940432 8.656643 10.099113 10.678685 48 H 8.878016 9.671929 9.389299 10.819249 11.378436 49 H 8.419902 9.312535 8.810808 10.252278 10.708176 50 H 8.350942 9.059689 8.998654 10.435868 11.123352 31 32 33 34 35 31 H 0.000000 32 H 1.775508 0.000000 33 H 1.775261 1.775509 0.000000 34 H 3.088291 2.531822 2.520020 0.000000 35 H 2.529040 3.088245 2.522653 1.765319 0.000000 36 H 4.794603 4.406883 5.821079 4.658286 5.018869 37 H 3.910068 4.203788 5.292376 4.551985 4.277690 38 H 6.206464 6.611881 7.587027 6.511088 6.095285 39 N 6.579648 6.661579 7.994031 7.160193 7.078043 40 H 6.839070 6.662139 8.139985 7.256968 7.412482 41 H 6.017186 6.237418 7.539979 7.022248 6.822113 42 H 7.244530 6.869993 8.193343 6.575526 6.958074 43 N 8.518696 8.460946 9.686841 8.195035 8.248302 44 H 8.907825 9.027683 10.146059 8.694236 8.564451 45 C 9.205001 8.995843 10.378109 8.985558 9.187609 46 O 8.970276 8.550612 10.052448 8.700513 9.104909 47 C 10.506300 10.398690 11.765939 10.441235 10.541514 48 H 11.262836 11.020673 12.460086 11.092825 11.325846 49 H 10.434913 10.428906 11.803197 10.690382 10.689739 50 H 10.940760 10.935156 12.201452 10.782583 10.782071 36 37 38 39 40 36 H 0.000000 37 H 1.750521 0.000000 38 H 3.057057 2.440565 0.000000 39 N 2.738496 2.833003 2.068693 0.000000 40 H 2.626009 3.272265 2.927549 1.019612 0.000000 41 H 2.894255 2.567960 2.419109 1.018880 1.643772 42 H 2.568575 3.713222 3.047369 2.798807 2.555937 43 N 4.120840 4.659153 2.851808 2.817180 2.957268 44 H 4.810566 5.038995 2.862985 3.244554 3.625094 45 C 4.596355 5.382054 3.865307 3.060254 2.832502 46 O 4.241820 5.344362 4.364283 3.149539 2.533168 47 C 6.026881 6.634127 4.846915 4.076996 3.968371 48 H 6.653524 7.448759 5.825595 4.885428 4.589823 49 H 6.174093 6.600580 4.842261 3.864111 3.836631 50 H 6.568855 7.033398 4.988903 4.652176 4.723867 41 42 43 44 45 41 H 0.000000 42 H 3.669061 0.000000 43 N 3.809803 2.036475 0.000000 44 H 4.145097 2.945292 1.011459 0.000000 45 C 4.046260 2.519025 1.368825 2.047532 0.000000 46 O 4.065581 2.373500 2.280166 3.157229 1.228645 47 C 4.963080 4.019698 2.440969 2.543417 1.519504 48 H 5.764274 4.565502 3.283639 3.526126 2.139061 49 H 4.602863 4.533923 2.982049 2.972643 2.140611 50 H 5.542932 4.448661 2.589317 2.315709 2.193961 46 47 48 49 50 46 O 0.000000 47 C 2.408356 0.000000 48 H 2.593520 1.091889 0.000000 49 H 2.884456 1.096325 1.770430 0.000000 50 H 3.281490 1.094949 1.786084 1.777604 0.000000 Stoichiometry C16H28N2O4 Framework group C1[X(C16H28N2O4)] Deg. of freedom 144 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.974196 -1.023047 -0.431831 2 6 0 -0.134453 -2.104629 -0.443958 3 6 0 -1.433780 -1.496304 0.123540 4 6 0 -1.765372 -0.171641 -0.526953 5 6 0 -0.850064 0.535508 -1.208077 6 6 0 0.592729 0.125146 -1.390167 7 8 0 1.477016 1.236075 -1.355038 8 6 0 1.546222 2.005938 -0.131366 9 6 0 2.965089 1.871911 0.467717 10 6 0 3.005779 1.776629 1.998591 11 1 0 4.041421 1.746488 2.355813 12 1 0 2.514423 2.628489 2.481564 13 1 0 2.518039 0.857859 2.342893 14 1 0 3.411703 0.968555 0.042187 15 1 0 3.583297 2.712723 0.123561 16 6 0 1.156682 3.445952 -0.496263 17 6 0 1.158253 4.436559 0.672906 18 1 0 0.483788 4.112632 1.475137 19 1 0 2.156906 4.560997 1.105418 20 1 0 0.820433 5.423409 0.337559 21 1 0 1.846449 3.788404 -1.279245 22 1 0 0.159104 3.425089 -0.951456 23 1 0 0.811031 1.611594 0.585394 24 1 0 0.704831 -0.244757 -2.422555 25 1 0 -1.146430 1.472150 -1.672910 26 6 0 -3.144827 0.397096 -0.433996 27 8 0 -3.509722 1.442314 -0.937115 28 8 0 -3.962471 -0.396393 0.297126 29 6 0 -5.319459 0.076182 0.455940 30 6 0 -6.063628 -0.944620 1.295883 31 1 0 -6.076578 -1.922606 0.803879 32 1 0 -5.595957 -1.059254 2.279025 33 1 0 -7.099435 -0.619958 1.442959 34 1 0 -5.294446 1.062313 0.930631 35 1 0 -5.766566 0.200041 -0.535637 36 1 0 -1.331474 -1.369819 1.212090 37 1 0 -2.263425 -2.199224 -0.015867 38 1 0 -0.328961 -2.382444 -1.492564 39 7 0 0.328601 -3.315221 0.232843 40 1 0 0.651904 -3.090469 1.173360 41 1 0 -0.441204 -3.976491 0.323615 42 1 0 1.049222 -0.634267 0.588530 43 7 0 2.292160 -1.546018 -0.742278 44 1 0 2.472655 -1.829185 -1.696367 45 6 0 3.110267 -2.039501 0.237956 46 8 0 2.871448 -1.897908 1.434820 47 6 0 4.340732 -2.781269 -0.256646 48 1 0 5.159159 -2.617264 0.447273 49 1 0 4.120754 -3.855114 -0.276513 50 1 0 4.653676 -2.473399 -1.259738 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3303353 0.1746834 0.1302887 Standard basis: 6-31G(d) (6D, 7F) There are 386 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 386 basis functions, 728 primitive gaussians, 386 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1969.1522818637 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 386 RedAO= T NBF= 386 NBsUse= 386 1.00D-06 NBFU= 386 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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) = -1036.97376309 A.U. after 9 cycles Convg = 0.8307D-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 0.000080336 -0.000019550 0.000123332 2 6 0.000016859 -0.000015123 -0.000150653 3 6 -0.000030357 0.000012052 0.000007072 4 6 0.000087830 -0.000009091 0.000074717 5 6 -0.000115903 -0.000005564 -0.000016560 6 6 0.000103782 0.000067325 0.000028139 7 8 -0.000068801 -0.000063139 -0.000012796 8 6 0.000090177 0.000081647 0.000026038 9 6 -0.000039465 -0.000012006 -0.000058324 10 6 -0.000018980 0.000007492 -0.000011076 11 1 -0.000018134 0.000003184 0.000010186 12 1 0.000038794 0.000019403 -0.000005291 13 1 0.000006719 -0.000021999 -0.000000580 14 1 0.000009937 -0.000005341 -0.000017571 15 1 0.000034138 -0.000024042 -0.000006160 16 6 -0.000047050 0.000018674 0.000004111 17 6 -0.000001349 -0.000015796 -0.000006352 18 1 -0.000005769 -0.000007192 0.000014045 19 1 -0.000016119 -0.000008377 -0.000001777 20 1 0.000012532 -0.000001876 -0.000006414 21 1 0.000012504 0.000012337 -0.000012331 22 1 0.000003958 -0.000000323 0.000001504 23 1 0.000017774 -0.000005922 -0.000011764 24 1 0.000017937 0.000002174 -0.000000515 25 1 0.000019092 0.000015248 0.000003862 26 6 -0.000117595 0.000057031 -0.000073879 27 8 -0.000000322 -0.000036890 0.000014338 28 8 0.000091252 -0.000044471 0.000018442 29 6 -0.000076898 -0.000005594 0.000027737 30 6 -0.000013282 0.000016602 0.000015495 31 1 -0.000004799 -0.000004835 0.000007375 32 1 -0.000000446 -0.000014908 -0.000012793 33 1 0.000012828 -0.000002434 0.000001681 34 1 0.000025108 -0.000022507 -0.000001135 35 1 0.000010951 0.000018756 -0.000021766 36 1 0.000003788 -0.000008072 -0.000000775 37 1 -0.000000912 0.000000618 0.000019562 38 1 -0.000021950 0.000035272 -0.000047367 39 7 0.000005058 -0.000010889 0.000135415 40 1 -0.000032308 0.000017098 -0.000067263 41 1 0.000039296 -0.000048454 -0.000023482 42 1 -0.000004501 0.000029819 -0.000021084 43 7 -0.000165544 -0.000053105 0.000172586 44 1 0.000037624 0.000012445 -0.000071855 45 6 0.000004299 0.000074937 -0.000073886 46 8 -0.000002511 -0.000030822 0.000039405 47 6 0.000010236 0.000036131 0.000027804 48 1 -0.000013050 -0.000013395 -0.000030384 49 1 0.000017625 -0.000031125 -0.000000710 50 1 0.000005610 0.000004600 -0.000008305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000172586 RMS 0.000044344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000130371 RMS 0.000026786 Search for a local minimum. Step number 16 out of a maximum of 277 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 DE= -3.54D-06 DEPred=-3.19D-06 R= 1.11D+00 SS= 1.41D+00 RLast= 5.56D-02 DXNew= 1.4964D+00 1.6688D-01 Trust test= 1.11D+00 RLast= 5.56D-02 DXMaxT set to 8.90D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00045 0.00216 0.00243 0.00272 0.00312 Eigenvalues --- 0.00336 0.00373 0.00473 0.00571 0.00711 Eigenvalues --- 0.01232 0.01262 0.01359 0.01377 0.01609 Eigenvalues --- 0.01738 0.01820 0.02061 0.02151 0.02533 Eigenvalues --- 0.03095 0.03189 0.03255 0.03448 0.03853 Eigenvalues --- 0.04102 0.04271 0.04482 0.04546 0.04718 Eigenvalues --- 0.04763 0.04864 0.04950 0.05251 0.05301 Eigenvalues --- 0.05306 0.05377 0.05475 0.05497 0.05530 Eigenvalues --- 0.05547 0.05560 0.05638 0.05766 0.05869 Eigenvalues --- 0.05940 0.06360 0.06960 0.07448 0.07774 Eigenvalues --- 0.08024 0.08626 0.08716 0.09276 0.09456 Eigenvalues --- 0.11274 0.12237 0.12467 0.12624 0.13659 Eigenvalues --- 0.15331 0.15382 0.15825 0.15916 0.15961 Eigenvalues --- 0.15982 0.16000 0.16000 0.16002 0.16003 Eigenvalues --- 0.16009 0.16010 0.16044 0.16068 0.16135 Eigenvalues --- 0.16168 0.16525 0.17151 0.17868 0.19181 Eigenvalues --- 0.20356 0.21705 0.21895 0.21978 0.22204 Eigenvalues --- 0.23020 0.24454 0.24775 0.24881 0.25021 Eigenvalues --- 0.25227 0.26591 0.27067 0.27532 0.27782 Eigenvalues --- 0.28082 0.28245 0.28779 0.28992 0.29158 Eigenvalues --- 0.29855 0.30489 0.30740 0.30787 0.31416 Eigenvalues --- 0.31677 0.31750 0.31867 0.31897 0.31964 Eigenvalues --- 0.31979 0.32014 0.32033 0.32035 0.32087 Eigenvalues --- 0.32109 0.32123 0.32136 0.32152 0.32180 Eigenvalues --- 0.32190 0.32204 0.32214 0.32235 0.32266 Eigenvalues --- 0.32337 0.32675 0.33110 0.33739 0.37239 Eigenvalues --- 0.39087 0.39648 0.40142 0.42091 0.44108 Eigenvalues --- 0.44399 0.44580 0.45752 0.48026 0.49634 Eigenvalues --- 0.50896 0.54670 0.99489 1.00793 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-5.40488704D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.25348 -0.01754 -0.28401 -0.01384 0.06191 Iteration 1 RMS(Cart)= 0.00493100 RMS(Int)= 0.00002051 Iteration 2 RMS(Cart)= 0.00002388 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92698 -0.00011 0.00006 -0.00008 -0.00002 2.92696 R2 2.91672 0.00005 -0.00002 0.00013 0.00010 2.91682 R3 2.06829 -0.00002 -0.00003 -0.00003 -0.00006 2.06823 R4 2.74297 0.00007 -0.00002 0.00006 0.00003 2.74300 R5 2.91555 -0.00002 0.00017 0.00000 0.00017 2.91572 R6 2.08264 0.00003 -0.00009 0.00006 -0.00003 2.08261 R7 2.76315 0.00004 -0.00019 -0.00005 -0.00024 2.76291 R8 2.85832 -0.00001 0.00016 -0.00004 0.00013 2.85844 R9 2.07991 0.00001 -0.00012 0.00001 -0.00011 2.07980 R10 2.07168 0.00002 -0.00008 0.00006 -0.00002 2.07166 R11 2.53659 0.00004 -0.00001 0.00001 0.00000 2.53659 R12 2.82512 -0.00008 -0.00040 -0.00020 -0.00060 2.82452 R13 2.85543 -0.00005 0.00005 -0.00008 -0.00003 2.85540 R14 2.05381 0.00002 -0.00013 0.00005 -0.00008 2.05373 R15 2.68405 0.00009 0.00008 0.00017 0.00026 2.68431 R16 2.08318 -0.00001 -0.00003 -0.00004 -0.00007 2.08311 R17 2.73511 0.00006 0.00031 0.00017 0.00048 2.73560 R18 2.92147 0.00007 -0.00023 0.00005 -0.00018 2.92130 R19 2.90215 -0.00004 -0.00005 -0.00005 -0.00010 2.90205 R20 2.07849 0.00000 -0.00013 -0.00001 -0.00015 2.07834 R21 2.89955 0.00000 0.00003 0.00007 0.00010 2.89965 R22 2.06715 -0.00001 -0.00007 0.00001 -0.00006 2.06709 R23 2.07663 0.00000 -0.00007 0.00001 -0.00007 2.07656 R24 2.07101 0.00000 -0.00009 0.00002 -0.00007 2.07094 R25 2.07040 0.00004 -0.00011 0.00004 -0.00007 2.07033 R26 2.07059 0.00001 -0.00007 0.00003 -0.00005 2.07054 R27 2.89582 0.00002 -0.00008 0.00006 -0.00002 2.89580 R28 2.07536 0.00001 -0.00007 0.00002 -0.00005 2.07531 R29 2.07250 0.00000 -0.00013 0.00001 -0.00012 2.07238 R30 2.07303 0.00001 -0.00011 0.00003 -0.00008 2.07295 R31 2.06997 0.00001 -0.00008 0.00002 -0.00005 2.06992 R32 2.07048 0.00001 -0.00008 0.00003 -0.00005 2.07043 R33 2.29799 -0.00003 0.00014 0.00002 0.00016 2.29815 R34 2.55826 0.00005 -0.00007 0.00008 0.00000 2.55827 R35 2.73192 -0.00003 0.00002 -0.00004 -0.00002 2.73190 R36 2.86674 0.00000 0.00000 0.00001 0.00001 2.86675 R37 2.06872 0.00003 -0.00006 0.00007 0.00001 2.06873 R38 2.06877 0.00002 -0.00018 0.00001 -0.00017 2.06860 R39 2.06896 0.00001 -0.00008 0.00002 -0.00006 2.06891 R40 2.06873 0.00001 -0.00011 0.00004 -0.00007 2.06866 R41 2.07003 0.00001 -0.00010 0.00003 -0.00007 2.06996 R42 1.92679 -0.00001 -0.00002 -0.00003 -0.00005 1.92674 R43 1.92541 -0.00002 -0.00001 -0.00003 -0.00004 1.92537 R44 1.91138 -0.00001 -0.00003 -0.00006 -0.00009 1.91129 R45 2.58670 -0.00004 0.00000 -0.00021 -0.00021 2.58649 R46 2.32180 0.00003 0.00007 0.00005 0.00012 2.32192 R47 2.87145 -0.00002 0.00006 -0.00007 -0.00002 2.87143 R48 2.06337 0.00003 -0.00003 0.00011 0.00008 2.06345 R49 2.07175 -0.00001 -0.00014 -0.00003 -0.00017 2.07158 R50 2.06915 0.00001 -0.00012 0.00000 -0.00012 2.06903 A1 1.91527 0.00003 -0.00044 0.00016 -0.00028 1.91499 A2 1.88011 0.00001 -0.00011 0.00005 -0.00006 1.88005 A3 1.97866 -0.00004 0.00028 0.00012 0.00040 1.97905 A4 1.90873 -0.00002 0.00034 -0.00007 0.00026 1.90900 A5 1.93868 0.00001 -0.00025 -0.00014 -0.00039 1.93829 A6 1.83914 0.00002 0.00023 -0.00012 0.00011 1.83924 A7 1.90137 0.00002 -0.00032 0.00010 -0.00022 1.90115 A8 1.88578 -0.00002 -0.00009 -0.00007 -0.00016 1.88562 A9 1.92606 0.00001 0.00012 0.00008 0.00020 1.92627 A10 1.87626 0.00000 0.00004 -0.00008 -0.00004 1.87622 A11 2.00743 -0.00004 0.00022 -0.00020 0.00001 2.00744 A12 1.86251 0.00003 0.00003 0.00017 0.00020 1.86271 A13 1.95169 -0.00001 0.00025 0.00004 0.00029 1.95197 A14 1.90797 0.00000 -0.00001 0.00003 0.00002 1.90798 A15 1.91532 0.00001 -0.00026 -0.00004 -0.00030 1.91502 A16 1.92311 0.00000 0.00029 -0.00001 0.00028 1.92339 A17 1.91871 0.00000 -0.00022 -0.00002 -0.00024 1.91848 A18 1.84397 0.00000 -0.00007 -0.00001 -0.00007 1.84390 A19 2.12953 -0.00001 -0.00031 -0.00004 -0.00035 2.12918 A20 2.10449 0.00001 0.00007 0.00004 0.00011 2.10460 A21 2.04916 0.00000 0.00024 0.00000 0.00024 2.04940 A22 2.17630 0.00002 -0.00001 0.00009 0.00008 2.17638 A23 2.07727 -0.00002 0.00037 -0.00001 0.00036 2.07763 A24 2.02961 0.00000 -0.00036 -0.00007 -0.00044 2.02917 A25 1.94249 -0.00003 0.00007 0.00008 0.00015 1.94264 A26 1.99613 0.00002 0.00017 0.00017 0.00034 1.99647 A27 1.88255 -0.00001 -0.00032 -0.00013 -0.00045 1.88210 A28 1.95959 0.00003 -0.00025 0.00008 -0.00017 1.95943 A29 1.87663 -0.00001 0.00038 -0.00011 0.00028 1.87691 A30 1.79498 -0.00001 -0.00005 -0.00014 -0.00020 1.79478 A31 2.05637 0.00013 0.00004 0.00021 0.00025 2.05662 A32 1.90222 0.00005 -0.00018 0.00006 -0.00012 1.90210 A33 1.86058 0.00005 -0.00018 0.00016 -0.00002 1.86056 A34 1.90528 -0.00002 -0.00005 0.00004 -0.00001 1.90527 A35 1.98904 -0.00011 0.00020 -0.00019 0.00001 1.98905 A36 1.90695 0.00002 -0.00012 -0.00005 -0.00017 1.90678 A37 1.89808 0.00001 0.00031 -0.00001 0.00030 1.89838 A38 2.00022 -0.00002 -0.00021 -0.00005 -0.00026 1.99996 A39 1.87084 0.00001 -0.00012 0.00012 0.00000 1.87083 A40 1.90564 0.00001 0.00004 -0.00007 -0.00002 1.90562 A41 1.90288 0.00001 0.00004 0.00005 0.00010 1.90297 A42 1.92310 -0.00002 0.00030 -0.00010 0.00019 1.92329 A43 1.85496 0.00000 -0.00005 0.00006 0.00001 1.85496 A44 1.93048 -0.00001 0.00019 -0.00001 0.00018 1.93066 A45 1.96021 -0.00004 0.00001 -0.00005 -0.00004 1.96017 A46 1.93240 0.00004 -0.00032 0.00013 -0.00019 1.93221 A47 1.87706 0.00002 -0.00016 0.00006 -0.00010 1.87696 A48 1.87042 -0.00002 0.00035 -0.00011 0.00024 1.87066 A49 1.89000 0.00000 -0.00004 -0.00003 -0.00007 1.88993 A50 2.00932 -0.00013 0.00053 -0.00013 0.00040 2.00972 A51 1.87808 0.00005 -0.00029 0.00009 -0.00020 1.87788 A52 1.88756 0.00004 -0.00006 0.00002 -0.00004 1.88753 A53 1.91956 0.00002 -0.00013 -0.00005 -0.00018 1.91938 A54 1.90699 0.00004 -0.00005 0.00005 0.00000 1.90700 A55 1.85596 -0.00002 -0.00004 0.00003 -0.00002 1.85594 A56 1.94598 -0.00002 0.00015 -0.00005 0.00010 1.94607 A57 1.95587 -0.00002 0.00017 -0.00006 0.00011 1.95598 A58 1.92667 0.00002 -0.00032 0.00010 -0.00022 1.92645 A59 1.88108 0.00001 -0.00001 -0.00002 -0.00003 1.88105 A60 1.87572 0.00000 -0.00001 0.00003 0.00002 1.87574 A61 1.87510 0.00000 0.00002 0.00000 0.00002 1.87512 A62 2.18724 0.00001 0.00010 -0.00007 0.00002 2.18727 A63 1.94754 0.00001 0.00001 0.00000 0.00001 1.94755 A64 2.14838 -0.00002 -0.00010 0.00007 -0.00003 2.14835 A65 2.02045 0.00004 -0.00010 0.00012 0.00002 2.02047 A66 1.87687 0.00001 0.00007 -0.00001 0.00005 1.87692 A67 1.89721 0.00000 -0.00006 -0.00005 -0.00010 1.89711 A68 1.89741 -0.00001 0.00008 0.00006 0.00014 1.89755 A69 1.95765 -0.00001 -0.00002 -0.00012 -0.00014 1.95751 A70 1.95766 0.00001 0.00003 0.00014 0.00018 1.95784 A71 1.87567 0.00000 -0.00010 -0.00002 -0.00012 1.87555 A72 1.93699 0.00001 -0.00006 0.00004 -0.00002 1.93697 A73 1.93708 -0.00002 0.00006 -0.00004 0.00002 1.93710 A74 1.91639 0.00000 -0.00003 -0.00002 -0.00005 1.91634 A75 1.89135 0.00000 -0.00001 0.00001 0.00000 1.89135 A76 1.89009 0.00000 0.00000 0.00002 0.00002 1.89012 A77 1.89063 0.00001 0.00004 -0.00001 0.00003 1.89067 A78 1.92290 -0.00003 0.00030 -0.00008 0.00022 1.92312 A79 1.91698 0.00002 0.00008 0.00016 0.00025 1.91722 A80 1.87596 0.00001 0.00025 0.00020 0.00046 1.87642 A81 2.05403 -0.00001 0.00003 0.00035 0.00037 2.05440 A82 2.11696 0.00004 0.00019 0.00024 0.00042 2.11738 A83 2.05772 -0.00001 0.00020 0.00055 0.00074 2.05847 A84 2.14108 0.00001 -0.00011 0.00000 -0.00012 2.14096 A85 2.01183 0.00000 0.00019 0.00015 0.00034 2.01217 A86 2.13027 -0.00001 -0.00007 -0.00015 -0.00022 2.13005 A87 1.90054 0.00002 -0.00020 -0.00007 -0.00027 1.90027 A88 1.89818 -0.00002 0.00035 -0.00022 0.00012 1.89831 A89 1.97401 0.00000 0.00010 0.00048 0.00058 1.97459 A90 1.88515 -0.00001 -0.00020 -0.00038 -0.00057 1.88458 A91 1.91149 -0.00001 -0.00003 -0.00013 -0.00016 1.91133 A92 1.89247 0.00002 -0.00003 0.00028 0.00025 1.89272 D1 -1.12648 0.00000 -0.00066 0.00038 -0.00027 -1.12675 D2 0.90686 0.00001 -0.00084 0.00030 -0.00053 0.90632 D3 2.93716 0.00003 -0.00079 0.00051 -0.00028 2.93688 D4 0.95004 -0.00001 -0.00057 0.00041 -0.00016 0.94989 D5 2.98337 0.00000 -0.00075 0.00033 -0.00041 2.98296 D6 -1.26951 0.00002 -0.00070 0.00054 -0.00016 -1.26966 D7 2.97788 0.00000 -0.00020 0.00036 0.00016 2.97804 D8 -1.27197 0.00000 -0.00038 0.00028 -0.00010 -1.27207 D9 0.75833 0.00003 -0.00033 0.00049 0.00016 0.75849 D10 0.79280 -0.00002 0.00083 -0.00065 0.00019 0.79298 D11 3.03647 0.00001 0.00070 -0.00032 0.00038 3.03684 D12 -1.26180 0.00001 0.00052 -0.00049 0.00004 -1.26176 D13 -1.26602 -0.00003 0.00103 -0.00076 0.00027 -1.26575 D14 0.97765 0.00000 0.00090 -0.00043 0.00047 0.97812 D15 2.96257 0.00000 0.00072 -0.00059 0.00013 2.96270 D16 2.99453 -0.00004 0.00069 -0.00048 0.00021 2.99474 D17 -1.04499 -0.00001 0.00056 -0.00016 0.00040 -1.04458 D18 0.93994 -0.00002 0.00038 -0.00032 0.00006 0.94000 D19 1.24593 0.00004 0.00218 0.00311 0.00529 1.25122 D20 -1.53973 -0.00001 0.00086 -0.00060 0.00027 -1.53946 D21 -0.92021 0.00003 0.00275 0.00292 0.00567 -0.91454 D22 2.57731 -0.00003 0.00143 -0.00078 0.00064 2.57796 D23 -2.98538 0.00004 0.00234 0.00315 0.00549 -2.97989 D24 0.51214 -0.00001 0.00102 -0.00055 0.00047 0.51261 D25 0.86144 0.00000 0.00013 -0.00002 0.00011 0.86154 D26 -1.27300 0.00000 -0.00039 -0.00006 -0.00045 -1.27345 D27 2.99542 0.00000 -0.00016 -0.00005 -0.00021 2.99520 D28 -1.17797 0.00000 0.00039 0.00005 0.00044 -1.17754 D29 2.97078 0.00001 -0.00014 0.00001 -0.00012 2.97066 D30 0.95601 0.00001 0.00009 0.00003 0.00012 0.95613 D31 3.03384 -0.00001 0.00019 0.00002 0.00021 3.03405 D32 0.89941 0.00000 -0.00033 -0.00002 -0.00035 0.89906 D33 -1.11536 0.00000 -0.00010 -0.00001 -0.00011 -1.11547 D34 0.95534 -0.00004 -0.00206 -0.00346 -0.00552 0.94982 D35 3.01862 -0.00004 -0.00152 -0.00316 -0.00468 3.01394 D36 -1.20404 -0.00005 -0.00190 -0.00351 -0.00540 -1.20944 D37 0.85923 -0.00004 -0.00135 -0.00321 -0.00456 0.85467 D38 3.00011 -0.00004 -0.00209 -0.00340 -0.00550 2.99461 D39 -1.21981 -0.00004 -0.00155 -0.00310 -0.00465 -1.22446 D40 -0.30740 0.00001 0.00066 0.00001 0.00067 -0.30673 D41 2.83035 0.00000 0.00096 -0.00012 0.00085 2.83120 D42 1.81835 0.00000 0.00101 0.00007 0.00108 1.81943 D43 -1.32708 0.00000 0.00132 -0.00006 0.00126 -1.32582 D44 -2.43944 0.00000 0.00097 0.00005 0.00102 -2.43842 D45 0.69832 0.00000 0.00128 -0.00008 0.00120 0.69952 D46 -0.01758 0.00000 -0.00074 -0.00033 -0.00107 -0.01865 D47 3.12054 0.00000 -0.00040 0.00000 -0.00040 3.12014 D48 3.12773 0.00001 -0.00104 -0.00021 -0.00124 3.12649 D49 -0.01733 0.00000 -0.00069 0.00012 -0.00057 -0.01790 D50 -3.12384 -0.00001 -0.00039 -0.00097 -0.00136 -3.12520 D51 0.02385 -0.00001 -0.00113 -0.00045 -0.00158 0.02228 D52 0.01409 -0.00001 -0.00010 -0.00109 -0.00119 0.01289 D53 -3.12140 -0.00001 -0.00083 -0.00057 -0.00141 -3.12281 D54 -0.23417 0.00002 -0.00011 0.00067 0.00055 -0.23362 D55 -2.49722 -0.00001 -0.00020 0.00030 0.00010 -2.49712 D56 1.82400 -0.00001 -0.00023 0.00049 0.00026 1.82426 D57 2.91080 0.00002 -0.00045 0.00035 -0.00010 2.91070 D58 0.64776 -0.00001 -0.00054 -0.00002 -0.00056 0.64720 D59 -1.31421 0.00000 -0.00057 0.00017 -0.00040 -1.31461 D60 -1.14378 -0.00004 0.00110 -0.00084 0.00026 -1.14352 D61 1.09123 -0.00004 0.00113 -0.00051 0.00062 1.09185 D62 3.10334 -0.00004 0.00144 -0.00068 0.00076 3.10410 D63 2.01756 0.00005 -0.00073 -0.00052 -0.00125 2.01630 D64 -2.11148 -0.00002 -0.00070 -0.00062 -0.00132 -2.11280 D65 -0.06407 0.00001 -0.00046 -0.00052 -0.00098 -0.06505 D66 -2.47612 -0.00001 -0.00056 0.00058 0.00002 -2.47610 D67 -0.36197 0.00000 -0.00073 0.00071 -0.00002 -0.36200 D68 1.64047 0.00002 -0.00084 0.00081 -0.00003 1.64044 D69 1.73146 -0.00003 -0.00034 0.00046 0.00012 1.73158 D70 -2.43758 -0.00002 -0.00051 0.00059 0.00007 -2.43750 D71 -0.43514 0.00000 -0.00062 0.00069 0.00007 -0.43506 D72 -0.39553 0.00001 -0.00080 0.00064 -0.00016 -0.39569 D73 1.71862 0.00002 -0.00097 0.00076 -0.00020 1.71842 D74 -2.56212 0.00004 -0.00107 0.00086 -0.00021 -2.56233 D75 3.13592 0.00000 0.00032 0.00172 0.00204 3.13796 D76 -1.00029 -0.00002 0.00029 0.00164 0.00192 -0.99836 D77 0.99803 0.00001 0.00006 0.00173 0.00178 0.99981 D78 -1.04812 0.00003 0.00009 0.00179 0.00188 -1.04624 D79 1.09885 0.00001 0.00006 0.00171 0.00177 1.10062 D80 3.09717 0.00003 -0.00016 0.00179 0.00163 3.09880 D81 1.08375 -0.00001 0.00031 0.00159 0.00190 1.08565 D82 -3.05246 -0.00002 0.00028 0.00151 0.00179 -3.05067 D83 -1.05414 0.00000 0.00005 0.00160 0.00165 -1.05249 D84 -3.08054 0.00000 0.00054 -0.00002 0.00051 -3.08003 D85 -0.98326 0.00001 0.00046 0.00002 0.00048 -0.98278 D86 1.13190 0.00001 0.00019 0.00004 0.00022 1.13213 D87 1.10619 -0.00001 0.00081 -0.00018 0.00062 1.10682 D88 -3.07971 -0.00001 0.00073 -0.00014 0.00059 -3.07912 D89 -0.96455 -0.00001 0.00045 -0.00012 0.00033 -0.96422 D90 -0.92325 -0.00001 0.00068 -0.00023 0.00045 -0.92281 D91 1.17402 -0.00001 0.00060 -0.00019 0.00041 1.17444 D92 -2.99400 -0.00001 0.00033 -0.00017 0.00016 -2.99384 D93 -1.00687 0.00001 -0.00013 0.00014 0.00001 -1.00686 D94 1.10343 -0.00001 0.00008 0.00003 0.00011 1.10354 D95 -3.09047 0.00000 0.00000 0.00007 0.00007 -3.09040 D96 -3.13157 0.00001 -0.00003 0.00015 0.00012 -3.13145 D97 -1.02128 0.00000 0.00019 0.00004 0.00023 -1.02105 D98 1.06801 0.00000 0.00010 0.00008 0.00018 1.06819 D99 1.12058 0.00000 0.00013 0.00011 0.00024 1.12082 D100 -3.05231 -0.00001 0.00034 0.00001 0.00035 -3.05196 D101 -0.96302 -0.00001 0.00026 0.00005 0.00030 -0.96272 D102 3.13178 0.00001 0.00015 0.00026 0.00042 3.13220 D103 -0.00386 0.00001 -0.00056 0.00077 0.00021 -0.00366 D104 3.14075 -0.00002 -0.00289 -0.00350 -0.00638 3.13437 D105 -1.01927 -0.00003 -0.00290 -0.00368 -0.00658 -1.02586 D106 1.01747 -0.00004 -0.00301 -0.00369 -0.00671 1.01076 D107 -1.05625 0.00000 -0.00115 -0.00040 -0.00155 -1.05780 D108 1.04804 0.00000 -0.00116 -0.00039 -0.00155 1.04649 D109 3.13785 -0.00001 -0.00109 -0.00044 -0.00153 3.13632 D110 -3.14126 0.00000 -0.00111 -0.00026 -0.00137 3.14055 D111 -1.03696 0.00000 -0.00112 -0.00025 -0.00138 -1.03834 D112 1.05284 -0.00001 -0.00105 -0.00030 -0.00136 1.05149 D113 1.02901 0.00000 -0.00099 -0.00026 -0.00124 1.02777 D114 3.13330 0.00000 -0.00100 -0.00025 -0.00125 3.13206 D115 -1.06007 0.00000 -0.00093 -0.00029 -0.00123 -1.06130 D116 -0.18687 0.00004 0.00072 0.00250 0.00322 -0.18365 D117 2.95296 0.00004 0.00119 0.00217 0.00336 2.95632 D118 -2.97181 -0.00001 -0.00056 -0.00118 -0.00174 -2.97355 D119 0.16802 -0.00002 -0.00009 -0.00151 -0.00160 0.16642 D120 2.56503 -0.00001 -0.00601 -0.00856 -0.01456 2.55046 D121 -1.66782 -0.00002 -0.00616 -0.00917 -0.01533 -1.68315 D122 0.43569 0.00000 -0.00589 -0.00866 -0.01455 0.42114 D123 -0.57831 -0.00001 -0.00554 -0.00888 -0.01442 -0.59274 D124 1.47202 -0.00002 -0.00569 -0.00950 -0.01519 1.45683 D125 -2.70765 -0.00001 -0.00543 -0.00898 -0.01441 -2.72207 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.028210 0.001800 NO RMS Displacement 0.004931 0.001200 NO Predicted change in Energy=-2.041628D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.101598 0.092673 -0.004083 2 6 0 0.000662 0.226790 1.535677 3 6 0 1.421458 0.185268 2.135888 4 6 0 2.359448 1.137635 1.427934 5 6 0 2.079552 1.641782 0.215796 6 6 0 0.840962 1.316202 -0.586111 7 8 0 1.108006 1.232326 -1.978734 8 6 0 2.023892 0.206464 -2.430788 9 6 0 1.256609 -0.793950 -3.325329 10 6 0 1.671934 -2.260093 -3.145307 11 1 0 1.134419 -2.902963 -3.851553 12 1 0 2.744236 -2.411914 -3.310831 13 1 0 1.426671 -2.611214 -2.136803 14 1 0 0.194036 -0.692283 -3.086318 15 1 0 1.365757 -0.495131 -4.377141 16 6 0 3.173526 0.929552 -3.147621 17 6 0 4.269726 0.016007 -3.706197 18 1 0 4.718116 -0.601973 -2.918567 19 1 0 3.889114 -0.656256 -4.482724 20 1 0 5.072552 0.612718 -4.153188 21 1 0 2.735487 1.528265 -3.957386 22 1 0 3.620276 1.642255 -2.443968 23 1 0 2.429904 -0.325201 -1.557821 24 1 0 0.163914 2.183480 -0.518432 25 1 0 2.778414 2.338046 -0.240183 26 6 0 3.643670 1.556378 2.067839 27 8 0 4.451049 2.327301 1.585356 28 8 0 3.817218 0.962127 3.271773 29 6 0 5.040441 1.295316 3.966496 30 6 0 5.037635 0.542779 5.283700 31 1 0 4.181810 0.835481 5.900561 32 1 0 4.989464 -0.538162 5.117596 33 1 0 5.954611 0.765240 5.840045 34 1 0 5.889894 1.017716 3.334204 35 1 0 5.078605 2.379815 4.110307 36 1 0 1.810350 -0.842810 2.080194 37 1 0 1.379031 0.427896 3.204136 38 1 0 -0.427052 1.216311 1.764726 39 7 0 -0.926972 -0.767237 2.073312 40 1 0 -0.655097 -1.702142 1.770676 41 1 0 -0.896545 -0.753692 3.091628 42 1 0 0.673120 -0.814761 -0.222649 43 7 0 -1.183683 -0.096535 -0.651547 44 1 0 -1.812064 0.695062 -0.689782 45 6 0 -1.714423 -1.345782 -0.827816 46 8 0 -1.071175 -2.373697 -0.629456 47 6 0 -3.162791 -1.376944 -1.286214 48 1 0 -3.307446 -2.238190 -1.941684 49 1 0 -3.807516 -1.507116 -0.409222 50 1 0 -3.468440 -0.464491 -1.808494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548883 0.000000 3 C 2.515965 1.542932 0.000000 4 C 2.870628 2.530833 1.512622 0.000000 5 C 2.521981 2.840082 2.498254 1.342305 0.000000 6 C 1.543515 2.528815 3.004208 2.528648 1.511014 7 O 2.492170 3.819476 4.257311 3.630490 2.434649 8 C 3.097912 4.452720 4.606290 3.983643 3.011253 9 C 3.626407 5.123348 5.550760 5.247931 4.376025 10 C 4.227144 5.557818 5.825250 5.738620 5.166023 11 H 4.984333 6.332693 6.743071 6.760185 6.171816 12 H 4.918442 6.162678 6.177526 5.933232 5.413996 13 H 3.689894 4.855397 5.106488 5.256547 4.903973 14 H 3.181960 4.716452 5.435815 5.330673 4.461725 15 H 4.589907 6.111143 6.548709 6.111648 5.115758 16 C 4.474253 5.700370 5.615974 4.652066 3.607857 17 C 5.575376 6.763622 6.501633 5.591646 4.777242 18 H 5.503543 6.540757 6.085656 5.242291 4.671262 19 H 5.913070 7.219486 7.113614 6.363474 5.534581 20 H 6.495837 7.631264 7.284619 6.227792 5.394909 21 H 4.962549 6.272706 6.376385 5.412547 4.225942 22 H 4.553607 5.562618 5.285138 4.103163 3.073789 23 H 2.830147 3.971857 3.862775 3.325596 2.671608 24 H 2.154045 2.841592 3.552419 3.114883 2.121838 25 H 3.501827 3.914970 3.481594 2.097411 1.086789 26 C 4.356784 3.914397 2.612049 1.494674 2.425659 27 O 5.141751 4.921438 3.750974 2.411406 2.823053 28 O 5.029217 4.256859 2.762863 2.357041 3.580560 29 C 6.450118 5.696490 4.204803 3.695523 4.791101 30 C 7.247600 6.286384 4.807626 4.732174 5.970068 31 H 7.215589 6.074925 4.713288 4.839080 6.114422 32 H 7.107798 6.188978 4.705805 4.831034 6.103064 33 H 8.298430 7.366615 5.882739 5.703560 6.885970 34 H 6.745683 6.208327 4.700623 4.014013 4.963127 35 H 6.850535 6.086850 4.699903 4.016460 4.970536 36 H 2.852924 2.171524 1.100583 2.156181 3.117956 37 H 3.469422 2.173500 1.096277 2.149382 3.300670 38 H 2.161184 1.102067 2.148906 2.807881 2.977124 39 N 2.472442 1.462069 2.535015 3.852999 4.277022 40 H 2.635094 2.050859 2.829801 4.155633 4.591054 41 H 3.360960 2.046291 2.677353 4.116611 4.781825 42 H 1.094461 2.151450 2.668850 3.062674 2.864417 43 N 1.451535 2.508218 3.825698 4.289661 3.797727 44 H 2.120179 2.908251 4.324346 4.699160 4.106218 45 C 2.458784 3.316716 4.578363 5.277518 4.940538 46 O 2.801690 3.549531 4.517593 5.322732 5.173548 47 C 3.802613 4.532380 5.930145 6.647167 6.233049 48 H 4.561666 5.395531 6.697931 7.407038 6.980591 49 H 4.243187 4.614248 6.056725 6.957104 6.705503 50 H 4.038749 4.867856 6.315967 6.856059 6.270115 6 7 8 9 10 6 C 0.000000 7 O 1.420474 0.000000 8 C 2.456355 1.447616 0.000000 9 C 3.482646 2.437457 1.545884 0.000000 10 C 4.475476 3.725036 2.591971 1.534431 0.000000 11 H 5.343275 4.539687 3.532460 2.177103 1.095895 12 H 4.994537 4.210963 2.854693 2.197965 1.095573 13 H 4.262898 3.859965 2.895239 2.178065 1.095683 14 H 3.271630 2.401292 2.141457 1.093857 2.155386 15 H 4.234176 2.966968 2.171098 1.098869 2.173994 16 C 3.485928 2.392560 1.535696 2.583914 3.525424 17 C 4.814755 3.802635 2.589732 3.143242 3.499108 18 H 4.914475 4.157021 2.854880 3.490608 3.475629 19 H 5.325920 4.191810 2.904097 2.878994 3.045795 20 H 5.579004 4.563966 3.525058 4.150360 4.564326 21 H 3.872943 2.579018 2.141033 2.824758 4.017744 22 H 3.358948 2.587659 2.147116 3.506966 4.417718 23 H 2.482572 2.085779 1.099811 2.172656 2.615040 24 H 1.102336 1.982041 3.320424 4.235297 5.377725 25 H 2.217556 2.652440 3.148285 4.652249 5.550399 26 C 3.867338 4.786371 4.968258 6.348887 6.755004 27 O 4.332473 5.007758 5.149607 6.637883 7.151701 28 O 4.885360 5.914445 6.025466 7.291247 7.494255 29 C 6.193730 7.128378 7.156145 8.476623 8.635133 30 C 7.257060 8.286157 8.289094 9.497283 9.499062 31 H 7.312268 8.466938 8.629232 9.814729 9.884825 32 H 7.292532 8.279991 8.144151 9.234860 9.068992 33 H 8.230944 9.210920 9.174391 10.416640 10.403389 34 H 6.399194 7.151211 6.988507 8.312572 8.397576 35 H 6.414455 7.359267 7.539274 8.942546 9.261646 36 H 3.565141 4.612415 4.636328 5.434032 5.416060 37 H 3.929959 5.251924 5.676024 6.643931 6.901196 38 H 2.672876 4.046004 4.962787 5.725777 6.371777 39 N 3.812983 4.955650 5.471984 5.823578 6.018049 40 H 4.111330 5.077175 5.335922 5.518034 5.467474 41 H 4.563896 5.802677 6.320437 6.768680 6.911272 42 H 2.168243 2.731945 2.782690 3.157138 3.410065 43 N 2.469675 2.962961 3.680495 3.686533 4.365131 44 H 2.726740 3.236798 4.240801 4.310455 5.186597 45 C 3.697915 3.992163 4.353618 3.920347 4.204062 46 O 4.156140 4.424114 4.413782 3.896398 3.723850 47 C 4.875778 5.052483 5.542465 4.901935 5.254592 48 H 5.628550 5.616233 5.885467 4.983061 5.122832 49 H 5.441577 5.842112 6.405342 5.887074 6.170697 50 H 4.820377 4.883854 5.568046 4.973471 5.606665 11 12 13 14 15 11 H 0.000000 12 H 1.767773 0.000000 13 H 1.763773 1.775961 0.000000 14 H 2.521311 3.084000 2.470479 0.000000 15 H 2.475361 2.590613 3.082310 1.754430 0.000000 16 C 4.397914 3.372880 4.075571 3.392856 2.609496 17 C 4.286218 2.894518 4.177110 4.182963 3.023982 18 H 4.359805 2.706651 3.934693 4.528089 3.657481 19 H 3.610320 2.401336 3.922860 3.950298 2.530700 20 H 5.287711 3.908839 5.268016 5.161508 3.875283 21 H 4.712790 3.992883 4.707739 3.485479 2.479211 22 H 5.368406 4.237355 4.795649 4.195450 3.659021 23 H 3.685694 2.743395 2.562723 2.733159 3.018253 24 H 6.158204 5.964327 5.215627 3.855510 4.848610 25 H 6.573651 5.656162 5.469877 4.895139 5.209311 26 C 7.824402 6.744361 6.321623 6.597104 7.136900 27 O 8.241096 7.024671 6.884058 7.004611 7.282618 28 O 8.536867 7.474364 6.909137 7.502655 8.163281 29 C 9.695589 8.483843 8.097566 8.785236 9.291140 30 C 10.514802 9.373144 8.834624 9.749001 10.387097 31 H 10.879626 9.872280 9.168953 9.949894 10.739266 32 H 10.044864 8.921344 8.343701 9.503898 10.162832 33 H 11.428780 10.204868 9.774087 10.723271 11.271069 34 H 9.466856 8.112584 7.938602 8.751571 9.067600 35 H 10.337096 9.136916 8.790527 9.224327 9.699863 36 H 6.315594 5.691869 4.588848 5.415531 6.481953 37 H 7.806229 7.236926 6.145249 6.498371 7.637272 38 H 7.137870 6.998739 5.771322 5.249867 6.623120 39 N 6.626815 6.720991 5.163812 5.280535 6.851203 40 H 6.021112 6.154750 4.519796 5.033014 6.583037 41 H 7.546651 7.549600 6.015331 6.273766 7.808160 42 H 4.212165 4.046886 2.731130 2.906049 4.223945 43 N 4.846615 5.278382 3.917084 2.860268 4.531950 44 H 5.623553 6.105986 4.849200 3.419437 5.011160 45 C 4.436632 5.213602 3.630598 3.028218 4.775858 46 O 3.940391 4.663539 2.927072 3.234823 4.848999 47 C 5.232181 6.329550 4.828052 3.870067 5.553302 48 H 4.880542 6.207061 4.752798 3.995046 5.550543 49 H 6.182294 7.222427 5.621413 4.882951 6.597821 50 H 5.595225 6.681827 5.355214 3.885672 5.474334 16 17 18 19 20 16 C 0.000000 17 C 1.532392 0.000000 18 H 2.187188 1.096957 0.000000 19 H 2.193024 1.095353 1.771095 0.000000 20 H 2.172061 1.095625 1.767877 1.766187 0.000000 21 H 1.098205 2.168850 3.089964 2.525662 2.517626 22 H 1.096658 2.158631 2.543040 3.084145 2.467891 23 H 2.157508 2.849015 2.676591 3.285414 3.820891 24 H 4.188405 5.631827 5.853217 6.136516 6.306621 25 H 3.254714 4.430477 4.424917 5.310240 4.852981 26 C 5.273990 6.008675 5.538696 6.918516 6.452393 27 O 5.097729 5.777152 5.379339 6.785203 6.021374 28 O 6.451668 7.056342 6.448126 7.921903 7.538434 29 C 7.364090 7.816703 7.148964 8.747772 8.148389 30 C 8.643591 9.037998 8.287926 9.906554 9.437211 31 H 9.104673 9.642046 8.951587 10.493977 10.095588 32 H 8.588692 8.870426 8.040996 9.663895 9.342316 33 H 9.409547 9.722701 8.950501 10.622922 10.033244 34 H 7.028548 7.293532 6.564571 8.240732 7.542752 35 H 7.642651 8.206071 7.643695 9.190909 8.450327 36 H 5.685910 6.345740 5.787980 6.886796 7.184398 37 H 6.619418 7.501898 7.049653 8.158659 8.234469 38 H 6.097339 7.309681 7.191114 7.820896 8.101337 39 N 6.852103 7.811649 7.537451 8.135638 8.756019 40 H 6.765635 7.563204 7.216009 7.800560 8.559013 41 H 7.637212 8.572818 8.226169 8.960068 9.486018 42 H 4.224940 5.075515 4.865721 5.340036 6.069748 43 N 5.125282 6.251658 6.342403 6.381573 7.204513 44 H 5.563459 6.822613 7.020900 6.979678 7.707133 45 C 5.869471 6.778613 6.804561 6.725580 7.807487 46 O 5.938864 6.610768 6.472629 6.511663 7.686400 47 C 6.995261 7.939707 8.085409 7.776017 8.944226 48 H 7.313814 8.099905 8.248706 7.794221 9.123749 49 H 7.884867 8.856172 8.933224 8.749600 9.867451 50 H 6.917538 7.981940 8.262618 7.830829 8.922248 21 22 23 24 25 21 H 0.000000 22 H 1.756781 0.000000 23 H 3.047396 2.464370 0.000000 24 H 4.343811 3.993376 3.536739 0.000000 25 H 3.804627 2.459578 2.991741 2.633805 0.000000 26 C 6.093350 4.512685 4.261335 4.380725 2.585853 27 O 5.856928 4.170722 4.582614 4.777671 2.475968 28 O 7.331534 5.759432 5.187180 5.404071 3.912301 29 C 8.255603 6.575050 6.321318 6.684604 4.888783 30 C 9.574379 7.933133 7.372927 7.753050 6.232202 31 H 9.987538 8.402224 7.748795 7.691818 6.475798 32 H 9.576316 7.987875 7.152475 7.903043 6.470481 33 H 10.340919 8.651193 8.266864 8.716295 7.037835 34 H 7.961044 6.239270 6.140592 6.999190 4.919433 35 H 8.444111 6.754942 6.816187 6.754107 4.921320 36 H 6.552118 5.469865 3.726516 4.315326 4.054522 37 H 7.371443 6.196687 4.934342 4.291398 4.179747 38 H 6.545343 5.854519 4.645188 2.549012 3.943724 39 N 7.419720 6.847549 4.964790 4.076014 5.359564 40 H 7.398802 6.872192 4.742583 4.583541 5.670597 41 H 8.251519 7.535585 5.732909 4.773267 5.845095 42 H 4.867379 4.433611 2.260231 3.055523 3.791142 43 N 5.378516 5.414257 3.732511 2.651830 4.668471 44 H 5.661420 5.786593 4.448452 2.479766 4.896328 45 C 6.152727 6.324502 4.330121 4.009932 5.839649 46 O 6.386791 6.436617 4.161221 4.722883 6.096835 47 C 7.096835 7.514383 5.697208 4.932856 7.084720 48 H 7.400424 7.956348 6.060039 5.798892 7.802227 49 H 8.038276 8.320506 6.451482 5.422608 7.628127 50 H 6.861305 7.422404 5.905311 4.676537 7.024030 26 27 28 29 30 26 C 0.000000 27 O 1.216130 0.000000 28 O 1.353776 2.260407 0.000000 29 C 2.371502 2.661241 1.445659 0.000000 30 C 3.648600 4.148053 2.390213 1.517018 0.000000 31 H 3.936883 4.573730 2.656970 2.165479 1.094819 32 H 3.936913 4.580119 2.651809 2.165473 1.094690 33 H 4.493983 4.775260 3.347123 2.151017 1.095378 34 H 2.634267 2.616057 2.074361 1.094726 2.180010 35 H 2.628453 2.602299 2.074626 1.094658 2.180190 36 H 3.019490 4.155449 2.950454 4.308504 4.753701 37 H 2.773667 3.957964 2.496945 3.839210 4.209889 38 H 4.096132 5.006230 4.511056 5.894702 6.534495 39 N 5.127376 6.223935 5.189831 6.591531 6.899222 40 H 5.402375 6.507186 5.417862 6.800407 7.056076 41 H 5.195971 6.352804 5.019567 6.341264 6.457593 42 H 4.437657 5.235855 5.025302 6.408966 7.156240 43 N 5.781913 6.529082 6.443773 7.874217 8.622103 44 H 6.173441 6.860543 6.888691 8.306507 9.089778 45 C 6.746593 7.571525 7.261690 8.694195 9.300945 46 O 6.704525 7.582857 7.088279 8.481526 8.988259 47 C 8.135229 8.940800 8.658350 10.100740 10.681577 48 H 8.876544 9.668400 9.390581 10.820328 11.383336 49 H 8.428582 9.321212 8.819493 10.260940 10.716722 50 H 8.348172 9.057076 8.995842 10.433048 11.120572 31 32 33 34 35 31 H 0.000000 32 H 1.775453 0.000000 33 H 1.775224 1.775471 0.000000 34 H 3.088195 2.532197 2.519359 0.000000 35 H 2.528679 3.088231 2.523140 1.765174 0.000000 36 H 4.799551 4.407424 5.822130 4.655833 5.018781 37 H 3.910550 4.198788 5.291289 4.551119 4.279950 38 H 6.204174 6.607462 7.585335 6.512028 6.096536 39 N 6.581504 6.657654 7.993306 7.158601 7.079565 40 H 6.847711 6.664667 8.144690 7.258041 7.416979 41 H 6.017081 6.228651 7.536530 7.018011 6.823414 42 H 7.247613 6.872084 8.194315 6.574489 6.956156 43 N 8.519817 8.460839 9.687035 8.195319 8.247655 44 H 8.909482 9.028138 10.147158 8.695788 8.565079 45 C 9.208395 8.996793 10.379348 8.985220 9.187512 46 O 8.974062 8.551558 10.053309 8.698780 9.103901 47 C 10.511314 10.400558 11.768582 10.441923 10.543068 48 H 11.271079 11.025528 12.464413 11.091753 11.326007 49 H 10.446552 10.434148 11.811692 10.697092 10.700351 50 H 10.938271 10.932168 12.198618 10.780663 10.778416 36 37 38 39 40 36 H 0.000000 37 H 1.750422 0.000000 38 H 3.057035 2.440376 0.000000 39 N 2.738373 2.832800 2.068721 0.000000 40 H 2.629198 3.275599 2.927355 1.019584 0.000000 41 H 2.891058 2.566526 2.421157 1.018860 1.644010 42 H 2.568494 3.712864 3.047176 2.798926 2.554398 43 N 4.121112 4.659273 2.852091 2.817906 2.953733 44 H 4.812453 5.041535 2.866107 3.249061 3.624778 45 C 4.597122 5.382568 3.865607 3.061264 2.828662 46 O 4.241344 5.343113 4.362929 3.147453 2.526804 47 C 6.029107 6.636930 4.849481 4.081304 3.967223 48 H 6.656908 7.453225 5.828183 4.893931 4.593901 49 H 6.180527 6.610666 4.854960 3.874007 3.837674 50 H 6.567392 7.029993 4.984279 4.649638 4.717747 41 42 43 44 45 41 H 0.000000 42 H 3.667697 0.000000 43 N 3.811254 2.036546 0.000000 44 H 4.151641 2.945152 1.011410 0.000000 45 C 4.047411 2.519638 1.368713 2.047836 0.000000 46 O 4.062188 2.374519 2.280047 3.157505 1.228708 47 C 4.968884 4.020129 2.441130 2.544288 1.519496 48 H 5.774982 4.563567 3.280475 3.522413 2.138882 49 H 4.614905 4.537650 2.988806 2.984984 2.140628 50 H 5.541613 4.448608 2.587283 2.310770 2.194305 46 47 48 49 50 46 O 0.000000 47 C 2.408257 0.000000 48 H 2.596385 1.091930 0.000000 49 H 2.878720 1.096234 1.770022 0.000000 50 H 3.283607 1.094883 1.785964 1.777640 0.000000 Stoichiometry C16H28N2O4 Framework group C1[X(C16H28N2O4)] Deg. of freedom 144 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.972873 -1.023971 -0.431350 2 6 0 -0.136599 -2.104687 -0.444098 3 6 0 -1.435394 -1.495336 0.123759 4 6 0 -1.766164 -0.170020 -0.525977 5 6 0 -0.850347 0.536131 -1.207456 6 6 0 0.592123 0.124675 -1.389516 7 8 0 1.477116 1.235227 -1.354754 8 6 0 1.547653 2.005298 -0.130986 9 6 0 2.966265 1.868871 0.467916 10 6 0 3.006564 1.773692 1.998862 11 1 0 4.042003 1.742292 2.356445 12 1 0 2.516214 2.626217 2.481603 13 1 0 2.517331 0.855675 2.342978 14 1 0 3.411225 0.964697 0.042471 15 1 0 3.585873 2.708527 0.123567 16 6 0 1.160636 3.445871 -0.496130 17 6 0 1.166445 4.437719 0.671957 18 1 0 0.492794 4.116200 1.475781 19 1 0 2.166094 4.560637 1.102527 20 1 0 0.830055 5.424807 0.335960 21 1 0 1.849839 3.786091 -1.280545 22 1 0 0.162321 3.426841 -0.949631 23 1 0 0.812059 1.612142 0.585892 24 1 0 0.704220 -0.245518 -2.421764 25 1 0 -1.145485 1.473130 -1.672253 26 6 0 -3.144564 0.400209 -0.431624 27 8 0 -3.508363 1.446759 -0.932977 28 8 0 -3.963029 -0.393518 0.298323 29 6 0 -5.319497 0.080243 0.457932 30 6 0 -6.067236 -0.945491 1.288656 31 1 0 -6.082262 -1.919301 0.788560 32 1 0 -5.600911 -1.069511 2.271258 33 1 0 -7.102288 -0.619273 1.437322 34 1 0 -5.293622 1.062641 0.940271 35 1 0 -5.764341 0.212699 -0.533453 36 1 0 -1.333133 -1.369903 1.212379 37 1 0 -2.265560 -2.197499 -0.016295 38 1 0 -0.331345 -2.381474 -1.492914 39 7 0 0.325198 -3.316026 0.231954 40 1 0 0.653528 -3.091567 1.170768 41 1 0 -0.446143 -3.974967 0.326318 42 1 0 1.047998 -0.635738 0.589177 43 7 0 2.290651 -1.547228 -0.742184 44 1 0 2.472876 -1.825486 -1.697337 45 6 0 3.108790 -2.042084 0.237174 46 8 0 2.868527 -1.904522 1.434284 47 6 0 4.341344 -2.779892 -0.258122 48 1 0 5.162592 -2.603964 0.439669 49 1 0 4.128962 -3.855323 -0.266510 50 1 0 4.646789 -2.479239 -1.265634 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3303367 0.1746602 0.1302426 Standard basis: 6-31G(d) (6D, 7F) There are 386 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 386 basis functions, 728 primitive gaussians, 386 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1969.0751079722 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 386 RedAO= T NBF= 386 NBsUse= 386 1.00D-06 NBFU= 386 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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) = -1036.97376552 A.U. after 9 cycles Convg = 0.9014D-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 0.000103749 0.000012796 0.000087235 2 6 0.000071542 0.000021005 -0.000195601 3 6 -0.000050021 0.000041619 0.000038761 4 6 -0.000101948 -0.000108028 -0.000016070 5 6 -0.000119939 -0.000031158 -0.000069575 6 6 0.000092001 0.000049139 -0.000004849 7 8 0.000001323 -0.000128207 0.000014638 8 6 -0.000024390 0.000125628 0.000065049 9 6 -0.000024403 -0.000049853 -0.000066707 10 6 -0.000023533 0.000064241 -0.000025703 11 1 -0.000045127 -0.000008071 0.000008329 12 1 0.000063755 0.000023224 -0.000007360 13 1 -0.000002106 -0.000051108 0.000008767 14 1 -0.000008655 -0.000013774 -0.000022152 15 1 0.000033958 -0.000035645 -0.000029269 16 6 -0.000077359 0.000043196 -0.000002970 17 6 -0.000011857 -0.000018112 0.000020312 18 1 0.000009889 -0.000016923 0.000035766 19 1 -0.000030740 -0.000018131 -0.000014566 20 1 0.000027890 -0.000000667 -0.000015548 21 1 0.000003843 0.000024077 -0.000025995 22 1 0.000021642 0.000033806 0.000029354 23 1 0.000045144 -0.000003933 0.000035279 24 1 0.000029727 0.000044035 0.000006481 25 1 0.000065808 0.000020379 0.000011649 26 6 0.000056134 0.000199003 -0.000034256 27 8 -0.000068130 -0.000115084 0.000054130 28 8 0.000093363 -0.000030457 0.000027911 29 6 -0.000071175 -0.000035204 0.000022846 30 6 -0.000019203 0.000031962 -0.000011846 31 1 -0.000021737 -0.000002514 0.000018327 32 1 0.000004460 -0.000039165 -0.000016552 33 1 0.000029579 0.000002033 0.000017741 34 1 0.000036584 -0.000031526 -0.000016629 35 1 0.000001223 0.000051987 -0.000005591 36 1 0.000025155 -0.000030235 -0.000020222 37 1 0.000004255 -0.000003180 0.000035770 38 1 -0.000016856 0.000059396 -0.000029744 39 7 -0.000038058 -0.000038531 0.000109406 40 1 -0.000004959 0.000006197 -0.000041581 41 1 0.000037186 -0.000048009 -0.000025787 42 1 0.000020574 0.000007452 -0.000030652 43 7 -0.000178205 -0.000080011 0.000201883 44 1 0.000023779 0.000007474 -0.000072530 45 6 0.000030640 0.000116452 -0.000014602 46 8 -0.000027254 -0.000024840 0.000015609 47 6 0.000041001 0.000017512 -0.000006637 48 1 -0.000031480 -0.000025133 -0.000047128 49 1 0.000026393 -0.000032859 0.000034634 50 1 -0.000003464 0.000017742 -0.000029756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000201883 RMS 0.000054602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000187596 RMS 0.000034623 Search for a local minimum. Step number 17 out of a maximum of 277 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 DE= -2.43D-06 DEPred=-2.04D-06 R= 1.19D+00 SS= 1.41D+00 RLast= 4.23D-02 DXNew= 1.4964D+00 1.2686D-01 Trust test= 1.19D+00 RLast= 4.23D-02 DXMaxT set to 8.90D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00036 0.00209 0.00257 0.00271 0.00281 Eigenvalues --- 0.00329 0.00350 0.00428 0.00504 0.00694 Eigenvalues --- 0.01212 0.01239 0.01367 0.01383 0.01600 Eigenvalues --- 0.01733 0.01816 0.02060 0.02150 0.02536 Eigenvalues --- 0.03121 0.03190 0.03259 0.03446 0.03868 Eigenvalues --- 0.04109 0.04281 0.04526 0.04580 0.04719 Eigenvalues --- 0.04768 0.04866 0.04948 0.05251 0.05306 Eigenvalues --- 0.05308 0.05375 0.05481 0.05497 0.05532 Eigenvalues --- 0.05554 0.05561 0.05638 0.05766 0.05869 Eigenvalues --- 0.06076 0.06385 0.06958 0.07448 0.07842 Eigenvalues --- 0.08114 0.08626 0.08723 0.09283 0.09490 Eigenvalues --- 0.11280 0.12429 0.12461 0.12721 0.13656 Eigenvalues --- 0.15397 0.15409 0.15853 0.15917 0.15980 Eigenvalues --- 0.15994 0.16000 0.16000 0.16002 0.16007 Eigenvalues --- 0.16010 0.16017 0.16059 0.16104 0.16140 Eigenvalues --- 0.16164 0.16653 0.17434 0.18044 0.19167 Eigenvalues --- 0.20304 0.21618 0.21854 0.21979 0.22259 Eigenvalues --- 0.23085 0.24465 0.24821 0.24964 0.25032 Eigenvalues --- 0.25634 0.26593 0.27049 0.27617 0.27886 Eigenvalues --- 0.28095 0.28419 0.28834 0.28982 0.29152 Eigenvalues --- 0.29950 0.30492 0.30740 0.30794 0.31318 Eigenvalues --- 0.31684 0.31750 0.31867 0.31912 0.31964 Eigenvalues --- 0.31989 0.32013 0.32031 0.32066 0.32089 Eigenvalues --- 0.32110 0.32123 0.32149 0.32160 0.32180 Eigenvalues --- 0.32191 0.32205 0.32228 0.32234 0.32266 Eigenvalues --- 0.32350 0.32693 0.33172 0.33955 0.37990 Eigenvalues --- 0.39096 0.39823 0.41554 0.43031 0.44123 Eigenvalues --- 0.44420 0.44712 0.46968 0.48904 0.49681 Eigenvalues --- 0.52678 0.54854 0.99683 1.02192 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-6.86353836D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.84785 -0.45538 -0.59490 0.11617 0.08626 Iteration 1 RMS(Cart)= 0.00720719 RMS(Int)= 0.00004953 Iteration 2 RMS(Cart)= 0.00005655 RMS(Int)= 0.00000208 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000208 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92696 -0.00013 -0.00021 -0.00022 -0.00043 2.92653 R2 2.91682 0.00001 0.00015 -0.00008 0.00007 2.91690 R3 2.06823 0.00001 -0.00009 0.00008 -0.00001 2.06822 R4 2.74300 0.00007 0.00011 0.00004 0.00015 2.74315 R5 2.91572 -0.00005 0.00015 -0.00001 0.00014 2.91586 R6 2.08261 0.00005 0.00000 0.00006 0.00006 2.08266 R7 2.76291 0.00007 -0.00015 0.00002 -0.00013 2.76278 R8 2.85844 -0.00005 0.00013 -0.00007 0.00006 2.85850 R9 2.07980 0.00004 -0.00012 0.00004 -0.00008 2.07972 R10 2.07166 0.00003 0.00000 -0.00002 -0.00002 2.07164 R11 2.53659 0.00004 0.00004 -0.00002 0.00002 2.53661 R12 2.82452 0.00008 -0.00067 0.00012 -0.00055 2.82398 R13 2.85540 -0.00007 -0.00010 -0.00010 -0.00020 2.85520 R14 2.05373 0.00005 -0.00007 0.00003 -0.00004 2.05369 R15 2.68431 -0.00002 0.00026 -0.00006 0.00020 2.68451 R16 2.08311 0.00002 -0.00008 0.00004 -0.00004 2.08307 R17 2.73560 -0.00008 0.00051 -0.00010 0.00040 2.73600 R18 2.92130 0.00013 0.00000 0.00008 0.00008 2.92138 R19 2.90205 -0.00004 -0.00020 0.00000 -0.00021 2.90184 R20 2.07834 0.00005 -0.00015 0.00003 -0.00011 2.07823 R21 2.89965 -0.00002 0.00011 -0.00006 0.00005 2.89970 R22 2.06709 0.00000 -0.00008 -0.00001 -0.00009 2.06701 R23 2.07656 0.00002 -0.00008 0.00000 -0.00008 2.07648 R24 2.07094 0.00002 -0.00009 0.00002 -0.00007 2.07088 R25 2.07033 0.00006 -0.00003 0.00000 -0.00002 2.07031 R26 2.07054 0.00003 -0.00006 0.00004 -0.00002 2.07052 R27 2.89580 0.00002 -0.00001 0.00003 0.00002 2.89582 R28 2.07531 0.00003 -0.00005 0.00000 -0.00004 2.07527 R29 2.07238 0.00005 -0.00012 0.00004 -0.00008 2.07231 R30 2.07295 0.00004 -0.00008 0.00002 -0.00006 2.07289 R31 2.06992 0.00003 -0.00005 0.00002 -0.00003 2.06988 R32 2.07043 0.00003 -0.00006 0.00000 -0.00006 2.07037 R33 2.29815 -0.00014 0.00016 -0.00005 0.00011 2.29826 R34 2.55827 0.00005 -0.00001 0.00002 0.00002 2.55828 R35 2.73190 -0.00003 -0.00004 -0.00002 -0.00006 2.73184 R36 2.86675 0.00000 0.00000 0.00000 0.00000 2.86675 R37 2.06873 0.00005 0.00002 0.00006 0.00008 2.06881 R38 2.06860 0.00005 -0.00014 -0.00003 -0.00017 2.06844 R39 2.06891 0.00003 -0.00006 0.00000 -0.00005 2.06885 R40 2.06866 0.00004 -0.00007 0.00002 -0.00005 2.06861 R41 2.06996 0.00004 -0.00007 0.00002 -0.00005 2.06991 R42 1.92674 0.00000 -0.00005 0.00000 -0.00004 1.92669 R43 1.92537 -0.00002 -0.00005 -0.00004 -0.00009 1.92528 R44 1.91129 -0.00001 -0.00007 -0.00009 -0.00017 1.91112 R45 2.58649 -0.00007 -0.00019 -0.00028 -0.00047 2.58602 R46 2.32192 0.00001 0.00014 0.00007 0.00021 2.32213 R47 2.87143 -0.00002 -0.00002 0.00000 -0.00002 2.87141 R48 2.06345 0.00005 0.00005 0.00014 0.00019 2.06363 R49 2.07158 0.00002 -0.00016 -0.00006 -0.00022 2.07137 R50 2.06903 0.00003 -0.00011 -0.00005 -0.00016 2.06887 A1 1.91499 0.00003 -0.00017 0.00012 -0.00004 1.91494 A2 1.88005 0.00001 0.00001 0.00000 0.00001 1.88006 A3 1.97905 -0.00006 0.00033 -0.00010 0.00023 1.97929 A4 1.90900 -0.00003 0.00019 -0.00006 0.00012 1.90912 A5 1.93829 0.00003 -0.00035 -0.00018 -0.00053 1.93776 A6 1.83924 0.00002 0.00002 0.00022 0.00024 1.83948 A7 1.90115 0.00004 -0.00017 0.00002 -0.00015 1.90100 A8 1.88562 -0.00002 -0.00024 0.00000 -0.00024 1.88538 A9 1.92627 0.00000 0.00014 -0.00015 -0.00001 1.92626 A10 1.87622 0.00000 -0.00002 0.00000 -0.00003 1.87619 A11 2.00744 -0.00006 -0.00008 -0.00010 -0.00019 2.00725 A12 1.86271 0.00004 0.00036 0.00027 0.00063 1.86333 A13 1.95197 -0.00004 0.00033 -0.00001 0.00031 1.95228 A14 1.90798 0.00002 0.00001 0.00000 0.00001 1.90800 A15 1.91502 0.00002 -0.00033 0.00001 -0.00032 1.91470 A16 1.92339 -0.00001 0.00033 -0.00009 0.00024 1.92363 A17 1.91848 0.00003 -0.00027 0.00007 -0.00020 1.91827 A18 1.84390 0.00000 -0.00010 0.00003 -0.00007 1.84384 A19 2.12918 0.00003 -0.00038 0.00000 -0.00038 2.12880 A20 2.10460 0.00001 0.00011 0.00011 0.00022 2.10482 A21 2.04940 -0.00004 0.00027 -0.00011 0.00016 2.04956 A22 2.17638 -0.00001 0.00012 -0.00002 0.00010 2.17648 A23 2.07763 -0.00004 0.00034 -0.00010 0.00024 2.07787 A24 2.02917 0.00005 -0.00046 0.00012 -0.00034 2.02884 A25 1.94264 -0.00003 0.00011 0.00004 0.00015 1.94279 A26 1.99647 -0.00002 0.00012 -0.00024 -0.00013 1.99634 A27 1.88210 0.00003 -0.00039 0.00027 -0.00012 1.88198 A28 1.95943 0.00004 -0.00006 -0.00005 -0.00011 1.95932 A29 1.87691 -0.00002 0.00034 -0.00004 0.00030 1.87720 A30 1.79478 0.00000 -0.00014 0.00007 -0.00007 1.79471 A31 2.05662 -0.00002 0.00029 -0.00028 0.00001 2.05664 A32 1.90210 0.00008 -0.00016 0.00026 0.00009 1.90219 A33 1.86056 0.00000 0.00008 -0.00008 0.00001 1.86056 A34 1.90527 -0.00003 -0.00007 -0.00017 -0.00024 1.90503 A35 1.98905 -0.00010 -0.00007 0.00001 -0.00007 1.98899 A36 1.90678 0.00004 -0.00009 0.00011 0.00002 1.90680 A37 1.89838 0.00000 0.00032 -0.00014 0.00017 1.89856 A38 1.99996 0.00001 -0.00034 0.00007 -0.00027 1.99969 A39 1.87083 0.00001 0.00002 0.00008 0.00010 1.87093 A40 1.90562 0.00002 0.00005 0.00003 0.00008 1.90570 A41 1.90297 0.00000 0.00018 -0.00002 0.00016 1.90313 A42 1.92329 -0.00004 0.00007 -0.00015 -0.00008 1.92322 A43 1.85496 0.00001 0.00005 -0.00002 0.00003 1.85499 A44 1.93066 -0.00002 0.00021 -0.00005 0.00016 1.93082 A45 1.96017 -0.00005 -0.00013 -0.00007 -0.00020 1.95996 A46 1.93221 0.00007 -0.00019 0.00016 -0.00003 1.93218 A47 1.87696 0.00004 -0.00009 0.00010 0.00001 1.87697 A48 1.87066 -0.00003 0.00024 -0.00009 0.00015 1.87082 A49 1.88993 -0.00001 -0.00003 -0.00005 -0.00008 1.88985 A50 2.00972 -0.00019 0.00021 -0.00023 -0.00002 2.00970 A51 1.87788 0.00007 -0.00019 0.00008 -0.00012 1.87777 A52 1.88753 0.00006 0.00010 0.00002 0.00013 1.88765 A53 1.91938 0.00005 -0.00013 0.00010 -0.00003 1.91935 A54 1.90700 0.00005 -0.00002 0.00002 0.00000 1.90700 A55 1.85594 -0.00003 0.00002 0.00002 0.00004 1.85598 A56 1.94607 -0.00002 0.00011 -0.00003 0.00007 1.94615 A57 1.95598 -0.00003 0.00008 -0.00006 0.00002 1.95600 A58 1.92645 0.00004 -0.00022 0.00009 -0.00013 1.92633 A59 1.88105 0.00001 -0.00006 0.00001 -0.00004 1.88100 A60 1.87574 -0.00001 0.00002 -0.00002 0.00000 1.87574 A61 1.87512 0.00000 0.00007 0.00000 0.00007 1.87520 A62 2.18727 0.00000 0.00011 0.00000 0.00011 2.18738 A63 1.94755 0.00003 0.00004 0.00002 0.00006 1.94761 A64 2.14835 -0.00003 -0.00016 -0.00001 -0.00017 2.14818 A65 2.02047 0.00003 0.00000 0.00003 0.00002 2.02049 A66 1.87692 0.00000 0.00006 0.00002 0.00007 1.87699 A67 1.89711 0.00001 -0.00007 -0.00006 -0.00012 1.89699 A68 1.89755 -0.00001 0.00010 0.00006 0.00016 1.89771 A69 1.95751 -0.00001 -0.00011 -0.00016 -0.00026 1.95725 A70 1.95784 0.00001 0.00018 0.00013 0.00030 1.95814 A71 1.87555 0.00000 -0.00015 0.00001 -0.00015 1.87540 A72 1.93697 0.00001 0.00002 -0.00002 0.00000 1.93697 A73 1.93710 -0.00002 -0.00003 -0.00001 -0.00004 1.93706 A74 1.91634 0.00000 -0.00008 0.00004 -0.00004 1.91630 A75 1.89135 0.00000 0.00001 0.00000 0.00001 1.89136 A76 1.89012 0.00000 0.00004 0.00001 0.00005 1.89017 A77 1.89067 0.00000 0.00005 -0.00003 0.00002 1.89069 A78 1.92312 -0.00004 0.00018 -0.00007 0.00012 1.92324 A79 1.91722 0.00001 0.00030 -0.00003 0.00026 1.91749 A80 1.87642 0.00000 0.00047 0.00006 0.00053 1.87695 A81 2.05440 0.00000 0.00029 0.00059 0.00086 2.05527 A82 2.11738 0.00004 0.00036 0.00057 0.00091 2.11829 A83 2.05847 -0.00002 0.00071 0.00065 0.00134 2.05981 A84 2.14096 0.00003 -0.00021 0.00010 -0.00010 2.14086 A85 2.01217 0.00001 0.00027 0.00029 0.00056 2.01273 A86 2.13005 -0.00004 -0.00006 -0.00039 -0.00045 2.12960 A87 1.90027 0.00005 -0.00031 0.00013 -0.00018 1.90009 A88 1.89831 -0.00007 0.00020 -0.00027 -0.00008 1.89823 A89 1.97459 0.00001 0.00041 0.00045 0.00086 1.97545 A90 1.88458 0.00000 -0.00048 -0.00038 -0.00085 1.88373 A91 1.91133 -0.00003 -0.00007 -0.00025 -0.00032 1.91101 A92 1.89272 0.00004 0.00021 0.00029 0.00050 1.89322 D1 -1.12675 0.00000 -0.00012 0.00017 0.00005 -1.12670 D2 0.90632 0.00001 -0.00037 0.00017 -0.00020 0.90612 D3 2.93688 0.00004 0.00000 0.00040 0.00041 2.93729 D4 0.94989 -0.00002 0.00001 0.00017 0.00018 0.95007 D5 2.98296 -0.00001 -0.00024 0.00017 -0.00007 2.98289 D6 -1.26966 0.00002 0.00014 0.00040 0.00054 -1.26913 D7 2.97804 -0.00002 0.00023 0.00038 0.00061 2.97865 D8 -1.27207 -0.00001 -0.00002 0.00038 0.00036 -1.27171 D9 0.75849 0.00002 0.00035 0.00061 0.00097 0.75946 D10 0.79298 -0.00001 0.00010 -0.00015 -0.00005 0.79294 D11 3.03684 0.00000 0.00022 -0.00040 -0.00018 3.03666 D12 -1.26176 0.00002 -0.00014 -0.00028 -0.00042 -1.26218 D13 -1.26575 -0.00002 0.00008 -0.00018 -0.00010 -1.26585 D14 0.97812 -0.00001 0.00020 -0.00044 -0.00024 0.97788 D15 2.96270 0.00000 -0.00016 -0.00032 -0.00048 2.96222 D16 2.99474 -0.00005 0.00015 -0.00031 -0.00016 2.99458 D17 -1.04458 -0.00003 0.00026 -0.00056 -0.00030 -1.04488 D18 0.94000 -0.00002 -0.00009 -0.00044 -0.00053 0.93947 D19 1.25122 0.00004 0.00440 0.00482 0.00922 1.26044 D20 -1.53946 -0.00002 -0.00007 -0.00111 -0.00119 -1.54065 D21 -0.91454 0.00002 0.00465 0.00486 0.00951 -0.90503 D22 2.57796 -0.00003 0.00018 -0.00106 -0.00089 2.57707 D23 -2.97989 0.00004 0.00460 0.00491 0.00950 -2.97039 D24 0.51261 -0.00002 0.00012 -0.00102 -0.00090 0.51171 D25 0.86154 -0.00002 -0.00006 0.00008 0.00001 0.86155 D26 -1.27345 0.00001 -0.00071 0.00020 -0.00051 -1.27396 D27 2.99520 0.00000 -0.00042 0.00016 -0.00026 2.99495 D28 -1.17754 -0.00002 0.00032 0.00008 0.00040 -1.17714 D29 2.97066 0.00001 -0.00032 0.00020 -0.00012 2.97053 D30 0.95613 0.00000 -0.00003 0.00016 0.00013 0.95626 D31 3.03405 -0.00003 -0.00007 -0.00019 -0.00026 3.03379 D32 0.89906 0.00000 -0.00071 -0.00007 -0.00078 0.89828 D33 -1.11547 -0.00001 -0.00042 -0.00011 -0.00053 -1.11600 D34 0.94982 -0.00002 -0.00792 -0.00234 -0.01026 0.93956 D35 3.01394 -0.00003 -0.00705 -0.00233 -0.00938 3.00456 D36 -1.20944 -0.00003 -0.00775 -0.00216 -0.00990 -1.21935 D37 0.85467 -0.00004 -0.00688 -0.00215 -0.00902 0.84565 D38 2.99461 -0.00002 -0.00792 -0.00227 -0.01019 2.98442 D39 -1.22446 -0.00003 -0.00705 -0.00226 -0.00931 -1.23377 D40 -0.30673 0.00001 0.00077 -0.00039 0.00038 -0.30635 D41 2.83120 0.00000 0.00092 -0.00053 0.00040 2.83160 D42 1.81943 -0.00001 0.00124 -0.00046 0.00078 1.82020 D43 -1.32582 -0.00001 0.00139 -0.00060 0.00079 -1.32503 D44 -2.43842 0.00000 0.00115 -0.00044 0.00072 -2.43770 D45 0.69952 -0.00001 0.00131 -0.00058 0.00073 0.70025 D46 -0.01865 0.00003 -0.00109 0.00044 -0.00065 -0.01930 D47 3.12014 0.00002 -0.00051 0.00023 -0.00029 3.11986 D48 3.12649 0.00003 -0.00124 0.00057 -0.00066 3.12582 D49 -0.01790 0.00003 -0.00066 0.00036 -0.00030 -0.01821 D50 -3.12520 -0.00002 -0.00132 -0.00049 -0.00181 -3.12701 D51 0.02228 0.00001 -0.00129 -0.00099 -0.00228 0.02000 D52 0.01289 -0.00002 -0.00118 -0.00062 -0.00179 0.01110 D53 -3.12281 0.00001 -0.00114 -0.00112 -0.00227 -3.12507 D54 -0.23362 -0.00001 0.00060 -0.00011 0.00049 -0.23313 D55 -2.49712 0.00001 0.00040 0.00024 0.00064 -2.49648 D56 1.82426 0.00000 0.00040 0.00021 0.00062 1.82488 D57 2.91070 0.00000 0.00004 0.00010 0.00014 2.91084 D58 0.64720 0.00002 -0.00016 0.00045 0.00029 0.64749 D59 -1.31461 0.00001 -0.00016 0.00042 0.00026 -1.31434 D60 -1.14352 -0.00002 0.00073 -0.00042 0.00032 -1.14321 D61 1.09185 -0.00004 0.00094 -0.00063 0.00031 1.09216 D62 3.10410 -0.00005 0.00123 -0.00066 0.00056 3.10466 D63 2.01630 0.00007 0.00081 -0.00054 0.00028 2.01658 D64 -2.11280 0.00001 0.00068 -0.00042 0.00026 -2.11254 D65 -0.06505 0.00000 0.00107 -0.00072 0.00034 -0.06471 D66 -2.47610 -0.00003 0.00012 0.00066 0.00078 -2.47532 D67 -0.36200 -0.00001 0.00014 0.00074 0.00088 -0.36111 D68 1.64044 0.00001 0.00024 0.00077 0.00101 1.64145 D69 1.73158 -0.00003 0.00018 0.00057 0.00075 1.73233 D70 -2.43750 -0.00002 0.00020 0.00065 0.00085 -2.43665 D71 -0.43506 0.00001 0.00029 0.00069 0.00098 -0.43408 D72 -0.39569 0.00001 -0.00012 0.00067 0.00055 -0.39514 D73 1.71842 0.00002 -0.00009 0.00075 0.00066 1.71907 D74 -2.56233 0.00004 0.00000 0.00078 0.00078 -2.56155 D75 3.13796 -0.00003 0.00064 -0.00205 -0.00140 3.13656 D76 -0.99836 -0.00005 0.00048 -0.00201 -0.00154 -0.99990 D77 0.99981 -0.00002 0.00045 -0.00194 -0.00149 0.99833 D78 -1.04624 0.00002 0.00045 -0.00177 -0.00132 -1.04756 D79 1.10062 0.00001 0.00028 -0.00174 -0.00146 1.09917 D80 3.09880 0.00004 0.00026 -0.00166 -0.00141 3.09739 D81 1.08565 0.00000 0.00052 -0.00173 -0.00121 1.08444 D82 -3.05067 -0.00001 0.00035 -0.00170 -0.00135 -3.05202 D83 -1.05249 0.00002 0.00033 -0.00162 -0.00130 -1.05379 D84 -3.08003 0.00000 0.00070 -0.00078 -0.00008 -3.08011 D85 -0.98278 0.00000 0.00065 -0.00074 -0.00009 -0.98287 D86 1.13213 0.00001 0.00038 -0.00074 -0.00036 1.13177 D87 1.10682 -0.00002 0.00077 -0.00091 -0.00015 1.10667 D88 -3.07912 -0.00002 0.00072 -0.00087 -0.00016 -3.07928 D89 -0.96422 -0.00001 0.00045 -0.00088 -0.00042 -0.96464 D90 -0.92281 0.00000 0.00056 -0.00080 -0.00023 -0.92304 D91 1.17444 0.00000 0.00051 -0.00076 -0.00024 1.17419 D92 -2.99384 0.00001 0.00025 -0.00076 -0.00051 -2.99435 D93 -1.00686 0.00001 -0.00042 -0.00026 -0.00068 -1.00754 D94 1.10354 -0.00001 -0.00036 -0.00031 -0.00067 1.10287 D95 -3.09040 0.00000 -0.00037 -0.00028 -0.00065 -3.09105 D96 -3.13145 0.00001 -0.00022 -0.00027 -0.00049 -3.13195 D97 -1.02105 0.00000 -0.00016 -0.00032 -0.00048 -1.02153 D98 1.06819 0.00001 -0.00017 -0.00030 -0.00046 1.06773 D99 1.12082 -0.00001 -0.00015 -0.00037 -0.00052 1.12030 D100 -3.05196 -0.00002 -0.00009 -0.00042 -0.00051 -3.05248 D101 -0.96272 -0.00001 -0.00010 -0.00039 -0.00049 -0.96321 D102 3.13220 0.00000 0.00024 0.00093 0.00117 3.13337 D103 -0.00366 0.00003 0.00028 0.00044 0.00071 -0.00294 D104 3.13437 -0.00001 -0.00557 -0.00384 -0.00941 3.12496 D105 -1.02586 -0.00002 -0.00570 -0.00405 -0.00976 -1.03561 D106 1.01076 -0.00002 -0.00587 -0.00404 -0.00991 1.00085 D107 -1.05780 0.00000 -0.00167 0.00007 -0.00161 -1.05941 D108 1.04649 0.00000 -0.00167 0.00005 -0.00162 1.04487 D109 3.13632 0.00000 -0.00168 0.00004 -0.00164 3.13468 D110 3.14055 0.00000 -0.00156 0.00022 -0.00134 3.13921 D111 -1.03834 0.00001 -0.00156 0.00021 -0.00135 -1.03970 D112 1.05149 0.00000 -0.00157 0.00019 -0.00138 1.05011 D113 1.02777 0.00000 -0.00141 0.00023 -0.00118 1.02659 D114 3.13206 0.00000 -0.00141 0.00022 -0.00119 3.13087 D115 -1.06130 0.00000 -0.00142 0.00021 -0.00122 -1.06251 D116 -0.18365 0.00005 0.00327 0.00354 0.00682 -0.17683 D117 2.95632 0.00005 0.00297 0.00412 0.00709 2.96341 D118 -2.97355 -0.00002 -0.00113 -0.00238 -0.00352 -2.97707 D119 0.16642 -0.00001 -0.00143 -0.00181 -0.00324 0.16318 D120 2.55046 -0.00001 -0.01218 -0.00924 -0.02142 2.52904 D121 -1.68315 -0.00002 -0.01281 -0.00977 -0.02259 -1.70574 D122 0.42114 -0.00001 -0.01215 -0.00931 -0.02146 0.39968 D123 -0.59274 0.00000 -0.01248 -0.00866 -0.02115 -0.61388 D124 1.45683 -0.00001 -0.01311 -0.00920 -0.02231 1.43452 D125 -2.72207 -0.00001 -0.01245 -0.00874 -0.02118 -2.74325 Item Value Threshold Converged? Maximum Force 0.000188 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.047235 0.001800 NO RMS Displacement 0.007207 0.001200 NO Predicted change in Energy=-2.474539D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.102051 0.091392 -0.001840 2 6 0 0.002739 0.224389 1.537893 3 6 0 1.424324 0.182465 2.136401 4 6 0 2.361811 1.135266 1.428296 5 6 0 2.080189 1.640532 0.217013 6 6 0 0.840852 1.315382 -0.583717 7 8 0 1.106617 1.232280 -1.976740 8 6 0 2.021936 0.206297 -2.430346 9 6 0 1.253737 -0.793228 -3.325173 10 6 0 1.668294 -2.259657 -3.145510 11 1 0 1.130369 -2.902220 -3.851668 12 1 0 2.740486 -2.411826 -3.311348 13 1 0 1.423305 -2.610714 -2.136930 14 1 0 0.191291 -0.690874 -3.086098 15 1 0 1.363068 -0.494294 -4.376890 16 6 0 3.171217 0.929479 -3.147413 17 6 0 4.267635 0.016081 -3.705831 18 1 0 4.716768 -0.601082 -2.918025 19 1 0 3.887031 -0.656964 -4.481659 20 1 0 5.069854 0.612975 -4.153591 21 1 0 2.732843 1.527686 -3.957341 22 1 0 3.617832 1.642578 -2.444138 23 1 0 2.428175 -0.326072 -1.557988 24 1 0 0.163648 2.182430 -0.515036 25 1 0 2.778196 2.337276 -0.239488 26 6 0 3.646782 1.552975 2.066696 27 8 0 4.454652 2.322792 1.583127 28 8 0 3.820573 0.959750 3.271110 29 6 0 5.044014 1.293320 3.965202 30 6 0 5.035285 0.552518 5.289016 31 1 0 4.180640 0.855847 5.902317 32 1 0 4.980718 -0.529509 5.132405 33 1 0 5.953030 0.774336 5.844296 34 1 0 5.893288 1.005783 3.337053 35 1 0 5.087406 2.378799 4.099120 36 1 0 1.812969 -0.845624 2.079982 37 1 0 1.382856 0.424612 3.204787 38 1 0 -0.424557 1.213914 1.767846 39 7 0 -0.923884 -0.770329 2.075802 40 1 0 -0.657736 -1.703957 1.764339 41 1 0 -0.886029 -0.763849 3.093892 42 1 0 0.673214 -0.815958 -0.221661 43 7 0 -1.183899 -0.096618 -0.648498 44 1 0 -1.809106 0.697034 -0.693277 45 6 0 -1.715735 -1.344799 -0.827079 46 8 0 -1.075167 -2.373757 -0.624808 47 6 0 -3.161533 -1.374506 -1.293582 48 1 0 -3.298033 -2.223525 -1.966680 49 1 0 -3.809840 -1.526522 -0.422911 50 1 0 -3.470216 -0.453956 -1.799434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548654 0.000000 3 C 2.515706 1.543008 0.000000 4 C 2.870798 2.531191 1.512655 0.000000 5 C 2.522055 2.840067 2.498034 1.342316 0.000000 6 C 1.543555 2.528622 3.003828 2.528627 1.510908 7 O 2.492190 3.819298 4.256875 3.630316 2.434556 8 C 3.097871 4.452460 4.605745 3.983418 3.011466 9 C 3.626772 5.123470 5.550664 5.248084 4.376446 10 C 4.226489 5.556872 5.824265 5.738133 5.166013 11 H 4.984007 6.332030 6.742304 6.759865 6.171945 12 H 4.917345 6.161171 6.175808 5.932073 5.413587 13 H 3.688590 4.853879 5.105214 5.255854 4.903635 14 H 3.183167 4.717473 5.436689 5.331576 4.462502 15 H 4.590670 6.111600 6.548642 6.111722 5.116217 16 C 4.474014 5.699869 5.615013 4.651302 3.607672 17 C 5.574703 6.762349 6.499521 5.589633 4.776239 18 H 5.502660 6.539012 6.082874 5.239393 4.669565 19 H 5.912265 7.217999 7.111138 6.361285 5.533595 20 H 6.495241 7.630180 7.282804 6.226054 5.394084 21 H 4.962862 6.272930 6.376170 5.412647 4.226573 22 H 4.553210 5.562080 5.284388 4.102524 3.073447 23 H 2.829615 3.971174 3.861973 3.325328 2.671938 24 H 2.153975 2.841538 3.552363 3.115287 2.121951 25 H 3.501746 3.914912 3.481527 2.097548 1.086765 26 C 4.356625 3.914565 2.611987 1.494384 2.425533 27 O 5.141634 4.921877 3.751001 2.411260 2.823088 28 O 5.029280 4.256836 2.762924 2.356853 3.580491 29 C 6.450197 5.696392 4.204838 3.695278 4.791006 30 C 7.248626 6.285309 4.807802 4.732041 5.970057 31 H 7.216533 6.074684 4.715172 4.837673 6.111491 32 H 7.109667 6.186206 4.704347 4.832242 6.105999 33 H 8.299257 7.365698 5.882854 5.703348 6.885892 34 H 6.747054 6.208552 4.700113 4.016398 4.967624 35 H 6.848640 6.087299 4.700460 4.013545 4.965799 36 H 2.852932 2.171570 1.100543 2.156351 3.118178 37 H 3.468998 2.173325 1.096267 2.149256 3.300232 38 H 2.160824 1.102098 2.148973 2.808082 2.976716 39 N 2.472185 1.461999 2.534871 3.853096 4.276892 40 H 2.630578 2.050859 2.834077 4.158339 4.590867 41 H 3.360252 2.046376 2.673954 4.114525 4.780788 42 H 1.094455 2.151253 2.668608 3.062841 2.864673 43 N 1.451614 2.508279 3.825752 4.289834 3.797508 44 H 2.120710 2.912782 4.327463 4.699965 4.104319 45 C 2.459270 3.317921 4.579817 5.278620 4.940786 46 O 2.801944 3.548172 4.517300 5.323655 5.174886 47 C 3.803740 4.537217 5.934562 6.649430 6.232817 48 H 4.558509 5.400872 6.702590 7.405483 6.973142 49 H 4.254155 4.631004 6.071835 6.971467 6.718048 50 H 4.036067 4.864085 6.312871 6.852474 6.265774 6 7 8 9 10 6 C 0.000000 7 O 1.420581 0.000000 8 C 2.456637 1.447828 0.000000 9 C 3.483144 2.437744 1.545929 0.000000 10 C 4.475305 3.724933 2.591805 1.534455 0.000000 11 H 5.343360 4.539825 3.532411 2.177215 1.095860 12 H 4.994063 4.210726 2.854304 2.197834 1.095561 13 H 4.262154 3.859347 2.894824 2.178057 1.095671 14 H 3.272447 2.401462 2.141539 1.093812 2.155493 15 H 4.235068 2.967751 2.171168 1.098828 2.173929 16 C 3.485981 2.392642 1.535586 2.583805 3.525531 17 C 4.814418 3.802753 2.589635 3.143798 3.499931 18 H 4.913710 4.156973 2.855138 3.492173 3.477904 19 H 5.325721 4.192202 2.903736 2.879282 3.045769 20 H 5.578695 4.563931 3.524878 4.150474 4.564960 21 H 3.873763 2.579662 2.140834 2.823832 4.017001 22 H 3.358548 2.587084 2.147085 3.506895 4.418151 23 H 2.482573 2.085744 1.099752 2.172666 2.614650 24 H 1.102313 1.982058 3.320655 4.235529 5.377313 25 H 2.217219 2.652025 3.148469 4.652470 5.550553 26 C 3.867089 4.785881 4.967600 6.348510 6.754085 27 O 4.332394 5.007115 5.148361 6.636779 7.150009 28 O 4.885172 5.914369 6.025727 7.291950 7.494658 29 C 6.193522 7.128358 7.156647 8.477584 8.636049 30 C 7.257012 8.287805 8.293894 9.503440 9.507164 31 H 7.309856 8.465865 8.632218 9.820019 9.893504 32 H 7.294940 8.285680 8.154201 9.246110 9.082369 33 H 8.230822 9.212276 9.178554 10.422080 10.410604 34 H 6.402765 7.155412 6.992098 8.315475 8.398648 35 H 6.410385 7.353725 7.533312 8.937500 9.256904 36 H 3.565144 4.612333 4.636083 5.434260 5.415366 37 H 3.929376 5.251367 5.675456 6.643807 6.900220 38 H 2.672340 4.045585 4.962402 5.725742 6.370776 39 N 3.812811 4.955449 5.471473 5.823494 6.016609 40 H 4.107986 5.072485 5.331519 5.512376 5.461304 41 H 4.564004 5.802282 6.317804 6.766376 6.905950 42 H 2.168363 2.731926 2.782507 3.157421 3.409303 43 N 2.469324 2.962543 3.680233 3.686722 4.364494 44 H 2.723351 3.230357 4.234987 4.304505 5.181485 45 C 3.697557 3.991081 4.352764 3.919498 4.202826 46 O 4.157231 4.426218 4.416865 3.900491 3.727403 47 C 4.874269 5.047688 5.537105 4.894881 5.247891 48 H 5.618436 5.598538 5.866949 4.960833 5.104444 49 H 5.452634 5.847813 6.406408 5.882232 6.161167 50 H 4.815998 4.880802 5.567559 4.975813 5.610415 11 12 13 14 15 11 H 0.000000 12 H 1.767741 0.000000 13 H 1.763835 1.775888 0.000000 14 H 2.521511 3.083960 2.470742 0.000000 15 H 2.475503 2.590287 3.082253 1.754380 0.000000 16 C 4.398063 3.372940 4.075444 3.392531 2.609242 17 C 4.287212 2.895260 4.177525 4.183352 3.024453 18 H 4.362245 2.709094 3.936449 4.529487 3.658824 19 H 3.610713 2.400777 3.922351 3.950599 2.531368 20 H 5.288412 3.909572 5.268436 5.161390 3.875071 21 H 4.712022 3.992132 4.706925 3.484330 2.478045 22 H 5.368780 4.237921 4.795917 4.195032 3.658649 23 H 3.685350 2.742659 2.562133 2.733468 3.018105 24 H 6.158030 5.963778 5.214548 3.855775 4.849472 25 H 6.573849 5.656122 5.469792 4.895402 5.209459 26 C 7.823562 6.742728 6.320651 6.597466 7.136277 27 O 8.239454 7.022169 6.882396 7.004291 7.281186 28 O 8.537329 7.474147 6.909559 7.504022 8.163669 29 C 9.696526 8.484252 8.098582 8.786738 9.291685 30 C 10.523102 9.381881 8.842913 9.754631 10.392821 31 H 10.888868 9.881465 9.178749 9.954841 10.743542 32 H 10.058255 8.936371 8.356424 9.513592 10.174248 33 H 11.436207 10.212633 9.781459 10.728299 11.276072 34 H 9.467608 8.113042 7.938784 8.754901 9.070725 35 H 10.332586 9.130891 8.786877 9.220748 9.693715 36 H 6.315062 5.690318 4.587999 5.416842 6.482055 37 H 7.805454 7.235230 6.144003 6.499182 7.637185 38 H 7.137176 6.997264 5.769719 5.250548 6.623545 39 N 6.625693 6.718892 5.161727 5.281585 6.851538 40 H 6.014374 6.149114 4.513629 5.027318 6.577357 41 H 7.541836 7.542847 6.008780 6.273613 7.806643 42 H 4.211702 4.045563 2.729843 2.907387 4.224369 43 N 4.846394 5.277476 3.915817 2.861150 4.532779 44 H 5.618770 6.100664 4.844979 3.413718 5.005093 45 C 4.435539 5.212298 3.629301 3.027793 4.775306 46 O 3.944145 4.666707 2.930021 3.239438 4.853399 47 C 5.224762 6.323072 4.822882 3.862887 5.545591 48 H 4.860509 6.189289 4.740246 3.972089 5.524962 49 H 6.168840 7.213432 5.612410 4.878516 6.592300 50 H 5.600986 6.685204 5.358363 3.888221 5.477731 16 17 18 19 20 16 C 0.000000 17 C 1.532403 0.000000 18 H 2.187227 1.096927 0.000000 19 H 2.193034 1.095335 1.771027 0.000000 20 H 2.171956 1.095595 1.767831 1.766195 0.000000 21 H 1.098183 2.168823 3.089950 2.525817 2.517306 22 H 1.096618 2.158611 2.542879 3.084128 2.467929 23 H 2.157497 2.848493 2.676376 3.284144 3.820659 24 H 4.188648 5.631781 5.852623 6.136761 6.306594 25 H 3.254595 4.429662 4.423411 5.309519 4.852330 26 C 5.272746 6.005794 5.534643 6.915381 6.449860 27 O 5.095737 5.773124 5.373835 6.781059 6.017630 28 O 6.451359 7.054650 6.445522 7.919824 7.537052 29 C 7.364037 7.815295 7.146653 8.745951 8.147290 30 C 8.648132 9.043468 8.293839 9.911983 9.442863 31 H 9.106151 9.645169 8.955920 10.497703 10.098068 32 H 8.599903 8.883725 8.055074 9.676911 9.356438 33 H 9.413468 9.727303 8.955355 10.627432 10.038116 34 H 7.033051 7.295511 6.564466 8.241484 7.545998 35 H 7.634433 8.195836 7.632653 9.180769 8.439531 36 H 5.685200 6.343781 5.785493 6.884218 7.182775 37 H 6.618427 7.499699 7.046690 8.156110 8.232567 38 H 6.096742 7.308393 7.189215 7.819608 8.100191 39 N 6.851363 7.810095 7.535510 8.133759 8.754642 40 H 6.761744 7.559139 7.212916 7.795100 8.555429 41 H 7.634298 8.567659 8.219548 8.954467 9.481255 42 H 4.224523 5.074603 4.864862 5.338677 6.068968 43 N 5.124889 6.251336 6.342169 6.381335 7.204070 44 H 5.557017 6.816595 7.015814 6.973602 7.700710 45 C 5.868441 6.777900 6.804577 6.724586 7.806586 46 O 5.941942 6.614345 6.476706 6.515065 7.689874 47 C 6.989189 7.933803 8.081128 7.769231 8.937868 48 H 7.292925 8.079592 8.232522 7.772024 9.102189 49 H 7.886064 8.854535 8.932249 8.744791 9.866326 50 H 6.916616 7.983083 8.264357 7.833557 8.922623 21 22 23 24 25 21 H 0.000000 22 H 1.756755 0.000000 23 H 3.047316 2.464980 0.000000 24 H 4.344988 3.993027 3.536723 0.000000 25 H 3.805250 2.459284 2.992387 2.633584 0.000000 26 C 6.093025 4.511817 4.260769 4.381070 2.586127 27 O 5.856074 4.169151 4.581451 4.778567 2.476417 28 O 7.331863 5.759464 5.187707 5.403975 3.912599 29 C 8.256096 6.575379 6.322236 6.684386 4.889089 30 C 9.578482 7.937196 7.379052 7.750902 6.232509 31 H 9.988010 8.402323 7.753981 7.686252 6.471727 32 H 9.586891 7.998714 7.163674 7.902680 6.475090 33 H 10.344527 8.654775 8.272201 8.714400 7.038095 34 H 7.966743 6.245429 6.143475 7.003704 4.926289 35 H 8.436524 6.746548 6.811073 6.750733 4.915048 36 H 6.551950 5.469584 3.726022 4.315494 4.054930 37 H 7.371249 6.195879 4.933583 4.291092 4.179508 38 H 6.545639 5.853672 4.644438 2.548638 3.943217 39 N 7.419659 6.846836 4.963677 4.076022 5.359400 40 H 7.394401 6.869575 4.739121 4.579763 5.670319 41 H 8.250288 7.532957 5.728489 4.775640 5.844223 42 H 4.867242 4.433348 2.259567 3.055496 3.791325 43 N 5.378445 5.413478 3.731876 2.650991 4.667904 44 H 5.654502 5.780245 4.443987 2.475870 4.892817 45 C 6.151387 6.323468 4.329437 4.008840 5.839380 46 O 6.389677 6.439344 4.163801 4.722876 6.098418 47 C 7.089570 7.509086 5.693326 4.931000 7.082996 48 H 7.376027 7.937500 6.046223 5.788173 7.791319 49 H 8.039097 8.324594 6.453084 5.436305 7.639685 50 H 6.860132 7.419671 5.904715 4.669601 7.019049 26 27 28 29 30 26 C 0.000000 27 O 1.216188 0.000000 28 O 1.353785 2.260361 0.000000 29 C 2.371498 2.661098 1.445627 0.000000 30 C 3.648589 4.147845 2.390252 1.517020 0.000000 31 H 3.934842 4.569729 2.657761 2.165460 1.094790 32 H 3.938869 4.583639 2.651084 2.165427 1.094662 33 H 4.493920 4.774978 3.347093 2.150965 1.095351 34 H 2.638184 2.623061 2.074275 1.094767 2.179857 35 H 2.624525 2.594945 2.074649 1.094569 2.180338 36 H 3.019325 4.155023 2.951040 4.309151 4.757733 37 H 2.773773 3.958384 2.496645 3.838875 4.207209 38 H 4.096349 5.007037 4.510602 5.894060 6.530388 39 N 5.127262 6.224049 5.189587 6.591228 6.898287 40 H 5.406284 6.510304 5.424108 6.807159 7.065799 41 H 5.193186 6.350799 5.015407 6.336918 6.450842 42 H 4.437401 5.235292 5.025779 6.409583 7.160164 43 N 5.781774 6.528932 6.443911 7.874329 8.622859 44 H 6.173881 6.860013 6.890477 8.307962 9.091447 45 C 6.747416 7.571922 7.263389 8.695966 9.304983 46 O 6.705238 7.583630 7.089338 8.482925 8.992998 47 C 8.137246 8.941574 8.662273 10.104608 10.687930 48 H 8.874713 9.663035 9.393734 10.823362 11.392793 49 H 8.442905 9.335054 8.834621 10.276077 10.732415 50 H 8.344243 9.052932 8.992474 10.429578 11.117673 31 32 33 34 35 31 H 0.000000 32 H 1.775415 0.000000 33 H 1.775212 1.775441 0.000000 34 H 3.088078 2.532428 2.518611 0.000000 35 H 2.528464 3.088254 2.523736 1.765040 0.000000 36 H 4.807402 4.410425 5.825327 4.653702 5.019538 37 H 3.910272 4.191738 5.289216 4.549643 4.282800 38 H 6.199186 6.601271 7.581840 6.513133 6.097011 39 N 6.583527 6.653205 7.992464 7.156757 7.081415 40 H 6.861876 6.671983 8.154153 7.261683 7.424740 41 H 6.015131 6.215237 7.530170 7.010697 6.824123 42 H 7.252591 6.877693 8.197641 6.575132 6.954187 43 N 8.520484 8.462194 9.687656 8.196736 8.246020 44 H 8.910900 9.030210 10.148724 8.698607 8.564887 45 C 9.213840 9.001257 10.383060 8.986794 9.187783 46 O 8.980936 8.556897 10.057601 8.699253 9.103823 47 C 10.519646 10.406900 11.774637 10.445016 10.545783 48 H 11.284245 11.036503 12.473198 11.092268 11.326558 49 H 10.465751 10.446505 11.827318 10.709836 10.717335 50 H 10.934722 10.930433 12.195608 10.779125 10.772666 36 37 38 39 40 36 H 0.000000 37 H 1.750337 0.000000 38 H 3.057065 2.440193 0.000000 39 N 2.737892 2.832585 2.069151 0.000000 40 H 2.634530 3.281723 2.927176 1.019561 0.000000 41 H 2.884318 2.563704 2.425469 1.018814 1.644272 42 H 2.568556 3.712566 3.046903 2.798417 2.550327 43 N 4.121508 4.659154 2.851809 2.818387 2.946553 44 H 4.815619 5.045566 2.870761 3.256466 3.623574 45 C 4.599123 5.384053 3.866237 3.063293 2.822022 46 O 4.241746 5.342147 4.361132 3.144386 2.516129 47 C 6.033765 6.642561 4.854204 4.089603 3.965907 48 H 6.663064 7.461060 5.832627 4.908159 4.600177 49 H 6.192259 6.628061 4.875401 3.891546 3.840743 50 H 6.566225 7.026123 4.978284 4.647725 4.708824 41 42 43 44 45 41 H 0.000000 42 H 3.664266 0.000000 43 N 3.813057 2.036789 0.000000 44 H 4.162799 2.945077 1.011323 0.000000 45 C 4.049682 2.520572 1.368465 2.048342 0.000000 46 O 4.056637 2.376153 2.279857 3.158024 1.228819 47 C 4.980035 4.020731 2.441346 2.545723 1.519487 48 H 5.792910 4.560388 3.275805 3.516834 2.138812 49 H 4.636619 4.543476 2.998513 3.003370 2.140478 50 H 5.542444 4.448418 2.584490 2.303833 2.194829 46 47 48 49 50 46 O 0.000000 47 C 2.408046 0.000000 48 H 2.600832 1.092028 0.000000 49 H 2.870019 1.096119 1.769459 0.000000 50 H 3.286585 1.094798 1.785775 1.777795 0.000000 Stoichiometry C16H28N2O4 Framework group C1[X(C16H28N2O4)] Deg. of freedom 144 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.971831 -1.024792 -0.430596 2 6 0 -0.138202 -2.104613 -0.442445 3 6 0 -1.436265 -1.493983 0.125918 4 6 0 -1.766724 -0.168583 -0.523879 5 6 0 -0.850731 0.536340 -1.206414 6 6 0 0.591271 0.123832 -1.388927 7 8 0 1.477023 1.233933 -1.354695 8 6 0 1.548793 2.004075 -0.130792 9 6 0 2.967816 1.867192 0.467149 10 6 0 3.008653 1.770972 1.998040 11 1 0 4.044126 1.739197 2.355387 12 1 0 2.518547 2.623310 2.481328 13 1 0 2.519186 0.852920 2.341693 14 1 0 3.412603 0.963419 0.040788 15 1 0 3.587207 2.707140 0.123251 16 6 0 1.162094 3.444703 -0.495595 17 6 0 1.167313 4.436108 0.672885 18 1 0 0.492715 4.114746 1.475937 19 1 0 2.166581 4.558302 1.104499 20 1 0 0.831793 5.423434 0.336819 21 1 0 1.851888 3.785101 -1.279380 22 1 0 0.164110 3.426028 -0.949743 23 1 0 0.813610 1.610982 0.586451 24 1 0 0.703015 -0.246720 -2.421061 25 1 0 -1.145088 1.473349 -1.671632 26 6 0 -3.144236 0.402852 -0.428452 27 8 0 -3.507204 1.450472 -0.928311 28 8 0 -3.963577 -0.391222 0.300150 29 6 0 -5.319891 0.083014 0.459372 30 6 0 -6.072355 -0.949649 1.277145 31 1 0 -6.088408 -1.918024 0.766695 32 1 0 -5.608953 -1.085233 2.259571 33 1 0 -7.106962 -0.622432 1.426520 34 1 0 -5.294229 1.060438 0.951812 35 1 0 -5.760772 0.226450 -0.532158 36 1 0 -1.333529 -1.368720 1.214471 37 1 0 -2.266896 -2.195642 -0.013822 38 1 0 -0.333651 -2.381255 -1.491201 39 7 0 0.322945 -3.315805 0.234163 40 1 0 0.660705 -3.089687 1.169200 41 1 0 -0.450687 -3.970683 0.337165 42 1 0 1.047854 -0.636408 0.589800 43 7 0 2.289178 -1.548604 -0.742687 44 1 0 2.473874 -1.819370 -1.699424 45 6 0 3.109232 -2.042870 0.235019 46 8 0 2.867803 -1.910601 1.432606 47 6 0 4.345900 -2.772806 -0.261654 48 1 0 5.171415 -2.577165 0.425933 49 1 0 4.146800 -3.850647 -0.251852 50 1 0 4.638932 -2.483375 -1.276024 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3306474 0.1745918 0.1302015 Standard basis: 6-31G(d) (6D, 7F) There are 386 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 386 basis functions, 728 primitive gaussians, 386 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1969.0925421125 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 386 RedAO= T NBF= 386 NBsUse= 386 1.00D-06 NBFU= 386 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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) = -1036.97376899 A.U. after 10 cycles Convg = 0.4286D-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 0.000059557 0.000068309 0.000036510 2 6 0.000117525 0.000034357 -0.000194665 3 6 -0.000057535 0.000062938 0.000077454 4 6 -0.000277983 -0.000188017 -0.000123006 5 6 -0.000081482 -0.000017276 -0.000074447 6 6 0.000069312 -0.000017779 -0.000054264 7 8 0.000007705 -0.000191079 -0.000016203 8 6 -0.000112965 0.000194017 0.000122302 9 6 0.000030436 -0.000061683 -0.000038182 10 6 -0.000017423 0.000098679 -0.000014559 11 1 -0.000060305 -0.000017494 -0.000001655 12 1 0.000071271 0.000015431 -0.000008279 13 1 -0.000010960 -0.000068755 0.000013763 14 1 -0.000039780 -0.000011267 -0.000012220 15 1 0.000035106 -0.000023912 -0.000047842 16 6 -0.000063433 0.000035666 -0.000031213 17 6 -0.000032021 -0.000007340 0.000019827 18 1 0.000009929 -0.000023531 0.000056052 19 1 -0.000032597 -0.000019688 -0.000032941 20 1 0.000044611 -0.000000360 -0.000028058 21 1 0.000010744 0.000044860 -0.000037886 22 1 0.000028478 0.000038325 0.000046816 23 1 0.000068915 -0.000019632 0.000047327 24 1 0.000038293 0.000066806 0.000018951 25 1 0.000096888 0.000020619 0.000020589 26 6 0.000222183 0.000309750 0.000052227 27 8 -0.000121825 -0.000161552 0.000042574 28 8 0.000065394 -0.000023007 0.000039107 29 6 -0.000042182 -0.000059449 0.000010376 30 6 -0.000020686 0.000035827 -0.000041394 31 1 -0.000036780 0.000000920 0.000028011 32 1 0.000007709 -0.000059694 -0.000013267 33 1 0.000040282 0.000006331 0.000030797 34 1 0.000036900 -0.000033228 -0.000029785 35 1 -0.000011052 0.000073504 0.000017453 36 1 0.000040404 -0.000045903 -0.000040509 37 1 0.000011204 -0.000005723 0.000050155 38 1 -0.000009934 0.000055999 0.000007871 39 7 -0.000072197 -0.000040695 0.000075479 40 1 0.000029221 -0.000005914 -0.000002869 41 1 0.000020342 -0.000039709 -0.000007662 42 1 0.000021408 -0.000010007 -0.000031339 43 7 -0.000152165 -0.000129960 0.000180194 44 1 0.000012198 0.000005250 -0.000069575 45 6 0.000068887 0.000157983 0.000023365 46 8 -0.000042633 -0.000018090 -0.000002922 47 6 0.000062735 -0.000001537 -0.000024252 48 1 -0.000032557 -0.000026964 -0.000051967 49 1 0.000019817 -0.000031343 0.000060610 50 1 -0.000018961 0.000035016 -0.000046852 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309750 RMS 0.000072646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000210593 RMS 0.000042410 Search for a local minimum. Step number 18 out of a maximum of 277 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 DE= -3.46D-06 DEPred=-2.47D-06 R= 1.40D+00 SS= 1.41D+00 RLast= 6.43D-02 DXNew= 1.4964D+00 1.9302D-01 Trust test= 1.40D+00 RLast= 6.43D-02 DXMaxT set to 8.90D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00032 0.00208 0.00239 0.00255 0.00280 Eigenvalues --- 0.00325 0.00344 0.00417 0.00501 0.00690 Eigenvalues --- 0.01184 0.01247 0.01369 0.01388 0.01619 Eigenvalues --- 0.01742 0.01819 0.02055 0.02155 0.02547 Eigenvalues --- 0.03119 0.03193 0.03262 0.03443 0.03879 Eigenvalues --- 0.04112 0.04276 0.04540 0.04589 0.04721 Eigenvalues --- 0.04750 0.04873 0.04968 0.05251 0.05308 Eigenvalues --- 0.05318 0.05382 0.05490 0.05497 0.05532 Eigenvalues --- 0.05551 0.05572 0.05637 0.05765 0.05856 Eigenvalues --- 0.06137 0.06396 0.06950 0.07451 0.07864 Eigenvalues --- 0.08112 0.08600 0.08726 0.09291 0.09480 Eigenvalues --- 0.11278 0.12392 0.12462 0.12791 0.13652 Eigenvalues --- 0.15366 0.15433 0.15827 0.15916 0.15982 Eigenvalues --- 0.15996 0.16000 0.16000 0.16002 0.16009 Eigenvalues --- 0.16011 0.16028 0.16047 0.16123 0.16156 Eigenvalues --- 0.16170 0.16715 0.17249 0.18046 0.19139 Eigenvalues --- 0.20258 0.21313 0.21905 0.21991 0.22312 Eigenvalues --- 0.23202 0.24452 0.24813 0.24956 0.25033 Eigenvalues --- 0.25525 0.26604 0.27108 0.27641 0.27956 Eigenvalues --- 0.28113 0.28315 0.28805 0.28989 0.29145 Eigenvalues --- 0.30089 0.30496 0.30746 0.30798 0.31278 Eigenvalues --- 0.31687 0.31752 0.31868 0.31914 0.31964 Eigenvalues --- 0.31993 0.32009 0.32035 0.32069 0.32091 Eigenvalues --- 0.32112 0.32123 0.32151 0.32165 0.32180 Eigenvalues --- 0.32191 0.32205 0.32230 0.32234 0.32266 Eigenvalues --- 0.32354 0.32739 0.33175 0.34154 0.37977 Eigenvalues --- 0.39068 0.39112 0.40591 0.42741 0.44115 Eigenvalues --- 0.44432 0.44619 0.47364 0.49196 0.50047 Eigenvalues --- 0.54385 0.56058 0.99622 1.02529 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-8.42472158D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.87760 -0.69472 -0.61243 0.29085 0.13869 Iteration 1 RMS(Cart)= 0.00700076 RMS(Int)= 0.00005702 Iteration 2 RMS(Cart)= 0.00006214 RMS(Int)= 0.00000349 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000349 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92653 -0.00007 -0.00063 0.00005 -0.00058 2.92595 R2 2.91690 0.00000 0.00016 -0.00009 0.00006 2.91696 R3 2.06822 0.00003 -0.00001 0.00006 0.00005 2.06827 R4 2.74315 0.00004 0.00023 -0.00005 0.00018 2.74333 R5 2.91586 -0.00006 -0.00001 -0.00002 -0.00004 2.91583 R6 2.08266 0.00006 0.00013 0.00001 0.00015 2.08281 R7 2.76278 0.00009 0.00011 0.00010 0.00021 2.76299 R8 2.85850 -0.00007 -0.00006 -0.00006 -0.00011 2.85839 R9 2.07972 0.00006 0.00001 0.00005 0.00006 2.07979 R10 2.07164 0.00005 0.00003 0.00001 0.00004 2.07168 R11 2.53661 0.00003 0.00004 0.00000 0.00005 2.53666 R12 2.82398 0.00021 -0.00031 0.00031 0.00001 2.82398 R13 2.85520 -0.00004 -0.00028 0.00004 -0.00024 2.85496 R14 2.05369 0.00007 0.00005 0.00002 0.00007 2.05376 R15 2.68451 -0.00005 0.00015 -0.00006 0.00010 2.68461 R16 2.08307 0.00003 -0.00002 0.00005 0.00002 2.08309 R17 2.73600 -0.00017 0.00011 -0.00020 -0.00009 2.73591 R18 2.92138 0.00011 0.00031 0.00002 0.00033 2.92171 R19 2.90184 0.00000 -0.00014 0.00005 -0.00009 2.90175 R20 2.07823 0.00007 -0.00002 0.00008 0.00006 2.07829 R21 2.89970 -0.00003 0.00001 -0.00005 -0.00004 2.89966 R22 2.06701 0.00004 -0.00003 0.00006 0.00003 2.06704 R23 2.07648 0.00004 -0.00003 0.00005 0.00002 2.07650 R24 2.07088 0.00004 0.00000 0.00003 0.00003 2.07090 R25 2.07031 0.00007 0.00007 0.00003 0.00011 2.07042 R26 2.07052 0.00004 0.00003 0.00001 0.00004 2.07055 R27 2.89582 0.00002 0.00010 -0.00003 0.00006 2.89589 R28 2.07527 0.00005 0.00001 0.00004 0.00005 2.07531 R29 2.07231 0.00006 0.00000 0.00003 0.00003 2.07234 R30 2.07289 0.00006 0.00002 0.00004 0.00006 2.07295 R31 2.06988 0.00005 0.00002 0.00004 0.00006 2.06994 R32 2.07037 0.00004 0.00000 0.00002 0.00002 2.07040 R33 2.29826 -0.00020 0.00000 -0.00008 -0.00008 2.29818 R34 2.55828 0.00005 0.00011 -0.00004 0.00007 2.55835 R35 2.73184 -0.00002 -0.00012 0.00002 -0.00011 2.73173 R36 2.86675 0.00000 0.00002 -0.00001 0.00001 2.86676 R37 2.06881 0.00005 0.00011 0.00004 0.00015 2.06896 R38 2.06844 0.00008 -0.00001 0.00002 0.00001 2.06845 R39 2.06885 0.00004 0.00000 0.00004 0.00004 2.06889 R40 2.06861 0.00006 0.00003 0.00003 0.00006 2.06867 R41 2.06991 0.00005 0.00002 0.00003 0.00005 2.06996 R42 1.92669 0.00001 -0.00002 0.00003 0.00001 1.92670 R43 1.92528 -0.00001 -0.00008 0.00003 -0.00005 1.92523 R44 1.91112 0.00000 -0.00011 -0.00005 -0.00016 1.91096 R45 2.58602 -0.00012 -0.00037 -0.00032 -0.00069 2.58533 R46 2.32213 -0.00001 0.00013 0.00007 0.00020 2.32233 R47 2.87141 -0.00001 -0.00004 0.00004 -0.00001 2.87141 R48 2.06363 0.00006 0.00016 0.00009 0.00025 2.06388 R49 2.07137 0.00004 -0.00008 0.00000 -0.00008 2.07128 R50 2.06887 0.00006 -0.00005 0.00001 -0.00004 2.06883 A1 1.91494 0.00003 0.00045 0.00009 0.00054 1.91549 A2 1.88006 0.00001 0.00016 -0.00012 0.00004 1.88010 A3 1.97929 -0.00004 -0.00010 0.00021 0.00012 1.97940 A4 1.90912 -0.00003 -0.00022 -0.00004 -0.00025 1.90886 A5 1.93776 0.00002 -0.00040 -0.00005 -0.00045 1.93731 A6 1.83948 0.00001 0.00009 -0.00011 -0.00001 1.83947 A7 1.90100 0.00005 0.00018 -0.00006 0.00012 1.90112 A8 1.88538 -0.00002 -0.00017 0.00007 -0.00010 1.88528 A9 1.92626 0.00001 -0.00014 0.00010 -0.00004 1.92622 A10 1.87619 0.00000 0.00000 -0.00005 -0.00006 1.87613 A11 2.00725 -0.00007 -0.00045 -0.00008 -0.00053 2.00673 A12 1.86333 0.00003 0.00059 0.00004 0.00063 1.86397 A13 1.95228 -0.00007 0.00015 -0.00007 0.00008 1.95236 A14 1.90800 0.00003 -0.00001 -0.00005 -0.00005 1.90795 A15 1.91470 0.00003 -0.00012 0.00010 -0.00001 1.91469 A16 1.92363 -0.00002 0.00000 -0.00014 -0.00014 1.92349 A17 1.91827 0.00004 -0.00003 0.00010 0.00007 1.91834 A18 1.84384 0.00000 -0.00002 0.00007 0.00005 1.84389 A19 2.12880 0.00008 -0.00014 0.00016 0.00002 2.12882 A20 2.10482 -0.00001 0.00015 -0.00003 0.00012 2.10494 A21 2.04956 -0.00007 -0.00001 -0.00012 -0.00014 2.04943 A22 2.17648 -0.00003 0.00010 -0.00012 -0.00002 2.17646 A23 2.07787 -0.00006 -0.00011 -0.00009 -0.00019 2.07768 A24 2.02884 0.00009 0.00001 0.00020 0.00021 2.02904 A25 1.94279 -0.00004 0.00020 -0.00007 0.00013 1.94292 A26 1.99634 -0.00002 -0.00042 -0.00008 -0.00049 1.99585 A27 1.88198 0.00004 0.00008 0.00011 0.00018 1.88217 A28 1.95932 0.00005 0.00031 0.00013 0.00044 1.95976 A29 1.87720 -0.00004 -0.00010 -0.00016 -0.00027 1.87694 A30 1.79471 0.00000 -0.00008 0.00007 -0.00001 1.79470 A31 2.05664 -0.00005 0.00014 -0.00014 0.00001 2.05664 A32 1.90219 0.00006 0.00014 -0.00003 0.00011 1.90231 A33 1.86056 0.00002 0.00045 0.00001 0.00045 1.86102 A34 1.90503 -0.00002 -0.00010 0.00017 0.00007 1.90510 A35 1.98899 -0.00009 -0.00036 -0.00011 -0.00048 1.98851 A36 1.90680 0.00004 -0.00002 0.00009 0.00008 1.90688 A37 1.89856 -0.00001 -0.00010 -0.00012 -0.00021 1.89835 A38 1.99969 0.00004 -0.00014 0.00014 0.00000 1.99969 A39 1.87093 0.00000 0.00020 -0.00004 0.00016 1.87109 A40 1.90570 0.00000 0.00007 0.00000 0.00007 1.90577 A41 1.90313 -0.00002 0.00015 0.00001 0.00016 1.90330 A42 1.92322 -0.00005 -0.00037 -0.00007 -0.00044 1.92278 A43 1.85499 0.00001 0.00013 -0.00005 0.00007 1.85507 A44 1.93082 -0.00003 0.00001 -0.00008 -0.00007 1.93075 A45 1.95996 -0.00003 -0.00027 0.00001 -0.00025 1.95971 A46 1.93218 0.00008 0.00025 0.00012 0.00037 1.93255 A47 1.87697 0.00004 0.00016 0.00000 0.00016 1.87713 A48 1.87082 -0.00004 -0.00009 -0.00011 -0.00020 1.87062 A49 1.88985 -0.00001 -0.00006 0.00005 -0.00001 1.88984 A50 2.00970 -0.00020 -0.00062 -0.00025 -0.00087 2.00883 A51 1.87777 0.00009 0.00023 0.00023 0.00045 1.87822 A52 1.88765 0.00005 0.00024 -0.00005 0.00019 1.88785 A53 1.91935 0.00004 0.00006 0.00004 0.00010 1.91945 A54 1.90700 0.00006 0.00005 0.00004 0.00009 1.90709 A55 1.85598 -0.00003 0.00009 0.00002 0.00011 1.85609 A56 1.94615 -0.00003 -0.00010 -0.00010 -0.00020 1.94594 A57 1.95600 -0.00003 -0.00013 0.00001 -0.00013 1.95587 A58 1.92633 0.00006 0.00019 0.00007 0.00026 1.92659 A59 1.88100 0.00002 -0.00005 0.00004 -0.00001 1.88099 A60 1.87574 0.00000 0.00003 0.00002 0.00006 1.87580 A61 1.87520 -0.00001 0.00007 -0.00003 0.00003 1.87523 A62 2.18738 -0.00004 0.00006 -0.00004 0.00002 2.18739 A63 1.94761 0.00003 0.00004 0.00003 0.00006 1.94768 A64 2.14818 0.00001 -0.00009 0.00001 -0.00008 2.14810 A65 2.02049 0.00005 0.00014 -0.00002 0.00012 2.02061 A66 1.87699 -0.00001 0.00005 -0.00005 -0.00001 1.87699 A67 1.89699 0.00001 -0.00003 -0.00004 -0.00007 1.89692 A68 1.89771 0.00000 0.00009 -0.00001 0.00008 1.89779 A69 1.95725 -0.00001 -0.00024 -0.00001 -0.00025 1.95700 A70 1.95814 0.00001 0.00023 0.00001 0.00023 1.95838 A71 1.87540 0.00001 -0.00009 0.00010 0.00000 1.87540 A72 1.93697 0.00001 0.00007 -0.00004 0.00004 1.93701 A73 1.93706 -0.00001 -0.00012 0.00006 -0.00006 1.93701 A74 1.91630 0.00000 -0.00002 0.00001 -0.00001 1.91629 A75 1.89136 0.00000 0.00002 0.00000 0.00002 1.89137 A76 1.89017 0.00000 0.00006 -0.00002 0.00004 1.89021 A77 1.89069 0.00000 -0.00001 -0.00001 -0.00003 1.89066 A78 1.92324 -0.00005 -0.00017 -0.00004 -0.00022 1.92302 A79 1.91749 0.00002 0.00017 -0.00002 0.00015 1.91764 A80 1.87695 -0.00001 0.00025 -0.00011 0.00014 1.87709 A81 2.05527 0.00001 0.00076 0.00032 0.00104 2.05631 A82 2.11829 0.00004 0.00084 0.00021 0.00102 2.11931 A83 2.05981 -0.00003 0.00105 0.00037 0.00138 2.06119 A84 2.14086 0.00004 0.00001 -0.00002 -0.00001 2.14085 A85 2.01273 0.00002 0.00021 0.00037 0.00059 2.01332 A86 2.12960 -0.00006 -0.00022 -0.00036 -0.00058 2.12902 A87 1.90009 0.00005 0.00003 -0.00006 -0.00003 1.90005 A88 1.89823 -0.00009 -0.00014 -0.00039 -0.00053 1.89770 A89 1.97545 0.00002 0.00034 0.00077 0.00110 1.97655 A90 1.88373 0.00001 -0.00043 -0.00045 -0.00088 1.88285 A91 1.91101 -0.00003 -0.00022 -0.00014 -0.00037 1.91064 A92 1.89322 0.00004 0.00039 0.00023 0.00062 1.89384 D1 -1.12670 -0.00001 0.00093 -0.00006 0.00087 -1.12583 D2 0.90612 0.00001 0.00093 -0.00012 0.00081 0.90694 D3 2.93729 0.00004 0.00147 0.00002 0.00149 2.93878 D4 0.95007 -0.00002 0.00102 -0.00013 0.00089 0.95096 D5 2.98289 -0.00001 0.00102 -0.00019 0.00083 2.98372 D6 -1.26913 0.00003 0.00156 -0.00005 0.00151 -1.26762 D7 2.97865 -0.00002 0.00118 -0.00021 0.00097 2.97962 D8 -1.27171 -0.00001 0.00118 -0.00028 0.00091 -1.27080 D9 0.75946 0.00002 0.00172 -0.00014 0.00158 0.76104 D10 0.79294 -0.00002 -0.00115 0.00023 -0.00092 0.79201 D11 3.03666 0.00000 -0.00090 0.00028 -0.00062 3.03604 D12 -1.26218 0.00002 -0.00118 0.00040 -0.00078 -1.26296 D13 -1.26585 -0.00003 -0.00148 0.00035 -0.00114 -1.26699 D14 0.97788 -0.00001 -0.00123 0.00040 -0.00083 0.97704 D15 2.96222 0.00001 -0.00152 0.00052 -0.00100 2.96123 D16 2.99458 -0.00004 -0.00123 0.00053 -0.00070 2.99388 D17 -1.04488 -0.00002 -0.00098 0.00058 -0.00040 -1.04528 D18 0.93947 0.00000 -0.00126 0.00070 -0.00057 0.93890 D19 1.26044 0.00004 0.00666 0.00224 0.00890 1.26934 D20 -1.54065 -0.00002 -0.00218 -0.00078 -0.00296 -1.54360 D21 -0.90503 0.00001 0.00644 0.00200 0.00845 -0.89658 D22 2.57707 -0.00004 -0.00239 -0.00102 -0.00341 2.57366 D23 -2.97039 0.00003 0.00686 0.00214 0.00900 -2.96139 D24 0.51171 -0.00002 -0.00198 -0.00088 -0.00286 0.50885 D25 0.86155 -0.00003 -0.00009 0.00001 -0.00007 0.86148 D26 -1.27396 0.00002 -0.00019 0.00027 0.00009 -1.27387 D27 2.99495 -0.00001 -0.00010 0.00016 0.00006 2.99501 D28 -1.17714 -0.00003 0.00002 0.00000 0.00002 -1.17712 D29 2.97053 0.00002 -0.00009 0.00026 0.00017 2.97071 D30 0.95626 -0.00001 0.00000 0.00015 0.00015 0.95641 D31 3.03379 -0.00003 -0.00045 0.00003 -0.00042 3.03338 D32 0.89828 0.00002 -0.00055 0.00030 -0.00026 0.89802 D33 -1.11600 -0.00001 -0.00046 0.00018 -0.00028 -1.11628 D34 0.93956 0.00001 -0.00899 -0.00068 -0.00967 0.92990 D35 3.00456 -0.00002 -0.00869 -0.00085 -0.00954 2.99503 D36 -1.21935 -0.00001 -0.00879 -0.00061 -0.00940 -1.22874 D37 0.84565 -0.00004 -0.00848 -0.00078 -0.00926 0.83639 D38 2.98442 0.00002 -0.00892 -0.00052 -0.00945 2.97497 D39 -1.23377 -0.00001 -0.00862 -0.00069 -0.00931 -1.24308 D40 -0.30635 0.00000 -0.00035 -0.00035 -0.00070 -0.30705 D41 2.83160 0.00000 -0.00051 -0.00043 -0.00094 2.83066 D42 1.82020 -0.00002 -0.00025 -0.00056 -0.00081 1.81939 D43 -1.32503 -0.00002 -0.00041 -0.00064 -0.00105 -1.32608 D44 -2.43770 -0.00001 -0.00029 -0.00050 -0.00079 -2.43849 D45 0.70025 -0.00002 -0.00044 -0.00058 -0.00103 0.69922 D46 -0.01930 0.00004 0.00003 0.00058 0.00061 -0.01869 D47 3.11986 0.00003 0.00000 0.00014 0.00014 3.11999 D48 3.12582 0.00004 0.00018 0.00066 0.00084 3.12667 D49 -0.01821 0.00003 0.00015 0.00022 0.00037 -0.01784 D50 -3.12701 -0.00002 -0.00104 -0.00039 -0.00143 -3.12845 D51 0.02000 0.00003 -0.00126 0.00007 -0.00120 0.01880 D52 0.01110 -0.00003 -0.00119 -0.00047 -0.00166 0.00944 D53 -3.12507 0.00003 -0.00141 -0.00001 -0.00142 -3.12650 D54 -0.23313 -0.00001 0.00085 -0.00048 0.00038 -0.23275 D55 -2.49648 0.00001 0.00099 -0.00042 0.00057 -2.49591 D56 1.82488 0.00000 0.00099 -0.00048 0.00051 1.82539 D57 2.91084 0.00000 0.00089 -0.00005 0.00084 2.91168 D58 0.64749 0.00002 0.00103 0.00001 0.00103 0.64852 D59 -1.31434 0.00001 0.00103 -0.00006 0.00098 -1.31337 D60 -1.14321 -0.00002 -0.00169 -0.00003 -0.00172 -1.14493 D61 1.09216 -0.00005 -0.00150 -0.00008 -0.00157 1.09058 D62 3.10466 -0.00006 -0.00153 -0.00017 -0.00170 3.10297 D63 2.01658 0.00007 0.00134 0.00111 0.00245 2.01903 D64 -2.11254 0.00001 0.00125 0.00096 0.00221 -2.11033 D65 -0.06471 0.00000 0.00133 0.00092 0.00225 -0.06246 D66 -2.47532 -0.00002 0.00220 0.00083 0.00303 -2.47229 D67 -0.36111 -0.00001 0.00244 0.00090 0.00335 -0.35777 D68 1.64145 0.00001 0.00273 0.00082 0.00355 1.64500 D69 1.73233 -0.00003 0.00176 0.00091 0.00268 1.73500 D70 -2.43665 -0.00002 0.00201 0.00099 0.00300 -2.43365 D71 -0.43408 0.00000 0.00230 0.00090 0.00320 -0.43088 D72 -0.39514 0.00002 0.00215 0.00107 0.00322 -0.39191 D73 1.71907 0.00003 0.00240 0.00115 0.00354 1.72262 D74 -2.56155 0.00004 0.00268 0.00106 0.00375 -2.55780 D75 3.13656 -0.00002 -0.00089 0.00107 0.00018 3.13674 D76 -0.99990 -0.00003 -0.00106 0.00112 0.00007 -0.99984 D77 0.99833 0.00000 -0.00072 0.00123 0.00051 0.99884 D78 -1.04756 0.00002 -0.00062 0.00097 0.00035 -1.04721 D79 1.09917 0.00000 -0.00079 0.00102 0.00023 1.09940 D80 3.09739 0.00004 -0.00045 0.00113 0.00068 3.09808 D81 1.08444 0.00000 -0.00096 0.00093 -0.00003 1.08441 D82 -3.05202 -0.00001 -0.00113 0.00098 -0.00015 -3.05217 D83 -1.05379 0.00002 -0.00079 0.00109 0.00030 -1.05349 D84 -3.08011 0.00000 -0.00093 0.00041 -0.00052 -3.08063 D85 -0.98287 0.00000 -0.00090 0.00036 -0.00054 -0.98341 D86 1.13177 0.00002 -0.00099 0.00052 -0.00046 1.13131 D87 1.10667 -0.00002 -0.00120 0.00036 -0.00084 1.10583 D88 -3.07928 -0.00002 -0.00117 0.00031 -0.00086 -3.08014 D89 -0.96464 -0.00001 -0.00126 0.00048 -0.00078 -0.96542 D90 -0.92304 0.00000 -0.00123 0.00046 -0.00077 -0.92381 D91 1.17419 0.00000 -0.00121 0.00041 -0.00079 1.17340 D92 -2.99435 0.00001 -0.00129 0.00058 -0.00071 -2.99506 D93 -1.00754 0.00002 -0.00039 0.00039 0.00000 -1.00754 D94 1.10287 0.00000 -0.00062 0.00037 -0.00025 1.10263 D95 -3.09105 0.00001 -0.00049 0.00038 -0.00011 -3.09116 D96 -3.13195 0.00001 -0.00030 0.00025 -0.00005 -3.13199 D97 -1.02153 0.00000 -0.00052 0.00023 -0.00029 -1.02183 D98 1.06773 0.00000 -0.00040 0.00024 -0.00016 1.06757 D99 1.12030 -0.00001 -0.00047 0.00018 -0.00029 1.12001 D100 -3.05248 -0.00002 -0.00070 0.00016 -0.00053 -3.05301 D101 -0.96321 -0.00002 -0.00057 0.00017 -0.00040 -0.96361 D102 3.13337 -0.00002 0.00110 -0.00007 0.00103 3.13441 D103 -0.00294 0.00004 0.00089 0.00037 0.00126 -0.00168 D104 3.12496 0.00001 -0.00561 -0.00094 -0.00654 3.11842 D105 -1.03561 0.00000 -0.00588 -0.00100 -0.00688 -1.04249 D106 1.00085 0.00001 -0.00596 -0.00091 -0.00687 0.99398 D107 -1.05941 0.00001 -0.00060 0.00032 -0.00028 -1.05968 D108 1.04487 0.00001 -0.00060 0.00033 -0.00027 1.04460 D109 3.13468 0.00000 -0.00070 0.00036 -0.00034 3.13434 D110 3.13921 0.00001 -0.00045 0.00041 -0.00004 3.13917 D111 -1.03970 0.00001 -0.00045 0.00042 -0.00003 -1.03973 D112 1.05011 0.00001 -0.00055 0.00045 -0.00010 1.05000 D113 1.02659 0.00000 -0.00032 0.00028 -0.00004 1.02655 D114 3.13087 0.00000 -0.00032 0.00029 -0.00003 3.13084 D115 -1.06251 -0.00001 -0.00043 0.00032 -0.00010 -1.06262 D116 -0.17683 0.00004 0.00591 0.00196 0.00787 -0.16896 D117 2.96341 0.00005 0.00575 0.00185 0.00760 2.97101 D118 -2.97707 -0.00002 -0.00289 -0.00106 -0.00395 -2.98102 D119 0.16318 -0.00001 -0.00306 -0.00117 -0.00422 0.15896 D120 2.52904 0.00000 -0.00982 -0.01210 -0.02191 2.50713 D121 -1.70574 -0.00002 -0.01039 -0.01289 -0.02328 -1.72902 D122 0.39968 -0.00001 -0.00978 -0.01238 -0.02216 0.37752 D123 -0.61388 0.00001 -0.00998 -0.01221 -0.02218 -0.63607 D124 1.43452 -0.00001 -0.01055 -0.01300 -0.02355 1.41096 D125 -2.74325 0.00000 -0.00994 -0.01249 -0.02243 -2.76568 Item Value Threshold Converged? Maximum Force 0.000211 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.051234 0.001800 NO RMS Displacement 0.006999 0.001200 NO Predicted change in Energy=-1.592905D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.101882 0.090419 0.000726 2 6 0 0.004944 0.221737 1.540444 3 6 0 1.427369 0.179426 2.136874 4 6 0 2.363765 1.132988 1.428477 5 6 0 2.080824 1.638851 0.217723 6 6 0 0.840622 1.314253 -0.581649 7 8 0 1.104318 1.230868 -1.975101 8 6 0 2.019991 0.205714 -2.429711 9 6 0 1.252306 -0.793215 -3.325944 10 6 0 1.664462 -2.260120 -3.144818 11 1 0 1.126777 -2.902231 -3.851592 12 1 0 2.736797 -2.413643 -3.308838 13 1 0 1.417355 -2.610692 -2.136565 14 1 0 0.189395 -0.689206 -3.089587 15 1 0 1.364754 -0.495198 -4.377601 16 6 0 3.169279 0.929405 -3.146152 17 6 0 4.264942 0.015313 -3.705007 18 1 0 4.713411 -0.602539 -2.917319 19 1 0 3.883576 -0.657168 -4.480994 20 1 0 5.067776 0.611494 -4.152646 21 1 0 2.731383 1.528475 -3.955735 22 1 0 3.616371 1.641642 -2.442280 23 1 0 2.426447 -0.327460 -1.557905 24 1 0 0.164031 2.181723 -0.512068 25 1 0 2.778341 2.336056 -0.238914 26 6 0 3.649050 1.551209 2.065916 27 8 0 4.456700 2.320557 1.581339 28 8 0 3.823605 0.958814 3.270669 29 6 0 5.046701 1.293896 3.964521 30 6 0 5.034401 0.561111 5.292767 31 1 0 4.179671 0.870179 5.903113 32 1 0 4.977424 -0.521729 5.142542 33 1 0 5.951991 0.784012 5.847919 34 1 0 5.896283 1.000361 3.339430 35 1 0 5.092507 2.380092 4.091699 36 1 0 1.816106 -0.848566 2.078710 37 1 0 1.387358 0.420382 3.205603 38 1 0 -0.422135 1.211065 1.772016 39 7 0 -0.920130 -0.774345 2.078800 40 1 0 -0.658978 -1.706359 1.758380 41 1 0 -0.874170 -0.775312 3.096550 42 1 0 0.672071 -0.817112 -0.220994 43 7 0 -1.185170 -0.095855 -0.644456 44 1 0 -1.807273 0.699778 -0.694974 45 6 0 -1.717636 -1.342738 -0.827372 46 8 0 -1.079588 -2.372923 -0.622747 47 6 0 -3.160974 -1.370746 -1.301520 48 1 0 -3.289120 -2.205701 -1.993792 49 1 0 -3.811925 -1.547060 -0.437485 50 1 0 -3.473927 -0.441555 -1.788555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548345 0.000000 3 C 2.515545 1.542989 0.000000 4 C 2.870807 2.531196 1.512595 0.000000 5 C 2.522090 2.840260 2.498012 1.342341 0.000000 6 C 1.543589 2.528879 3.003744 2.528523 1.510782 7 O 2.491866 3.819165 4.256552 3.630445 2.434850 8 C 3.098299 4.452280 4.604953 3.982917 3.011061 9 C 3.629189 5.125209 5.551491 5.248820 4.377095 10 C 4.226244 5.555654 5.822703 5.737355 5.165464 11 H 4.984648 6.331804 6.741565 6.759605 6.171787 12 H 4.915925 6.158229 6.172065 5.929578 5.411991 13 H 3.687069 4.851593 5.103640 5.255507 4.903211 14 H 3.188340 4.722396 5.440864 5.334902 4.464936 15 H 4.594295 6.114437 6.549613 6.112247 5.117024 16 C 4.473886 5.698946 5.613117 4.649465 3.606065 17 C 5.573972 6.760544 6.496640 5.587158 4.774313 18 H 5.501034 6.536111 6.079014 5.236300 4.667209 19 H 5.911507 7.216231 7.108377 6.358957 5.531688 20 H 6.494776 7.628594 7.279925 6.223550 5.392353 21 H 4.963452 6.272879 6.374972 5.411219 4.225300 22 H 4.552603 5.560631 5.281899 4.100062 3.071405 23 H 2.829762 3.970524 3.860892 3.324954 2.671833 24 H 2.154152 2.842474 3.552762 3.115187 2.121651 25 H 3.501963 3.915123 3.481458 2.097484 1.086804 26 C 4.356755 3.914476 2.612027 1.494388 2.425454 27 O 5.141623 4.921875 3.750987 2.411237 2.822934 28 O 5.029697 4.256658 2.763129 2.356934 3.580532 29 C 6.450679 5.696051 4.204985 3.695343 4.791025 30 C 7.249620 6.284151 4.807912 4.732027 5.970026 31 H 7.216271 6.073031 4.715597 4.836213 6.108983 32 H 7.112236 6.184934 4.704098 4.833589 6.108374 33 H 8.300272 7.364636 5.882990 5.703386 6.885912 34 H 6.749076 6.208904 4.700135 4.018460 4.970961 35 H 6.847262 6.086929 4.700799 4.011740 4.962597 36 H 2.852766 2.171541 1.100575 2.156221 3.117786 37 H 3.468798 2.173312 1.096286 2.149269 3.300453 38 H 2.160535 1.102176 2.148970 2.808087 2.977185 39 N 2.471986 1.462111 2.534522 3.852895 4.277013 40 H 2.626151 2.050816 2.837655 4.160252 4.590269 41 H 3.359508 2.046561 2.670128 4.111970 4.779939 42 H 1.094481 2.151030 2.668915 3.063572 2.865103 43 N 1.451709 2.508191 3.825825 4.289760 3.797272 44 H 2.121365 2.917147 4.330478 4.700454 4.102703 45 C 2.459742 3.319851 4.582007 5.279763 4.940687 46 O 2.802257 3.547938 4.518277 5.324998 5.175801 47 C 3.804876 4.542665 5.939570 6.651640 6.232353 48 H 4.555125 5.406860 6.707944 7.403639 6.964745 49 H 4.265120 4.648583 6.087551 6.985958 6.730811 50 H 4.033724 4.860528 6.310096 6.848878 6.261669 6 7 8 9 10 6 C 0.000000 7 O 1.420632 0.000000 8 C 2.456644 1.447781 0.000000 9 C 3.484545 2.437948 1.546103 0.000000 10 C 4.474895 3.724111 2.591934 1.534435 0.000000 11 H 5.343514 4.539188 3.532549 2.177157 1.095874 12 H 4.993019 4.210262 2.854419 2.197679 1.095616 13 H 4.260936 3.857674 2.895039 2.178322 1.095690 14 H 3.275316 2.401218 2.141822 1.093829 2.155607 15 H 4.237697 2.969704 2.171380 1.098837 2.173598 16 C 3.485315 2.392969 1.535538 2.583511 3.526691 17 C 4.813374 3.802591 2.588907 3.142194 3.500558 18 H 4.912020 4.156286 2.854040 3.490355 3.477848 19 H 5.324562 4.191475 2.902633 2.876844 3.046193 20 H 5.578056 4.564463 3.524508 4.149030 4.565570 21 H 3.873670 2.580469 2.141150 2.823924 4.018627 22 H 3.357664 2.587933 2.147201 3.506877 4.418965 23 H 2.482566 2.085777 1.099784 2.172900 2.614209 24 H 1.102326 1.982102 3.320625 4.237038 5.377047 25 H 2.217274 2.652949 3.148498 4.653050 5.550662 26 C 3.866913 4.786240 4.967378 6.349240 6.754004 27 O 4.332111 5.007409 5.147681 6.636651 7.149528 28 O 4.885169 5.914950 6.026152 7.293591 7.495459 29 C 6.193479 7.129198 7.157605 8.479643 8.637898 30 C 7.256981 8.289513 8.297568 9.508975 9.513605 31 H 7.307434 8.464878 8.633753 9.824044 9.898995 32 H 7.297282 8.290560 8.161776 9.255563 9.092747 33 H 8.230832 9.214079 9.182276 10.427580 10.417244 34 H 6.405709 7.159631 6.995719 8.319294 8.401460 35 H 6.407396 7.350676 7.529745 8.935236 9.254742 36 H 3.564669 4.611298 4.634537 5.434263 5.413014 37 H 3.929530 5.251352 5.674775 6.644709 6.898531 38 H 2.673003 4.046151 4.962783 5.728009 6.370108 39 N 3.813198 4.955137 5.470968 5.825039 6.014468 40 H 4.104709 5.067090 5.326632 5.507921 5.454024 41 H 4.564640 5.801794 6.314914 6.765400 6.899564 42 H 2.168225 2.730925 2.782354 3.158790 3.408204 43 N 2.469045 2.961852 3.681187 3.690254 4.365347 44 H 2.720619 3.224615 4.231000 4.302564 5.178385 45 C 3.696574 3.988001 4.351442 3.919871 4.201277 46 O 4.157422 4.425564 4.418357 3.903905 3.728723 47 C 4.872393 5.041312 5.531767 4.889671 5.241523 48 H 5.607048 5.577872 5.847359 4.939058 5.085843 49 H 5.463889 5.852400 6.407217 5.878598 6.150522 50 H 4.811945 4.877717 5.568947 4.982420 5.616909 11 12 13 14 15 11 H 0.000000 12 H 1.767899 0.000000 13 H 1.763732 1.775945 0.000000 14 H 2.521272 3.083993 2.471486 0.000000 15 H 2.475303 2.589438 3.082260 1.754448 0.000000 16 C 4.398965 3.374830 4.076860 3.391579 2.608116 17 C 4.287380 2.896896 4.179075 4.181527 3.020612 18 H 4.361811 2.709315 3.937797 4.528124 3.654785 19 H 3.610595 2.402969 3.923628 3.947659 2.526141 20 H 5.288513 3.911129 5.269976 5.159507 3.871401 21 H 4.713466 3.994847 4.708370 3.482818 2.478084 22 H 5.369452 4.239093 4.797028 4.194761 3.658050 23 H 3.685049 2.741212 2.562472 2.735199 3.017618 24 H 6.158399 5.963090 5.213161 3.858300 4.852833 25 H 6.574097 5.655599 5.470254 4.897059 5.209891 26 C 7.823803 6.740937 6.321608 6.600597 7.136155 27 O 8.239092 7.020295 6.883142 7.006148 7.279943 28 O 8.538568 7.472919 6.911555 7.508416 8.164321 29 C 9.698707 8.484294 8.101926 8.791277 9.292395 30 C 10.530127 9.386999 8.850894 9.762235 10.397025 31 H 10.895206 9.885616 9.186037 9.961056 10.746213 32 H 10.069196 8.945701 8.367989 9.524768 10.182594 33 H 11.443408 10.218056 9.789735 10.735776 11.280088 34 H 9.470439 8.114015 7.942734 8.761020 9.073259 35 H 10.330819 9.126731 8.786691 9.221278 9.689814 36 H 6.313572 5.685315 4.586134 5.420597 6.481708 37 H 7.804593 7.231226 6.142236 6.503516 7.638311 38 H 7.137457 6.995173 5.767717 5.255491 6.627375 39 N 6.624747 6.714689 5.158033 5.286825 6.854468 40 H 6.007564 6.140703 4.505505 5.025647 6.573635 41 H 7.536859 7.533406 6.000433 6.277490 7.807316 42 H 4.211379 4.043116 2.727964 2.911728 4.226207 43 N 4.848357 5.277584 3.914579 2.867082 4.538498 44 H 5.616703 6.097069 4.841035 3.413229 5.005144 45 C 4.434931 5.210229 3.626273 3.030097 4.777403 46 O 3.946347 4.667069 2.929659 3.245076 4.857940 47 C 5.218536 6.316698 4.816208 3.858323 5.541758 48 H 4.841149 6.171245 4.726025 3.949758 5.501537 49 H 6.154948 7.202874 5.600317 4.876486 6.590063 50 H 5.610483 6.691299 5.361987 3.895375 5.488066 16 17 18 19 20 16 C 0.000000 17 C 1.532437 0.000000 18 H 2.187136 1.096958 0.000000 19 H 2.192998 1.095366 1.771070 0.000000 20 H 2.172186 1.095607 1.767903 1.766252 0.000000 21 H 1.098208 2.168946 3.089978 2.525961 2.517610 22 H 1.096635 2.158720 2.542736 3.084199 2.468428 23 H 2.157321 2.847385 2.674674 3.282740 3.819808 24 H 4.187865 5.630778 5.851001 6.135690 6.306040 25 H 3.253234 4.428277 4.421956 5.308124 4.851075 26 C 5.270908 6.003487 5.532100 6.913318 6.447198 27 O 5.093321 5.770301 5.371063 6.778436 6.014390 28 O 6.450162 7.053015 6.443662 7.918540 7.534865 29 C 7.363372 7.814575 7.146137 8.745641 8.145829 30 C 8.650414 9.047093 8.298351 9.916401 9.445606 31 H 9.105690 9.646452 8.958449 10.500007 10.098215 32 H 8.606836 8.892422 8.064589 9.686449 9.364447 33 H 9.415834 9.731157 8.960246 10.632111 10.041061 34 H 7.035934 7.297650 6.566231 8.243630 7.547771 35 H 7.628223 8.189363 7.626673 9.174832 8.431950 36 H 5.682555 6.339910 5.780590 6.880464 7.178783 37 H 6.616581 7.496740 7.042669 8.153282 8.229571 38 H 6.096389 7.307277 7.186993 7.818541 8.099397 39 N 6.850266 7.807749 7.531767 8.131434 8.752513 40 H 6.757014 7.553658 7.207160 7.788799 8.550344 41 H 7.630653 8.561351 8.210818 8.948144 9.475273 42 H 4.224088 5.073460 4.862987 5.337317 6.068033 43 N 5.125511 6.251644 6.341600 6.381715 7.204656 44 H 5.552212 6.811797 7.011003 6.968573 7.696076 45 C 5.866967 6.776158 6.802510 6.722540 7.805016 46 O 5.943551 6.615738 6.477512 6.516355 7.691359 47 C 6.983228 7.927304 8.075079 7.761697 8.931435 48 H 7.271020 8.057606 8.213619 7.748013 9.079369 49 H 7.887139 8.851751 8.928777 8.738570 9.864627 50 H 6.917715 7.985713 8.266349 7.837638 8.925162 21 22 23 24 25 21 H 0.000000 22 H 1.756860 0.000000 23 H 3.047469 2.464832 0.000000 24 H 4.344752 3.991999 3.536708 0.000000 25 H 3.803834 2.457504 2.992973 2.633068 0.000000 26 C 6.091216 4.509221 4.261013 4.380514 2.585800 27 O 5.853486 4.166123 4.581350 4.777932 2.475974 28 O 7.330646 5.757341 5.188610 5.403433 3.912358 29 C 8.255070 6.573726 6.323901 6.683454 4.888806 30 C 9.579899 7.937840 7.383948 7.748742 6.232153 31 H 9.986379 8.399884 7.757250 7.681150 6.468154 32 H 9.593053 8.003884 7.172253 7.902659 6.477883 33 H 10.345925 8.655521 8.277141 8.712262 7.037786 34 H 7.969626 6.247993 6.147094 7.006310 4.930537 35 H 8.429790 6.739226 6.808579 6.747141 4.910348 36 H 6.550006 5.466391 3.724115 4.315569 4.054515 37 H 7.370145 6.193429 4.932544 4.291845 4.179634 38 H 6.546186 5.852795 4.644336 2.550060 3.943665 39 N 7.419712 6.845216 4.962349 4.077541 5.359578 40 H 7.389845 6.865367 4.734866 4.577058 5.669697 41 H 8.248767 7.528961 5.723512 4.779544 5.843523 42 H 4.867323 4.432661 2.259408 3.055461 3.791987 43 N 5.379814 5.413488 3.732533 2.650515 4.667770 44 H 5.649663 5.775473 4.441199 2.472984 4.890117 45 C 6.150145 6.321872 4.328728 4.007731 5.838973 46 O 6.391651 6.440454 4.165419 4.722672 6.099625 47 C 7.083094 7.503880 5.689768 4.929395 7.081312 48 H 7.351173 7.917638 6.032039 5.776612 7.779539 49 H 8.040639 8.328661 6.454460 5.451386 7.651772 50 H 6.861746 7.418853 5.905982 4.663233 7.014796 26 27 28 29 30 26 C 0.000000 27 O 1.216146 0.000000 28 O 1.353820 2.260307 0.000000 29 C 2.371569 2.661145 1.445571 0.000000 30 C 3.648569 4.147781 2.390204 1.517023 0.000000 31 H 3.933121 4.567064 2.657895 2.165506 1.094810 32 H 3.940467 4.586056 2.650890 2.165416 1.094695 33 H 4.493960 4.774994 3.347059 2.150981 1.095376 34 H 2.641085 2.627966 2.074235 1.094848 2.179748 35 H 2.621910 2.590310 2.074665 1.094575 2.180511 36 H 3.019729 4.154931 2.952531 4.310820 4.761804 37 H 2.773609 3.958505 2.495885 3.837939 4.204400 38 H 4.095928 5.007031 4.509535 5.892547 6.526249 39 N 5.126965 6.223840 5.189163 6.590648 6.897062 40 H 5.409753 6.512876 5.429891 6.813469 7.074452 41 H 5.189838 6.348105 5.010649 6.331801 6.443649 42 H 4.438615 5.236104 5.027702 6.411886 7.164565 43 N 5.781748 6.528698 6.444249 7.874661 8.623531 44 H 6.174051 6.859000 6.892039 8.309081 9.092897 45 C 6.748878 7.572584 7.266115 8.698869 9.309712 46 O 6.707289 7.585330 7.092281 8.486460 8.999040 47 C 8.139649 8.942346 8.666955 10.109275 10.694900 48 H 8.873207 9.657448 9.397849 10.827492 11.403078 49 H 8.457684 9.349025 8.850487 10.291935 10.748844 50 H 8.340554 9.048773 8.989480 10.426446 11.114950 31 32 33 34 35 31 H 0.000000 32 H 1.775468 0.000000 33 H 1.775271 1.775471 0.000000 34 H 3.088070 2.532246 2.518417 0.000000 35 H 2.528701 3.088378 2.523983 1.765112 0.000000 36 H 4.813168 4.414501 5.829047 4.653579 5.021072 37 H 3.908438 4.186631 5.286770 4.548043 4.284129 38 H 6.193448 6.596838 7.577919 6.513340 6.095805 39 N 6.583145 6.650674 7.991294 7.155575 7.081952 40 H 6.872400 6.680189 8.162793 7.266189 7.431221 41 H 6.010470 6.204155 7.523164 7.003645 6.822619 42 H 7.256370 6.884100 8.202003 6.578163 6.954257 43 N 8.519706 8.464530 9.688352 8.198781 8.244435 44 H 8.911077 9.033315 10.150011 8.701238 8.564033 45 C 9.218170 9.007649 10.387769 8.990223 9.188839 46 O 8.986900 8.564629 10.063740 8.702912 9.105598 47 C 10.526802 10.415387 11.781494 10.449617 10.548723 48 H 11.296238 11.049831 12.483147 11.094761 11.327593 49 H 10.483884 10.461389 11.843743 10.723980 10.734288 50 H 10.929774 10.930318 12.192853 10.778506 10.766748 36 37 38 39 40 36 H 0.000000 37 H 1.750412 0.000000 38 H 3.057101 2.440209 0.000000 39 N 2.737242 2.832235 2.069775 0.000000 40 H 2.639026 3.287092 2.927054 1.019568 0.000000 41 H 2.877316 2.560485 2.429901 1.018788 1.644340 42 H 2.568744 3.712762 3.046782 2.797496 2.545658 43 N 4.121876 4.659115 2.851245 2.818992 2.940106 44 H 4.818668 5.049577 2.875075 3.264029 3.623124 45 C 4.601831 5.386507 3.867434 3.066744 2.817639 46 O 4.243416 5.342718 4.360287 3.143125 2.508184 47 C 6.039036 6.649032 4.859384 4.099225 3.966814 48 H 6.670114 7.469904 5.837397 4.924114 4.609315 49 H 6.204342 6.646462 4.896919 3.910403 3.845553 50 H 6.565504 7.022581 4.972147 4.646403 4.701533 41 42 43 44 45 41 H 0.000000 42 H 3.660424 0.000000 43 N 3.814906 2.036879 0.000000 44 H 4.173994 2.944955 1.011236 0.000000 45 C 4.053464 2.520848 1.368099 2.048764 0.000000 46 O 4.053113 2.377027 2.279617 3.158517 1.228925 47 C 4.992698 4.020732 2.441493 2.547053 1.519483 48 H 5.812880 4.556536 3.270896 3.510642 2.138879 49 H 4.659978 4.548176 3.008101 3.022120 2.140048 50 H 5.543859 4.448324 2.582030 2.297019 2.195578 46 47 48 49 50 46 O 0.000000 47 C 2.407750 0.000000 48 H 2.605717 1.092159 0.000000 49 H 2.860426 1.096075 1.768962 0.000000 50 H 3.289703 1.094778 1.785633 1.778137 0.000000 Stoichiometry C16H28N2O4 Framework group C1[X(C16H28N2O4)] Deg. of freedom 144 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.970769 -1.026184 -0.429940 2 6 0 -0.140044 -2.104781 -0.439745 3 6 0 -1.437123 -1.492554 0.129096 4 6 0 -1.767082 -0.167512 -0.521546 5 6 0 -0.850905 0.536514 -1.204807 6 6 0 0.590550 0.122846 -1.387974 7 8 0 1.477786 1.231831 -1.353897 8 6 0 1.549619 2.002804 -0.130578 9 6 0 2.969162 1.867442 0.466923 10 6 0 3.010430 1.768105 1.997582 11 1 0 4.046054 1.737089 2.354599 12 1 0 2.519119 2.618892 2.482507 13 1 0 2.522478 0.848692 2.339810 14 1 0 3.415928 0.965632 0.038437 15 1 0 3.586761 2.709588 0.125156 16 6 0 1.162105 3.443127 -0.495517 17 6 0 1.168062 4.433905 0.673537 18 1 0 0.494146 4.111738 1.476881 19 1 0 2.167697 4.555832 1.104456 20 1 0 0.832153 5.421477 0.338542 21 1 0 1.851108 3.784077 -1.279793 22 1 0 0.163680 3.424172 -0.948722 23 1 0 0.814949 1.609816 0.587299 24 1 0 0.701273 -0.247551 -2.420286 25 1 0 -1.145108 1.473402 -1.670455 26 6 0 -3.144328 0.404648 -0.426570 27 8 0 -3.506411 1.452750 -0.925959 28 8 0 -3.964556 -0.389237 0.301305 29 6 0 -5.321011 0.084943 0.458968 30 6 0 -6.076778 -0.952057 1.268169 31 1 0 -6.092082 -1.917332 0.751816 32 1 0 -5.616413 -1.093946 2.251169 33 1 0 -7.111574 -0.624861 1.416454 34 1 0 -5.296234 1.059317 0.957640 35 1 0 -5.758570 0.234913 -0.533073 36 1 0 -1.333293 -1.366253 1.217458 37 1 0 -2.268431 -2.193723 -0.009225 38 1 0 -0.336634 -2.382196 -1.488165 39 7 0 0.320362 -3.315487 0.238477 40 1 0 0.667188 -3.086788 1.169567 41 1 0 -0.455720 -3.965856 0.350927 42 1 0 1.048697 -0.637466 0.590214 43 7 0 2.287308 -1.551178 -0.743896 44 1 0 2.473863 -1.815260 -1.702048 45 6 0 3.110560 -2.042823 0.231929 46 8 0 2.869186 -1.914468 1.430061 47 6 0 4.351003 -2.765243 -0.266305 48 1 0 5.181323 -2.548133 0.409153 49 1 0 4.165640 -3.845089 -0.235455 50 1 0 4.630334 -2.489629 -1.288338 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3310046 0.1744962 0.1301602 Standard basis: 6-31G(d) (6D, 7F) There are 386 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 386 basis functions, 728 primitive gaussians, 386 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1969.0854381309 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 386 RedAO= T NBF= 386 NBsUse= 386 1.00D-06 NBFU= 386 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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) = -1036.97377241 A.U. after 10 cycles Convg = 0.4761D-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 0.000014203 0.000055410 -0.000056990 2 6 0.000075370 0.000030285 -0.000082598 3 6 -0.000024881 0.000041985 0.000060051 4 6 -0.000286363 -0.000145283 -0.000141715 5 6 -0.000007763 0.000000057 -0.000040821 6 6 0.000029448 -0.000028607 -0.000048363 7 8 0.000004297 -0.000172737 0.000001655 8 6 -0.000130847 0.000162523 0.000078015 9 6 0.000042569 -0.000041336 -0.000012268 10 6 -0.000008433 0.000069758 -0.000001569 11 1 -0.000036441 -0.000016128 -0.000012563 12 1 0.000036814 0.000006064 -0.000006892 13 1 -0.000008739 -0.000040178 0.000012804 14 1 -0.000037859 -0.000002883 -0.000001267 15 1 0.000010555 -0.000006354 -0.000029665 16 6 -0.000010384 0.000014359 -0.000032655 17 6 -0.000014364 0.000003559 0.000020592 18 1 0.000013312 -0.000013109 0.000034722 19 1 -0.000017974 -0.000009411 -0.000021546 20 1 0.000033200 -0.000001812 -0.000019824 21 1 -0.000001192 0.000024301 -0.000017189 22 1 0.000024813 0.000032509 0.000031404 23 1 0.000040319 -0.000010528 0.000029447 24 1 0.000027101 0.000053159 0.000019103 25 1 0.000067689 0.000006525 0.000018380 26 6 0.000257087 0.000204104 0.000085676 27 8 -0.000098172 -0.000096358 0.000013973 28 8 -0.000002464 0.000005480 0.000027260 29 6 0.000005123 -0.000052621 -0.000007092 30 6 -0.000009400 0.000016019 -0.000036748 31 1 -0.000025611 0.000000441 0.000017941 32 1 0.000005604 -0.000040749 -0.000003900 33 1 0.000025164 0.000003529 0.000024280 34 1 0.000013756 -0.000012574 -0.000020781 35 1 -0.000013776 0.000046331 0.000028392 36 1 0.000029420 -0.000032251 -0.000033814 37 1 0.000009347 -0.000006576 0.000027659 38 1 -0.000000796 0.000023304 0.000027583 39 7 -0.000063411 -0.000025647 -0.000005141 40 1 0.000039274 -0.000010642 0.000022685 41 1 0.000001999 -0.000009924 0.000004086 42 1 0.000020096 -0.000018103 -0.000014089 43 7 -0.000081775 -0.000101698 0.000138578 44 1 0.000012745 0.000002987 -0.000063060 45 6 0.000053459 0.000149229 0.000083132 46 8 -0.000033178 -0.000027410 -0.000031659 47 6 0.000043630 -0.000019888 -0.000015117 48 1 -0.000022596 -0.000016139 -0.000043812 49 1 0.000014567 -0.000015639 0.000031554 50 1 -0.000014541 0.000022669 -0.000037833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000286363 RMS 0.000058658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000217685 RMS 0.000030925 Search for a local minimum. Step number 19 out of a maximum of 277 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 DE= -3.43D-06 DEPred=-1.59D-06 R= 2.15D+00 SS= 1.41D+00 RLast= 6.58D-02 DXNew= 1.4964D+00 1.9734D-01 Trust test= 2.15D+00 RLast= 6.58D-02 DXMaxT set to 8.90D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00030 0.00186 0.00234 0.00261 0.00284 Eigenvalues --- 0.00322 0.00346 0.00448 0.00501 0.00688 Eigenvalues --- 0.01134 0.01253 0.01366 0.01391 0.01616 Eigenvalues --- 0.01749 0.01800 0.02047 0.02166 0.02559 Eigenvalues --- 0.03114 0.03200 0.03256 0.03454 0.03911 Eigenvalues --- 0.04123 0.04257 0.04533 0.04580 0.04724 Eigenvalues --- 0.04747 0.04879 0.04957 0.05252 0.05308 Eigenvalues --- 0.05329 0.05363 0.05495 0.05497 0.05531 Eigenvalues --- 0.05550 0.05562 0.05636 0.05766 0.05867 Eigenvalues --- 0.06134 0.06330 0.06942 0.07454 0.07831 Eigenvalues --- 0.08069 0.08598 0.08719 0.09291 0.09469 Eigenvalues --- 0.11272 0.12300 0.12472 0.12704 0.13653 Eigenvalues --- 0.15332 0.15477 0.15759 0.15917 0.15982 Eigenvalues --- 0.15991 0.16000 0.16000 0.16003 0.16009 Eigenvalues --- 0.16011 0.16027 0.16034 0.16120 0.16144 Eigenvalues --- 0.16168 0.16616 0.16795 0.18006 0.19189 Eigenvalues --- 0.20057 0.21049 0.21897 0.21980 0.22317 Eigenvalues --- 0.23163 0.24460 0.24870 0.24957 0.25029 Eigenvalues --- 0.25339 0.26607 0.26935 0.27637 0.27882 Eigenvalues --- 0.28145 0.28278 0.28795 0.28991 0.29146 Eigenvalues --- 0.30118 0.30482 0.30745 0.30823 0.31305 Eigenvalues --- 0.31691 0.31756 0.31868 0.31914 0.31964 Eigenvalues --- 0.31995 0.32009 0.32031 0.32067 0.32091 Eigenvalues --- 0.32112 0.32123 0.32154 0.32164 0.32180 Eigenvalues --- 0.32191 0.32206 0.32227 0.32235 0.32268 Eigenvalues --- 0.32355 0.32771 0.33143 0.34463 0.35885 Eigenvalues --- 0.38434 0.39110 0.40270 0.42485 0.44111 Eigenvalues --- 0.44432 0.44605 0.47438 0.49101 0.50024 Eigenvalues --- 0.52355 0.54529 0.99302 1.01197 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-5.33386116D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.53227 -0.22173 -0.75278 0.23733 0.20491 Iteration 1 RMS(Cart)= 0.00486624 RMS(Int)= 0.00002486 Iteration 2 RMS(Cart)= 0.00003022 RMS(Int)= 0.00000319 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000319 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92595 -0.00001 -0.00050 0.00014 -0.00036 2.92559 R2 2.91696 -0.00001 0.00003 -0.00005 -0.00002 2.91694 R3 2.06827 0.00003 0.00006 0.00003 0.00009 2.06836 R4 2.74333 0.00000 0.00015 -0.00014 0.00001 2.74334 R5 2.91583 -0.00004 -0.00010 0.00003 -0.00008 2.91575 R6 2.08281 0.00003 0.00013 -0.00003 0.00010 2.08292 R7 2.76299 0.00005 0.00026 -0.00005 0.00020 2.76319 R8 2.85839 -0.00005 -0.00014 -0.00002 -0.00016 2.85823 R9 2.07979 0.00004 0.00009 0.00002 0.00011 2.07989 R10 2.07168 0.00003 0.00003 -0.00001 0.00002 2.07170 R11 2.53666 0.00000 0.00003 -0.00002 0.00001 2.53666 R12 2.82398 0.00022 0.00020 0.00026 0.00046 2.82444 R13 2.85496 -0.00001 -0.00020 0.00007 -0.00013 2.85483 R14 2.05376 0.00004 0.00009 0.00000 0.00009 2.05385 R15 2.68461 -0.00007 -0.00003 0.00002 0.00000 2.68460 R16 2.08309 0.00003 0.00004 0.00002 0.00006 2.08315 R17 2.73591 -0.00016 -0.00026 -0.00010 -0.00035 2.73555 R18 2.92171 0.00006 0.00034 -0.00004 0.00030 2.92201 R19 2.90175 0.00004 -0.00003 0.00014 0.00011 2.90186 R20 2.07829 0.00004 0.00010 -0.00001 0.00009 2.07838 R21 2.89966 -0.00002 -0.00007 0.00000 -0.00007 2.89959 R22 2.06704 0.00004 0.00004 0.00005 0.00008 2.06712 R23 2.07650 0.00003 0.00003 0.00001 0.00004 2.07654 R24 2.07090 0.00004 0.00005 0.00002 0.00007 2.07098 R25 2.07042 0.00004 0.00010 0.00000 0.00010 2.07052 R26 2.07055 0.00003 0.00005 0.00001 0.00006 2.07062 R27 2.89589 0.00002 0.00007 0.00002 0.00010 2.89599 R28 2.07531 0.00003 0.00005 -0.00001 0.00004 2.07535 R29 2.07234 0.00005 0.00007 0.00002 0.00009 2.07243 R30 2.07295 0.00004 0.00008 0.00001 0.00008 2.07303 R31 2.06994 0.00003 0.00006 0.00000 0.00007 2.07001 R32 2.07040 0.00003 0.00004 0.00002 0.00005 2.07045 R33 2.29818 -0.00013 -0.00012 -0.00002 -0.00015 2.29804 R34 2.55835 0.00003 0.00007 -0.00003 0.00004 2.55839 R35 2.73173 0.00000 -0.00009 0.00005 -0.00004 2.73170 R36 2.86676 0.00000 0.00001 0.00000 0.00001 2.86677 R37 2.06896 0.00003 0.00011 0.00000 0.00011 2.06907 R38 2.06845 0.00005 0.00008 -0.00001 0.00007 2.06851 R39 2.06889 0.00003 0.00004 0.00001 0.00006 2.06895 R40 2.06867 0.00004 0.00007 0.00001 0.00008 2.06876 R41 2.06996 0.00003 0.00006 0.00001 0.00007 2.07004 R42 1.92670 0.00001 0.00003 0.00000 0.00003 1.92673 R43 1.92523 0.00000 -0.00003 0.00002 -0.00001 1.92522 R44 1.91096 0.00000 -0.00008 -0.00006 -0.00015 1.91081 R45 2.58533 -0.00010 -0.00039 -0.00028 -0.00066 2.58467 R46 2.32233 0.00000 0.00009 0.00006 0.00015 2.32248 R47 2.87141 0.00000 0.00000 0.00004 0.00004 2.87145 R48 2.06388 0.00004 0.00015 0.00008 0.00023 2.06411 R49 2.07128 0.00002 0.00001 -0.00007 -0.00006 2.07122 R50 2.06883 0.00004 0.00002 0.00001 0.00003 2.06886 A1 1.91549 0.00002 0.00056 -0.00005 0.00052 1.91600 A2 1.88010 0.00000 0.00010 -0.00017 -0.00008 1.88002 A3 1.97940 -0.00002 -0.00017 0.00021 0.00004 1.97944 A4 1.90886 -0.00001 -0.00032 0.00006 -0.00026 1.90860 A5 1.93731 0.00001 -0.00020 -0.00002 -0.00022 1.93708 A6 1.83947 0.00001 0.00000 -0.00004 -0.00004 1.83943 A7 1.90112 0.00002 0.00022 -0.00018 0.00004 1.90116 A8 1.88528 0.00000 -0.00002 0.00011 0.00009 1.88536 A9 1.92622 0.00000 -0.00017 0.00007 -0.00010 1.92612 A10 1.87613 0.00000 -0.00001 0.00000 0.00000 1.87612 A11 2.00673 -0.00003 -0.00042 0.00008 -0.00035 2.00638 A12 1.86397 0.00001 0.00042 -0.00007 0.00036 1.86432 A13 1.95236 -0.00005 -0.00005 -0.00007 -0.00012 1.95225 A14 1.90795 0.00002 -0.00004 -0.00003 -0.00007 1.90788 A15 1.91469 0.00002 0.00010 0.00009 0.00019 1.91487 A16 1.92349 -0.00001 -0.00021 -0.00008 -0.00030 1.92319 A17 1.91834 0.00003 0.00015 0.00006 0.00021 1.91856 A18 1.84389 0.00000 0.00006 0.00004 0.00010 1.84399 A19 2.12882 0.00008 0.00013 0.00013 0.00027 2.12908 A20 2.10494 -0.00002 0.00006 -0.00002 0.00005 2.10498 A21 2.04943 -0.00006 -0.00020 -0.00011 -0.00031 2.04911 A22 2.17646 -0.00004 -0.00002 -0.00014 -0.00016 2.17630 A23 2.07768 -0.00004 -0.00031 0.00001 -0.00030 2.07737 A24 2.02904 0.00007 0.00033 0.00013 0.00046 2.02950 A25 1.94292 -0.00002 0.00007 -0.00005 0.00003 1.94294 A26 1.99585 -0.00003 -0.00056 0.00006 -0.00049 1.99535 A27 1.88217 0.00003 0.00034 -0.00006 0.00028 1.88245 A28 1.95976 0.00004 0.00040 0.00021 0.00061 1.96036 A29 1.87694 -0.00003 -0.00031 -0.00018 -0.00049 1.87645 A30 1.79470 0.00001 0.00006 -0.00002 0.00004 1.79473 A31 2.05664 -0.00006 -0.00009 0.00007 -0.00002 2.05662 A32 1.90231 0.00001 0.00017 -0.00003 0.00014 1.90245 A33 1.86102 0.00002 0.00038 0.00015 0.00054 1.86155 A34 1.90510 -0.00001 0.00001 -0.00003 -0.00001 1.90509 A35 1.98851 -0.00003 -0.00036 0.00006 -0.00031 1.98820 A36 1.90688 0.00002 0.00010 -0.00004 0.00007 1.90694 A37 1.89835 -0.00002 -0.00029 -0.00011 -0.00040 1.89794 A38 1.99969 0.00004 0.00009 0.00010 0.00019 1.99988 A39 1.87109 0.00000 0.00015 -0.00006 0.00009 1.87118 A40 1.90577 0.00000 0.00007 -0.00001 0.00006 1.90583 A41 1.90330 -0.00001 0.00007 -0.00001 0.00006 1.90336 A42 1.92278 -0.00002 -0.00043 0.00004 -0.00039 1.92239 A43 1.85507 0.00001 0.00007 -0.00007 0.00000 1.85506 A44 1.93075 -0.00002 -0.00013 -0.00001 -0.00014 1.93061 A45 1.95971 -0.00002 -0.00019 0.00002 -0.00017 1.95954 A46 1.93255 0.00005 0.00037 0.00004 0.00041 1.93297 A47 1.87713 0.00002 0.00018 -0.00005 0.00013 1.87726 A48 1.87062 -0.00002 -0.00025 0.00000 -0.00025 1.87037 A49 1.88984 -0.00001 0.00000 -0.00001 0.00000 1.88984 A50 2.00883 -0.00010 -0.00084 0.00008 -0.00076 2.00807 A51 1.87822 0.00004 0.00042 -0.00007 0.00034 1.87856 A52 1.88785 0.00003 0.00018 -0.00001 0.00017 1.88802 A53 1.91945 0.00003 0.00016 0.00006 0.00022 1.91967 A54 1.90709 0.00002 0.00007 -0.00005 0.00002 1.90710 A55 1.85609 -0.00002 0.00009 -0.00001 0.00008 1.85616 A56 1.94594 -0.00002 -0.00019 0.00000 -0.00019 1.94575 A57 1.95587 -0.00002 -0.00016 0.00000 -0.00016 1.95571 A58 1.92659 0.00004 0.00031 0.00006 0.00037 1.92696 A59 1.88099 0.00001 0.00000 0.00001 0.00000 1.88099 A60 1.87580 -0.00001 0.00003 -0.00004 -0.00001 1.87579 A61 1.87523 -0.00001 0.00002 -0.00004 -0.00002 1.87521 A62 2.18739 -0.00004 0.00001 -0.00013 -0.00012 2.18727 A63 1.94768 0.00000 0.00004 -0.00006 -0.00002 1.94765 A64 2.14810 0.00004 -0.00005 0.00019 0.00014 2.14824 A65 2.02061 0.00003 0.00010 0.00005 0.00015 2.02076 A66 1.87699 -0.00001 -0.00001 -0.00003 -0.00004 1.87695 A67 1.89692 0.00000 0.00000 -0.00005 -0.00005 1.89686 A68 1.89779 0.00000 0.00001 0.00002 0.00004 1.89783 A69 1.95700 0.00000 -0.00015 0.00000 -0.00014 1.95686 A70 1.95838 0.00000 0.00011 0.00000 0.00011 1.95849 A71 1.87540 0.00001 0.00003 0.00005 0.00008 1.87548 A72 1.93701 0.00000 0.00005 -0.00004 0.00001 1.93702 A73 1.93701 0.00000 -0.00007 0.00007 -0.00001 1.93700 A74 1.91629 0.00001 0.00002 0.00001 0.00003 1.91631 A75 1.89137 0.00000 0.00001 0.00000 0.00001 1.89138 A76 1.89021 0.00000 0.00002 -0.00002 0.00000 1.89021 A77 1.89066 0.00000 -0.00004 -0.00001 -0.00004 1.89062 A78 1.92302 -0.00003 -0.00027 -0.00001 -0.00028 1.92274 A79 1.91764 0.00000 0.00001 -0.00005 -0.00004 1.91760 A80 1.87709 -0.00001 -0.00007 0.00002 -0.00005 1.87704 A81 2.05631 0.00001 0.00065 0.00050 0.00111 2.05742 A82 2.11931 0.00003 0.00065 0.00030 0.00092 2.12024 A83 2.06119 -0.00002 0.00073 0.00059 0.00129 2.06247 A84 2.14085 0.00005 0.00007 0.00004 0.00010 2.14095 A85 2.01332 0.00002 0.00022 0.00025 0.00047 2.01379 A86 2.12902 -0.00007 -0.00029 -0.00029 -0.00058 2.12844 A87 1.90005 0.00003 0.00014 -0.00013 0.00001 1.90006 A88 1.89770 -0.00005 -0.00038 0.00008 -0.00030 1.89740 A89 1.97655 0.00002 0.00040 0.00031 0.00071 1.97726 A90 1.88285 0.00001 -0.00033 -0.00021 -0.00053 1.88231 A91 1.91064 -0.00003 -0.00021 -0.00023 -0.00044 1.91021 A92 1.89384 0.00002 0.00033 0.00015 0.00049 1.89432 D1 -1.12583 0.00000 0.00090 -0.00030 0.00060 -1.12523 D2 0.90694 0.00000 0.00099 -0.00033 0.00067 0.90760 D3 2.93878 0.00002 0.00140 -0.00031 0.00109 2.93987 D4 0.95096 -0.00001 0.00088 -0.00035 0.00053 0.95149 D5 2.98372 0.00000 0.00098 -0.00038 0.00060 2.98432 D6 -1.26762 0.00001 0.00138 -0.00036 0.00102 -1.26660 D7 2.97962 -0.00001 0.00085 -0.00038 0.00046 2.98008 D8 -1.27080 0.00000 0.00095 -0.00042 0.00053 -1.27027 D9 0.76104 0.00001 0.00135 -0.00040 0.00095 0.76199 D10 0.79201 -0.00001 -0.00096 0.00034 -0.00062 0.79140 D11 3.03604 0.00000 -0.00081 0.00064 -0.00017 3.03587 D12 -1.26296 0.00001 -0.00083 0.00061 -0.00022 -1.26317 D13 -1.26699 -0.00001 -0.00122 0.00054 -0.00068 -1.26766 D14 0.97704 0.00000 -0.00107 0.00084 -0.00023 0.97682 D15 2.96123 0.00001 -0.00109 0.00081 -0.00027 2.96095 D16 2.99388 -0.00002 -0.00091 0.00056 -0.00035 2.99353 D17 -1.04528 -0.00001 -0.00076 0.00086 0.00010 -1.04518 D18 0.93890 0.00001 -0.00078 0.00083 0.00006 0.93896 D19 1.26934 0.00003 0.00460 0.00461 0.00920 1.27854 D20 -1.54360 -0.00001 -0.00241 -0.00026 -0.00267 -1.54628 D21 -0.89658 0.00002 0.00413 0.00453 0.00866 -0.88792 D22 2.57366 -0.00003 -0.00287 -0.00034 -0.00322 2.57044 D23 -2.96139 0.00003 0.00462 0.00448 0.00911 -2.95228 D24 0.50885 -0.00002 -0.00238 -0.00038 -0.00277 0.50608 D25 0.86148 -0.00002 -0.00009 0.00017 0.00008 0.86156 D26 -1.27387 0.00002 0.00024 0.00035 0.00059 -1.27329 D27 2.99501 0.00000 0.00013 0.00027 0.00040 2.99541 D28 -1.17712 -0.00002 -0.00018 0.00014 -0.00004 -1.17716 D29 2.97071 0.00001 0.00015 0.00031 0.00046 2.97117 D30 0.95641 -0.00001 0.00005 0.00023 0.00028 0.95668 D31 3.03338 -0.00002 -0.00045 0.00017 -0.00027 3.03310 D32 0.89802 0.00001 -0.00012 0.00035 0.00023 0.89825 D33 -1.11628 -0.00001 -0.00022 0.00027 0.00005 -1.11623 D34 0.92990 0.00003 -0.00520 0.00049 -0.00471 0.92519 D35 2.99503 0.00000 -0.00545 0.00048 -0.00496 2.99006 D36 -1.22874 0.00002 -0.00504 0.00062 -0.00442 -1.23316 D37 0.83639 -0.00001 -0.00529 0.00061 -0.00468 0.83171 D38 2.97497 0.00003 -0.00507 0.00062 -0.00445 2.97052 D39 -1.24308 0.00000 -0.00532 0.00061 -0.00471 -1.24779 D40 -0.30705 -0.00001 -0.00085 -0.00021 -0.00106 -0.30811 D41 2.83066 0.00000 -0.00110 -0.00015 -0.00125 2.82940 D42 1.81939 -0.00002 -0.00108 -0.00036 -0.00144 1.81796 D43 -1.32608 -0.00002 -0.00133 -0.00030 -0.00163 -1.32771 D44 -2.43849 -0.00001 -0.00104 -0.00032 -0.00136 -2.43985 D45 0.69922 -0.00001 -0.00130 -0.00026 -0.00156 0.69766 D46 -0.01869 0.00002 0.00088 0.00023 0.00111 -0.01758 D47 3.11999 0.00002 0.00028 0.00017 0.00045 3.12044 D48 3.12667 0.00002 0.00113 0.00017 0.00130 3.12797 D49 -0.01784 0.00002 0.00053 0.00011 0.00064 -0.01720 D50 -3.12845 -0.00001 -0.00046 -0.00028 -0.00074 -3.12919 D51 0.01880 0.00003 -0.00031 -0.00002 -0.00034 0.01846 D52 0.00944 -0.00001 -0.00071 -0.00022 -0.00093 0.00851 D53 -3.12650 0.00003 -0.00056 0.00003 -0.00053 -3.12702 D54 -0.23275 -0.00001 0.00020 -0.00029 -0.00009 -0.23284 D55 -2.49591 0.00002 0.00056 -0.00051 0.00005 -2.49586 D56 1.82539 0.00000 0.00047 -0.00049 -0.00003 1.82536 D57 2.91168 -0.00001 0.00079 -0.00023 0.00056 2.91224 D58 0.64852 0.00002 0.00115 -0.00045 0.00070 0.64922 D59 -1.31337 0.00000 0.00105 -0.00043 0.00062 -1.31275 D60 -1.14493 -0.00001 -0.00172 -0.00068 -0.00240 -1.14733 D61 1.09058 -0.00003 -0.00174 -0.00050 -0.00225 1.08834 D62 3.10297 -0.00004 -0.00190 -0.00063 -0.00253 3.10044 D63 2.01903 0.00003 0.00210 -0.00054 0.00156 2.02059 D64 -2.11033 0.00002 0.00200 -0.00040 0.00160 -2.10873 D65 -0.06246 0.00000 0.00187 -0.00046 0.00141 -0.06105 D66 -2.47229 0.00000 0.00243 -0.00032 0.00211 -2.47018 D67 -0.35777 0.00000 0.00268 -0.00031 0.00237 -0.35539 D68 1.64500 0.00001 0.00288 -0.00043 0.00245 1.64745 D69 1.73500 -0.00002 0.00206 -0.00052 0.00153 1.73654 D70 -2.43365 -0.00001 0.00231 -0.00052 0.00179 -2.43186 D71 -0.43088 -0.00001 0.00251 -0.00064 0.00187 -0.42902 D72 -0.39191 0.00001 0.00260 -0.00039 0.00222 -0.38969 D73 1.72262 0.00001 0.00286 -0.00038 0.00248 1.72509 D74 -2.55780 0.00002 0.00305 -0.00050 0.00255 -2.55525 D75 3.13674 -0.00002 -0.00106 -0.00098 -0.00204 3.13470 D76 -0.99984 -0.00002 -0.00111 -0.00090 -0.00201 -1.00185 D77 0.99884 0.00000 -0.00071 -0.00096 -0.00167 0.99717 D78 -1.04721 0.00000 -0.00081 -0.00088 -0.00169 -1.04890 D79 1.09940 0.00000 -0.00086 -0.00080 -0.00166 1.09774 D80 3.09808 0.00001 -0.00045 -0.00086 -0.00131 3.09676 D81 1.08441 -0.00001 -0.00113 -0.00097 -0.00211 1.08230 D82 -3.05217 -0.00001 -0.00119 -0.00089 -0.00208 -3.05425 D83 -1.05349 0.00001 -0.00078 -0.00095 -0.00173 -1.05522 D84 -3.08063 0.00000 -0.00090 0.00020 -0.00070 -3.08132 D85 -0.98341 0.00000 -0.00088 0.00015 -0.00073 -0.98414 D86 1.13131 0.00001 -0.00075 0.00019 -0.00056 1.13075 D87 1.10583 -0.00001 -0.00120 0.00022 -0.00098 1.10485 D88 -3.08014 -0.00001 -0.00118 0.00017 -0.00101 -3.08115 D89 -0.96542 0.00000 -0.00105 0.00020 -0.00084 -0.96626 D90 -0.92381 0.00000 -0.00108 0.00029 -0.00079 -0.92460 D91 1.17340 0.00000 -0.00107 0.00024 -0.00083 1.17257 D92 -2.99506 0.00001 -0.00093 0.00028 -0.00065 -2.99572 D93 -1.00754 0.00001 -0.00006 -0.00010 -0.00016 -1.00770 D94 1.10263 0.00000 -0.00031 -0.00009 -0.00041 1.10222 D95 -3.09116 0.00000 -0.00018 -0.00010 -0.00028 -3.09144 D96 -3.13199 0.00001 -0.00013 -0.00011 -0.00024 -3.13223 D97 -1.02183 0.00000 -0.00038 -0.00010 -0.00048 -1.02231 D98 1.06757 0.00000 -0.00025 -0.00011 -0.00035 1.06722 D99 1.12001 0.00000 -0.00037 -0.00010 -0.00047 1.11955 D100 -3.05301 -0.00001 -0.00062 -0.00009 -0.00071 -3.05372 D101 -0.96361 -0.00001 -0.00048 -0.00010 -0.00058 -0.96419 D102 3.13441 -0.00002 0.00073 -0.00008 0.00064 3.13505 D103 -0.00168 0.00002 0.00087 0.00017 0.00104 -0.00064 D104 3.11842 0.00002 -0.00234 -0.00078 -0.00312 3.11530 D105 -1.04249 0.00002 -0.00252 -0.00082 -0.00334 -1.04584 D106 0.99398 0.00003 -0.00248 -0.00078 -0.00325 0.99072 D107 -1.05968 0.00001 0.00042 0.00005 0.00048 -1.05921 D108 1.04460 0.00001 0.00043 0.00006 0.00049 1.04509 D109 3.13434 0.00000 0.00035 0.00010 0.00045 3.13479 D110 3.13917 0.00001 0.00052 0.00013 0.00065 3.13982 D111 -1.03973 0.00001 0.00052 0.00014 0.00066 -1.03906 D112 1.05000 0.00001 0.00045 0.00018 0.00062 1.05063 D113 1.02655 0.00000 0.00050 0.00006 0.00056 1.02711 D114 3.13084 0.00000 0.00051 0.00007 0.00058 3.13141 D115 -1.06262 0.00000 0.00043 0.00011 0.00054 -1.06208 D116 -0.16896 0.00003 0.00465 0.00268 0.00734 -0.16163 D117 2.97101 0.00005 0.00448 0.00338 0.00786 2.97888 D118 -2.98102 -0.00003 -0.00236 -0.00218 -0.00454 -2.98556 D119 0.15896 0.00000 -0.00253 -0.00148 -0.00402 0.15494 D120 2.50713 -0.00002 -0.00769 -0.00671 -0.01440 2.49273 D121 -1.72902 -0.00002 -0.00821 -0.00699 -0.01520 -1.74422 D122 0.37752 -0.00001 -0.00779 -0.00654 -0.01433 0.36319 D123 -0.63607 0.00001 -0.00786 -0.00602 -0.01388 -0.64994 D124 1.41096 0.00001 -0.00838 -0.00629 -0.01467 1.39629 D125 -2.76568 0.00001 -0.00796 -0.00584 -0.01380 -2.77948 Item Value Threshold Converged? Maximum Force 0.000218 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.038533 0.001800 NO RMS Displacement 0.004863 0.001200 NO Predicted change in Energy=-1.263935D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.101312 0.089913 0.003048 2 6 0 0.006382 0.220145 1.542795 3 6 0 1.429502 0.177195 2.137417 4 6 0 2.364952 1.131189 1.428536 5 6 0 2.081296 1.637222 0.218017 6 6 0 0.840167 1.313311 -0.580062 7 8 0 1.101613 1.229397 -1.973903 8 6 0 2.017954 0.205456 -2.429305 9 6 0 1.250869 -0.794201 -3.325518 10 6 0 1.662542 -2.261043 -3.143111 11 1 0 1.124696 -2.903481 -3.849524 12 1 0 2.734926 -2.414856 -3.306898 13 1 0 1.415194 -2.611164 -2.134724 14 1 0 0.187677 -0.689794 -3.090399 15 1 0 1.364494 -0.497244 -4.377370 16 6 0 3.166508 0.929855 -3.146335 17 6 0 4.263254 0.015629 -3.702988 18 1 0 4.711864 -0.600208 -2.913743 19 1 0 3.882576 -0.658839 -4.477638 20 1 0 5.065888 0.611327 -4.151696 21 1 0 2.728398 1.527233 -3.957080 22 1 0 3.612608 1.643604 -2.443292 23 1 0 2.425599 -0.327476 -1.557849 24 1 0 0.164495 2.181460 -0.509559 25 1 0 2.778809 2.334438 -0.238724 26 6 0 3.650574 1.550229 2.065329 27 8 0 4.457725 2.319408 1.579845 28 8 0 3.825920 0.958293 3.270217 29 6 0 5.048733 1.294604 3.963935 30 6 0 5.035064 0.565541 5.294217 31 1 0 4.179804 0.876478 5.902925 32 1 0 4.978034 -0.517748 5.146958 33 1 0 5.952216 0.789796 5.849625 34 1 0 5.898570 0.998567 3.340268 35 1 0 5.095197 2.381168 4.087988 36 1 0 1.818194 -0.850772 2.077462 37 1 0 1.391005 0.416986 3.206475 38 1 0 -0.420320 1.209380 1.775715 39 7 0 -0.917747 -0.776726 2.081606 40 1 0 -0.659118 -1.707804 1.756404 41 1 0 -0.867042 -0.781694 3.099114 42 1 0 0.670633 -0.817903 -0.219975 43 7 0 -1.186633 -0.095094 -0.640722 44 1 0 -1.805708 0.702367 -0.697668 45 6 0 -1.719548 -1.340872 -0.827194 46 8 0 -1.083908 -2.372121 -0.619974 47 6 0 -3.160215 -1.367489 -1.309546 48 1 0 -3.281550 -2.193222 -2.014183 49 1 0 -3.814818 -1.559062 -0.451581 50 1 0 -3.474673 -0.433032 -1.785442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548157 0.000000 3 C 2.515400 1.542949 0.000000 4 C 2.870599 2.530990 1.512509 0.000000 5 C 2.522046 2.840496 2.498122 1.342344 0.000000 6 C 1.543576 2.529175 3.003792 2.528360 1.510712 7 O 2.491458 3.819069 4.256477 3.630739 2.435285 8 C 3.098904 4.452439 4.604566 3.982503 3.010362 9 C 3.630770 5.126218 5.551502 5.248746 4.376993 10 C 4.226434 5.554895 5.820935 5.735902 5.164204 11 H 4.984981 6.331253 6.739950 6.758307 6.170734 12 H 4.915845 6.156923 6.169556 5.927534 5.410323 13 H 3.686756 4.850278 5.101601 5.253957 4.901823 14 H 3.191367 4.725182 5.442781 5.336411 4.466141 15 H 4.596569 6.116164 6.549927 6.112385 5.117356 16 C 4.474320 5.698949 5.612639 4.648922 3.605124 17 C 5.573328 6.758774 6.493580 5.583957 4.771246 18 H 5.499194 6.532631 6.073918 5.230786 4.661963 19 H 5.910595 7.214090 7.104609 6.355334 5.528623 20 H 6.494674 7.627506 7.277686 6.221279 5.390236 21 H 4.964885 6.274270 6.375941 5.412375 4.226378 22 H 4.552772 5.560574 5.281969 4.100033 3.070427 23 H 2.830710 3.970704 3.860297 3.324136 2.670633 24 H 2.154375 2.843223 3.553000 3.114690 2.121247 25 H 3.502190 3.915405 3.481433 2.097342 1.086851 26 C 4.356924 3.914371 2.612198 1.494631 2.425441 27 O 5.141524 4.921659 3.751013 2.411318 2.822652 28 O 5.030028 4.256492 2.763362 2.357140 3.580584 29 C 6.451114 5.695761 4.205188 3.695623 4.791134 30 C 7.250144 6.283320 4.807939 4.732118 5.970013 31 H 7.215353 6.071158 4.715104 4.835154 6.107425 32 H 7.114174 6.184804 4.704504 4.834651 6.109783 33 H 8.300926 7.363846 5.883086 5.703598 6.886012 34 H 6.750621 6.209245 4.700433 4.019796 4.972716 35 H 6.846565 6.086383 4.701014 4.011155 4.961222 36 H 2.852326 2.171496 1.100633 2.155973 3.117191 37 H 3.468750 2.173421 1.096297 2.149355 3.300964 38 H 2.160476 1.102231 2.148972 2.807916 2.977845 39 N 2.471831 1.462219 2.534297 3.852630 4.277192 40 H 2.623795 2.050733 2.839142 4.160815 4.589740 41 H 3.359022 2.046626 2.668041 4.110442 4.779600 42 H 1.094529 2.150843 2.668969 3.063864 2.865213 43 N 1.451713 2.508068 3.825750 4.289447 3.797066 44 H 2.121987 2.921623 4.333601 4.700962 4.101370 45 C 2.460077 3.321513 4.583662 5.280392 4.940438 46 O 2.802590 3.547695 4.518788 5.325806 5.176445 47 C 3.805849 4.547941 5.944166 6.653417 6.231788 48 H 4.552548 5.411740 6.711831 7.401825 6.958100 49 H 4.273393 4.663119 6.100852 6.997275 6.740086 50 H 4.032350 4.860200 6.309686 6.846727 6.258482 6 7 8 9 10 6 C 0.000000 7 O 1.420630 0.000000 8 C 2.456466 1.447593 0.000000 9 C 3.485371 2.438050 1.546263 0.000000 10 C 4.474542 3.723554 2.592191 1.534396 0.000000 11 H 5.343377 4.538630 3.532764 2.177054 1.095913 12 H 4.992492 4.210127 2.854865 2.197565 1.095670 13 H 4.260180 3.856696 2.895418 2.178611 1.095724 14 H 3.277189 2.401070 2.142062 1.093874 2.155650 15 H 4.239408 2.971035 2.171578 1.098857 2.173296 16 C 3.484919 2.393348 1.535598 2.583437 3.527570 17 C 4.811878 3.802491 2.588373 3.142096 3.501485 18 H 4.908937 4.155077 2.853231 3.490799 3.479849 19 H 5.323225 4.191405 2.901636 2.876036 3.045746 20 H 5.577282 4.565114 3.524382 4.148789 4.566237 21 H 3.874975 2.582271 2.141476 2.823299 4.018660 22 H 3.356657 2.587853 2.147413 3.506996 4.420267 23 H 2.482306 2.085639 1.099831 2.173126 2.614190 24 H 1.102355 1.982150 3.320441 4.238443 5.377320 25 H 2.217554 2.654232 3.148033 4.653094 5.549771 26 C 3.866860 4.787017 4.967454 6.349501 6.753215 27 O 4.331761 5.008067 5.147287 6.636345 7.148418 28 O 4.885223 5.915754 6.026613 7.294233 7.495005 29 C 6.193568 7.130352 7.158588 8.480742 8.638229 30 C 7.256960 8.290857 8.299724 9.511512 9.515880 31 H 7.305690 8.464291 8.634230 9.825171 9.900071 32 H 7.298868 8.293721 8.166080 9.260185 9.097076 33 H 8.230916 9.215703 9.184800 10.430482 10.420087 34 H 6.407456 7.162715 6.998299 8.321529 8.402570 35 H 6.405956 7.349952 7.528496 8.934309 9.253216 36 H 3.564018 4.610223 4.633193 5.432978 5.409942 37 H 3.929972 5.251674 5.674489 6.644813 6.896579 38 H 2.673820 4.046766 4.963390 5.729729 6.370008 39 N 3.813527 4.954745 5.470954 5.825821 6.013215 40 H 4.102934 5.063844 5.324232 5.505330 5.449902 41 H 4.565078 5.801344 6.313563 6.764732 6.895842 42 H 2.168058 2.730100 2.782746 3.159372 3.407530 43 N 2.468846 2.961034 3.682219 3.693007 4.367045 44 H 2.718040 3.218549 4.226805 4.299765 5.175978 45 C 3.695659 3.984993 4.350495 3.919674 4.201037 46 O 4.157651 4.424992 4.420309 3.906530 3.731159 47 C 4.870512 5.034716 5.526432 4.883694 5.236352 48 H 5.598306 5.561301 5.831872 4.921350 5.071797 49 H 5.471373 5.853569 6.406726 5.874156 6.143174 50 H 4.808378 4.872534 5.566972 4.983275 5.619241 11 12 13 14 15 11 H 0.000000 12 H 1.768060 0.000000 13 H 1.763627 1.776013 0.000000 14 H 2.520850 3.084021 2.472201 0.000000 15 H 2.475096 2.588674 3.082319 1.754499 0.000000 16 C 4.399765 3.376261 4.077901 3.391139 2.607549 17 C 4.288731 2.898263 4.179825 4.181293 3.020039 18 H 4.364462 2.712159 3.939398 4.528521 3.654818 19 H 3.610934 2.402359 3.922856 3.946855 2.525253 20 H 5.289440 3.912142 5.270693 5.159090 3.870423 21 H 4.713242 3.995353 4.708696 3.481610 2.476971 22 H 5.370584 4.241136 4.798634 4.194477 3.657581 23 H 3.685095 2.740805 2.562993 2.736472 3.017360 24 H 6.159057 5.963082 5.212931 3.860748 4.855452 25 H 6.573414 5.654327 5.469300 4.898163 5.210288 26 C 7.823112 6.739521 6.320962 6.602340 7.136293 27 O 8.238064 7.018657 6.882264 7.007124 7.279424 28 O 8.538186 7.471736 6.911296 7.510689 8.164729 29 C 9.699078 8.484032 8.102547 8.793823 9.293099 30 C 10.532478 9.388960 8.853478 9.766003 10.399144 31 H 10.896423 9.886424 9.187519 9.963441 10.746978 32 H 10.073560 8.949761 8.372521 9.530539 10.186801 33 H 11.446341 10.220697 9.792901 10.739792 11.282512 34 H 9.471482 8.114488 7.943951 8.764608 9.075089 35 H 10.329398 9.124530 8.785666 9.221919 9.688430 36 H 6.310604 5.681381 4.583001 5.421374 6.480408 37 H 7.802791 7.228380 6.139925 6.505658 7.638797 38 H 7.137648 6.994542 5.766905 5.258858 6.630127 39 N 6.623667 6.712784 5.156085 5.289533 6.856027 40 H 6.003172 6.136488 4.501078 5.024432 6.571427 41 H 7.533430 7.528504 5.995716 6.279407 7.807591 42 H 4.210634 4.042358 2.726980 2.913588 4.227079 43 N 4.850329 5.279055 3.915629 2.871118 4.542303 44 H 5.614589 6.094466 4.839300 3.411284 5.002945 45 C 4.434631 5.210058 3.626276 3.030430 4.777737 46 O 3.948451 4.669569 2.932084 3.248100 4.860850 47 C 5.212603 6.311821 4.812693 3.852154 5.535509 48 H 4.825759 6.157777 4.716843 3.931167 5.481489 49 H 6.144289 7.196135 5.594007 4.872264 6.585177 50 H 5.614067 6.693398 5.364425 3.896364 5.489968 16 17 18 19 20 16 C 0.000000 17 C 1.532489 0.000000 18 H 2.187079 1.097002 0.000000 19 H 2.192959 1.095401 1.771136 0.000000 20 H 2.172523 1.095636 1.767959 1.766292 0.000000 21 H 1.098230 2.169169 3.090096 2.526266 2.518059 22 H 1.096682 2.158814 2.542514 3.084264 2.469061 23 H 2.157108 2.845403 2.672049 3.279901 3.818445 24 H 4.187026 5.629267 5.847764 6.134906 6.305088 25 H 3.252287 4.425109 4.416399 5.305319 4.848835 26 C 5.270733 6.000322 5.526471 6.909720 6.444848 27 O 5.092630 5.766589 5.364800 6.774500 6.011487 28 O 6.450409 7.050211 6.438570 7.915023 7.532775 29 C 7.364220 7.812456 7.141865 8.742769 8.144362 30 C 8.652580 9.046978 8.296628 9.915467 9.446075 31 H 9.105971 9.644770 8.955296 10.497696 10.097072 32 H 8.611381 8.894771 8.065516 9.687764 9.367364 33 H 9.418443 9.731616 8.959196 10.631759 10.042104 34 H 7.038814 7.297116 6.563308 8.242019 7.548036 35 H 7.626373 8.184572 7.619696 9.169625 8.427668 36 H 5.681254 6.335817 5.774794 6.875162 7.175491 37 H 6.616165 7.493436 7.037035 8.149289 8.227103 38 H 6.096724 7.305963 7.183658 7.817262 8.098787 39 N 6.850177 7.805903 7.528426 8.129002 8.751265 40 H 6.754962 7.550161 7.203090 7.783996 8.547498 41 H 7.629191 8.557117 8.204363 8.943217 9.471769 42 H 4.224646 5.072779 4.861618 5.335689 6.067899 43 N 5.126252 6.252280 6.341454 6.382524 7.205553 44 H 5.547131 6.807045 7.006172 6.964024 7.691387 45 C 5.865847 6.775264 6.801862 6.721213 7.804200 46 O 5.945719 6.618041 6.480126 6.517888 7.693765 47 C 6.977035 7.921456 8.070428 7.754992 8.925374 48 H 7.253471 8.040843 8.200096 7.729660 9.061688 49 H 7.886401 8.849098 8.926699 8.733236 9.862474 50 H 6.914823 7.984597 8.265616 7.837603 8.923622 21 22 23 24 25 21 H 0.000000 22 H 1.756964 0.000000 23 H 3.047613 2.465391 0.000000 24 H 4.345919 3.989749 3.536420 0.000000 25 H 3.805298 2.456134 2.991761 2.632754 0.000000 26 C 6.092647 4.509748 4.260723 4.379640 2.585269 27 O 5.854541 4.166121 4.580464 4.776658 2.475112 28 O 7.332262 5.758415 5.188865 5.402674 3.911890 29 C 8.257151 6.575470 6.324719 6.682398 4.888369 30 C 9.582904 7.940696 7.386311 7.747094 6.231622 31 H 9.987480 8.400567 7.758214 7.677606 6.465932 32 H 9.598245 8.009227 7.176737 7.902662 6.478975 33 H 10.349313 8.658824 8.279854 8.710549 7.037359 34 H 7.973755 6.252301 6.149103 7.007141 4.932205 35 H 8.429356 6.737929 6.807273 6.744564 4.907980 36 H 6.549739 5.466173 3.722669 4.315303 4.053772 37 H 7.371417 6.193543 4.931875 4.292622 4.179954 38 H 6.548312 5.852613 4.644764 2.551358 3.944382 39 N 7.420804 6.845204 4.962400 4.078756 5.359832 40 H 7.388141 6.864184 4.733398 4.575949 5.669180 41 H 8.249133 7.527788 5.721459 4.781932 5.843258 42 H 4.868266 4.433663 2.260604 3.055522 3.792362 43 N 5.381230 5.413413 3.734078 2.650556 4.667864 44 H 5.644669 5.769859 4.438969 2.470790 4.887953 45 C 6.148693 6.320660 4.329326 4.007160 5.838614 46 O 6.393349 6.442654 4.168551 4.722902 6.100626 47 C 7.075635 7.498212 5.687231 4.928358 7.079755 48 H 7.330492 7.901568 6.021694 5.768619 7.770452 49 H 8.039118 8.330104 6.456271 5.461666 7.660324 50 H 6.858333 7.414495 5.905603 4.659076 7.011224 26 27 28 29 30 26 C 0.000000 27 O 1.216069 0.000000 28 O 1.353843 2.260347 0.000000 29 C 2.371687 2.661465 1.445552 0.000000 30 C 3.648581 4.148003 2.390159 1.517027 0.000000 31 H 3.932069 4.565994 2.657645 2.165537 1.094841 32 H 3.941461 4.587425 2.651079 2.165447 1.094739 33 H 4.494075 4.775378 3.347069 2.151032 1.095416 34 H 2.642591 2.630540 2.074224 1.094906 2.179695 35 H 2.620790 2.588622 2.074701 1.094609 2.180620 36 H 3.020359 4.155092 2.954039 4.312517 4.764631 37 H 2.773465 3.958523 2.495173 3.837048 4.202369 38 H 4.095392 5.006581 4.508563 5.891190 6.523466 39 N 5.126845 6.223625 5.188976 6.590331 6.896268 40 H 5.411438 6.513961 5.432796 6.816686 7.078696 41 H 5.188008 6.346507 5.008066 6.328927 6.439594 42 H 4.439675 5.236806 5.029130 6.413700 7.167181 43 N 5.781727 6.528362 6.444436 7.874891 8.623772 44 H 6.174466 6.858023 6.893827 8.310514 9.094920 45 C 6.750064 7.572990 7.268229 8.701165 9.312941 46 O 6.709024 7.586787 7.094481 8.489192 9.002741 47 C 8.141849 8.942863 8.671192 10.113514 10.700883 48 H 8.871877 9.652836 9.400695 10.830348 11.410064 49 H 8.469629 9.359711 8.863958 10.305471 10.763297 50 H 8.338520 9.045663 8.988556 10.425379 11.114601 31 32 33 34 35 31 H 0.000000 32 H 1.775534 0.000000 33 H 1.775331 1.775512 0.000000 34 H 3.088085 2.531941 2.518597 0.000000 35 H 2.529038 3.088504 2.523948 1.765241 0.000000 36 H 4.816094 4.417838 5.831879 4.654482 5.022588 37 H 3.906325 4.184014 5.284872 4.546898 4.284403 38 H 6.189170 6.594731 7.575092 6.513113 6.094310 39 N 6.581838 6.650089 7.990517 7.155283 7.081903 40 H 6.876577 6.685026 8.167142 7.268861 7.434253 41 H 6.006791 6.199051 7.519120 7.000070 6.821279 42 H 7.257762 6.888234 8.204868 6.580746 6.954808 43 N 8.518328 8.466344 9.688694 8.200273 8.243418 44 H 8.912042 9.037006 10.151851 8.703365 8.564073 45 C 9.220276 9.012525 10.391131 8.993132 9.189849 46 O 8.989342 8.569909 10.067794 8.706323 9.107139 47 C 10.532379 10.423032 11.787451 10.453735 10.551664 48 H 11.303781 11.059380 12.490009 11.096498 11.328346 49 H 10.498837 10.475792 11.858216 10.736363 10.748091 50 H 10.927801 10.932228 12.192449 10.778686 10.763808 36 37 38 39 40 36 H 0.000000 37 H 1.750534 0.000000 38 H 3.057160 2.440464 0.000000 39 N 2.736947 2.832069 2.070174 0.000000 40 H 2.640958 3.289444 2.927006 1.019584 0.000000 41 H 2.873854 2.558736 2.432143 1.018783 1.644318 42 H 2.568306 3.712741 3.046774 2.796770 2.542880 43 N 4.121718 4.659116 2.850974 2.819218 2.936890 44 H 4.821437 5.053983 2.879928 3.271170 3.625750 45 C 4.603568 5.388514 3.868709 3.069570 2.816759 46 O 4.244156 5.342848 4.359682 3.141883 2.503785 47 C 6.043458 6.655253 4.864783 4.108232 3.971316 48 H 6.674663 7.476712 5.841889 4.936549 4.618453 49 H 6.215188 6.662337 4.914034 3.927099 3.854318 50 H 6.565896 7.022577 4.970757 4.648662 4.700752 41 42 43 44 45 41 H 0.000000 42 H 3.658156 0.000000 43 N 3.815747 2.036889 0.000000 44 H 4.183190 2.944771 1.011158 0.000000 45 C 4.056518 2.520947 1.367747 2.049152 0.000000 46 O 4.050692 2.377816 2.279437 3.159035 1.229004 47 C 5.003807 4.020523 2.441586 2.548212 1.519505 48 H 5.828213 4.553069 3.267601 3.506531 2.138994 49 H 4.679864 4.552168 3.014355 3.034986 2.139825 50 H 5.547991 4.447738 2.580643 2.292995 2.196106 46 47 48 49 50 46 O 0.000000 47 C 2.407456 0.000000 48 H 2.608726 1.092278 0.000000 49 H 2.854346 1.096042 1.768689 0.000000 50 H 3.291525 1.094793 1.785466 1.778434 0.000000 Stoichiometry C16H28N2O4 Framework group C1[X(C16H28N2O4)] Deg. of freedom 144 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.970113 -1.027403 -0.429564 2 6 0 -0.141282 -2.105142 -0.438033 3 6 0 -1.437570 -1.491831 0.131334 4 6 0 -1.767039 -0.167071 -0.519931 5 6 0 -0.850758 0.536718 -1.203303 6 6 0 0.590280 0.122142 -1.387113 7 8 0 1.478967 1.229960 -1.353003 8 6 0 1.550158 2.002010 -0.130548 9 6 0 2.969471 1.867303 0.468063 10 6 0 3.009842 1.766554 1.998615 11 1 0 4.045343 1.735403 2.356095 12 1 0 2.518054 2.616931 2.483893 13 1 0 2.522050 0.846751 2.340130 14 1 0 3.417571 0.966406 0.038934 15 1 0 3.586585 2.710478 0.127896 16 6 0 1.162913 3.442263 -0.496301 17 6 0 1.166104 4.432140 0.673596 18 1 0 0.490336 4.109063 1.475078 19 1 0 2.164796 4.553552 1.106926 20 1 0 0.830978 5.420137 0.338977 21 1 0 1.853419 3.783866 -1.279001 22 1 0 0.165350 3.423177 -0.951509 23 1 0 0.814951 1.609807 0.587277 24 1 0 0.699865 -0.247897 -2.419707 25 1 0 -1.145111 1.473648 -1.668882 26 6 0 -3.144458 0.405453 -0.425825 27 8 0 -3.505775 1.453731 -0.925212 28 8 0 -3.965270 -0.388246 0.301635 29 6 0 -5.321992 0.085584 0.457874 30 6 0 -6.079301 -0.953441 1.263033 31 1 0 -6.093216 -1.917573 0.744447 32 1 0 -5.621076 -1.097440 2.246774 33 1 0 -7.114543 -0.626837 1.409796 34 1 0 -5.298094 1.058650 0.959263 35 1 0 -5.757641 0.238199 -0.534642 36 1 0 -1.332633 -1.364485 1.219527 37 1 0 -2.269455 -2.192603 -0.005609 38 1 0 -0.338795 -2.383116 -1.486190 39 7 0 0.318719 -3.315575 0.241182 40 1 0 0.670097 -3.085327 1.170198 41 1 0 -0.458736 -3.963394 0.358709 42 1 0 1.049310 -0.638614 0.590516 43 7 0 2.286018 -1.553273 -0.744725 44 1 0 2.475163 -1.810321 -1.704199 45 6 0 3.111829 -2.042523 0.229648 46 8 0 2.870084 -1.918095 1.428201 47 6 0 4.356583 -2.756779 -0.269673 48 1 0 5.188949 -2.524594 0.398405 49 1 0 4.182704 -3.838079 -0.226484 50 1 0 4.627205 -2.488499 -1.296007 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3312700 0.1744238 0.1301395 Standard basis: 6-31G(d) (6D, 7F) There are 386 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 386 basis functions, 728 primitive gaussians, 386 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1969.0702031770 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 386 RedAO= T NBF= 386 NBsUse= 386 1.00D-06 NBFU= 386 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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) = -1036.97377431 A.U. after 9 cycles Convg = 0.9907D-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 -0.000031452 0.000017776 -0.000082324 2 6 0.000019087 0.000009396 0.000018693 3 6 0.000002138 0.000012189 0.000020775 4 6 -0.000152536 -0.000050904 -0.000079433 5 6 0.000035723 -0.000003500 -0.000015866 6 6 0.000006469 -0.000003619 -0.000024182 7 8 -0.000015987 -0.000092303 -0.000006554 8 6 -0.000060439 0.000082810 0.000054583 9 6 0.000033107 -0.000007730 0.000003119 10 6 -0.000003037 0.000021480 0.000003733 11 1 -0.000005362 -0.000005352 -0.000012137 12 1 0.000001088 -0.000003461 -0.000000578 13 1 -0.000002525 -0.000005159 0.000007594 14 1 -0.000015710 0.000004507 0.000003696 15 1 -0.000001777 0.000007202 -0.000011132 16 6 0.000009767 -0.000001561 -0.000013057 17 6 -0.000014400 0.000005587 0.000004962 18 1 0.000001929 -0.000001486 0.000010509 19 1 0.000000334 0.000002064 -0.000010723 20 1 0.000007830 0.000002494 -0.000005195 21 1 0.000003029 0.000013020 -0.000005212 22 1 0.000006365 0.000007317 0.000011918 23 1 0.000006976 -0.000013244 0.000014261 24 1 0.000006304 0.000024421 0.000010286 25 1 0.000019165 -0.000002858 0.000011245 26 6 0.000149033 0.000023601 0.000052636 27 8 -0.000033088 -0.000012878 0.000011437 28 8 -0.000039273 0.000045592 0.000013485 29 6 0.000034297 -0.000042823 -0.000026866 30 6 0.000001647 -0.000003574 -0.000017192 31 1 -0.000008352 -0.000001976 0.000005350 32 1 0.000001192 -0.000012793 0.000001719 33 1 0.000004944 -0.000000878 0.000009424 34 1 -0.000004793 0.000009621 -0.000008737 35 1 -0.000013805 0.000013394 0.000029295 36 1 0.000009376 -0.000009732 -0.000014401 37 1 0.000004351 -0.000003239 0.000003313 38 1 0.000005694 -0.000005391 0.000024810 39 7 -0.000023148 -0.000005333 -0.000038677 40 1 0.000020139 -0.000009993 0.000021620 41 1 -0.000009612 0.000010202 0.000011306 42 1 0.000019129 -0.000017646 -0.000000176 43 7 -0.000018251 -0.000053117 0.000075356 44 1 0.000016382 0.000002987 -0.000050737 45 6 0.000036909 0.000071847 0.000020161 46 8 -0.000003804 -0.000014938 -0.000016716 47 6 0.000009090 -0.000008695 0.000002753 48 1 0.000001498 -0.000000765 -0.000011684 49 1 -0.000002833 -0.000002784 0.000004079 50 1 -0.000012809 0.000010225 -0.000010541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152536 RMS 0.000029787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000120335 RMS 0.000015889 Search for a local minimum. Step number 20 out of a maximum of 277 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 DE= -1.89D-06 DEPred=-1.26D-06 R= 1.50D+00 SS= 1.41D+00 RLast= 4.44D-02 DXNew= 1.4964D+00 1.3315D-01 Trust test= 1.50D+00 RLast= 4.44D-02 DXMaxT set to 8.90D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00026 0.00208 0.00240 0.00258 0.00291 Eigenvalues --- 0.00319 0.00351 0.00488 0.00498 0.00695 Eigenvalues --- 0.01019 0.01253 0.01356 0.01402 0.01437 Eigenvalues --- 0.01746 0.01800 0.02064 0.02130 0.02539 Eigenvalues --- 0.03111 0.03187 0.03255 0.03459 0.03913 Eigenvalues --- 0.04124 0.04225 0.04527 0.04557 0.04721 Eigenvalues --- 0.04753 0.04884 0.04960 0.05253 0.05308 Eigenvalues --- 0.05314 0.05359 0.05484 0.05497 0.05529 Eigenvalues --- 0.05550 0.05567 0.05638 0.05767 0.05879 Eigenvalues --- 0.06074 0.06310 0.06937 0.07453 0.07791 Eigenvalues --- 0.08058 0.08613 0.08713 0.09282 0.09448 Eigenvalues --- 0.11277 0.12235 0.12483 0.12650 0.13664 Eigenvalues --- 0.15229 0.15509 0.15677 0.15918 0.15955 Eigenvalues --- 0.15983 0.15999 0.16000 0.16001 0.16005 Eigenvalues --- 0.16010 0.16013 0.16043 0.16084 0.16133 Eigenvalues --- 0.16176 0.16556 0.16876 0.18019 0.19171 Eigenvalues --- 0.20031 0.21068 0.21861 0.21968 0.22287 Eigenvalues --- 0.22984 0.24476 0.24846 0.24994 0.25053 Eigenvalues --- 0.25168 0.26594 0.26977 0.27668 0.27766 Eigenvalues --- 0.28118 0.28290 0.28787 0.28997 0.29165 Eigenvalues --- 0.29975 0.30476 0.30744 0.30828 0.31394 Eigenvalues --- 0.31693 0.31756 0.31867 0.31915 0.31965 Eigenvalues --- 0.31981 0.32016 0.32027 0.32055 0.32089 Eigenvalues --- 0.32111 0.32123 0.32143 0.32155 0.32180 Eigenvalues --- 0.32191 0.32207 0.32229 0.32237 0.32267 Eigenvalues --- 0.32357 0.32754 0.33064 0.33987 0.35529 Eigenvalues --- 0.38638 0.39113 0.40161 0.42247 0.44113 Eigenvalues --- 0.44424 0.44606 0.47230 0.47516 0.49648 Eigenvalues --- 0.50743 0.54556 0.99124 1.00870 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.85597301D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.25370 0.02584 -0.63769 0.28328 0.07487 Iteration 1 RMS(Cart)= 0.00246754 RMS(Int)= 0.00000506 Iteration 2 RMS(Cart)= 0.00000598 RMS(Int)= 0.00000104 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000104 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92559 0.00003 -0.00010 0.00003 -0.00006 2.92553 R2 2.91694 -0.00002 -0.00002 -0.00003 -0.00005 2.91688 R3 2.06836 0.00002 0.00005 0.00004 0.00009 2.06845 R4 2.74334 -0.00003 0.00000 -0.00008 -0.00008 2.74326 R5 2.91575 -0.00001 -0.00009 0.00004 -0.00005 2.91570 R6 2.08292 0.00000 0.00005 -0.00002 0.00003 2.08294 R7 2.76319 0.00001 0.00018 -0.00005 0.00012 2.76332 R8 2.85823 -0.00002 -0.00010 0.00002 -0.00009 2.85814 R9 2.07989 0.00001 0.00008 -0.00001 0.00007 2.07996 R10 2.07170 0.00000 0.00002 -0.00002 0.00000 2.07170 R11 2.53666 -0.00001 0.00001 -0.00002 -0.00001 2.53665 R12 2.82444 0.00012 0.00036 0.00008 0.00044 2.82489 R13 2.85483 0.00001 -0.00003 0.00001 -0.00002 2.85481 R14 2.05385 0.00001 0.00006 -0.00002 0.00004 2.05389 R15 2.68460 -0.00006 -0.00007 -0.00006 -0.00013 2.68447 R16 2.08315 0.00002 0.00004 0.00002 0.00006 2.08321 R17 2.73555 -0.00010 -0.00030 -0.00006 -0.00036 2.73519 R18 2.92201 0.00000 0.00015 -0.00001 0.00014 2.92216 R19 2.90186 0.00002 0.00009 -0.00001 0.00008 2.90194 R20 2.07838 0.00002 0.00009 0.00000 0.00009 2.07847 R21 2.89959 0.00000 -0.00005 0.00001 -0.00005 2.89954 R22 2.06712 0.00002 0.00007 -0.00001 0.00006 2.06718 R23 2.07654 0.00001 0.00005 0.00000 0.00004 2.07658 R24 2.07098 0.00001 0.00006 0.00001 0.00006 2.07104 R25 2.07052 0.00000 0.00007 -0.00002 0.00005 2.07057 R26 2.07062 0.00001 0.00004 0.00000 0.00004 2.07066 R27 2.89599 0.00000 0.00004 -0.00002 0.00001 2.89600 R28 2.07535 0.00001 0.00004 -0.00001 0.00004 2.07539 R29 2.07243 0.00001 0.00007 -0.00001 0.00006 2.07249 R30 2.07303 0.00001 0.00006 -0.00001 0.00005 2.07309 R31 2.07001 0.00001 0.00005 0.00000 0.00005 2.07005 R32 2.07045 0.00001 0.00004 -0.00001 0.00004 2.07049 R33 2.29804 -0.00003 -0.00011 0.00001 -0.00010 2.29794 R34 2.55839 -0.00002 0.00002 -0.00005 -0.00003 2.55836 R35 2.73170 0.00001 -0.00002 0.00002 0.00000 2.73170 R36 2.86677 0.00000 0.00000 0.00000 0.00000 2.86676 R37 2.06907 0.00000 0.00004 -0.00002 0.00002 2.06909 R38 2.06851 0.00002 0.00009 0.00000 0.00009 2.06860 R39 2.06895 0.00001 0.00005 -0.00001 0.00004 2.06899 R40 2.06876 0.00001 0.00006 -0.00001 0.00005 2.06881 R41 2.07004 0.00001 0.00006 -0.00001 0.00005 2.07008 R42 1.92673 0.00001 0.00003 0.00000 0.00003 1.92677 R43 1.92522 0.00001 0.00002 0.00001 0.00003 1.92525 R44 1.91081 -0.00001 -0.00002 -0.00004 -0.00006 1.91076 R45 2.58467 -0.00006 -0.00018 -0.00013 -0.00030 2.58436 R46 2.32248 0.00001 0.00001 0.00004 0.00005 2.32254 R47 2.87145 0.00001 0.00002 0.00001 0.00003 2.87148 R48 2.06411 0.00001 0.00005 0.00004 0.00010 2.06420 R49 2.07122 0.00001 0.00005 -0.00005 0.00000 2.07122 R50 2.06886 0.00002 0.00006 -0.00002 0.00004 2.06890 A1 1.91600 0.00000 0.00032 -0.00011 0.00021 1.91621 A2 1.88002 0.00000 -0.00001 -0.00013 -0.00014 1.87989 A3 1.97944 0.00001 -0.00007 0.00016 0.00009 1.97953 A4 1.90860 0.00000 -0.00020 0.00005 -0.00015 1.90845 A5 1.93708 -0.00001 0.00003 -0.00004 -0.00001 1.93707 A6 1.83943 0.00000 -0.00011 0.00008 -0.00003 1.83940 A7 1.90116 0.00000 0.00011 -0.00018 -0.00007 1.90109 A8 1.88536 0.00001 0.00009 0.00006 0.00015 1.88552 A9 1.92612 0.00000 -0.00005 -0.00001 -0.00006 1.92606 A10 1.87612 0.00000 0.00000 0.00003 0.00003 1.87615 A11 2.00638 0.00000 -0.00017 0.00011 -0.00006 2.00631 A12 1.86432 -0.00001 0.00003 0.00000 0.00003 1.86435 A13 1.95225 -0.00001 -0.00014 0.00001 -0.00013 1.95212 A14 1.90788 0.00001 -0.00004 -0.00001 -0.00004 1.90783 A15 1.91487 0.00000 0.00018 0.00000 0.00018 1.91505 A16 1.92319 -0.00001 -0.00022 0.00000 -0.00022 1.92297 A17 1.91856 0.00001 0.00016 -0.00002 0.00014 1.91870 A18 1.84399 0.00000 0.00007 0.00002 0.00009 1.84408 A19 2.12908 0.00003 0.00023 0.00001 0.00025 2.12933 A20 2.10498 -0.00001 -0.00004 0.00000 -0.00005 2.10494 A21 2.04911 -0.00002 -0.00019 -0.00001 -0.00020 2.04891 A22 2.17630 -0.00002 -0.00008 -0.00008 -0.00016 2.17614 A23 2.07737 -0.00001 -0.00024 0.00004 -0.00020 2.07717 A24 2.02950 0.00003 0.00033 0.00004 0.00036 2.02987 A25 1.94294 0.00001 -0.00002 -0.00006 -0.00008 1.94286 A26 1.99535 -0.00004 -0.00024 -0.00018 -0.00042 1.99493 A27 1.88245 0.00002 0.00020 0.00010 0.00030 1.88275 A28 1.96036 0.00002 0.00033 0.00002 0.00035 1.96072 A29 1.87645 -0.00001 -0.00032 0.00006 -0.00026 1.87618 A30 1.79473 0.00001 0.00005 0.00009 0.00013 1.79487 A31 2.05662 -0.00008 -0.00003 -0.00016 -0.00019 2.05643 A32 1.90245 -0.00001 0.00004 0.00000 0.00004 1.90248 A33 1.86155 0.00001 0.00026 0.00009 0.00035 1.86190 A34 1.90509 0.00000 0.00010 -0.00005 0.00005 1.90514 A35 1.98820 0.00001 -0.00019 -0.00002 -0.00021 1.98800 A36 1.90694 0.00000 0.00004 -0.00004 0.00000 1.90695 A37 1.89794 -0.00001 -0.00025 0.00003 -0.00022 1.89772 A38 1.99988 0.00002 0.00016 -0.00003 0.00014 2.00001 A39 1.87118 -0.00001 0.00003 -0.00005 -0.00002 1.87116 A40 1.90583 -0.00001 0.00001 0.00003 0.00004 1.90587 A41 1.90336 -0.00001 0.00000 -0.00001 -0.00001 1.90334 A42 1.92239 0.00000 -0.00021 0.00008 -0.00013 1.92226 A43 1.85506 0.00000 0.00001 -0.00003 -0.00002 1.85505 A44 1.93061 0.00000 -0.00013 0.00005 -0.00007 1.93054 A45 1.95954 0.00001 -0.00004 0.00000 -0.00004 1.95950 A46 1.93297 0.00000 0.00023 -0.00007 0.00017 1.93313 A47 1.87726 0.00000 0.00008 -0.00005 0.00003 1.87730 A48 1.87037 0.00000 -0.00019 0.00009 -0.00010 1.87026 A49 1.88984 0.00000 0.00003 -0.00002 0.00001 1.88985 A50 2.00807 -0.00001 -0.00046 0.00002 -0.00045 2.00762 A51 1.87856 0.00001 0.00027 -0.00003 0.00024 1.87881 A52 1.88802 0.00000 0.00005 0.00001 0.00006 1.88808 A53 1.91967 0.00000 0.00011 -0.00001 0.00010 1.91977 A54 1.90710 0.00001 0.00003 0.00001 0.00004 1.90714 A55 1.85616 0.00000 0.00004 0.00000 0.00004 1.85620 A56 1.94575 -0.00001 -0.00014 0.00002 -0.00012 1.94563 A57 1.95571 0.00000 -0.00009 0.00003 -0.00006 1.95566 A58 1.92696 0.00001 0.00023 -0.00004 0.00019 1.92715 A59 1.88099 0.00000 0.00002 0.00000 0.00002 1.88101 A60 1.87579 0.00000 0.00001 0.00000 0.00001 1.87580 A61 1.87521 -0.00001 -0.00002 -0.00001 -0.00003 1.87518 A62 2.18727 -0.00001 -0.00007 0.00002 -0.00005 2.18722 A63 1.94765 0.00000 -0.00001 0.00003 0.00002 1.94767 A64 2.14824 0.00001 0.00008 -0.00004 0.00003 2.14828 A65 2.02076 0.00000 0.00006 -0.00005 0.00001 2.02078 A66 1.87695 0.00000 -0.00004 0.00001 -0.00003 1.87692 A67 1.89686 0.00000 0.00002 0.00000 0.00002 1.89689 A68 1.89783 0.00000 -0.00003 -0.00001 -0.00004 1.89779 A69 1.95686 0.00001 0.00000 0.00004 0.00004 1.95690 A70 1.95849 -0.00001 -0.00003 -0.00005 -0.00008 1.95841 A71 1.87548 0.00001 0.00008 0.00001 0.00009 1.87558 A72 1.93702 0.00000 0.00001 -0.00002 -0.00001 1.93701 A73 1.93700 0.00000 -0.00001 0.00002 0.00001 1.93701 A74 1.91631 0.00000 0.00002 0.00001 0.00003 1.91635 A75 1.89138 0.00000 0.00000 0.00000 0.00000 1.89138 A76 1.89021 0.00000 -0.00001 -0.00001 -0.00002 1.89019 A77 1.89062 0.00000 -0.00003 0.00001 -0.00002 1.89060 A78 1.92274 0.00000 -0.00019 0.00005 -0.00014 1.92261 A79 1.91760 -0.00001 -0.00008 -0.00004 -0.00012 1.91749 A80 1.87704 0.00000 -0.00020 0.00007 -0.00013 1.87691 A81 2.05742 0.00001 0.00024 0.00027 0.00051 2.05793 A82 2.12024 0.00000 0.00016 0.00015 0.00032 2.12056 A83 2.06247 0.00000 0.00018 0.00033 0.00051 2.06299 A84 2.14095 0.00001 0.00007 0.00002 0.00009 2.14104 A85 2.01379 0.00001 0.00006 0.00014 0.00020 2.01399 A86 2.12844 -0.00002 -0.00013 -0.00016 -0.00029 2.12815 A87 1.90006 0.00000 0.00008 -0.00012 -0.00004 1.90002 A88 1.89740 0.00000 -0.00021 0.00002 -0.00019 1.89721 A89 1.97726 0.00001 0.00014 0.00026 0.00040 1.97766 A90 1.88231 0.00000 -0.00003 -0.00018 -0.00021 1.88210 A91 1.91021 -0.00001 -0.00009 -0.00008 -0.00017 1.91003 A92 1.89432 0.00000 0.00010 0.00008 0.00018 1.89450 D1 -1.12523 0.00000 0.00040 -0.00036 0.00004 -1.12519 D2 0.90760 0.00000 0.00051 -0.00039 0.00012 0.90772 D3 2.93987 0.00000 0.00057 -0.00036 0.00021 2.94008 D4 0.95149 0.00000 0.00033 -0.00043 -0.00010 0.95139 D5 2.98432 0.00000 0.00044 -0.00046 -0.00002 2.98430 D6 -1.26660 0.00000 0.00050 -0.00043 0.00007 -1.26653 D7 2.98008 0.00000 0.00016 -0.00033 -0.00018 2.97990 D8 -1.27027 0.00000 0.00027 -0.00036 -0.00010 -1.27037 D9 0.76199 0.00000 0.00033 -0.00033 -0.00001 0.76198 D10 0.79140 0.00000 -0.00041 0.00051 0.00010 0.79149 D11 3.03587 0.00000 -0.00018 0.00034 0.00016 3.03603 D12 -1.26317 0.00000 -0.00013 0.00041 0.00028 -1.26289 D13 -1.26766 0.00001 -0.00047 0.00070 0.00023 -1.26743 D14 0.97682 0.00000 -0.00024 0.00053 0.00029 0.97711 D15 2.96095 0.00001 -0.00019 0.00060 0.00042 2.96137 D16 2.99353 0.00001 -0.00024 0.00060 0.00036 2.99389 D17 -1.04518 0.00001 -0.00001 0.00043 0.00042 -1.04476 D18 0.93896 0.00001 0.00004 0.00050 0.00055 0.93950 D19 1.27854 0.00002 0.00113 0.00253 0.00366 1.28220 D20 -1.54628 -0.00001 -0.00110 -0.00020 -0.00130 -1.54758 D21 -0.88792 0.00002 0.00073 0.00259 0.00332 -0.88460 D22 2.57044 -0.00001 -0.00150 -0.00014 -0.00164 2.56881 D23 -2.95228 0.00002 0.00101 0.00251 0.00352 -2.94876 D24 0.50608 -0.00001 -0.00121 -0.00022 -0.00144 0.50465 D25 0.86156 -0.00001 -0.00001 0.00008 0.00006 0.86163 D26 -1.27329 0.00001 0.00039 0.00007 0.00046 -1.27283 D27 2.99541 0.00000 0.00023 0.00006 0.00028 2.99569 D28 -1.17716 -0.00001 -0.00018 0.00008 -0.00010 -1.17726 D29 2.97117 0.00000 0.00022 0.00008 0.00030 2.97147 D30 0.95668 -0.00001 0.00006 0.00006 0.00012 0.95681 D31 3.03310 0.00000 -0.00011 0.00000 -0.00011 3.03299 D32 0.89825 0.00001 0.00029 -0.00001 0.00029 0.89854 D33 -1.11623 0.00000 0.00013 -0.00002 0.00011 -1.11613 D34 0.92519 0.00002 0.00019 -0.00005 0.00014 0.92533 D35 2.99006 0.00001 -0.00022 0.00005 -0.00017 2.98989 D36 -1.23316 0.00002 0.00020 0.00012 0.00032 -1.23284 D37 0.83171 0.00001 -0.00020 0.00021 0.00001 0.83172 D38 2.97052 0.00002 0.00029 0.00002 0.00031 2.97083 D39 -1.24779 0.00001 -0.00012 0.00011 0.00000 -1.24780 D40 -0.30811 -0.00001 -0.00065 0.00004 -0.00061 -0.30872 D41 2.82940 0.00000 -0.00079 0.00014 -0.00064 2.82876 D42 1.81796 -0.00001 -0.00095 0.00004 -0.00091 1.81705 D43 -1.32771 -0.00001 -0.00109 0.00015 -0.00094 -1.32865 D44 -2.43985 -0.00001 -0.00090 0.00005 -0.00085 -2.44070 D45 0.69766 0.00000 -0.00103 0.00015 -0.00088 0.69678 D46 -0.01758 0.00001 0.00077 0.00007 0.00083 -0.01674 D47 3.12044 0.00001 0.00029 0.00002 0.00030 3.12075 D48 3.12797 0.00001 0.00090 -0.00003 0.00087 3.12883 D49 -0.01720 0.00001 0.00042 -0.00008 0.00034 -0.01686 D50 -3.12919 0.00001 0.00016 0.00024 0.00040 -3.12878 D51 0.01846 0.00002 0.00051 0.00006 0.00057 0.01904 D52 0.00851 0.00001 0.00003 0.00034 0.00037 0.00888 D53 -3.12702 0.00002 0.00039 0.00016 0.00054 -3.12648 D54 -0.23284 -0.00001 -0.00014 -0.00035 -0.00048 -0.23332 D55 -2.49586 0.00002 -0.00006 -0.00007 -0.00014 -2.49600 D56 1.82536 0.00001 -0.00010 -0.00022 -0.00033 1.82503 D57 2.91224 -0.00001 0.00033 -0.00030 0.00003 2.91227 D58 0.64922 0.00002 0.00040 -0.00003 0.00038 0.64960 D59 -1.31275 0.00000 0.00037 -0.00018 0.00019 -1.31256 D60 -1.14733 0.00000 -0.00122 0.00016 -0.00106 -1.14839 D61 1.08834 -0.00001 -0.00117 -0.00006 -0.00123 1.08711 D62 3.10044 0.00000 -0.00137 0.00007 -0.00130 3.09914 D63 2.02059 0.00001 0.00107 0.00103 0.00210 2.02270 D64 -2.10873 0.00001 0.00103 0.00106 0.00209 -2.10664 D65 -0.06105 0.00002 0.00094 0.00111 0.00205 -0.05900 D66 -2.47018 0.00001 0.00110 0.00086 0.00196 -2.46822 D67 -0.35539 0.00001 0.00122 0.00080 0.00202 -0.35338 D68 1.64745 0.00000 0.00125 0.00075 0.00201 1.64946 D69 1.73654 0.00000 0.00086 0.00077 0.00163 1.73816 D70 -2.43186 0.00000 0.00098 0.00070 0.00168 -2.43018 D71 -0.42902 0.00000 0.00101 0.00066 0.00167 -0.42735 D72 -0.38969 0.00001 0.00128 0.00077 0.00205 -0.38765 D73 1.72509 0.00000 0.00140 0.00070 0.00210 1.72720 D74 -2.55525 0.00000 0.00143 0.00066 0.00209 -2.55316 D75 3.13470 0.00001 -0.00012 0.00033 0.00021 3.13491 D76 -1.00185 0.00001 -0.00009 0.00031 0.00022 -1.00163 D77 0.99717 0.00001 0.00012 0.00030 0.00042 0.99759 D78 -1.04890 0.00000 0.00000 0.00038 0.00038 -1.04852 D79 1.09774 0.00000 0.00003 0.00035 0.00039 1.09812 D80 3.09676 0.00000 0.00024 0.00035 0.00058 3.09735 D81 1.08230 0.00000 -0.00025 0.00033 0.00008 1.08238 D82 -3.05425 0.00000 -0.00022 0.00031 0.00009 -3.05416 D83 -1.05522 0.00000 -0.00002 0.00030 0.00029 -1.05494 D84 -3.08132 0.00000 -0.00033 0.00021 -0.00012 -3.08144 D85 -0.98414 0.00000 -0.00034 0.00019 -0.00015 -0.98430 D86 1.13075 0.00000 -0.00016 0.00011 -0.00005 1.13070 D87 1.10485 0.00000 -0.00048 0.00030 -0.00017 1.10468 D88 -3.08115 0.00000 -0.00049 0.00027 -0.00021 -3.08137 D89 -0.96626 0.00000 -0.00031 0.00020 -0.00011 -0.96637 D90 -0.92460 0.00000 -0.00037 0.00030 -0.00007 -0.92467 D91 1.17257 0.00000 -0.00038 0.00027 -0.00010 1.17247 D92 -2.99572 0.00000 -0.00020 0.00020 0.00000 -2.99572 D93 -1.00770 0.00000 0.00020 -0.00001 0.00019 -1.00751 D94 1.10222 0.00001 0.00006 0.00002 0.00008 1.10231 D95 -3.09144 0.00000 0.00013 0.00001 0.00013 -3.09131 D96 -3.13223 0.00000 0.00009 0.00002 0.00011 -3.13212 D97 -1.02231 0.00000 -0.00005 0.00006 0.00001 -1.02230 D98 1.06722 0.00000 0.00002 0.00004 0.00005 1.06727 D99 1.11955 0.00000 -0.00003 0.00001 -0.00002 1.11953 D100 -3.05372 0.00000 -0.00017 0.00005 -0.00012 -3.05384 D101 -0.96419 0.00000 -0.00011 0.00003 -0.00007 -0.96427 D102 3.13505 -0.00001 0.00000 -0.00021 -0.00021 3.13484 D103 -0.00064 0.00000 0.00034 -0.00038 -0.00004 -0.00068 D104 3.11530 0.00003 0.00123 0.00082 0.00205 3.11735 D105 -1.04584 0.00003 0.00121 0.00087 0.00209 -1.04375 D106 0.99072 0.00004 0.00131 0.00088 0.00219 0.99291 D107 -1.05921 0.00000 0.00073 -0.00006 0.00068 -1.05853 D108 1.04509 0.00000 0.00074 -0.00007 0.00068 1.04577 D109 3.13479 0.00000 0.00072 -0.00004 0.00068 3.13547 D110 3.13982 0.00000 0.00074 -0.00009 0.00065 3.14047 D111 -1.03906 0.00000 0.00075 -0.00010 0.00065 -1.03842 D112 1.05063 0.00000 0.00072 -0.00007 0.00065 1.05128 D113 1.02711 0.00000 0.00065 -0.00009 0.00056 1.02767 D114 3.13141 0.00000 0.00066 -0.00010 0.00056 3.13197 D115 -1.06208 0.00000 0.00064 -0.00007 0.00056 -1.06152 D116 -0.16163 0.00001 0.00138 0.00132 0.00269 -0.15893 D117 2.97888 0.00002 0.00133 0.00146 0.00278 2.98166 D118 -2.98556 -0.00002 -0.00087 -0.00141 -0.00228 -2.98784 D119 0.15494 -0.00001 -0.00092 -0.00127 -0.00219 0.15275 D120 2.49273 -0.00001 -0.00102 -0.00527 -0.00629 2.48644 D121 -1.74422 -0.00001 -0.00113 -0.00554 -0.00666 -1.75088 D122 0.36319 -0.00001 -0.00105 -0.00526 -0.00631 0.35688 D123 -0.64994 0.00000 -0.00107 -0.00513 -0.00620 -0.65614 D124 1.39629 0.00000 -0.00118 -0.00540 -0.00657 1.38972 D125 -2.77948 0.00000 -0.00111 -0.00512 -0.00622 -2.78570 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.016412 0.001800 NO RMS Displacement 0.002468 0.001200 NO Predicted change in Energy=-5.355710D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.100884 0.090173 0.003874 2 6 0 0.006368 0.220485 1.543605 3 6 0 1.429660 0.177522 2.137744 4 6 0 2.364709 1.131543 1.428469 5 6 0 2.081107 1.637160 0.217768 6 6 0 0.839618 1.313352 -0.579776 7 8 0 1.100096 1.228655 -1.973683 8 6 0 2.016850 0.205186 -2.428708 9 6 0 1.250693 -0.794232 -3.326113 10 6 0 1.660395 -2.261412 -3.142217 11 1 0 1.123239 -2.903540 -3.849487 12 1 0 2.732968 -2.416430 -3.303800 13 1 0 1.410614 -2.611007 -2.134222 14 1 0 0.187066 -0.688612 -3.093370 15 1 0 1.366897 -0.497977 -4.377906 16 6 0 3.166186 0.929623 -3.144530 17 6 0 4.262798 0.014808 -3.700501 18 1 0 4.710166 -0.601593 -2.910953 19 1 0 3.882265 -0.659167 -4.475684 20 1 0 5.066361 0.609931 -4.148357 21 1 0 2.729103 1.527584 -3.955426 22 1 0 3.612116 1.642826 -2.440776 23 1 0 2.423896 -0.328121 -1.557141 24 1 0 0.164367 2.181856 -0.509095 25 1 0 2.778796 2.334201 -0.239023 26 6 0 3.650372 1.551363 2.065217 27 8 0 4.456998 2.320919 1.579586 28 8 0 3.826266 0.959432 3.270011 29 6 0 5.049105 1.296212 3.963460 30 6 0 5.037370 0.564721 5.292426 31 1 0 4.181701 0.872871 5.902013 32 1 0 4.982432 -0.518438 5.143236 33 1 0 5.954288 0.789777 5.847947 34 1 0 5.898932 1.002534 3.338649 35 1 0 5.094027 2.382654 4.089547 36 1 0 1.818455 -0.850415 2.077256 37 1 0 1.391685 0.417063 3.206878 38 1 0 -0.420319 1.209690 1.776753 39 7 0 -0.917523 -0.776557 2.082686 40 1 0 -0.658643 -1.707579 1.757472 41 1 0 -0.866368 -0.781524 3.100185 42 1 0 0.670253 -0.817677 -0.219116 43 7 0 -1.187119 -0.095068 -0.639618 44 1 0 -1.805345 0.702790 -0.699610 45 6 0 -1.719477 -1.340705 -0.827439 46 8 0 -1.084269 -2.372028 -0.619102 47 6 0 -3.159089 -1.367643 -1.312964 48 1 0 -3.277055 -2.189412 -2.022868 49 1 0 -3.814847 -1.566276 -0.457490 50 1 0 -3.475083 -0.431172 -1.783912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548123 0.000000 3 C 2.515288 1.542921 0.000000 4 C 2.870335 2.530821 1.512463 0.000000 5 C 2.521944 2.840660 2.498246 1.342339 0.000000 6 C 1.543549 2.529310 3.003860 2.528241 1.510702 7 O 2.491043 3.818895 4.256445 3.630883 2.435511 8 C 3.098646 4.452139 4.604133 3.982080 3.009736 9 C 3.632224 5.127587 5.552483 5.249352 4.377253 10 C 4.226100 5.554507 5.820621 5.735798 5.163852 11 H 4.985572 6.331854 6.740458 6.758696 6.170740 12 H 4.914431 6.155079 6.167463 5.926052 5.409062 13 H 3.685542 4.849295 5.101564 5.254498 4.901871 14 H 3.194817 4.728705 5.445988 5.338738 4.467688 15 H 4.598772 6.118130 6.550872 6.112688 5.117531 16 C 4.473612 5.697889 5.611025 4.647091 3.603200 17 C 5.572217 6.757229 6.491398 5.581772 4.769133 18 H 5.497294 6.530284 6.071085 5.228337 4.659706 19 H 5.909890 7.213058 7.103010 6.353632 5.526824 20 H 6.493623 7.625852 7.275138 6.218681 5.387948 21 H 4.964851 6.273846 6.374790 5.410726 4.224625 22 H 4.551461 5.558755 5.279496 4.097376 3.067878 23 H 2.829863 3.969891 3.859579 3.323851 2.670231 24 H 2.154601 2.843504 3.553038 3.114292 2.121065 25 H 3.502266 3.915598 3.481443 2.097231 1.086873 26 C 4.356957 3.914342 2.612328 1.494866 2.425495 27 O 5.141480 4.921506 3.751062 2.411457 2.822576 28 O 5.030083 4.256541 2.763537 2.357340 3.580654 29 C 6.451181 5.695795 4.205364 3.695846 4.791186 30 C 7.250025 6.283561 4.808068 4.732290 5.970073 31 H 7.214826 6.070810 4.714548 4.835387 6.107968 32 H 7.114278 6.185836 4.705267 4.834709 6.109381 33 H 8.300901 7.364048 5.883258 5.703829 6.886110 34 H 6.750592 6.209355 4.700767 4.019474 4.971765 35 H 6.846872 6.086137 4.701034 4.011956 4.962270 36 H 2.851958 2.171467 1.100670 2.155801 3.116843 37 H 3.468754 2.173527 1.096298 2.149418 3.301321 38 H 2.160571 1.102246 2.148978 2.807809 2.978304 39 N 2.471807 1.462285 2.534278 3.852518 4.277351 40 H 2.623719 2.050710 2.838877 4.160471 4.589575 41 H 3.358954 2.046615 2.667922 4.110270 4.779746 42 H 1.094576 2.150746 2.668690 3.063523 2.864891 43 N 1.451671 2.508077 3.825647 4.289177 3.796975 44 H 2.122239 2.923514 4.334944 4.701265 4.101114 45 C 2.460124 3.322304 4.584145 5.280313 4.940098 46 O 2.802699 3.547945 4.518876 5.325693 5.176248 47 C 3.806142 4.549974 5.945716 6.653851 6.231503 48 H 4.551337 5.413705 6.713139 7.400674 6.955070 49 H 4.276637 4.668895 6.105810 7.001569 6.743904 50 H 4.031814 4.859787 6.309231 6.845775 6.257473 6 7 8 9 10 6 C 0.000000 7 O 1.420563 0.000000 8 C 2.456106 1.447403 0.000000 9 C 3.486153 2.437995 1.546340 0.000000 10 C 4.474229 3.722899 2.592347 1.534370 0.000000 11 H 5.343560 4.538085 3.532893 2.177004 1.095945 12 H 4.991629 4.209765 2.855080 2.197535 1.095697 13 H 4.259452 3.855541 2.895718 2.178726 1.095747 14 H 3.279000 2.400674 2.142138 1.093905 2.155640 15 H 4.240841 2.971991 2.171692 1.098880 2.173193 16 C 3.483982 2.393540 1.535638 2.583362 3.528473 17 C 4.810749 3.802369 2.588047 3.141255 3.502194 18 H 4.907397 4.154623 2.852614 3.489616 3.479883 19 H 5.322277 4.190984 2.901205 2.874878 3.046642 20 H 5.576283 4.565445 3.524277 4.148141 4.567005 21 H 3.874412 2.582699 2.141707 2.823572 4.019943 22 H 3.355386 2.588428 2.147517 3.507048 4.420895 23 H 2.481857 2.085547 1.099879 2.173230 2.614004 24 H 1.102388 1.982220 3.320215 4.239433 5.377180 25 H 2.217803 2.655054 3.147695 4.653205 5.549686 26 C 3.866907 4.787563 4.967489 6.350332 6.753861 27 O 4.331682 5.008748 5.147531 6.637051 7.149418 28 O 4.885303 5.916148 6.026465 7.295051 7.495433 29 C 6.193631 7.130841 7.158542 8.481495 8.638906 30 C 7.257019 8.290915 8.298718 9.511304 9.514946 31 H 7.305965 8.464600 8.633267 9.824885 9.898425 32 H 7.298714 8.293094 8.164108 9.259148 9.095198 33 H 8.231014 9.215947 9.184127 10.430545 10.419708 34 H 6.406818 7.162460 6.997767 8.321872 8.403581 35 H 6.406713 7.351595 7.529810 8.936209 9.255031 36 H 3.563681 4.609628 4.632209 5.433406 5.409140 37 H 3.930249 5.251849 5.674113 6.645833 6.896191 38 H 2.674213 4.046948 4.963338 5.731250 6.369787 39 N 3.813655 4.954370 5.470561 5.827228 6.012493 40 H 4.102870 5.063215 5.323630 5.506597 5.449002 41 H 4.565196 5.801029 6.313098 6.766050 6.895085 42 H 2.167959 2.729605 2.782421 3.160838 3.407239 43 N 2.468784 2.960291 3.681903 3.694457 4.366278 44 H 2.717163 3.215801 4.224519 4.298717 5.173411 45 C 3.695176 3.983149 4.349021 3.919684 4.198742 46 O 4.157513 4.423941 4.419688 3.907608 3.729816 47 C 4.869801 5.031696 5.523497 4.881368 5.231866 48 H 5.594539 5.553832 5.824451 4.913805 5.063254 49 H 5.474601 5.853814 6.405658 5.872372 6.137528 50 H 4.807282 4.870657 5.566151 4.984291 5.618532 11 12 13 14 15 11 H 0.000000 12 H 1.768128 0.000000 13 H 1.763602 1.776061 0.000000 14 H 2.520722 3.084031 2.472374 0.000000 15 H 2.474940 2.588496 3.082356 1.754529 0.000000 16 C 4.400425 3.377738 4.079070 3.390643 2.607048 17 C 4.289031 2.899771 4.181278 4.180310 3.017958 18 H 4.364155 2.712430 3.940571 4.527613 3.652415 19 H 3.611309 2.404614 3.924434 3.945396 2.522423 20 H 5.289803 3.913676 5.272160 5.158171 3.868616 21 H 4.714328 3.997484 4.709897 3.480893 2.477296 22 H 5.371073 4.242083 4.799550 4.194335 3.657392 23 H 3.685017 2.739959 2.563461 2.737401 3.017087 24 H 6.159457 5.962576 5.212073 3.862457 4.857497 25 H 6.573450 5.653623 5.469806 4.899159 5.210090 26 C 7.824084 6.738795 6.322747 6.604771 7.136378 27 O 8.239160 7.018704 6.884528 7.009002 7.279190 28 O 8.539097 7.470391 6.912970 7.513484 8.164752 29 C 9.700128 8.482998 8.104733 8.796465 9.292801 30 C 10.532039 9.385767 8.854023 9.768207 10.397933 31 H 10.895285 9.882577 9.186806 9.965553 10.746119 32 H 10.072297 8.945104 8.372463 9.532375 10.184530 33 H 11.446390 10.218176 9.794148 10.742142 11.281424 34 H 9.472802 8.113863 7.947012 8.766770 9.073924 35 H 10.331470 9.125096 8.788600 9.225250 9.689545 36 H 6.310700 5.678424 4.582856 5.424295 6.480526 37 H 7.803253 7.226109 6.139782 6.508975 7.639820 38 H 7.138334 6.993138 5.765914 5.262182 6.632502 39 N 6.624157 6.710402 5.154391 5.293336 6.858238 40 H 6.003617 6.133675 4.499255 5.028339 6.573341 41 H 7.533886 7.525899 5.994220 6.283191 7.809591 42 H 4.211368 4.040554 2.726133 2.917441 4.228836 43 N 4.850621 5.277657 3.913055 2.874296 4.545341 44 H 5.612838 6.091602 4.835468 3.411127 5.003480 45 C 4.433539 5.207093 3.621991 3.032256 4.779300 46 O 3.948542 4.666998 2.928675 3.251490 4.863012 47 C 5.208768 6.307116 4.806517 3.850674 5.534866 48 H 4.817583 6.149203 4.707906 3.924094 5.474800 49 H 6.138291 7.190140 5.586442 4.871701 6.584936 50 H 5.614603 6.692623 5.361383 3.897729 5.493454 16 17 18 19 20 16 C 0.000000 17 C 1.532497 0.000000 18 H 2.187020 1.097030 0.000000 19 H 2.192942 1.095426 1.771192 0.000000 20 H 2.172679 1.095655 1.768003 1.766306 0.000000 21 H 1.098249 2.169262 3.090134 2.526327 2.518349 22 H 1.096714 2.158874 2.542479 3.084316 2.469319 23 H 2.157016 2.844847 2.671071 3.279379 3.817979 24 H 4.186230 5.628348 5.846435 6.134167 6.304341 25 H 3.250366 4.423085 4.414554 5.303508 4.846541 26 C 5.269010 5.998298 5.524550 6.908228 6.442036 27 O 5.091088 5.764997 5.363778 6.773296 6.009005 28 O 6.448483 7.047760 6.436023 7.913204 7.529421 29 C 7.362288 7.810030 7.139614 8.740948 8.140814 30 C 8.649665 9.042959 8.292332 9.912021 9.440936 31 H 9.103540 9.641117 8.951072 10.494447 10.092656 32 H 8.607131 8.888978 8.059219 9.682655 9.360233 33 H 9.415822 9.728030 8.955561 10.628738 10.037273 34 H 7.035967 7.293983 6.560786 8.239661 7.543380 35 H 7.626253 8.184283 7.619716 9.169745 8.426528 36 H 5.679081 6.332922 5.771146 6.872911 7.172152 37 H 6.614526 7.491128 7.034048 8.147578 8.224350 38 H 6.095940 7.304768 7.181727 7.816510 8.097549 39 N 6.849198 7.804309 7.525817 8.127974 8.749578 40 H 6.753798 7.548290 7.200105 7.782753 8.545487 41 H 7.627974 8.555222 8.201456 8.941940 9.469677 42 H 4.223836 5.071435 4.859380 5.334840 6.066528 43 N 5.125997 6.251613 6.339834 6.382183 7.205157 44 H 5.544836 6.804485 7.003094 6.961506 7.689136 45 C 5.864555 6.773442 6.799090 6.719650 7.802633 46 O 5.945171 6.616882 6.477846 6.517175 7.692722 47 C 6.974323 7.918075 8.066324 7.751478 8.922348 48 H 7.245817 8.032585 8.191798 7.720998 9.053541 49 H 7.885716 8.846767 8.923336 8.730077 9.860742 50 H 6.914441 7.984173 8.264234 7.837613 8.923607 21 22 23 24 25 21 H 0.000000 22 H 1.757031 0.000000 23 H 3.047715 2.465220 0.000000 24 H 4.345474 3.988598 3.536079 0.000000 25 H 3.803256 2.453597 2.991880 2.632752 0.000000 26 C 6.090768 4.507084 4.261241 4.379137 2.584957 27 O 5.852467 4.163767 4.581481 4.775836 2.474647 28 O 7.330315 5.755517 5.189010 5.402358 3.911585 29 C 8.254980 6.572619 6.325125 6.681974 4.888004 30 C 9.580082 7.937007 7.385389 7.747189 6.231303 31 H 9.985380 8.397583 7.757012 7.678198 6.466525 32 H 9.594236 8.004129 7.174773 7.902797 6.477829 33 H 10.346608 8.655426 8.279413 8.710514 7.037058 34 H 7.970385 6.248301 6.149413 7.005796 4.930348 35 H 8.428856 6.737101 6.809036 6.744581 4.909089 36 H 6.548085 5.463157 3.721315 4.315076 4.053292 37 H 7.370248 6.191026 4.931190 4.292932 4.180158 38 H 6.548114 5.851127 4.644273 2.551875 3.944896 39 N 7.420630 6.843446 4.961302 4.079219 5.360029 40 H 7.387849 6.862207 4.731978 4.576285 5.669035 41 H 8.248700 7.525726 5.720323 4.782358 5.843395 42 H 4.868175 4.432201 2.259478 3.055684 3.792186 43 N 5.381857 5.412679 3.733041 2.651025 4.668008 44 H 5.642858 5.767513 4.436735 2.470566 4.887533 45 C 6.148273 6.319034 4.327278 4.007324 5.838289 46 O 6.393734 6.441551 4.167097 4.723246 6.100517 47 C 7.073596 7.495606 5.684185 4.928540 7.079228 48 H 7.322894 7.894388 6.015160 5.765664 7.766499 49 H 8.039329 8.330158 6.454779 5.466744 7.664043 50 H 6.858872 7.413590 5.904236 4.658183 7.010347 26 27 28 29 30 26 C 0.000000 27 O 1.216018 0.000000 28 O 1.353827 2.260310 0.000000 29 C 2.371683 2.661478 1.445554 0.000000 30 C 3.648575 4.148041 2.390132 1.517026 0.000000 31 H 3.932386 4.566837 2.657303 2.165548 1.094862 32 H 3.941150 4.586680 2.651376 2.165473 1.094764 33 H 4.494117 4.775476 3.347090 2.151075 1.095442 34 H 2.641754 2.628995 2.074250 1.094916 2.179728 35 H 2.621659 2.590274 2.074708 1.094656 2.180598 36 H 3.020695 4.155351 2.954576 4.313105 4.764593 37 H 2.773390 3.958395 2.495063 3.836931 4.202658 38 H 4.095177 5.006189 4.508430 5.890991 6.523980 39 N 5.126907 6.223579 5.189117 6.590472 6.896536 40 H 5.411378 6.513848 5.432784 6.816710 7.078405 41 H 5.187914 6.346306 5.008052 6.328906 6.439908 42 H 4.439779 5.236941 5.029170 6.413798 7.166577 43 N 5.781711 6.528240 6.444471 7.874927 8.623731 44 H 6.174883 6.857843 6.894839 8.311429 9.096499 45 C 6.750318 7.572985 7.268769 8.701709 9.313344 46 O 6.709351 7.587069 7.094871 8.489649 9.002506 47 C 8.142571 8.942993 8.672608 10.114901 10.702670 48 H 8.871025 9.650717 9.401434 10.831003 11.411768 49 H 8.474267 9.363940 8.869051 10.310590 10.768677 50 H 8.337766 9.044613 8.988082 10.424870 11.114325 31 32 33 34 35 31 H 0.000000 32 H 1.775572 0.000000 33 H 1.775358 1.775542 0.000000 34 H 3.088127 2.531771 2.518909 0.000000 35 H 2.529193 3.088535 2.523742 1.765347 0.000000 36 H 4.814916 4.418280 5.832106 4.655624 5.023089 37 H 3.905855 4.185464 5.285027 4.547023 4.283688 38 H 6.189492 6.596162 7.575392 6.512709 6.093675 39 N 6.581030 6.651546 7.990768 7.155883 7.081443 40 H 6.874945 6.685745 8.166984 7.269569 7.433827 41 H 6.005852 6.200946 7.519344 7.000644 6.820349 42 H 7.256476 6.887616 8.204522 6.581029 6.955319 43 N 8.517868 8.466641 9.688712 8.200211 8.243597 44 H 8.913757 9.039035 10.153323 8.703635 8.565004 45 C 9.220051 9.013361 10.391650 8.993732 9.190429 46 O 8.988034 8.570017 10.067821 8.707271 9.107673 47 C 10.533897 10.425355 11.789264 10.454807 10.552998 48 H 11.305501 11.061841 12.491717 11.096537 11.328743 49 H 10.504165 10.481326 11.863621 10.740901 10.753493 50 H 10.927045 10.932637 12.192171 10.778140 10.763121 36 37 38 39 40 36 H 0.000000 37 H 1.750623 0.000000 38 H 3.057195 2.440671 0.000000 39 N 2.736980 2.832133 2.070262 0.000000 40 H 2.640645 3.289183 2.927051 1.019601 0.000000 41 H 2.873918 2.558671 2.432153 1.018796 1.644265 42 H 2.567637 3.712477 3.046811 2.796608 2.542596 43 N 4.121338 4.659189 2.851179 2.819229 2.936924 44 H 4.822380 5.056015 2.882293 3.273815 3.627955 45 C 4.603759 5.389322 3.869643 3.070867 2.818108 46 O 4.243991 5.342986 4.360006 3.142132 2.504148 47 C 6.044589 6.657604 4.867223 4.111501 3.974338 48 H 6.675938 7.479378 5.843967 4.941572 4.623767 49 H 6.218639 6.668522 4.921447 3.933273 3.858451 50 H 6.565510 7.022316 4.970145 4.648762 4.701378 41 42 43 44 45 41 H 0.000000 42 H 3.657906 0.000000 43 N 3.815788 2.036864 0.000000 44 H 4.186085 2.944703 1.011128 0.000000 45 C 4.057920 2.520799 1.367586 2.049289 0.000000 46 O 4.050961 2.377886 2.279374 3.159262 1.229033 47 C 5.007594 4.020302 2.441620 2.548631 1.519521 48 H 5.834316 4.551529 3.266112 3.504537 2.139019 49 H 4.686834 4.553388 3.017047 3.040622 2.139700 50 H 5.548203 4.447672 2.580146 2.291202 2.196416 46 47 48 49 50 46 O 0.000000 47 C 2.407304 0.000000 48 H 2.610023 1.092330 0.000000 49 H 2.851563 1.096042 1.768595 0.000000 50 H 3.292369 1.094816 1.785420 1.778566 0.000000 Stoichiometry C16H28N2O4 Framework group C1[X(C16H28N2O4)] Deg. of freedom 144 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.970070 -1.027702 -0.429759 2 6 0 -0.141208 -2.105513 -0.438074 3 6 0 -1.437421 -1.492207 0.131394 4 6 0 -1.766877 -0.167593 -0.520066 5 6 0 -0.850669 0.536593 -1.203119 6 6 0 0.590300 0.121928 -1.387186 7 8 0 1.479466 1.229266 -1.352747 8 6 0 1.549798 2.001492 -0.130579 9 6 0 2.969437 1.868809 0.467910 10 6 0 3.010159 1.765622 1.998265 11 1 0 4.045812 1.735972 2.355532 12 1 0 2.516717 2.614263 2.484963 13 1 0 2.524342 0.844269 2.338487 14 1 0 3.419486 0.969574 0.037259 15 1 0 3.584809 2.713875 0.129210 16 6 0 1.160640 3.441358 -0.495990 17 6 0 1.163309 4.430591 0.674462 18 1 0 0.488414 4.106087 1.476141 19 1 0 2.162149 4.552918 1.107259 20 1 0 0.826783 5.418450 0.340780 21 1 0 1.850283 3.784140 -1.278962 22 1 0 0.162793 3.421209 -0.950608 23 1 0 0.815172 1.608466 0.587466 24 1 0 0.699455 -0.247840 -2.419957 25 1 0 -1.145407 1.473538 -1.668475 26 6 0 -3.144711 0.404649 -0.426598 27 8 0 -3.506114 1.452583 -0.926519 28 8 0 -3.965462 -0.388873 0.301097 29 6 0 -5.322296 0.084766 0.456964 30 6 0 -6.078694 -0.952697 1.264988 31 1 0 -6.091886 -1.918246 0.748980 32 1 0 -5.620253 -1.093696 2.249092 33 1 0 -7.114214 -0.626552 1.410997 34 1 0 -5.298549 1.059049 0.956012 35 1 0 -5.758580 0.234715 -0.535731 36 1 0 -1.332136 -1.364368 1.219533 37 1 0 -2.269370 -2.193000 -0.005066 38 1 0 -0.338861 -2.383721 -1.486158 39 7 0 0.318973 -3.315814 0.241395 40 1 0 0.670172 -3.085228 1.170413 41 1 0 -0.458513 -3.963579 0.359133 42 1 0 1.049155 -0.638862 0.590362 43 7 0 2.286040 -1.553381 -0.744772 44 1 0 2.476814 -1.807649 -1.704633 45 6 0 3.112700 -2.040992 0.229478 46 8 0 2.870456 -1.917704 1.428077 47 6 0 4.359451 -2.751987 -0.269563 48 1 0 5.192431 -2.512802 0.395357 49 1 0 4.190550 -3.833817 -0.220338 50 1 0 4.626628 -2.487676 -1.297852 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3314364 0.1743963 0.1301554 Standard basis: 6-31G(d) (6D, 7F) There are 386 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 386 basis functions, 728 primitive gaussians, 386 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1969.1231143725 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 386 RedAO= T NBF= 386 NBsUse= 386 1.00D-06 NBFU= 386 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) 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) = -1036.97377534 A.U. after 8 cycles Convg = 0.5531D-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 -0.000043841 -0.000004019 -0.000066218 2 6 -0.000027655 -0.000012718 0.000057733 3 6 0.000014762 -0.000006844 -0.000006139 4 6 -0.000017628 0.000014879 -0.000013092 5 6 0.000036241 0.000004730 0.000014724 6 6 0.000007797 0.000008388 0.000007314 7 8 -0.000034411 -0.000026396 -0.000009293 8 6 0.000013833 0.000013839 0.000005703 9 6 0.000005983 0.000016584 -0.000001678 10 6 0.000000540 -0.000012392 0.000010611 11 1 0.000012699 0.000003374 -0.000007547 12 1 -0.000010290 -0.000000842 -0.000002648 13 1 0.000000801 0.000014346 -0.000003522 14 1 -0.000003500 0.000008706 0.000005610 15 1 -0.000008909 0.000007403 0.000006204 16 6 0.000022569 -0.000011388 -0.000003050 17 6 0.000004093 0.000006736 0.000001505 18 1 0.000000078 0.000005890 -0.000007634 19 1 0.000005868 0.000005504 0.000003998 20 1 -0.000004629 0.000001917 0.000003897 21 1 -0.000001670 -0.000002761 0.000006289 22 1 0.000000940 -0.000004214 -0.000008509 23 1 -0.000012817 -0.000004189 -0.000014327 24 1 -0.000004066 -0.000005934 0.000002668 25 1 -0.000012601 -0.000004047 0.000005050 26 6 0.000036935 -0.000071528 0.000015204 27 8 0.000007348 0.000034758 -0.000009095 28 8 -0.000049391 0.000040408 0.000009089 29 6 0.000037086 -0.000026613 -0.000022962 30 6 0.000004505 -0.000013586 0.000000399 31 1 0.000003542 -0.000004565 -0.000002291 32 1 -0.000001434 0.000004191 0.000003456 33 1 -0.000007321 -0.000003934 -0.000002100 34 1 -0.000013309 0.000019628 0.000001149 35 1 -0.000008286 -0.000009062 0.000018695 36 1 -0.000004886 0.000004805 0.000002265 37 1 0.000000446 -0.000001653 -0.000006951 38 1 0.000006141 -0.000018426 0.000014300 39 7 0.000012858 0.000008752 -0.000035856 40 1 0.000003907 -0.000003477 0.000011866 41 1 -0.000012745 0.000013604 0.000007120 42 1 0.000003626 0.000000811 0.000006170 43 7 0.000008180 -0.000019965 0.000045150 44 1 0.000020645 -0.000000335 -0.000037286 45 6 0.000007942 0.000037211 0.000001198 46 8 0.000011025 -0.000010026 -0.000005265 47 6 -0.000009241 -0.000004600 0.000008731 48 1 0.000005562 0.000006339 0.000000862 49 1 -0.000004066 0.000004124 -0.000015353 50 1 -0.000003257 -0.000003416 0.000003858 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071528 RMS 0.000017225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000042215 RMS 0.000009627 Search for a local minimum. Step number 21 out of a maximum of 277 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 DE= -1.03D-06 DEPred=-5.36D-07 R= 1.92D+00 SS= 1.41D+00 RLast= 1.98D-02 DXNew= 1.4964D+00 5.9517D-02 Trust test= 1.92D+00 RLast= 1.98D-02 DXMaxT set to 8.90D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 ITU= 0 Eigenvalues --- 0.00028 0.00191 0.00238 0.00260 0.00296 Eigenvalues --- 0.00317 0.00359 0.00443 0.00502 0.00613 Eigenvalues --- 0.00702 0.01227 0.01260 0.01370 0.01407 Eigenvalues --- 0.01740 0.01810 0.02059 0.02145 0.02507 Eigenvalues --- 0.03132 0.03181 0.03263 0.03450 0.03896 Eigenvalues --- 0.04122 0.04275 0.04542 0.04612 0.04720 Eigenvalues --- 0.04761 0.04881 0.04959 0.05247 0.05309 Eigenvalues --- 0.05315 0.05372 0.05483 0.05497 0.05530 Eigenvalues --- 0.05556 0.05571 0.05638 0.05767 0.05867 Eigenvalues --- 0.06182 0.06361 0.06933 0.07456 0.07853 Eigenvalues --- 0.08097 0.08614 0.08710 0.09282 0.09468 Eigenvalues --- 0.11281 0.12387 0.12485 0.12772 0.13657 Eigenvalues --- 0.15343 0.15519 0.15795 0.15920 0.15959 Eigenvalues --- 0.15991 0.15999 0.16000 0.16004 0.16005 Eigenvalues --- 0.16012 0.16019 0.16046 0.16113 0.16134 Eigenvalues --- 0.16177 0.16638 0.17083 0.18097 0.19144 Eigenvalues --- 0.20157 0.21294 0.21838 0.21966 0.22312 Eigenvalues --- 0.22916 0.24468 0.24781 0.25023 0.25055 Eigenvalues --- 0.25627 0.26576 0.27081 0.27651 0.27903 Eigenvalues --- 0.28115 0.28386 0.28808 0.29006 0.29167 Eigenvalues --- 0.29976 0.30482 0.30743 0.30820 0.31341 Eigenvalues --- 0.31693 0.31742 0.31864 0.31916 0.31964 Eigenvalues --- 0.31987 0.32014 0.32033 0.32080 0.32089 Eigenvalues --- 0.32110 0.32124 0.32144 0.32163 0.32180 Eigenvalues --- 0.32192 0.32207 0.32233 0.32244 0.32267 Eigenvalues --- 0.32374 0.32742 0.33152 0.34080 0.37319 Eigenvalues --- 0.39116 0.39534 0.40668 0.41996 0.44132 Eigenvalues --- 0.44421 0.44659 0.47045 0.47618 0.49521 Eigenvalues --- 0.51154 0.54491 0.99363 1.01591 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-9.01956325D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.70364 -0.46885 -0.61696 0.48394 -0.10176 Iteration 1 RMS(Cart)= 0.00252291 RMS(Int)= 0.00000354 Iteration 2 RMS(Cart)= 0.00000556 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92553 0.00004 0.00005 0.00009 0.00015 2.92567 R2 2.91688 0.00000 -0.00006 0.00002 -0.00004 2.91684 R3 2.06845 0.00000 0.00006 -0.00002 0.00005 2.06850 R4 2.74326 -0.00004 -0.00011 -0.00007 -0.00018 2.74308 R5 2.91570 0.00001 -0.00003 0.00004 0.00001 2.91571 R6 2.08294 -0.00002 -0.00001 -0.00002 -0.00003 2.08292 R7 2.76332 -0.00002 0.00004 -0.00006 -0.00002 2.76330 R8 2.85814 0.00001 -0.00005 0.00002 -0.00003 2.85811 R9 2.07996 -0.00001 0.00004 -0.00001 0.00003 2.07999 R10 2.07170 -0.00001 -0.00001 0.00001 0.00000 2.07170 R11 2.53665 -0.00001 -0.00002 0.00000 -0.00002 2.53663 R12 2.82489 0.00001 0.00036 -0.00005 0.00031 2.82520 R13 2.85481 0.00002 0.00003 0.00001 0.00003 2.85485 R14 2.05389 -0.00001 0.00002 -0.00001 0.00001 2.05390 R15 2.68447 0.00001 -0.00011 0.00007 -0.00003 2.68444 R16 2.08321 0.00000 0.00004 -0.00001 0.00003 2.08324 R17 2.73519 0.00000 -0.00026 0.00004 -0.00022 2.73497 R18 2.92216 -0.00002 0.00006 -0.00002 0.00004 2.92220 R19 2.90194 0.00002 0.00009 0.00002 0.00011 2.90205 R20 2.07847 -0.00001 0.00005 -0.00003 0.00002 2.07849 R21 2.89954 0.00000 -0.00003 0.00001 -0.00002 2.89952 R22 2.06718 0.00001 0.00004 0.00003 0.00007 2.06725 R23 2.07658 -0.00001 0.00002 -0.00001 0.00002 2.07660 R24 2.07104 0.00000 0.00004 -0.00001 0.00003 2.07107 R25 2.07057 -0.00001 0.00002 0.00000 0.00002 2.07059 R26 2.07066 -0.00001 0.00003 -0.00002 0.00001 2.07067 R27 2.89600 0.00000 0.00001 -0.00002 -0.00001 2.89599 R28 2.07539 -0.00001 0.00001 0.00001 0.00002 2.07541 R29 2.07249 -0.00001 0.00004 -0.00002 0.00002 2.07251 R30 2.07309 -0.00001 0.00003 -0.00001 0.00002 2.07311 R31 2.07005 -0.00001 0.00002 -0.00001 0.00002 2.07007 R32 2.07049 -0.00001 0.00002 -0.00001 0.00002 2.07050 R33 2.29794 0.00003 -0.00006 0.00002 -0.00004 2.29790 R34 2.55836 -0.00002 -0.00003 -0.00002 -0.00006 2.55831 R35 2.73170 0.00001 0.00003 0.00000 0.00003 2.73173 R36 2.86676 0.00000 0.00000 0.00000 0.00000 2.86676 R37 2.06909 -0.00002 -0.00001 -0.00002 -0.00003 2.06906 R38 2.06860 0.00000 0.00006 0.00000 0.00006 2.06866 R39 2.06899 -0.00001 0.00002 0.00000 0.00002 2.06901 R40 2.06881 -0.00001 0.00002 -0.00001 0.00002 2.06882 R41 2.07008 -0.00001 0.00003 -0.00001 0.00002 2.07010 R42 1.92677 0.00000 0.00002 -0.00001 0.00001 1.92678 R43 1.92525 0.00001 0.00003 0.00000 0.00003 1.92528 R44 1.91076 -0.00001 -0.00003 -0.00005 -0.00007 1.91068 R45 2.58436 -0.00003 -0.00015 -0.00013 -0.00028 2.58408 R46 2.32254 0.00001 0.00002 0.00003 0.00005 2.32258 R47 2.87148 0.00001 0.00003 0.00002 0.00005 2.87153 R48 2.06420 -0.00001 0.00005 0.00002 0.00007 2.06427 R49 2.07122 -0.00001 0.00000 -0.00003 -0.00003 2.07119 R50 2.06890 0.00000 0.00004 -0.00002 0.00002 2.06892 A1 1.91621 0.00000 0.00006 -0.00004 0.00002 1.91623 A2 1.87989 -0.00001 -0.00013 -0.00009 -0.00022 1.87967 A3 1.97953 0.00002 0.00005 0.00020 0.00025 1.97978 A4 1.90845 0.00001 -0.00006 0.00001 -0.00005 1.90840 A5 1.93707 -0.00001 0.00006 -0.00007 0.00000 1.93707 A6 1.83940 0.00000 0.00000 -0.00001 -0.00001 1.83938 A7 1.90109 -0.00001 -0.00010 -0.00010 -0.00020 1.90090 A8 1.88552 0.00001 0.00014 0.00003 0.00017 1.88569 A9 1.92606 0.00000 -0.00005 0.00011 0.00006 1.92613 A10 1.87615 0.00000 0.00004 -0.00003 0.00001 1.87616 A11 2.00631 0.00002 0.00006 0.00001 0.00007 2.00638 A12 1.86435 -0.00001 -0.00007 -0.00002 -0.00010 1.86425 A13 1.95212 0.00001 -0.00012 0.00004 -0.00008 1.95204 A14 1.90783 0.00000 -0.00003 0.00000 -0.00003 1.90780 A15 1.91505 0.00000 0.00014 -0.00001 0.00013 1.91518 A16 1.92297 0.00000 -0.00015 0.00003 -0.00012 1.92286 A17 1.91870 -0.00001 0.00010 -0.00004 0.00006 1.91876 A18 1.84408 0.00000 0.00006 -0.00002 0.00004 1.84412 A19 2.12933 0.00000 0.00019 0.00001 0.00020 2.12953 A20 2.10494 -0.00001 -0.00005 -0.00002 -0.00006 2.10487 A21 2.04891 0.00000 -0.00015 0.00001 -0.00014 2.04877 A22 2.17614 0.00000 -0.00013 -0.00004 -0.00017 2.17597 A23 2.07717 0.00001 -0.00012 0.00004 -0.00008 2.07709 A24 2.02987 0.00000 0.00025 0.00000 0.00025 2.03012 A25 1.94286 0.00001 -0.00009 -0.00001 -0.00009 1.94277 A26 1.99493 -0.00001 -0.00024 0.00007 -0.00016 1.99477 A27 1.88275 -0.00001 0.00020 -0.00016 0.00004 1.88279 A28 1.96072 0.00001 0.00021 0.00019 0.00041 1.96112 A29 1.87618 0.00000 -0.00017 -0.00002 -0.00019 1.87600 A30 1.79487 0.00000 0.00010 -0.00012 -0.00002 1.79485 A31 2.05643 0.00003 -0.00014 0.00020 0.00006 2.05649 A32 1.90248 -0.00003 0.00003 -0.00020 -0.00018 1.90231 A33 1.86190 0.00002 0.00020 0.00012 0.00032 1.86223 A34 1.90514 0.00001 -0.00002 0.00012 0.00010 1.90524 A35 1.98800 0.00001 -0.00004 -0.00009 -0.00013 1.98787 A36 1.90695 0.00000 -0.00001 -0.00004 -0.00004 1.90690 A37 1.89772 0.00000 -0.00015 0.00009 -0.00006 1.89766 A38 2.00001 -0.00001 0.00011 -0.00008 0.00003 2.00004 A39 1.87116 0.00000 -0.00004 -0.00002 -0.00007 1.87110 A40 1.90587 0.00000 0.00002 0.00003 0.00005 1.90592 A41 1.90334 0.00001 -0.00004 0.00005 0.00001 1.90335 A42 1.92226 0.00001 -0.00003 0.00002 0.00000 1.92226 A43 1.85505 0.00000 -0.00004 0.00001 -0.00003 1.85502 A44 1.93054 0.00001 -0.00004 0.00002 -0.00002 1.93053 A45 1.95950 0.00001 0.00001 -0.00004 -0.00003 1.95947 A46 1.93313 -0.00002 0.00007 -0.00002 0.00005 1.93318 A47 1.87730 -0.00001 -0.00001 -0.00004 -0.00004 1.87725 A48 1.87026 0.00001 -0.00004 0.00005 0.00001 1.87027 A49 1.88985 0.00000 0.00000 0.00002 0.00002 1.88987 A50 2.00762 0.00003 -0.00016 0.00001 -0.00015 2.00747 A51 1.87881 -0.00002 0.00007 0.00001 0.00008 1.87889 A52 1.88808 0.00000 0.00002 0.00005 0.00007 1.88815 A53 1.91977 0.00000 0.00008 -0.00002 0.00006 1.91983 A54 1.90714 -0.00001 0.00000 -0.00006 -0.00006 1.90709 A55 1.85620 0.00000 0.00001 -0.00001 0.00000 1.85620 A56 1.94563 0.00000 -0.00005 0.00000 -0.00004 1.94559 A57 1.95566 0.00001 -0.00003 0.00001 -0.00002 1.95564 A58 1.92715 -0.00001 0.00011 -0.00002 0.00008 1.92723 A59 1.88101 0.00000 0.00001 0.00000 0.00001 1.88102 A60 1.87580 0.00000 -0.00002 0.00000 -0.00001 1.87579 A61 1.87518 0.00000 -0.00003 0.00001 -0.00002 1.87516 A62 2.18722 0.00000 -0.00006 -0.00002 -0.00008 2.18714 A63 1.94767 -0.00001 -0.00001 -0.00002 -0.00003 1.94764 A64 2.14828 0.00001 0.00007 0.00004 0.00011 2.14839 A65 2.02078 -0.00001 0.00000 -0.00002 -0.00002 2.02075 A66 1.87692 0.00000 -0.00002 -0.00001 -0.00004 1.87688 A67 1.89689 0.00000 0.00002 0.00002 0.00004 1.89692 A68 1.89779 0.00000 -0.00004 -0.00002 -0.00006 1.89773 A69 1.95690 0.00001 0.00006 0.00005 0.00011 1.95701 A70 1.95841 -0.00001 -0.00009 -0.00002 -0.00011 1.95830 A71 1.87558 0.00000 0.00007 -0.00001 0.00006 1.87564 A72 1.93701 0.00000 -0.00002 0.00001 0.00000 1.93701 A73 1.93701 0.00000 0.00002 0.00000 0.00002 1.93703 A74 1.91635 0.00000 0.00003 -0.00002 0.00001 1.91636 A75 1.89138 0.00000 0.00000 0.00000 -0.00001 1.89138 A76 1.89019 0.00000 -0.00002 0.00000 -0.00002 1.89017 A77 1.89060 0.00000 -0.00001 0.00001 0.00000 1.89060 A78 1.92261 0.00001 -0.00007 0.00006 -0.00001 1.92260 A79 1.91749 0.00000 -0.00012 0.00006 -0.00006 1.91742 A80 1.87691 0.00000 -0.00010 0.00008 -0.00002 1.87688 A81 2.05793 0.00000 0.00031 0.00021 0.00053 2.05846 A82 2.12056 0.00000 0.00015 0.00011 0.00026 2.12083 A83 2.06299 0.00000 0.00027 0.00026 0.00054 2.06353 A84 2.14104 -0.00001 0.00008 -0.00006 0.00002 2.14106 A85 2.01399 0.00001 0.00008 0.00013 0.00021 2.01420 A86 2.12815 0.00000 -0.00016 -0.00007 -0.00023 2.12792 A87 1.90002 -0.00001 -0.00003 -0.00005 -0.00008 1.89994 A88 1.89721 0.00002 -0.00001 -0.00003 -0.00004 1.89718 A89 1.97766 0.00000 0.00011 0.00021 0.00033 1.97799 A90 1.88210 0.00000 -0.00002 -0.00015 -0.00017 1.88193 A91 1.91003 0.00000 -0.00012 -0.00004 -0.00016 1.90988 A92 1.89450 -0.00001 0.00005 0.00004 0.00010 1.89460 D1 -1.12519 0.00000 -0.00016 -0.00012 -0.00027 -1.12546 D2 0.90772 0.00000 -0.00009 -0.00019 -0.00028 0.90744 D3 2.94008 -0.00001 -0.00013 -0.00014 -0.00026 2.93982 D4 0.95139 0.00001 -0.00027 -0.00019 -0.00046 0.95094 D5 2.98430 0.00000 -0.00020 -0.00026 -0.00046 2.98384 D6 -1.26653 -0.00001 -0.00024 -0.00021 -0.00044 -1.26697 D7 2.97990 0.00001 -0.00032 -0.00015 -0.00047 2.97944 D8 -1.27037 0.00000 -0.00025 -0.00022 -0.00047 -1.27084 D9 0.76198 0.00000 -0.00029 -0.00016 -0.00045 0.76153 D10 0.79149 0.00000 0.00027 0.00018 0.00046 0.79195 D11 3.03603 0.00001 0.00029 0.00051 0.00080 3.03683 D12 -1.26289 0.00000 0.00041 0.00031 0.00071 -1.26218 D13 -1.26743 0.00001 0.00043 0.00032 0.00074 -1.26669 D14 0.97711 0.00001 0.00044 0.00064 0.00109 0.97820 D15 2.96137 0.00000 0.00056 0.00044 0.00100 2.96237 D16 2.99389 0.00001 0.00043 0.00037 0.00079 2.99468 D17 -1.04476 0.00002 0.00044 0.00069 0.00114 -1.04362 D18 0.93950 0.00001 0.00056 0.00049 0.00105 0.94056 D19 1.28220 0.00001 0.00227 0.00222 0.00450 1.28670 D20 -1.54758 0.00000 -0.00053 0.00004 -0.00049 -1.54807 D21 -0.88460 0.00002 0.00211 0.00218 0.00429 -0.88031 D22 2.56881 0.00000 -0.00069 0.00000 -0.00070 2.56811 D23 -2.94876 0.00001 0.00215 0.00221 0.00436 -2.94440 D24 0.50465 0.00000 -0.00066 0.00003 -0.00063 0.50402 D25 0.86163 0.00000 0.00009 -0.00002 0.00008 0.86170 D26 -1.27283 0.00000 0.00038 -0.00008 0.00030 -1.27253 D27 2.99569 0.00000 0.00024 -0.00005 0.00019 2.99589 D28 -1.17726 0.00000 -0.00004 0.00002 -0.00003 -1.17729 D29 2.97147 0.00000 0.00024 -0.00005 0.00019 2.97166 D30 0.95681 0.00000 0.00011 -0.00002 0.00009 0.95690 D31 3.03299 0.00001 -0.00001 0.00006 0.00005 3.03304 D32 0.89854 0.00000 0.00027 0.00000 0.00027 0.89881 D33 -1.11613 0.00000 0.00014 0.00003 0.00017 -1.11596 D34 0.92533 0.00001 0.00165 -0.00029 0.00136 0.92669 D35 2.98989 0.00001 0.00140 -0.00012 0.00128 2.99118 D36 -1.23284 0.00001 0.00177 -0.00025 0.00152 -1.23132 D37 0.83172 0.00001 0.00153 -0.00009 0.00144 0.83317 D38 2.97083 0.00001 0.00175 -0.00021 0.00154 2.97237 D39 -1.24780 0.00001 0.00150 -0.00004 0.00147 -1.24633 D40 -0.30872 -0.00001 -0.00037 0.00011 -0.00026 -0.30898 D41 2.82876 0.00000 -0.00035 0.00011 -0.00024 2.82853 D42 1.81705 0.00000 -0.00059 0.00015 -0.00044 1.81662 D43 -1.32865 0.00000 -0.00056 0.00015 -0.00041 -1.32906 D44 -2.44070 0.00000 -0.00054 0.00012 -0.00042 -2.44112 D45 0.69678 0.00000 -0.00052 0.00013 -0.00039 0.69639 D46 -0.01674 -0.00001 0.00055 -0.00010 0.00044 -0.01630 D47 3.12075 0.00000 0.00024 -0.00022 0.00001 3.12076 D48 3.12883 -0.00001 0.00052 -0.00011 0.00042 3.12925 D49 -0.01686 -0.00001 0.00022 -0.00023 -0.00001 -0.01687 D50 -3.12878 0.00001 0.00047 0.00019 0.00066 -3.12812 D51 0.01904 0.00001 0.00055 0.00028 0.00083 0.01987 D52 0.00888 0.00001 0.00050 0.00019 0.00069 0.00957 D53 -3.12648 0.00001 0.00057 0.00028 0.00086 -3.12563 D54 -0.23332 0.00000 -0.00045 -0.00006 -0.00051 -0.23383 D55 -2.49600 0.00000 -0.00024 -0.00031 -0.00055 -2.49655 D56 1.82503 0.00000 -0.00037 -0.00026 -0.00063 1.82440 D57 2.91227 0.00000 -0.00015 0.00006 -0.00009 2.91218 D58 0.64960 0.00000 0.00006 -0.00020 -0.00013 0.64946 D59 -1.31256 0.00000 -0.00007 -0.00015 -0.00021 -1.31277 D60 -1.14839 -0.00001 -0.00062 -0.00041 -0.00103 -1.14942 D61 1.08711 0.00000 -0.00076 -0.00018 -0.00094 1.08617 D62 3.09914 0.00001 -0.00080 -0.00018 -0.00099 3.09815 D63 2.02270 0.00000 0.00094 0.00069 0.00163 2.02433 D64 -2.10664 0.00000 0.00103 0.00054 0.00157 -2.10507 D65 -0.05900 0.00001 0.00095 0.00078 0.00173 -0.05728 D66 -2.46822 0.00001 0.00080 0.00013 0.00092 -2.46729 D67 -0.35338 0.00001 0.00079 0.00012 0.00091 -0.35247 D68 1.64946 0.00000 0.00073 0.00013 0.00086 1.65032 D69 1.73816 0.00000 0.00056 0.00016 0.00072 1.73888 D70 -2.43018 0.00000 0.00055 0.00016 0.00070 -2.42948 D71 -0.42735 -0.00001 0.00049 0.00017 0.00066 -0.42669 D72 -0.38765 0.00000 0.00079 0.00013 0.00092 -0.38672 D73 1.72720 0.00000 0.00077 0.00013 0.00090 1.72810 D74 -2.55316 -0.00001 0.00072 0.00014 0.00086 -2.55229 D75 3.13491 0.00001 -0.00054 0.00020 -0.00034 3.13457 D76 -1.00163 0.00001 -0.00050 0.00020 -0.00030 -1.00193 D77 0.99759 0.00001 -0.00044 0.00022 -0.00022 0.99737 D78 -1.04852 -0.00001 -0.00040 -0.00002 -0.00042 -1.04894 D79 1.09812 -0.00001 -0.00035 -0.00002 -0.00038 1.09775 D80 3.09735 -0.00001 -0.00030 0.00000 -0.00030 3.09705 D81 1.08238 -0.00001 -0.00055 -0.00006 -0.00061 1.08177 D82 -3.05416 0.00000 -0.00051 -0.00006 -0.00057 -3.05473 D83 -1.05494 -0.00001 -0.00045 -0.00004 -0.00049 -1.05543 D84 -3.08144 0.00000 -0.00006 0.00040 0.00034 -3.08110 D85 -0.98430 0.00000 -0.00008 0.00034 0.00026 -0.98404 D86 1.13070 0.00000 -0.00003 0.00033 0.00030 1.13100 D87 1.10468 0.00001 -0.00005 0.00045 0.00040 1.10508 D88 -3.08137 0.00000 -0.00007 0.00039 0.00032 -3.08105 D89 -0.96637 0.00000 -0.00002 0.00038 0.00036 -0.96601 D90 -0.92467 0.00000 0.00004 0.00039 0.00043 -0.92424 D91 1.17247 0.00000 0.00001 0.00034 0.00035 1.17282 D92 -2.99572 0.00000 0.00007 0.00032 0.00039 -2.99533 D93 -1.00751 0.00000 0.00002 -0.00009 -0.00007 -1.00758 D94 1.10231 0.00000 -0.00001 -0.00009 -0.00010 1.10221 D95 -3.09131 0.00000 0.00000 -0.00008 -0.00008 -3.09139 D96 -3.13212 0.00000 -0.00001 -0.00011 -0.00012 -3.13224 D97 -1.02230 0.00000 -0.00004 -0.00010 -0.00015 -1.02245 D98 1.06727 0.00000 -0.00003 -0.00010 -0.00013 1.06714 D99 1.11953 0.00000 -0.00006 -0.00006 -0.00012 1.11941 D100 -3.05384 0.00000 -0.00010 -0.00005 -0.00015 -3.05399 D101 -0.96427 0.00000 -0.00008 -0.00005 -0.00013 -0.96440 D102 3.13484 0.00000 -0.00027 -0.00021 -0.00048 3.13436 D103 -0.00068 -0.00001 -0.00019 -0.00012 -0.00031 -0.00100 D104 3.11735 0.00002 0.00225 0.00123 0.00348 3.12083 D105 -1.04375 0.00003 0.00232 0.00130 0.00362 -1.04013 D106 0.99291 0.00003 0.00239 0.00128 0.00368 0.99659 D107 -1.05853 0.00000 0.00053 -0.00001 0.00052 -1.05801 D108 1.04577 0.00000 0.00053 0.00000 0.00053 1.04630 D109 3.13547 0.00000 0.00055 0.00000 0.00054 3.13601 D110 3.14047 0.00000 0.00049 -0.00006 0.00043 3.14090 D111 -1.03842 0.00000 0.00048 -0.00005 0.00044 -1.03798 D112 1.05128 0.00000 0.00050 -0.00005 0.00045 1.05173 D113 1.02767 0.00000 0.00042 -0.00006 0.00036 1.02802 D114 3.13197 0.00000 0.00042 -0.00006 0.00036 3.13233 D115 -1.06152 0.00000 0.00044 -0.00006 0.00038 -1.06114 D116 -0.15893 0.00000 0.00130 0.00114 0.00244 -0.15649 D117 2.98166 0.00001 0.00162 0.00101 0.00263 2.98429 D118 -2.98784 -0.00001 -0.00152 -0.00104 -0.00256 -2.99040 D119 0.15275 -0.00001 -0.00120 -0.00117 -0.00237 0.15038 D120 2.48644 -0.00001 -0.00161 -0.00376 -0.00537 2.48107 D121 -1.75088 0.00000 -0.00166 -0.00398 -0.00564 -1.75652 D122 0.35688 0.00000 -0.00152 -0.00381 -0.00533 0.35155 D123 -0.65614 0.00000 -0.00129 -0.00389 -0.00518 -0.66132 D124 1.38972 0.00000 -0.00134 -0.00411 -0.00545 1.38426 D125 -2.78570 0.00000 -0.00120 -0.00394 -0.00514 -2.79085 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.012521 0.001800 NO RMS Displacement 0.002524 0.001200 NO Predicted change in Energy=-3.920147D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.100476 0.090467 0.004935 2 6 0 0.005714 0.221890 1.544633 3 6 0 1.429013 0.178984 2.138776 4 6 0 2.364160 1.132386 1.428829 5 6 0 2.080929 1.637179 0.217709 6 6 0 0.839237 1.313230 -0.579495 7 8 0 1.098906 1.227771 -1.973488 8 6 0 2.016027 0.204761 -2.428431 9 6 0 1.250286 -0.794334 -3.326585 10 6 0 1.659088 -2.261702 -3.142282 11 1 0 1.122560 -2.903524 -3.850331 12 1 0 2.731803 -2.417171 -3.302554 13 1 0 1.407878 -2.611312 -2.134640 14 1 0 0.186462 -0.688171 -3.094829 15 1 0 1.367589 -0.498163 -4.378287 16 6 0 3.165777 0.929311 -3.143599 17 6 0 4.262727 0.014405 -3.698743 18 1 0 4.709602 -0.601831 -2.908772 19 1 0 3.882640 -0.659737 -4.474013 20 1 0 5.066599 0.609383 -4.146260 21 1 0 2.729211 1.527241 -3.954811 22 1 0 3.611319 1.642548 -2.439619 23 1 0 2.422749 -0.328943 -1.556942 24 1 0 0.164235 2.181954 -0.508886 25 1 0 2.778882 2.333789 -0.239340 26 6 0 3.649923 1.552623 2.065491 27 8 0 4.456296 2.322245 1.579593 28 8 0 3.826072 0.960786 3.270260 29 6 0 5.049196 1.297443 3.963298 30 6 0 5.040014 0.562140 5.290177 31 1 0 4.184254 0.866883 5.901366 32 1 0 4.987066 -0.520708 5.137964 33 1 0 5.956957 0.787412 5.845587 34 1 0 5.898773 1.006972 3.336680 35 1 0 5.092471 2.383609 4.092575 36 1 0 1.817646 -0.849054 2.078697 37 1 0 1.391237 0.419064 3.207797 38 1 0 -0.420764 1.211308 1.777193 39 7 0 -0.918468 -0.774532 2.084338 40 1 0 -0.658980 -1.706008 1.760891 41 1 0 -0.868291 -0.777849 3.101908 42 1 0 0.670115 -0.817483 -0.217084 43 7 0 -1.187145 -0.095546 -0.638884 44 1 0 -1.804263 0.702762 -0.703468 45 6 0 -1.719086 -1.341203 -0.826676 46 8 0 -1.084521 -2.372390 -0.615572 47 6 0 -3.157384 -1.368859 -1.316119 48 1 0 -3.271910 -2.188153 -2.029494 49 1 0 -3.814974 -1.572228 -0.463191 50 1 0 -3.474138 -0.431298 -1.784406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548200 0.000000 3 C 2.515178 1.542928 0.000000 4 C 2.870075 2.530747 1.512449 0.000000 5 C 2.521861 2.840825 2.498364 1.342329 0.000000 6 C 1.543527 2.529369 3.003889 2.528134 1.510720 7 O 2.490880 3.818906 4.256717 3.631216 2.435843 8 C 3.098979 4.452740 4.604849 3.982479 3.009667 9 C 3.633725 5.129370 5.554229 5.250421 4.377698 10 C 4.226931 5.555992 5.822324 5.736899 5.164181 11 H 4.987155 6.334130 6.742787 6.760153 6.171338 12 H 4.914429 6.155601 6.168092 5.926255 5.408663 13 H 3.686013 4.850788 5.103752 5.256240 4.902675 14 H 3.197219 4.731331 5.448533 5.340438 4.468688 15 H 4.600510 6.119981 6.552435 6.113463 5.117784 16 C 4.473589 5.697891 5.610956 4.646604 3.602272 17 C 5.572015 6.757086 6.491044 5.580899 4.767833 18 H 5.496636 6.529770 6.070393 5.227178 4.658108 19 H 5.910037 7.213315 7.103007 6.353033 5.525779 20 H 6.493387 7.625547 7.274542 6.217582 5.386540 21 H 4.965295 6.274174 6.374960 5.410430 4.224012 22 H 4.550913 5.558140 5.278842 4.096408 3.066515 23 H 2.829897 3.970547 3.860548 3.324717 2.670554 24 H 2.154621 2.843224 3.552699 3.113841 2.120952 25 H 3.502288 3.915755 3.481489 2.097177 1.086876 26 C 4.356875 3.914384 2.612412 1.495033 2.425529 27 O 5.141356 4.921421 3.751092 2.411540 2.822483 28 O 5.029897 4.256629 2.763578 2.357436 3.580656 29 C 6.450989 5.695917 4.205420 3.695971 4.791187 30 C 7.249502 6.284030 4.808062 4.732376 5.970077 31 H 7.214427 6.071023 4.713983 4.835992 6.109115 32 H 7.113388 6.186869 4.705788 4.834257 6.108274 33 H 8.300441 7.364463 5.883274 5.703942 6.886124 34 H 6.749871 6.209342 4.700989 4.018596 4.970017 35 H 6.847430 6.086060 4.700917 4.013076 4.963982 36 H 2.851642 2.171461 1.100685 2.155716 3.116720 37 H 3.468770 2.173629 1.096299 2.149450 3.301531 38 H 2.160757 1.102232 2.148979 2.807738 2.978561 39 N 2.471920 1.462276 2.534329 3.852490 4.277503 40 H 2.624401 2.050702 2.838258 4.160063 4.589707 41 H 3.359125 2.046575 2.668475 4.110588 4.780048 42 H 1.094602 2.150668 2.668136 3.062810 2.864403 43 N 1.451576 2.508272 3.825578 4.288942 3.796894 44 H 2.122445 2.925955 4.336677 4.701810 4.100783 45 C 2.460094 3.322845 4.584256 5.280042 4.939799 46 O 2.802662 3.547589 4.518163 5.325076 5.176009 47 C 3.806373 4.551876 5.947030 6.654203 6.231278 48 H 4.550165 5.415304 6.713903 7.399410 6.952408 49 H 4.279538 4.674171 6.110350 7.005453 6.747265 50 H 4.031358 4.859890 6.309096 6.845123 6.256663 6 7 8 9 10 6 C 0.000000 7 O 1.420545 0.000000 8 C 2.456034 1.447285 0.000000 9 C 3.486730 2.437764 1.546360 0.000000 10 C 4.474391 3.722406 2.592379 1.534359 0.000000 11 H 5.344124 4.537697 3.532919 2.176995 1.095962 12 H 4.991267 4.209319 2.854987 2.197515 1.095708 13 H 4.259561 3.854866 2.895932 2.178756 1.095753 14 H 3.280035 2.400166 2.142130 1.093939 2.155662 15 H 4.241594 2.972220 2.171752 1.098888 2.173189 16 C 3.483506 2.393782 1.535696 2.583320 3.528835 17 C 4.810087 3.802437 2.587970 3.141236 3.502750 18 H 4.906395 4.154434 2.852484 3.489770 3.480709 19 H 5.321857 4.191000 2.901035 2.874717 3.046964 20 H 5.575644 4.565734 3.524294 4.148076 4.567520 21 H 3.874346 2.583256 2.141826 2.823401 4.020131 22 H 3.354541 2.588732 2.147630 3.507075 4.421324 23 H 2.481863 2.085528 1.099889 2.173222 2.613817 24 H 1.102404 1.982205 3.320102 4.239955 5.377307 25 H 2.217987 2.655723 3.147512 4.653261 5.549734 26 C 3.866939 4.788170 4.968067 6.351452 6.755250 27 O 4.331615 5.009424 5.148098 6.637932 7.150738 28 O 4.885286 5.916554 6.026850 7.296128 7.496729 29 C 6.193624 7.131275 7.158791 8.482314 8.640001 30 C 7.256976 8.290731 8.297538 9.510554 9.513732 31 H 7.306840 8.465396 8.632794 9.824606 9.897073 32 H 7.297750 8.291424 8.161110 9.256726 9.092248 33 H 8.230991 9.215884 9.183126 10.429929 10.418760 34 H 6.405398 7.161380 6.996840 8.321793 8.404529 35 H 6.408115 7.354022 7.532291 8.938995 9.257979 36 H 3.563529 4.609771 4.632935 5.435252 5.411038 37 H 3.930371 5.252160 5.674800 6.647582 6.897953 38 H 2.674317 4.046885 4.963705 5.732674 6.370935 39 N 3.813697 4.954288 5.471322 5.829405 6.014401 40 H 4.103397 5.063874 5.325141 5.509887 5.451911 41 H 4.565194 5.801036 6.314227 6.768615 6.897780 42 H 2.167921 2.729813 2.783257 3.163247 3.408903 43 N 2.468685 2.959454 3.681437 3.695011 4.365807 44 H 2.715904 3.212006 4.221151 4.295615 5.170170 45 C 3.694879 3.981945 4.348182 3.919920 4.197785 46 O 4.157637 4.424076 4.420583 3.910393 3.731474 47 C 4.869209 5.028979 5.520661 4.878483 5.227852 48 H 5.591397 5.547586 5.817857 4.906672 5.055536 49 H 5.477324 5.853820 6.404719 5.870349 6.133372 50 H 4.806287 4.868366 5.564283 4.982999 5.616423 11 12 13 14 15 11 H 0.000000 12 H 1.768125 0.000000 13 H 1.763630 1.776089 0.000000 14 H 2.520883 3.084048 2.472305 0.000000 15 H 2.474781 2.588604 3.082365 1.754545 0.000000 16 C 4.400549 3.378245 4.079733 3.390420 2.606839 17 C 4.289283 2.900561 4.182222 4.180224 3.017670 18 H 4.364768 2.713339 3.941913 4.527789 3.652296 19 H 3.611316 2.405268 3.925017 3.945211 2.522053 20 H 5.289947 3.914478 5.273114 5.157993 3.868225 21 H 4.714225 3.997978 4.710261 3.480401 2.477015 22 H 5.371294 4.242584 4.800363 4.194186 3.657239 23 H 3.684915 2.739228 2.563768 2.737722 3.016950 24 H 6.160010 5.962293 5.212017 3.863316 4.858328 25 H 6.573592 5.653062 5.470452 4.899664 5.209854 26 C 7.825712 6.739296 6.325047 6.606484 7.137019 27 O 8.240542 7.019351 6.886825 7.010301 7.279501 28 O 8.540767 7.470603 6.915237 7.515330 8.165350 29 C 9.701516 8.482999 8.106936 8.798069 9.293034 30 C 10.531199 9.382918 8.853875 9.768755 10.396640 31 H 10.894289 9.879613 9.186048 9.966547 10.745613 32 H 10.069840 8.940085 8.370901 9.531670 10.181363 33 H 11.445752 10.215647 9.794359 10.742765 11.280186 34 H 9.474034 8.113808 7.949557 8.767458 9.072914 35 H 10.334589 9.127330 8.792250 9.228409 9.691999 36 H 6.313269 5.679131 4.585376 5.426971 6.482153 37 H 7.805700 7.226757 6.142075 6.511570 7.641370 38 H 7.140218 6.993452 5.767043 5.264346 6.634035 39 N 6.627118 6.711285 5.156105 5.296423 6.860609 40 H 6.007807 6.135279 4.501849 5.032771 6.576882 41 H 7.537613 7.527628 5.996996 6.286501 7.812214 42 H 4.213877 4.041001 2.727478 2.920969 4.231317 43 N 4.851069 5.276669 3.911586 2.875703 4.546636 44 H 5.610200 6.088114 4.832100 3.408268 5.000716 45 C 4.433767 5.205583 3.619647 3.033493 4.780399 46 O 3.951832 4.667570 2.928600 3.255565 4.866579 47 C 5.205319 6.302968 4.801591 3.848174 5.532663 48 H 4.810256 6.141474 4.700057 3.917297 5.467893 49 H 6.133866 7.185834 5.581364 4.870171 6.583354 50 H 5.613339 6.690453 5.358097 3.896560 5.493178 16 17 18 19 20 16 C 0.000000 17 C 1.532494 0.000000 18 H 2.186993 1.097041 0.000000 19 H 2.192935 1.095434 1.771214 0.000000 20 H 2.172742 1.095664 1.768011 1.766308 0.000000 21 H 1.098260 2.169312 3.090161 2.526428 2.518432 22 H 1.096724 2.158836 2.542355 3.084297 2.469392 23 H 2.157029 2.844419 2.670507 3.278721 3.817718 24 H 4.185700 5.627708 5.845449 6.133838 6.303701 25 H 3.249149 4.421403 4.412642 5.302068 4.844714 26 C 5.268542 5.997336 5.523394 6.907518 6.440693 27 O 5.090605 5.764064 5.362817 6.772551 6.007643 28 O 6.447835 7.046511 6.434504 7.912210 7.527760 29 C 7.361439 7.808431 7.137781 8.739544 8.138715 30 C 8.647321 9.039075 8.287748 9.908173 9.436593 31 H 9.102339 9.638203 8.947158 10.491426 10.089580 32 H 8.602554 8.882477 8.051927 9.676217 9.353088 33 H 9.413623 9.724309 8.951240 10.625026 10.033018 34 H 7.033443 7.291023 6.558052 8.237089 7.539561 35 H 7.628194 8.185733 7.620912 9.171263 8.427749 36 H 5.679121 6.332677 5.770561 6.872994 7.171668 37 H 6.614347 7.490628 7.033221 8.147460 8.223544 38 H 6.095654 7.304351 7.180975 7.816500 8.096960 39 N 6.849486 7.804565 7.525699 8.128701 8.749663 40 H 6.754828 7.549214 7.200461 7.784281 8.546212 41 H 7.628529 8.555926 8.201960 8.943146 9.470125 42 H 4.224229 5.071573 4.858924 5.335414 6.066584 43 N 5.125609 6.251075 6.338797 6.381947 7.204716 44 H 5.541377 6.801021 6.999698 6.958037 7.685719 45 C 5.863893 6.772631 6.797780 6.719136 7.801919 46 O 5.946190 6.617839 6.478078 6.518698 7.693699 47 C 6.971630 7.915072 8.063147 7.748360 8.919475 48 H 7.239035 8.025485 8.184991 7.713580 9.046416 49 H 7.884997 8.845081 8.921375 8.727691 9.859349 50 H 6.912823 7.982632 8.262377 7.836347 8.922194 21 22 23 24 25 21 H 0.000000 22 H 1.757048 0.000000 23 H 3.047805 2.465480 0.000000 24 H 4.345359 3.987615 3.536087 0.000000 25 H 3.802330 2.451936 2.992164 2.632886 0.000000 26 C 6.090352 4.506172 4.262425 4.378755 2.584798 27 O 5.851879 4.162937 4.582790 4.775271 2.474342 28 O 7.329777 5.754445 5.189855 5.402060 3.911399 29 C 8.254187 6.571449 6.325852 6.681740 4.887792 30 C 9.578154 7.934620 7.384249 7.747654 6.231133 31 H 9.984860 8.396543 7.756239 7.679928 6.468010 32 H 9.590128 7.999507 7.171768 7.902595 6.476082 33 H 10.344733 8.653203 8.278545 8.710896 7.036887 34 H 7.967600 6.245161 6.149386 7.003848 4.927686 35 H 8.430823 6.738882 6.811930 6.745488 4.911279 36 H 6.548354 5.462647 3.722168 4.314669 4.053117 37 H 7.370291 6.190233 4.932167 4.292674 4.180250 38 H 6.548131 5.850227 4.644824 2.551575 3.945137 39 N 7.421256 6.843057 4.961975 4.078954 5.360181 40 H 7.389383 6.862402 4.733010 4.576660 5.669196 41 H 8.249408 7.525539 5.721655 4.781671 5.843638 42 H 4.869108 4.431940 2.259561 3.055762 3.791822 43 N 5.382068 5.411920 3.732110 2.651441 4.668049 44 H 5.639449 5.764195 4.434012 2.469991 4.886807 45 C 6.148214 6.318034 4.325824 4.007558 5.838000 46 O 6.395481 6.441877 4.166868 4.723645 6.100455 47 C 7.071215 7.493074 5.681312 4.928798 7.078723 48 H 7.316040 7.888048 6.009086 5.763435 7.763034 49 H 8.038935 8.330118 6.453777 5.470838 7.667204 50 H 6.857701 7.411736 5.902160 4.657659 7.009507 26 27 28 29 30 26 C 0.000000 27 O 1.215998 0.000000 28 O 1.353798 2.260333 0.000000 29 C 2.371657 2.661541 1.445570 0.000000 30 C 3.648563 4.148147 2.390112 1.517024 0.000000 31 H 3.933152 4.568347 2.657033 2.165551 1.094872 32 H 3.940399 4.585422 2.651613 2.165496 1.094774 33 H 4.494116 4.775604 3.347094 2.151086 1.095451 34 H 2.640262 2.626412 2.074280 1.094900 2.179792 35 H 2.623080 2.592982 2.074703 1.094688 2.180540 36 H 3.020839 4.155564 2.954508 4.313014 4.763268 37 H 2.773353 3.958248 2.495153 3.837056 4.203612 38 H 4.095132 5.005890 4.508617 5.891260 6.525532 39 N 5.127007 6.223574 5.189258 6.590644 6.896927 40 H 5.410925 6.513504 5.431913 6.815761 7.076644 41 H 5.188403 6.346593 5.008816 6.329730 6.441441 42 H 4.439235 5.236516 5.028308 6.412867 7.164447 43 N 5.781638 6.528077 6.444346 7.874799 8.623446 44 H 6.175560 6.857820 6.896214 8.312777 9.098774 45 C 6.750194 7.572735 7.268619 8.701491 9.312574 46 O 6.708859 7.586764 7.093918 8.488593 8.999959 47 C 8.143082 8.943015 8.673568 10.115798 10.703702 48 H 8.869841 9.648542 9.401307 10.830686 11.411826 49 H 8.478421 9.367699 8.873579 10.315151 10.773466 50 H 8.337259 9.043797 8.987804 10.424580 11.114289 31 32 33 34 35 31 H 0.000000 32 H 1.775584 0.000000 33 H 1.775360 1.775555 0.000000 34 H 3.088173 2.531727 2.519168 0.000000 35 H 2.529237 3.088528 2.523536 1.765398 0.000000 36 H 4.812283 4.417256 5.831070 4.656496 5.022976 37 H 3.905995 4.187924 5.285775 4.547542 4.282686 38 H 6.191415 6.598431 7.576731 6.512320 6.093525 39 N 6.580404 6.653149 7.991128 7.156598 7.080837 40 H 6.871696 6.684863 8.165324 7.269629 7.432422 41 H 6.005857 6.204583 7.520760 7.002419 6.819598 42 H 7.254081 6.884815 8.202583 6.580026 6.955385 43 N 8.517809 8.466028 9.688456 8.199445 8.244179 44 H 8.917012 9.041093 10.155483 8.703569 8.566925 45 C 9.219089 9.012359 10.390945 8.993288 9.190786 46 O 8.984617 8.567151 10.065453 8.706709 9.107217 47 C 10.535192 10.426247 11.790282 10.455003 10.554387 48 H 11.306023 11.061804 12.491712 11.095318 11.328883 49 H 10.509257 10.485921 11.868413 10.744681 10.758541 50 H 10.927366 10.932483 12.192112 10.777087 10.763335 36 37 38 39 40 36 H 0.000000 37 H 1.750662 0.000000 38 H 3.057201 2.440825 0.000000 39 N 2.737135 2.832237 2.070171 0.000000 40 H 2.639896 3.288291 2.927071 1.019607 0.000000 41 H 2.875116 2.559156 2.431439 1.018812 1.644267 42 H 2.566795 3.711991 3.046826 2.796781 2.543296 43 N 4.120897 4.659381 2.851778 2.819423 2.937936 44 H 4.823567 5.058626 2.885544 3.277025 3.631379 45 C 4.603463 5.389770 3.870540 3.071825 2.820002 46 O 4.242901 5.342260 4.359907 3.141693 2.504542 47 C 6.045320 6.659763 4.869798 4.114496 3.977899 48 H 6.676376 7.481426 5.846044 4.945769 4.628918 49 H 6.221783 6.674281 4.928291 3.939031 3.863254 50 H 6.565140 7.022612 4.970536 4.649348 4.703098 41 42 43 44 45 41 H 0.000000 42 H 3.658411 0.000000 43 N 3.815852 2.036792 0.000000 44 H 4.189169 2.944530 1.011089 0.000000 45 C 4.058939 2.520747 1.367438 2.049445 0.000000 46 O 4.050799 2.378082 2.279274 3.159480 1.229058 47 C 5.010809 4.020154 2.441682 2.549096 1.519546 48 H 5.839317 4.550069 3.264819 3.502816 2.139009 49 H 4.692964 4.554803 3.019427 3.045697 2.139683 50 H 5.548568 4.447523 2.579784 2.289760 2.196675 46 47 48 49 50 46 O 0.000000 47 C 2.407198 0.000000 48 H 2.611090 1.092365 0.000000 49 H 2.849361 1.096025 1.768499 0.000000 50 H 3.293065 1.094828 1.785359 1.778623 0.000000 Stoichiometry C16H28N2O4 Framework group C1[X(C16H28N2O4)] Deg. of freedom 144 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.969740 -1.028219 -0.429935 2 6 0 -0.141515 -2.106156 -0.439251 3 6 0 -1.437812 -1.493018 0.130225 4 6 0 -1.766910 -0.168080 -0.520726 5 6 0 -0.850541 0.536614 -1.203017 6 6 0 0.590398 0.121771 -1.387065 7 8 0 1.480170 1.228589 -1.352301 8 6 0 1.550042 2.001177 -0.130475 9 6 0 2.969943 1.869611 0.467688 10 6 0 3.011093 1.765550 1.997961 11 1 0 4.046873 1.737114 2.355008 12 1 0 2.516629 2.613273 2.485247 13 1 0 2.526586 0.843346 2.337766 14 1 0 3.420796 0.971051 0.036382 15 1 0 3.584440 2.715472 0.129359 16 6 0 1.159862 3.440842 -0.495836 17 6 0 1.161662 4.429800 0.674846 18 1 0 0.486817 4.104619 1.476307 19 1 0 2.160350 4.552655 1.107866 20 1 0 0.824560 5.417556 0.341410 21 1 0 1.849321 3.784274 -1.278699 22 1 0 0.162049 3.420087 -0.950524 23 1 0 0.815899 1.607814 0.587896 24 1 0 0.699379 -0.247762 -2.419956 25 1 0 -1.145307 1.473773 -1.667931 26 6 0 -3.144949 0.404153 -0.427559 27 8 0 -3.506222 1.452015 -0.927677 28 8 0 -3.965688 -0.389250 0.300224 29 6 0 -5.322425 0.084636 0.456332 30 6 0 -6.077523 -0.950387 1.268684 31 1 0 -6.090725 -1.917738 0.756041 32 1 0 -5.618083 -1.087750 2.252847 33 1 0 -7.113084 -0.624269 1.414542 34 1 0 -5.298253 1.060580 0.952068 35 1 0 -5.760053 0.231093 -0.536329 36 1 0 -1.332646 -1.365520 1.218431 37 1 0 -2.269853 -2.193631 -0.006596 38 1 0 -0.338952 -2.383861 -1.487494 39 7 0 0.318446 -3.316864 0.239625 40 1 0 0.668131 -3.087013 1.169403 41 1 0 -0.458861 -3.965189 0.355580 42 1 0 1.047981 -0.639796 0.590438 43 7 0 2.286004 -1.553354 -0.744191 44 1 0 2.479317 -1.803673 -1.704541 45 6 0 3.112536 -2.040509 0.230186 46 8 0 2.868675 -1.919497 1.428715 47 6 0 4.361649 -2.747886 -0.268164 48 1 0 5.194357 -2.503278 0.395181 49 1 0 4.197297 -3.830227 -0.215283 50 1 0 4.626908 -2.485712 -1.297509 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3314791 0.1743821 0.1301634 Standard basis: 6-31G(d) (6D, 7F) There are 386 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 386 basis functions, 728 primitive gaussians, 386 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1969.1086936806 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 386 RedAO= T NBF= 386 NBsUse= 386 1.00D-06 NBFU= 386 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) 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) = -1036.97377606 A.U. after 8 cycles Convg = 0.5727D-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 -0.000022686 -0.000026380 -0.000033395 2 6 -0.000046616 -0.000018517 0.000056614 3 6 0.000016248 -0.000016727 -0.000026230 4 6 0.000077349 0.000050675 0.000041496 5 6 0.000012162 -0.000001341 0.000010366 6 6 0.000002250 0.000029850 0.000028315 7 8 -0.000026924 0.000031563 0.000008211 8 6 0.000049734 -0.000030407 -0.000026454 9 6 -0.000013191 0.000017807 -0.000004373 10 6 -0.000000654 -0.000027054 0.000001156 11 1 0.000017266 0.000005998 -0.000001947 12 1 -0.000014556 0.000000404 0.000000088 13 1 0.000004406 0.000019688 -0.000003811 14 1 0.000013334 0.000006163 0.000001447 15 1 -0.000006261 0.000004488 0.000012397 16 6 0.000012103 -0.000007404 0.000013337 17 6 0.000008434 0.000000936 -0.000004950 18 1 -0.000003226 0.000007554 -0.000013927 19 1 0.000008008 0.000006103 0.000008322 20 1 -0.000011385 0.000002496 0.000008059 21 1 -0.000001349 -0.000009019 0.000011174 22 1 -0.000005408 -0.000008717 -0.000011622 23 1 -0.000021978 0.000003985 -0.000013590 24 1 -0.000009167 -0.000013601 -0.000001933 25 1 -0.000023780 -0.000005291 -0.000001122 26 6 -0.000054731 -0.000116642 -0.000035352 27 8 0.000031452 0.000049868 -0.000000031 28 8 -0.000032276 0.000038122 0.000007674 29 6 0.000024192 -0.000017751 -0.000015886 30 6 0.000006188 -0.000014189 0.000012168 31 1 0.000008899 -0.000005902 -0.000006082 32 1 -0.000002406 0.000011953 0.000001684 33 1 -0.000011159 -0.000005916 -0.000006356 34 1 -0.000012644 0.000019359 0.000006631 35 1 -0.000003257 -0.000017005 0.000009278 36 1 -0.000010903 0.000010439 0.000011944 37 1 -0.000003508 -0.000000250 -0.000012010 38 1 0.000003480 -0.000014315 -0.000002652 39 7 0.000033399 0.000008187 -0.000022927 40 1 -0.000011605 0.000002845 -0.000002867 41 1 -0.000008035 0.000011902 -0.000002190 42 1 0.000002498 0.000004479 0.000005117 43 7 0.000009951 0.000013285 0.000023669 44 1 0.000017279 0.000002728 -0.000022500 45 6 -0.000009968 -0.000008289 -0.000015972 46 8 0.000016257 -0.000005649 0.000000695 47 6 -0.000013930 0.000004008 0.000008127 48 1 0.000006395 0.000007958 0.000008013 49 1 -0.000003362 0.000005587 -0.000019164 50 1 0.000003684 -0.000008062 0.000011357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116642 RMS 0.000021030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000060383 RMS 0.000010997 Search for a local minimum. Step number 22 out of a maximum of 277 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 DE= -7.22D-07 DEPred=-3.92D-07 R= 1.84D+00 Trust test= 1.84D+00 RLast= 1.86D-02 DXMaxT set to 8.90D-01 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 1 0 Eigenvalues --- 0.00026 0.00190 0.00233 0.00260 0.00302 Eigenvalues --- 0.00305 0.00344 0.00362 0.00486 0.00506 Eigenvalues --- 0.00702 0.01209 0.01259 0.01369 0.01407 Eigenvalues --- 0.01743 0.01811 0.02051 0.02198 0.02499 Eigenvalues --- 0.03131 0.03189 0.03268 0.03449 0.03900 Eigenvalues --- 0.04144 0.04272 0.04564 0.04618 0.04724 Eigenvalues --- 0.04756 0.04883 0.04980 0.05246 0.05310 Eigenvalues --- 0.05331 0.05381 0.05493 0.05498 0.05529 Eigenvalues --- 0.05553 0.05595 0.05636 0.05773 0.05862 Eigenvalues --- 0.06263 0.06390 0.06931 0.07457 0.07850 Eigenvalues --- 0.08090 0.08603 0.08709 0.09286 0.09481 Eigenvalues --- 0.11279 0.12394 0.12522 0.12789 0.13647 Eigenvalues --- 0.15343 0.15542 0.15806 0.15917 0.15978 Eigenvalues --- 0.15992 0.15999 0.16000 0.16005 0.16009 Eigenvalues --- 0.16012 0.16032 0.16046 0.16119 0.16156 Eigenvalues --- 0.16178 0.16755 0.16926 0.18016 0.19227 Eigenvalues --- 0.20169 0.21187 0.21898 0.21984 0.22338 Eigenvalues --- 0.23166 0.24479 0.24837 0.25011 0.25071 Eigenvalues --- 0.25543 0.26587 0.27173 0.27732 0.28060 Eigenvalues --- 0.28144 0.28412 0.28817 0.29011 0.29161 Eigenvalues --- 0.30091 0.30498 0.30758 0.30829 0.31296 Eigenvalues --- 0.31693 0.31739 0.31863 0.31918 0.31965 Eigenvalues --- 0.31994 0.32009 0.32035 0.32083 0.32092 Eigenvalues --- 0.32113 0.32126 0.32156 0.32164 0.32181 Eigenvalues --- 0.32191 0.32208 0.32226 0.32246 0.32268 Eigenvalues --- 0.32391 0.32777 0.33153 0.34190 0.37142 Eigenvalues --- 0.38551 0.39132 0.40380 0.42506 0.44102 Eigenvalues --- 0.44437 0.44616 0.47605 0.49447 0.49508 Eigenvalues --- 0.52602 0.54425 0.99381 1.01745 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-7.37425561D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.80468 -0.80339 -0.27560 0.35634 -0.08203 Iteration 1 RMS(Cart)= 0.00272586 RMS(Int)= 0.00000300 Iteration 2 RMS(Cart)= 0.00000480 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92567 0.00001 0.00017 -0.00006 0.00010 2.92578 R2 2.91684 0.00000 -0.00002 0.00000 -0.00002 2.91682 R3 2.06850 0.00000 0.00002 0.00001 0.00003 2.06853 R4 2.74308 -0.00003 -0.00013 -0.00005 -0.00018 2.74290 R5 2.91571 0.00002 0.00003 0.00004 0.00007 2.91578 R6 2.08292 -0.00001 -0.00004 0.00000 -0.00004 2.08287 R7 2.76330 -0.00004 -0.00005 -0.00009 -0.00014 2.76316 R8 2.85811 0.00002 0.00001 0.00003 0.00004 2.85815 R9 2.07999 -0.00002 0.00000 -0.00002 -0.00002 2.07997 R10 2.07170 -0.00001 0.00000 -0.00001 -0.00001 2.07169 R11 2.53663 0.00000 -0.00001 0.00001 -0.00001 2.53662 R12 2.82520 -0.00006 0.00013 -0.00009 0.00004 2.82525 R13 2.85485 0.00000 0.00004 -0.00004 0.00000 2.85485 R14 2.05390 -0.00002 -0.00001 -0.00002 -0.00003 2.05386 R15 2.68444 0.00001 -0.00002 0.00002 0.00000 2.68444 R16 2.08324 -0.00001 0.00001 0.00000 0.00001 2.08326 R17 2.73497 0.00005 -0.00009 0.00010 0.00001 2.73498 R18 2.92220 -0.00002 -0.00003 0.00003 0.00000 2.92220 R19 2.90205 -0.00001 0.00005 -0.00006 -0.00001 2.90204 R20 2.07849 -0.00002 0.00000 -0.00004 -0.00004 2.07845 R21 2.89952 0.00001 0.00000 0.00003 0.00003 2.89955 R22 2.06725 -0.00001 0.00003 -0.00003 0.00000 2.06724 R23 2.07660 -0.00001 0.00000 -0.00002 -0.00002 2.07658 R24 2.07107 -0.00001 0.00001 -0.00001 0.00000 2.07107 R25 2.07059 -0.00001 0.00000 -0.00001 -0.00001 2.07058 R26 2.07067 -0.00001 0.00000 0.00000 -0.00001 2.07067 R27 2.89599 0.00000 -0.00003 0.00002 -0.00001 2.89598 R28 2.07541 -0.00001 0.00001 -0.00003 -0.00002 2.07539 R29 2.07251 -0.00002 -0.00001 -0.00001 -0.00002 2.07249 R30 2.07311 -0.00001 0.00000 -0.00002 -0.00002 2.07309 R31 2.07007 -0.00001 0.00000 -0.00001 -0.00001 2.07006 R32 2.07050 -0.00001 0.00000 -0.00001 -0.00001 2.07049 R33 2.29790 0.00005 0.00000 0.00003 0.00003 2.29793 R34 2.55831 -0.00001 -0.00005 0.00000 -0.00005 2.55826 R35 2.73173 0.00001 0.00003 0.00001 0.00004 2.73177 R36 2.86676 0.00000 0.00000 0.00000 0.00000 2.86676 R37 2.06906 -0.00002 -0.00004 -0.00002 -0.00007 2.06899 R38 2.06866 -0.00001 0.00003 -0.00001 0.00002 2.06868 R39 2.06901 -0.00001 0.00000 -0.00002 -0.00001 2.06899 R40 2.06882 -0.00002 0.00000 -0.00002 -0.00002 2.06880 R41 2.07010 -0.00001 0.00000 -0.00001 -0.00001 2.07009 R42 1.92678 -0.00001 0.00000 -0.00002 -0.00001 1.92677 R43 1.92528 0.00000 0.00002 -0.00002 0.00000 1.92528 R44 1.91068 -0.00001 -0.00003 -0.00003 -0.00006 1.91062 R45 2.58408 0.00001 -0.00010 -0.00007 -0.00017 2.58391 R46 2.32258 0.00001 0.00001 0.00004 0.00005 2.32263 R47 2.87153 0.00000 0.00003 -0.00001 0.00002 2.87155 R48 2.06427 -0.00001 0.00001 0.00002 0.00003 2.06430 R49 2.07119 -0.00001 -0.00002 -0.00004 -0.00006 2.07113 R50 2.06892 -0.00001 0.00001 -0.00003 -0.00002 2.06890 A1 1.91623 -0.00001 -0.00009 -0.00008 -0.00017 1.91606 A2 1.87967 0.00000 -0.00015 -0.00005 -0.00020 1.87947 A3 1.97978 0.00001 0.00020 0.00004 0.00024 1.98002 A4 1.90840 0.00001 0.00001 0.00005 0.00006 1.90846 A5 1.93707 -0.00001 0.00002 -0.00003 -0.00001 1.93706 A6 1.83938 0.00000 0.00000 0.00008 0.00008 1.83946 A7 1.90090 -0.00001 -0.00016 -0.00012 -0.00028 1.90061 A8 1.88569 0.00001 0.00011 -0.00002 0.00009 1.88578 A9 1.92613 0.00000 0.00008 -0.00005 0.00003 1.92615 A10 1.87616 0.00000 0.00000 0.00004 0.00004 1.87620 A11 2.00638 0.00002 0.00010 0.00006 0.00017 2.00655 A12 1.86425 -0.00001 -0.00012 0.00009 -0.00003 1.86422 A13 1.95204 0.00002 -0.00002 0.00005 0.00002 1.95206 A14 1.90780 -0.00001 -0.00001 0.00002 0.00001 1.90781 A15 1.91518 -0.00001 0.00005 -0.00006 -0.00001 1.91517 A16 1.92286 0.00000 -0.00002 0.00007 0.00005 1.92290 A17 1.91876 -0.00001 0.00000 -0.00005 -0.00005 1.91871 A18 1.84412 0.00000 0.00001 -0.00003 -0.00002 1.84410 A19 2.12953 -0.00002 0.00009 -0.00007 0.00002 2.12956 A20 2.10487 0.00000 -0.00005 0.00003 -0.00002 2.10485 A21 2.04877 0.00002 -0.00004 0.00004 0.00000 2.04877 A22 2.17597 0.00001 -0.00010 0.00000 -0.00010 2.17587 A23 2.07709 0.00001 0.00001 0.00005 0.00005 2.07715 A24 2.03012 -0.00002 0.00009 -0.00004 0.00005 2.03016 A25 1.94277 0.00001 -0.00007 -0.00003 -0.00010 1.94267 A26 1.99477 -0.00001 -0.00004 -0.00014 -0.00017 1.99460 A27 1.88279 -0.00001 -0.00003 0.00006 0.00003 1.88282 A28 1.96112 0.00000 0.00020 -0.00003 0.00017 1.96129 A29 1.87600 0.00001 -0.00004 0.00008 0.00005 1.87604 A30 1.79485 0.00000 -0.00002 0.00007 0.00005 1.79490 A31 2.05649 0.00001 0.00005 -0.00008 -0.00003 2.05647 A32 1.90231 -0.00001 -0.00017 0.00010 -0.00008 1.90223 A33 1.86223 0.00001 0.00015 0.00009 0.00024 1.86247 A34 1.90524 0.00000 0.00009 -0.00015 -0.00006 1.90518 A35 1.98787 0.00001 -0.00006 0.00001 -0.00004 1.98783 A36 1.90690 -0.00001 -0.00005 -0.00006 -0.00011 1.90679 A37 1.89766 0.00000 0.00004 0.00001 0.00005 1.89771 A38 2.00004 -0.00002 -0.00003 -0.00006 -0.00008 1.99996 A39 1.87110 0.00000 -0.00007 0.00000 -0.00007 1.87103 A40 1.90592 0.00000 0.00003 0.00003 0.00006 1.90597 A41 1.90335 0.00001 0.00000 0.00003 0.00003 1.90338 A42 1.92226 0.00001 0.00007 0.00001 0.00008 1.92234 A43 1.85502 0.00000 -0.00002 0.00001 -0.00001 1.85501 A44 1.93053 0.00001 0.00002 0.00008 0.00010 1.93063 A45 1.95947 0.00000 0.00000 -0.00004 -0.00004 1.95943 A46 1.93318 -0.00002 -0.00004 -0.00005 -0.00009 1.93309 A47 1.87725 -0.00001 -0.00006 -0.00002 -0.00008 1.87718 A48 1.87027 0.00001 0.00006 0.00007 0.00013 1.87040 A49 1.88987 0.00000 0.00002 -0.00003 -0.00001 1.88986 A50 2.00747 0.00004 0.00002 0.00003 0.00004 2.00752 A51 1.87889 -0.00002 0.00001 -0.00009 -0.00009 1.87880 A52 1.88815 -0.00001 0.00003 0.00004 0.00007 1.88822 A53 1.91983 -0.00001 0.00000 0.00000 -0.00001 1.91983 A54 1.90709 -0.00001 -0.00004 0.00002 -0.00003 1.90706 A55 1.85620 0.00001 -0.00001 0.00001 0.00000 1.85620 A56 1.94559 0.00001 0.00000 0.00002 0.00002 1.94561 A57 1.95564 0.00001 0.00002 0.00002 0.00004 1.95568 A58 1.92723 -0.00001 -0.00002 -0.00003 -0.00004 1.92719 A59 1.88102 -0.00001 0.00001 -0.00002 -0.00001 1.88101 A60 1.87579 0.00000 0.00000 0.00000 -0.00001 1.87579 A61 1.87516 0.00000 -0.00001 0.00001 0.00000 1.87516 A62 2.18714 0.00001 -0.00003 0.00003 0.00000 2.18714 A63 1.94764 0.00000 -0.00001 0.00001 0.00000 1.94765 A64 2.14839 -0.00001 0.00004 -0.00004 0.00000 2.14838 A65 2.02075 -0.00001 -0.00005 0.00001 -0.00004 2.02071 A66 1.87688 0.00000 -0.00002 0.00003 0.00001 1.87689 A67 1.89692 0.00000 0.00004 0.00002 0.00006 1.89698 A68 1.89773 0.00000 -0.00005 0.00000 -0.00006 1.89767 A69 1.95701 0.00000 0.00011 0.00000 0.00011 1.95712 A70 1.95830 0.00000 -0.00010 -0.00001 -0.00011 1.95818 A71 1.87564 0.00000 0.00002 -0.00003 -0.00001 1.87563 A72 1.93701 0.00000 0.00000 0.00000 0.00000 1.93701 A73 1.93703 0.00000 0.00002 -0.00002 0.00000 1.93703 A74 1.91636 0.00000 0.00000 0.00001 0.00001 1.91636 A75 1.89138 0.00000 -0.00001 0.00000 -0.00001 1.89137 A76 1.89017 0.00000 -0.00002 0.00001 -0.00001 1.89016 A77 1.89060 0.00000 0.00001 0.00000 0.00001 1.89061 A78 1.92260 0.00001 0.00005 0.00007 0.00012 1.92272 A79 1.91742 -0.00001 -0.00003 0.00002 -0.00001 1.91742 A80 1.87688 0.00000 0.00001 0.00013 0.00014 1.87702 A81 2.05846 0.00000 0.00021 0.00019 0.00040 2.05886 A82 2.12083 -0.00001 0.00004 0.00015 0.00019 2.12102 A83 2.06353 0.00001 0.00020 0.00029 0.00049 2.06402 A84 2.14106 -0.00001 -0.00002 0.00001 -0.00001 2.14105 A85 2.01420 0.00000 0.00009 0.00004 0.00013 2.01433 A86 2.12792 0.00001 -0.00007 -0.00005 -0.00012 2.12780 A87 1.89994 -0.00001 -0.00007 -0.00001 -0.00008 1.89986 A88 1.89718 0.00002 0.00001 0.00006 0.00007 1.89725 A89 1.97799 0.00000 0.00016 0.00002 0.00018 1.97817 A90 1.88193 0.00000 -0.00006 -0.00007 -0.00013 1.88180 A91 1.90988 0.00001 -0.00004 -0.00005 -0.00009 1.90979 A92 1.89460 -0.00001 0.00000 0.00004 0.00003 1.89463 D1 -1.12546 0.00000 -0.00031 -0.00024 -0.00055 -1.12601 D2 0.90744 0.00000 -0.00034 -0.00027 -0.00060 0.90684 D3 2.93982 -0.00001 -0.00039 -0.00019 -0.00058 2.93924 D4 0.95094 0.00000 -0.00044 -0.00025 -0.00069 0.95024 D5 2.98384 0.00000 -0.00047 -0.00028 -0.00075 2.98309 D6 -1.26697 -0.00001 -0.00051 -0.00021 -0.00072 -1.26769 D7 2.97944 0.00001 -0.00042 -0.00016 -0.00059 2.97885 D8 -1.27084 0.00000 -0.00045 -0.00019 -0.00064 -1.27148 D9 0.76153 -0.00001 -0.00050 -0.00012 -0.00061 0.76092 D10 0.79195 0.00001 0.00046 0.00027 0.00073 0.79269 D11 3.03683 0.00000 0.00064 0.00009 0.00073 3.03757 D12 -1.26218 0.00000 0.00057 0.00014 0.00072 -1.26146 D13 -1.26669 0.00001 0.00069 0.00035 0.00104 -1.26565 D14 0.97820 0.00001 0.00087 0.00017 0.00104 0.97923 D15 2.96237 0.00000 0.00080 0.00022 0.00102 2.96339 D16 2.99468 0.00001 0.00068 0.00024 0.00092 2.99560 D17 -1.04362 0.00001 0.00085 0.00006 0.00091 -1.04271 D18 0.94056 0.00000 0.00078 0.00011 0.00090 0.94145 D19 1.28670 0.00001 0.00183 0.00241 0.00424 1.29094 D20 -1.54807 0.00000 0.00009 0.00004 0.00013 -1.54793 D21 -0.88031 0.00001 0.00177 0.00252 0.00429 -0.87602 D22 2.56811 0.00001 0.00004 0.00014 0.00018 2.56829 D23 -2.94440 0.00001 0.00175 0.00243 0.00418 -2.94022 D24 0.50402 0.00000 0.00002 0.00005 0.00007 0.50409 D25 0.86170 0.00001 0.00003 0.00005 0.00009 0.86179 D26 -1.27253 -0.00001 0.00008 -0.00008 0.00000 -1.27253 D27 2.99589 0.00000 0.00005 -0.00002 0.00003 2.99591 D28 -1.17729 0.00001 -0.00001 0.00012 0.00011 -1.17718 D29 2.97166 0.00000 0.00004 -0.00002 0.00003 2.97169 D30 0.95690 0.00000 0.00001 0.00004 0.00005 0.95694 D31 3.03304 0.00001 0.00008 -0.00007 0.00002 3.03306 D32 0.89881 -0.00001 0.00013 -0.00020 -0.00006 0.89875 D33 -1.11596 0.00000 0.00010 -0.00014 -0.00004 -1.11600 D34 0.92669 -0.00001 0.00159 -0.00085 0.00074 0.92743 D35 2.99118 0.00001 0.00161 -0.00063 0.00098 2.99216 D36 -1.23132 0.00000 0.00167 -0.00069 0.00097 -1.23035 D37 0.83317 0.00001 0.00169 -0.00047 0.00121 0.83438 D38 2.97237 -0.00001 0.00169 -0.00084 0.00084 2.97321 D39 -1.24633 0.00000 0.00171 -0.00062 0.00108 -1.24525 D40 -0.30898 0.00000 0.00002 0.00016 0.00018 -0.30880 D41 2.82853 0.00000 0.00008 0.00021 0.00029 2.82882 D42 1.81662 0.00000 -0.00002 0.00027 0.00024 1.81686 D43 -1.32906 0.00001 0.00003 0.00032 0.00035 -1.32871 D44 -2.44112 0.00000 -0.00003 0.00025 0.00022 -2.44090 D45 0.69639 0.00000 0.00003 0.00030 0.00033 0.69672 D46 -0.01630 -0.00001 0.00010 -0.00019 -0.00009 -0.01639 D47 3.12076 0.00000 -0.00010 0.00001 -0.00009 3.12067 D48 3.12925 -0.00001 0.00005 -0.00024 -0.00019 3.12906 D49 -0.01687 -0.00001 -0.00016 -0.00004 -0.00020 -0.01707 D50 -3.12812 0.00001 0.00062 0.00018 0.00080 -3.12733 D51 0.01987 0.00000 0.00066 0.00002 0.00068 0.02055 D52 0.00957 0.00002 0.00067 0.00023 0.00090 0.01047 D53 -3.12563 0.00000 0.00072 0.00007 0.00078 -3.12484 D54 -0.23383 0.00000 -0.00036 -0.00003 -0.00039 -0.23422 D55 -2.49655 0.00001 -0.00041 0.00020 -0.00021 -2.49676 D56 1.82440 0.00000 -0.00046 0.00008 -0.00038 1.82403 D57 2.91218 0.00000 -0.00016 -0.00022 -0.00038 2.91180 D58 0.64946 0.00000 -0.00021 0.00001 -0.00020 0.64926 D59 -1.31277 0.00000 -0.00026 -0.00011 -0.00037 -1.31314 D60 -1.14942 0.00001 -0.00031 0.00054 0.00022 -1.14920 D61 1.08617 0.00001 -0.00027 0.00036 0.00008 1.08625 D62 3.09815 0.00002 -0.00024 0.00048 0.00024 3.09839 D63 2.02433 -0.00001 0.00108 0.00021 0.00130 2.02562 D64 -2.10507 0.00000 0.00101 0.00034 0.00135 -2.10372 D65 -0.05728 0.00001 0.00119 0.00032 0.00151 -0.05576 D66 -2.46729 0.00001 0.00042 0.00022 0.00063 -2.46666 D67 -0.35247 0.00001 0.00036 0.00021 0.00057 -0.35190 D68 1.65032 0.00000 0.00032 0.00023 0.00055 1.65087 D69 1.73888 0.00000 0.00038 0.00002 0.00040 1.73929 D70 -2.42948 0.00000 0.00032 0.00002 0.00034 -2.42914 D71 -0.42669 0.00000 0.00028 0.00004 0.00032 -0.42636 D72 -0.38672 0.00000 0.00040 0.00005 0.00045 -0.38627 D73 1.72810 -0.00001 0.00034 0.00004 0.00038 1.72848 D74 -2.55229 -0.00001 0.00030 0.00006 0.00037 -2.55193 D75 3.13457 0.00000 0.00030 -0.00017 0.00012 3.13469 D76 -1.00193 0.00001 0.00031 -0.00023 0.00008 -1.00185 D77 0.99737 0.00000 0.00032 -0.00025 0.00007 0.99744 D78 -1.04894 0.00000 0.00015 0.00002 0.00017 -1.04877 D79 1.09775 0.00000 0.00017 -0.00004 0.00013 1.09787 D80 3.09705 -0.00001 0.00018 -0.00006 0.00012 3.09717 D81 1.08177 0.00000 0.00008 -0.00005 0.00004 1.08181 D82 -3.05473 0.00000 0.00010 -0.00011 -0.00001 -3.05473 D83 -1.05543 -0.00001 0.00011 -0.00012 -0.00002 -1.05544 D84 -3.08110 0.00000 0.00042 0.00002 0.00044 -3.08066 D85 -0.98404 0.00000 0.00037 0.00002 0.00038 -0.98365 D86 1.13100 -0.00001 0.00036 -0.00009 0.00027 1.13128 D87 1.10508 0.00001 0.00052 0.00004 0.00056 1.10564 D88 -3.08105 0.00001 0.00046 0.00004 0.00051 -3.08054 D89 -0.96601 0.00000 0.00046 -0.00006 0.00040 -0.96561 D90 -0.92424 0.00000 0.00050 0.00001 0.00051 -0.92373 D91 1.17282 0.00000 0.00044 0.00001 0.00045 1.17327 D92 -2.99533 -0.00001 0.00044 -0.00009 0.00035 -2.99498 D93 -1.00758 -0.00001 -0.00001 -0.00023 -0.00024 -1.00782 D94 1.10221 0.00000 0.00001 -0.00023 -0.00021 1.10199 D95 -3.09139 0.00000 0.00000 -0.00022 -0.00022 -3.09160 D96 -3.13224 0.00000 -0.00003 -0.00012 -0.00015 -3.13239 D97 -1.02245 0.00000 -0.00001 -0.00012 -0.00013 -1.02258 D98 1.06714 0.00000 -0.00002 -0.00011 -0.00013 1.06701 D99 1.11941 0.00000 0.00001 -0.00014 -0.00014 1.11927 D100 -3.05399 0.00000 0.00003 -0.00014 -0.00011 -3.05410 D101 -0.96440 0.00000 0.00002 -0.00013 -0.00011 -0.96451 D102 3.13436 0.00000 -0.00048 0.00001 -0.00047 3.13389 D103 -0.00100 -0.00001 -0.00043 -0.00015 -0.00058 -0.00158 D104 3.12083 0.00002 0.00312 0.00062 0.00374 3.12457 D105 -1.04013 0.00002 0.00327 0.00065 0.00392 -1.03622 D106 0.99659 0.00002 0.00329 0.00062 0.00391 1.00049 D107 -1.05801 0.00000 0.00027 -0.00004 0.00023 -1.05778 D108 1.04630 0.00000 0.00027 -0.00005 0.00022 1.04651 D109 3.13601 0.00000 0.00029 -0.00006 0.00023 3.13624 D110 3.14090 0.00000 0.00017 -0.00008 0.00008 3.14098 D111 -1.03798 0.00000 0.00017 -0.00009 0.00007 -1.03791 D112 1.05173 0.00000 0.00019 -0.00010 0.00009 1.05182 D113 1.02802 0.00000 0.00013 -0.00003 0.00010 1.02812 D114 3.13233 0.00000 0.00013 -0.00005 0.00009 3.13242 D115 -1.06114 0.00000 0.00015 -0.00005 0.00010 -1.06104 D116 -0.15649 0.00000 0.00060 0.00118 0.00178 -0.15470 D117 2.98429 0.00000 0.00059 0.00142 0.00201 2.98630 D118 -2.99040 -0.00001 -0.00114 -0.00118 -0.00232 -2.99272 D119 0.15038 -0.00001 -0.00115 -0.00095 -0.00210 0.14829 D120 2.48107 0.00000 -0.00217 -0.00191 -0.00408 2.47699 D121 -1.75652 0.00000 -0.00229 -0.00196 -0.00425 -1.76077 D122 0.35155 0.00000 -0.00218 -0.00185 -0.00404 0.34752 D123 -0.66132 0.00000 -0.00219 -0.00167 -0.00386 -0.66518 D124 1.38426 0.00000 -0.00230 -0.00172 -0.00402 1.38024 D125 -2.79085 0.00000 -0.00220 -0.00162 -0.00381 -2.79466 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.012468 0.001800 NO RMS Displacement 0.002727 0.001200 NO Predicted change in Energy=-2.253129D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.100311 0.090918 0.005659 2 6 0 0.004886 0.223487 1.545273 3 6 0 1.428131 0.180965 2.139669 4 6 0 2.363420 1.133915 1.429257 5 6 0 2.080328 1.638113 0.217862 6 6 0 0.838658 1.313713 -0.579194 7 8 0 1.098078 1.227716 -1.973199 8 6 0 2.015152 0.204535 -2.427873 9 6 0 1.249606 -0.793836 -3.327001 10 6 0 1.657097 -2.261537 -3.142314 11 1 0 1.121268 -2.902948 -3.851264 12 1 0 2.729940 -2.417697 -3.301011 13 1 0 1.404193 -2.611000 -2.135048 14 1 0 0.185632 -0.686830 -3.096328 15 1 0 1.368225 -0.497643 -4.378537 16 6 0 3.165921 0.928608 -3.141878 17 6 0 4.262703 0.013255 -3.696602 18 1 0 4.708775 -0.603440 -2.906548 19 1 0 3.882759 -0.660471 -4.472298 20 1 0 5.067150 0.607949 -4.143443 21 1 0 2.730285 1.527097 -3.953165 22 1 0 3.611426 1.641307 -2.437346 23 1 0 2.420797 -0.329781 -1.556283 24 1 0 0.163437 2.182292 -0.508779 25 1 0 2.778298 2.334474 -0.239499 26 6 0 3.649269 1.554242 2.065739 27 8 0 4.455404 2.324134 1.579835 28 8 0 3.825727 0.962278 3.270370 29 6 0 5.049258 1.298573 3.962909 30 6 0 5.042941 0.558993 5.287423 31 1 0 4.187399 0.860285 5.900611 32 1 0 4.991670 -0.523437 5.131787 33 1 0 5.960151 0.784063 5.842460 34 1 0 5.898468 1.011615 3.334239 35 1 0 5.090911 2.384382 4.095752 36 1 0 1.816747 -0.847114 2.080390 37 1 0 1.390190 0.421792 3.208508 38 1 0 -0.421617 1.213062 1.777009 39 7 0 -0.919511 -0.772438 2.085322 40 1 0 -0.659608 -1.704292 1.763323 41 1 0 -0.870432 -0.774331 3.102951 42 1 0 0.670679 -0.816870 -0.215228 43 7 0 -1.186717 -0.096335 -0.638771 44 1 0 -1.802984 0.702211 -0.707865 45 6 0 -1.718046 -1.342250 -0.825916 46 8 0 -1.083821 -2.373065 -0.611840 47 6 0 -3.155132 -1.371000 -1.318878 48 1 0 -3.266609 -2.188889 -2.034369 49 1 0 -3.814485 -1.577454 -0.468092 50 1 0 -3.472361 -0.432970 -1.785882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548254 0.000000 3 C 2.514997 1.542965 0.000000 4 C 2.869867 2.530815 1.512470 0.000000 5 C 2.521767 2.840888 2.498396 1.342324 0.000000 6 C 1.543514 2.529254 3.003799 2.528063 1.510721 7 O 2.490729 3.818794 4.256795 3.631335 2.435978 8 C 3.098646 4.452798 4.605169 3.982774 3.009869 9 C 3.634597 5.130626 5.555770 5.251551 4.378416 10 C 4.226980 5.556853 5.823880 5.738227 5.164996 11 H 4.988131 6.335891 6.745069 6.761886 6.172424 12 H 4.913468 6.155342 6.168367 5.926527 5.408702 13 H 3.685526 4.851509 5.105766 5.258210 4.903907 14 H 3.199140 4.733476 5.450920 5.342170 4.469797 15 H 4.601651 6.121294 6.553709 6.114153 5.118147 16 C 4.472883 5.697255 5.610135 4.645582 3.601355 17 C 5.571201 6.756512 6.490376 5.580106 4.767175 18 H 5.495547 6.529096 6.069779 5.226691 4.657815 19 H 5.909620 7.213213 7.102909 6.352682 5.525383 20 H 6.492446 7.624684 7.273394 6.216251 5.385473 21 H 4.965045 6.273756 6.374190 5.409219 4.222823 22 H 4.549715 5.556851 5.277162 4.094579 3.065029 23 H 2.828659 3.970187 3.860869 3.325530 2.671352 24 H 2.154640 2.842742 3.552328 3.113680 2.120992 25 H 3.502180 3.915800 3.481521 2.097191 1.086858 26 C 4.356644 3.914502 2.612433 1.495056 2.425543 27 O 5.141218 4.921486 3.751129 2.411575 2.822513 28 O 5.029545 4.256830 2.763585 2.357434 3.580639 29 C 6.450607 5.696180 4.205450 3.695975 4.791159 30 C 7.248842 6.284764 4.808130 4.732422 5.970094 31 H 7.214338 6.071894 4.713780 4.836815 6.110515 32 H 7.111963 6.187810 4.706141 4.833554 6.106952 33 H 8.299784 7.365137 5.883332 5.703966 6.886111 34 H 6.748760 6.209337 4.701158 4.017521 4.968149 35 H 6.847987 6.086220 4.700773 4.014109 4.965739 36 H 2.851414 2.171492 1.100674 2.155761 3.116864 37 H 3.468646 2.173648 1.096291 2.149426 3.301468 38 H 2.160856 1.102209 2.149026 2.807780 2.978479 39 N 2.471926 1.462200 2.534434 3.852563 4.277522 40 H 2.624812 2.050714 2.838042 4.160014 4.589920 41 H 3.359198 2.046505 2.669062 4.111016 4.780231 42 H 1.094619 2.150578 2.667386 3.061905 2.863847 43 N 1.451480 2.508436 3.825448 4.288791 3.796803 44 H 2.122575 2.928173 4.338231 4.702401 4.100365 45 C 2.460063 3.323035 4.584028 5.279732 4.939604 46 O 2.802621 3.546900 4.517053 5.324327 5.175886 47 C 3.806509 4.553181 5.947810 6.654417 6.231081 48 H 4.549218 5.416278 6.714118 7.398308 6.950412 49 H 4.281767 4.678100 6.113712 7.008421 6.749757 50 H 4.030888 4.859914 6.308857 6.844603 6.255936 6 7 8 9 10 6 C 0.000000 7 O 1.420544 0.000000 8 C 2.456019 1.447291 0.000000 9 C 3.487274 2.437706 1.546362 0.000000 10 C 4.474577 3.722125 2.592323 1.534374 0.000000 11 H 5.344767 4.537626 3.532919 2.177080 1.095961 12 H 4.990857 4.208930 2.854714 2.197496 1.095702 13 H 4.259563 3.854301 2.895902 2.178699 1.095750 14 H 3.280941 2.399887 2.142080 1.093938 2.155696 15 H 4.242223 2.972456 2.171787 1.098877 2.173251 16 C 3.483074 2.394002 1.535693 2.583282 3.528963 17 C 4.809730 3.802615 2.588000 3.141139 3.503012 18 H 4.906105 4.154685 2.852641 3.489826 3.481036 19 H 5.321674 4.191085 2.901011 2.874542 3.047268 20 H 5.575134 4.565917 3.524289 4.147918 4.567786 21 H 3.873947 2.583408 2.141752 2.823335 4.020318 22 H 3.353847 2.589094 2.147672 3.507078 4.421377 23 H 2.481721 2.085473 1.099868 2.173126 2.613506 24 H 1.102411 1.982245 3.320135 4.240221 5.377187 25 H 2.218006 2.655893 3.147700 4.653589 5.550383 26 C 3.866918 4.788341 4.968359 6.352440 6.756680 27 O 4.331652 5.009772 5.148713 6.638969 7.152453 28 O 4.885205 5.916548 6.026800 7.296960 7.497896 29 C 6.193552 7.131215 7.158548 8.482825 8.640911 30 C 7.256913 8.290100 8.295718 9.509355 9.512087 31 H 7.308046 8.466156 8.632051 9.824233 9.895589 32 H 7.296433 8.288994 8.157086 9.253499 9.088515 33 H 8.230909 9.215265 9.181354 10.428711 10.417203 34 H 6.403741 7.159563 6.995245 8.321279 8.405266 35 H 6.409611 7.356138 7.534568 8.941698 9.260953 36 H 3.563596 4.610096 4.633547 5.437311 5.413198 37 H 3.930191 5.252136 5.675083 6.649089 6.899596 38 H 2.673970 4.046449 4.963467 5.733371 6.371313 39 N 3.813506 4.954077 5.471348 5.830846 6.015356 40 H 4.103722 5.064358 5.325794 5.512297 5.453707 41 H 4.564986 5.800906 6.314648 6.770466 6.899530 42 H 2.167964 2.730103 2.783284 3.165251 3.409973 43 N 2.468588 2.958733 3.680133 3.694422 4.363840 44 H 2.714546 3.208331 4.217140 4.291425 5.165511 45 C 3.694827 3.981399 4.346905 3.919584 4.195519 46 O 4.158043 4.424885 4.421044 3.912920 3.732073 47 C 4.868796 5.027052 5.517610 4.875181 5.222597 48 H 5.589183 5.543232 5.812084 4.900333 5.047346 49 H 5.479318 5.853853 6.403194 5.867915 6.128429 50 H 4.805401 4.866403 5.561598 4.980185 5.612032 11 12 13 14 15 11 H 0.000000 12 H 1.768070 0.000000 13 H 1.763711 1.776074 0.000000 14 H 2.521215 3.084039 2.472120 0.000000 15 H 2.474772 2.588810 3.082339 1.754531 0.000000 16 C 4.400529 3.378337 4.079977 3.390256 2.606766 17 C 4.289146 2.900927 4.182851 4.180066 3.017292 18 H 4.364681 2.713470 3.942813 4.527891 3.652016 19 H 3.611125 2.405982 3.925633 3.944964 2.521545 20 H 5.289778 3.914943 5.273759 5.157724 3.867771 21 H 4.714299 3.998338 4.710405 3.480072 2.477039 22 H 5.371248 4.242458 4.800560 4.194107 3.657223 23 H 3.684685 2.738437 2.563671 2.737733 3.016820 24 H 6.160301 5.961828 5.211513 3.863646 4.858867 25 H 6.574282 5.653170 5.471653 4.900170 5.209686 26 C 7.827404 6.739693 6.327417 6.608034 7.137372 27 O 8.242311 7.020316 6.889542 7.011658 7.279787 28 O 8.542350 7.470477 6.917419 7.516959 8.165566 29 C 9.702741 8.482596 8.109028 8.799403 9.292799 30 C 10.529965 9.379331 8.853385 9.768971 10.394749 31 H 10.893216 9.876194 9.185198 9.967578 10.744887 32 H 10.066642 8.933965 8.368680 9.530297 10.177243 33 H 11.444524 10.212179 9.794072 10.742928 11.278180 34 H 9.475068 8.113341 7.952041 8.767748 9.071267 35 H 10.337746 9.129417 8.795943 9.231474 9.694227 36 H 6.316222 5.679800 4.588181 5.429975 6.483906 37 H 7.808111 7.227134 6.144234 6.513905 7.642585 38 H 7.141393 6.992926 5.767255 5.265715 6.634817 39 N 6.629247 6.711032 5.156689 5.298884 6.862269 40 H 6.010980 6.135590 4.503187 5.036454 6.579556 41 H 7.540489 7.528217 5.998658 6.289195 7.814141 42 H 4.216101 4.040453 2.728123 2.924537 4.233393 43 N 4.850153 5.274130 3.908350 2.876041 4.546936 44 H 5.606191 6.083225 4.827028 3.404230 4.997004 45 C 4.432856 5.202621 3.615512 3.034524 4.781166 46 O 3.954373 4.666734 2.926942 3.259997 4.870087 47 C 5.200715 6.297499 4.794912 3.845533 5.530373 48 H 4.802546 6.133134 4.690917 3.911765 5.462337 49 H 6.128984 7.180594 5.575084 4.868446 6.581645 50 H 5.609636 6.686052 5.352243 3.893922 5.491568 16 17 18 19 20 16 C 0.000000 17 C 1.532489 0.000000 18 H 2.186996 1.097031 0.000000 19 H 2.192954 1.095430 1.771194 0.000000 20 H 2.172701 1.095657 1.767994 1.766300 0.000000 21 H 1.098250 2.169296 3.090148 2.526489 2.518328 22 H 1.096713 2.158806 2.542285 3.084288 2.469358 23 H 2.157050 2.844513 2.670758 3.278694 3.817842 24 H 4.185671 5.627692 5.845485 6.133852 6.303629 25 H 3.248155 4.420755 4.412622 5.301521 4.843605 26 C 5.267287 5.996291 5.522842 6.906909 6.438928 27 O 5.089678 5.763512 5.363069 6.772304 6.006282 28 O 6.446192 7.044877 6.433161 7.911098 7.525377 29 C 7.359472 7.806332 7.136037 8.737923 8.135737 30 C 8.643664 9.034340 8.282758 9.903801 9.431024 31 H 9.100258 9.634813 8.943175 10.488219 10.085665 32 H 8.596239 8.874676 8.043709 9.668863 9.344282 33 H 9.409938 9.719525 8.946298 10.620568 10.027298 34 H 7.029495 7.287330 6.555242 8.234135 7.534571 35 H 7.629427 8.187121 7.622685 9.172908 8.428559 36 H 5.678516 6.332185 5.769988 6.873206 7.170664 37 H 6.613432 7.489911 7.032640 8.147329 8.222279 38 H 6.094817 7.303616 7.180273 7.816113 8.095954 39 N 6.848937 7.804057 7.524955 8.128759 8.748891 40 H 6.754837 7.549165 7.199938 7.784962 8.545882 41 H 7.628239 8.555891 8.201880 8.943723 9.469730 42 H 4.223530 5.070671 4.857466 5.335220 6.065471 43 N 5.124598 6.249681 6.336939 6.380734 7.203443 44 H 5.537660 6.797040 6.995851 6.953814 7.681850 45 C 5.862901 6.771085 6.795506 6.717883 7.800522 46 O 5.946633 6.617824 6.476993 6.519436 7.693706 47 C 6.969020 7.911637 8.059211 7.744729 8.916296 48 H 7.233450 8.018914 8.178087 7.706687 9.040024 49 H 7.883878 8.842770 8.918561 8.724798 9.857364 50 H 6.910818 7.980049 8.259295 7.833670 8.919913 21 22 23 24 25 21 H 0.000000 22 H 1.757032 0.000000 23 H 3.047757 2.465574 0.000000 24 H 4.345318 3.987563 3.536022 0.000000 25 H 3.800721 2.450533 2.993323 2.633091 0.000000 26 C 6.088717 4.504085 4.263535 4.378768 2.584855 27 O 5.850247 4.161285 4.584553 4.775292 2.474423 28 O 7.327924 5.751958 5.190359 5.402107 3.911420 29 C 8.251914 6.568721 6.326281 6.681931 4.887800 30 C 9.574658 7.930491 7.382538 7.748588 6.231196 31 H 9.983222 8.394240 7.755154 7.682464 6.469911 32 H 9.584096 7.992682 7.167787 7.902454 6.474364 33 H 10.341102 8.649079 8.277021 8.711783 7.036916 34 H 7.963000 6.240054 6.149045 7.002132 4.925142 35 H 8.431640 6.739615 6.814815 6.747040 4.913764 36 H 6.547917 5.461048 3.722620 4.314456 4.053267 37 H 7.369336 6.188439 4.932570 4.292145 4.180185 38 H 6.547366 5.848899 4.644408 2.550789 3.945038 39 N 7.421065 6.841789 4.961340 4.078304 5.360176 40 H 7.389959 6.861514 4.732648 4.576613 5.669402 41 H 8.249273 7.524443 5.721737 4.780700 5.843789 42 H 4.869120 4.430399 2.258007 3.055885 3.791255 43 N 5.381789 5.410771 3.729676 2.651783 4.667933 44 H 5.635862 5.760975 4.430028 2.469228 4.885877 45 C 6.148211 6.316771 4.323026 4.007861 5.837748 46 O 6.397119 6.441506 4.165253 4.724145 6.100453 47 C 7.069411 7.490745 5.677278 4.929000 7.078219 48 H 7.311161 7.882902 6.002619 5.761932 7.760365 49 H 8.038531 8.329618 6.451324 5.473683 7.669434 50 H 6.856515 7.409930 5.898532 4.657211 7.008622 26 27 28 29 30 26 C 0.000000 27 O 1.216014 0.000000 28 O 1.353770 2.260322 0.000000 29 C 2.371622 2.661481 1.445591 0.000000 30 C 3.648574 4.148148 2.390136 1.517022 0.000000 31 H 3.934133 4.569878 2.656949 2.165545 1.094864 32 H 3.939472 4.583951 2.651725 2.165482 1.094763 33 H 4.494104 4.775568 3.347114 2.151083 1.095444 34 H 2.638642 2.623561 2.074312 1.094865 2.179844 35 H 2.624580 2.595639 2.074688 1.094698 2.180465 36 H 3.020739 4.155705 2.953973 4.312422 4.761358 37 H 2.773410 3.958159 2.495554 3.837530 4.205151 38 H 4.095348 5.005866 4.509207 5.892023 6.527802 39 N 5.127141 6.223664 5.189495 6.590950 6.897608 40 H 5.410722 6.513465 5.431391 6.815168 7.075366 41 H 5.189003 6.347038 5.009765 6.330812 6.443419 42 H 4.438128 5.235676 5.026837 6.411231 7.161623 43 N 5.781483 6.527972 6.444117 7.874555 8.623101 44 H 6.176236 6.857961 6.897563 8.314144 9.101136 45 C 6.749771 7.572417 7.268000 8.700759 9.311208 46 O 6.707854 7.586180 7.092230 8.486690 8.996415 47 C 8.143251 8.942976 8.673971 10.116121 10.704041 48 H 8.868556 9.646727 9.400603 10.829745 11.410877 49 H 8.481476 9.370563 8.876889 10.318490 10.777029 50 H 8.336762 9.043182 8.987462 10.424242 11.114225 31 32 33 34 35 31 H 0.000000 32 H 1.775564 0.000000 33 H 1.775342 1.775547 0.000000 34 H 3.088190 2.531767 2.519277 0.000000 35 H 2.529174 3.088467 2.523408 1.765372 0.000000 36 H 4.809293 4.415419 5.829383 4.656980 5.022391 37 H 3.906926 4.190837 5.287105 4.548436 4.281857 38 H 6.194479 6.601033 7.578845 6.512221 6.093974 39 N 6.580482 6.654698 7.991779 7.157337 7.080432 40 H 6.869329 6.684153 8.164096 7.269958 7.431416 41 H 6.006707 6.208330 7.522657 7.004363 6.819145 42 H 7.251459 6.880962 8.199822 6.578135 6.954928 43 N 8.518202 8.464882 9.688095 8.198306 8.244895 44 H 8.920854 9.042736 10.157742 8.703258 8.569144 45 C 9.218005 9.010270 10.389570 8.992156 9.190893 46 O 8.980664 8.562824 10.061957 8.705169 9.106154 47 C 10.536243 10.425921 11.790566 10.454474 10.555489 48 H 11.305910 11.060140 12.490636 11.093413 11.328784 49 H 10.513472 10.488944 11.871956 10.747207 10.762476 50 H 10.928248 10.931703 12.192007 10.775662 10.763862 36 37 38 39 40 36 H 0.000000 37 H 1.750635 0.000000 38 H 3.057227 2.440890 0.000000 39 N 2.737281 2.832393 2.070064 0.000000 40 H 2.639624 3.287927 2.927077 1.019600 0.000000 41 H 2.876084 2.559739 2.430902 1.018813 1.644347 42 H 2.565979 3.711327 3.046760 2.797000 2.543982 43 N 4.120473 4.659449 2.852349 2.819433 2.938269 44 H 4.824647 5.060926 2.888554 3.279788 3.633915 45 C 4.602883 5.389764 3.871120 3.072077 2.820554 46 O 4.241452 5.341069 4.359521 3.140651 2.503720 47 C 6.045582 6.661177 4.871756 4.116413 3.979785 48 H 6.676234 7.482593 5.847551 4.948440 4.631820 49 H 6.224060 6.678549 4.933459 3.943203 3.866336 50 H 6.564619 7.022745 4.970981 4.649570 4.703689 41 42 43 44 45 41 H 0.000000 42 H 3.658844 0.000000 43 N 3.815782 2.036782 0.000000 44 H 4.191914 2.944368 1.011056 0.000000 45 C 4.059184 2.520907 1.367347 2.049627 0.000000 46 O 4.049834 2.378511 2.279213 3.159706 1.229085 47 C 5.012827 4.020191 2.441715 2.549479 1.519557 48 H 5.842490 4.549060 3.263805 3.501467 2.138972 49 H 4.697318 4.556218 3.021259 3.049672 2.139723 50 H 5.548625 4.447371 2.579409 2.288575 2.196803 46 47 48 49 50 46 O 0.000000 47 C 2.407149 0.000000 48 H 2.611910 1.092381 0.000000 49 H 2.847839 1.095995 1.768401 0.000000 50 H 3.293549 1.094817 1.785309 1.778612 0.000000 Stoichiometry C16H28N2O4 Framework group C1[X(C16H28N2O4)] Deg. of freedom 144 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.969556 -1.028273 -0.430260 2 6 0 -0.141318 -2.106670 -0.440752 3 6 0 -1.437950 -1.493972 0.128537 4 6 0 -1.767047 -0.168775 -0.521933 5 6 0 -0.850636 0.536310 -1.203754 6 6 0 0.590386 0.121632 -1.387540 7 8 0 1.480224 1.228384 -1.352455 8 6 0 1.549951 2.000731 -0.130460 9 6 0 2.970343 1.870415 0.466818 10 6 0 3.012325 1.765090 1.996997 11 1 0 4.048270 1.738072 2.353677 12 1 0 2.516693 2.611599 2.485193 13 1 0 2.529345 0.841837 2.336118 14 1 0 3.421990 0.972741 0.034503 15 1 0 3.583669 2.717257 0.128853 16 6 0 1.158055 3.440169 -0.494863 17 6 0 1.159699 4.428631 0.676231 18 1 0 0.485593 4.102572 1.477944 19 1 0 2.158516 4.552179 1.108745 20 1 0 0.821560 5.416218 0.343368 21 1 0 1.846660 3.784589 -1.278031 22 1 0 0.159964 3.418692 -0.948883 23 1 0 0.816754 1.606239 0.588224 24 1 0 0.699641 -0.247919 -2.420403 25 1 0 -1.145384 1.473581 -1.668412 26 6 0 -3.145153 0.403340 -0.428662 27 8 0 -3.506658 1.451008 -0.929058 28 8 0 -3.965670 -0.389968 0.299425 29 6 0 -5.322275 0.084164 0.456132 30 6 0 -6.075808 -0.948193 1.273311 31 1 0 -6.089448 -1.917372 0.764162 32 1 0 -5.614849 -1.081880 2.257258 33 1 0 -7.111256 -0.621910 1.419544 34 1 0 -5.297557 1.061879 0.948262 35 1 0 -5.761582 0.226905 -0.536339 36 1 0 -1.333243 -1.367018 1.216839 37 1 0 -2.269830 -2.194632 -0.008960 38 1 0 -0.338248 -2.383846 -1.489207 39 7 0 0.318739 -3.317571 0.237551 40 1 0 0.667280 -3.088394 1.167917 41 1 0 -0.458189 -3.966637 0.351900 42 1 0 1.046508 -0.640048 0.590304 43 7 0 2.286347 -1.552496 -0.743382 44 1 0 2.482319 -1.799076 -1.704126 45 6 0 3.112337 -2.039515 0.231395 46 8 0 2.866515 -1.920743 1.429775 47 6 0 4.363711 -2.743570 -0.266022 48 1 0 5.195721 -2.494908 0.396717 49 1 0 4.203167 -3.826348 -0.211023 50 1 0 4.627994 -2.482441 -1.295873 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3315554 0.1743759 0.1301880 Standard basis: 6-31G(d) (6D, 7F) There are 386 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 386 basis functions, 728 primitive gaussians, 386 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1969.1545211945 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 386 RedAO= T NBF= 386 NBsUse= 386 1.00D-06 NBFU= 386 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) 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) = -1036.97377657 A.U. after 8 cycles Convg = 0.5268D-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 -0.000004812 -0.000012006 0.000008547 2 6 -0.000029657 -0.000020167 0.000019894 3 6 0.000003802 -0.000007692 -0.000015316 4 6 0.000088645 0.000037516 0.000047829 5 6 -0.000003306 -0.000004404 0.000007311 6 6 -0.000001081 0.000003655 0.000024826 7 8 -0.000006596 0.000048057 -0.000010488 8 6 0.000052157 -0.000048870 -0.000017264 9 6 -0.000015662 0.000017905 -0.000004320 10 6 0.000002611 -0.000016614 0.000003242 11 1 0.000008705 0.000007636 0.000001088 12 1 -0.000007325 0.000002417 -0.000000880 13 1 0.000002402 0.000010068 -0.000006069 14 1 0.000007982 0.000003280 -0.000000193 15 1 -0.000001234 0.000002947 0.000006797 16 6 -0.000004231 0.000001436 0.000008490 17 6 0.000007041 0.000000587 -0.000003625 18 1 -0.000002281 0.000004793 -0.000007792 19 1 0.000004090 0.000005374 0.000006488 20 1 -0.000007092 0.000003100 0.000005921 21 1 0.000001483 -0.000002563 0.000003451 22 1 -0.000003465 -0.000006162 -0.000007677 23 1 -0.000009411 0.000004017 -0.000011363 24 1 -0.000007115 -0.000015195 -0.000005979 25 1 -0.000016448 0.000000970 -0.000002678 26 6 -0.000069125 -0.000071586 -0.000041723 27 8 0.000021029 0.000026029 0.000000753 28 8 -0.000011238 0.000016590 0.000011607 29 6 0.000007999 -0.000012728 -0.000007697 30 6 0.000000891 -0.000008594 0.000009688 31 1 0.000004882 -0.000005290 -0.000002653 32 1 -0.000001761 0.000005385 -0.000000268 33 1 -0.000006592 -0.000004635 -0.000004855 34 1 -0.000005429 0.000009844 0.000003873 35 1 -0.000001833 -0.000009583 0.000003193 36 1 -0.000008152 0.000006849 0.000008977 37 1 -0.000002418 -0.000000379 -0.000003120 38 1 0.000000787 -0.000005170 -0.000006731 39 7 0.000031390 0.000006953 0.000010471 40 1 -0.000013544 0.000004541 -0.000009015 41 1 -0.000004056 0.000000848 -0.000004285 42 1 -0.000002902 0.000010273 0.000001735 43 7 -0.000001470 0.000011665 0.000002062 44 1 0.000008578 0.000002215 -0.000008748 45 6 -0.000013285 -0.000016639 -0.000033145 46 8 0.000011700 0.000002259 0.000009769 47 6 -0.000009109 0.000006927 0.000005061 48 1 0.000003955 0.000004917 0.000006462 49 1 -0.000002588 0.000002976 -0.000009410 50 1 0.000003092 -0.000003753 0.000007759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088645 RMS 0.000017060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000073259 RMS 0.000009198 Search for a local minimum. Step number 23 out of a maximum of 277 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 DE= -5.11D-07 DEPred=-2.25D-07 R= 2.27D+00 Trust test= 2.27D+00 RLast= 1.56D-02 DXMaxT set to 8.90D-01 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 1 0 Eigenvalues --- 0.00026 0.00183 0.00225 0.00257 0.00296 Eigenvalues --- 0.00305 0.00329 0.00360 0.00482 0.00506 Eigenvalues --- 0.00701 0.01122 0.01260 0.01371 0.01445 Eigenvalues --- 0.01746 0.01797 0.02042 0.02181 0.02495 Eigenvalues --- 0.03141 0.03203 0.03259 0.03457 0.03928 Eigenvalues --- 0.04151 0.04309 0.04545 0.04608 0.04724 Eigenvalues --- 0.04758 0.04891 0.05001 0.05245 0.05312 Eigenvalues --- 0.05331 0.05360 0.05490 0.05497 0.05529 Eigenvalues --- 0.05546 0.05606 0.05637 0.05775 0.05864 Eigenvalues --- 0.06278 0.06316 0.06931 0.07457 0.07816 Eigenvalues --- 0.08055 0.08605 0.08712 0.09285 0.09468 Eigenvalues --- 0.11272 0.12222 0.12511 0.12683 0.13646 Eigenvalues --- 0.15419 0.15557 0.15718 0.15916 0.15976 Eigenvalues --- 0.15989 0.15997 0.16000 0.16004 0.16008 Eigenvalues --- 0.16012 0.16019 0.16042 0.16106 0.16143 Eigenvalues --- 0.16192 0.16502 0.16820 0.18008 0.19434 Eigenvalues --- 0.20136 0.21053 0.21907 0.21976 0.22309 Eigenvalues --- 0.23090 0.24474 0.24858 0.25015 0.25082 Eigenvalues --- 0.25392 0.26614 0.27041 0.27660 0.27999 Eigenvalues --- 0.28136 0.28458 0.28804 0.29026 0.29165 Eigenvalues --- 0.30092 0.30487 0.30762 0.30841 0.31359 Eigenvalues --- 0.31707 0.31736 0.31863 0.31917 0.31965 Eigenvalues --- 0.31989 0.32008 0.32030 0.32085 0.32092 Eigenvalues --- 0.32112 0.32126 0.32153 0.32159 0.32181 Eigenvalues --- 0.32191 0.32208 0.32224 0.32251 0.32275 Eigenvalues --- 0.32400 0.32805 0.33116 0.34386 0.35203 Eigenvalues --- 0.38337 0.39128 0.40322 0.42384 0.44093 Eigenvalues --- 0.44438 0.44610 0.47628 0.49388 0.50024 Eigenvalues --- 0.51238 0.54549 0.99164 1.00848 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-4.20752378D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.34757 -0.12207 -0.52281 0.25345 0.04386 Iteration 1 RMS(Cart)= 0.00137624 RMS(Int)= 0.00000096 Iteration 2 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92578 0.00001 0.00010 -0.00001 0.00009 2.92587 R2 2.91682 0.00001 0.00000 0.00001 0.00001 2.91683 R3 2.06853 -0.00001 -0.00001 0.00000 -0.00001 2.06852 R4 2.74290 0.00000 -0.00008 0.00004 -0.00004 2.74286 R5 2.91578 0.00001 0.00005 0.00001 0.00006 2.91584 R6 2.08287 -0.00001 -0.00003 0.00001 -0.00002 2.08285 R7 2.76316 -0.00002 -0.00010 -0.00001 -0.00011 2.76305 R8 2.85815 0.00001 0.00004 0.00000 0.00004 2.85819 R9 2.07997 -0.00001 -0.00003 -0.00001 -0.00003 2.07994 R10 2.07169 0.00000 -0.00001 0.00001 0.00001 2.07170 R11 2.53662 0.00000 -0.00001 0.00001 0.00001 2.53663 R12 2.82525 -0.00007 -0.00007 -0.00010 -0.00017 2.82508 R13 2.85485 0.00000 0.00002 -0.00003 -0.00001 2.85484 R14 2.05386 -0.00001 -0.00003 0.00000 -0.00002 2.05384 R15 2.68444 0.00003 0.00003 0.00003 0.00006 2.68450 R16 2.08326 -0.00001 -0.00001 0.00000 -0.00001 2.08325 R17 2.73498 0.00005 0.00008 0.00004 0.00011 2.73510 R18 2.92220 -0.00001 -0.00005 0.00001 -0.00004 2.92216 R19 2.90204 -0.00001 0.00000 -0.00003 -0.00003 2.90201 R20 2.07845 -0.00001 -0.00004 0.00000 -0.00004 2.07841 R21 2.89955 0.00000 0.00002 0.00001 0.00003 2.89958 R22 2.06724 -0.00001 -0.00001 0.00000 0.00000 2.06724 R23 2.07658 -0.00001 -0.00002 0.00000 -0.00002 2.07656 R24 2.07107 -0.00001 -0.00001 0.00000 -0.00002 2.07105 R25 2.07058 -0.00001 -0.00002 0.00000 -0.00002 2.07056 R26 2.07067 -0.00001 -0.00001 0.00000 -0.00001 2.07066 R27 2.89598 0.00000 -0.00001 0.00000 -0.00002 2.89597 R28 2.07539 0.00000 -0.00001 0.00001 0.00000 2.07539 R29 2.07249 -0.00001 -0.00002 0.00000 -0.00003 2.07246 R30 2.07309 -0.00001 -0.00002 0.00000 -0.00002 2.07307 R31 2.07006 -0.00001 -0.00002 0.00000 -0.00002 2.07005 R32 2.07049 -0.00001 -0.00001 0.00000 -0.00001 2.07048 R33 2.29793 0.00003 0.00004 0.00001 0.00004 2.29798 R34 2.55826 0.00000 -0.00002 0.00001 -0.00001 2.55824 R35 2.73177 0.00000 0.00002 -0.00002 0.00000 2.73177 R36 2.86676 0.00000 0.00000 0.00000 0.00000 2.86675 R37 2.06899 -0.00001 -0.00004 0.00000 -0.00004 2.06896 R38 2.06868 -0.00001 -0.00001 0.00002 0.00001 2.06869 R39 2.06899 -0.00001 -0.00002 0.00000 -0.00001 2.06898 R40 2.06880 -0.00001 -0.00002 0.00000 -0.00002 2.06878 R41 2.07009 -0.00001 -0.00002 0.00000 -0.00002 2.07007 R42 1.92677 -0.00001 -0.00001 -0.00001 -0.00002 1.92674 R43 1.92528 0.00000 0.00000 -0.00001 -0.00001 1.92527 R44 1.91062 0.00000 -0.00002 -0.00001 -0.00002 1.91059 R45 2.58391 0.00001 0.00000 -0.00004 -0.00004 2.58387 R46 2.32263 0.00001 0.00001 0.00002 0.00002 2.32266 R47 2.87155 0.00000 0.00001 -0.00001 0.00000 2.87155 R48 2.06430 -0.00001 -0.00001 0.00001 0.00000 2.06430 R49 2.07113 0.00000 -0.00002 0.00000 -0.00002 2.07111 R50 2.06890 -0.00001 -0.00002 0.00000 -0.00002 2.06889 A1 1.91606 0.00000 -0.00014 -0.00003 -0.00017 1.91589 A2 1.87947 0.00000 -0.00007 0.00000 -0.00007 1.87939 A3 1.98002 0.00001 0.00011 0.00008 0.00019 1.98022 A4 1.90846 0.00000 0.00006 -0.00001 0.00006 1.90852 A5 1.93706 -0.00001 0.00001 -0.00008 -0.00008 1.93699 A6 1.83946 0.00000 0.00004 0.00004 0.00008 1.83954 A7 1.90061 -0.00001 -0.00013 0.00000 -0.00013 1.90048 A8 1.88578 0.00000 0.00002 -0.00004 -0.00002 1.88576 A9 1.92615 0.00001 0.00004 0.00009 0.00013 1.92628 A10 1.87620 0.00000 0.00001 -0.00003 -0.00002 1.87618 A11 2.00655 0.00000 0.00011 -0.00007 0.00004 2.00659 A12 1.86422 0.00000 -0.00006 0.00005 -0.00001 1.86421 A13 1.95206 0.00001 0.00003 0.00003 0.00006 1.95213 A14 1.90781 -0.00001 0.00001 0.00000 0.00001 1.90782 A15 1.91517 0.00000 -0.00004 -0.00002 -0.00006 1.91511 A16 1.92290 0.00001 0.00007 0.00002 0.00009 1.92299 A17 1.91871 -0.00001 -0.00006 -0.00002 -0.00007 1.91863 A18 1.84410 0.00000 -0.00003 -0.00001 -0.00004 1.84406 A19 2.12956 -0.00002 -0.00003 -0.00004 -0.00007 2.12948 A20 2.10485 0.00000 -0.00001 0.00001 0.00000 2.10485 A21 2.04877 0.00001 0.00004 0.00003 0.00007 2.04884 A22 2.17587 0.00001 -0.00002 0.00002 0.00000 2.17586 A23 2.07715 0.00001 0.00008 0.00001 0.00009 2.07724 A24 2.03016 -0.00002 -0.00006 -0.00003 -0.00008 2.03008 A25 1.94267 0.00000 -0.00003 0.00003 -0.00001 1.94267 A26 1.99460 0.00002 0.00005 0.00005 0.00010 1.99470 A27 1.88282 -0.00001 -0.00008 -0.00005 -0.00013 1.88269 A28 1.96129 -0.00002 0.00002 -0.00002 0.00000 1.96129 A29 1.87604 0.00001 0.00007 0.00003 0.00010 1.87615 A30 1.79490 -0.00001 -0.00003 -0.00006 -0.00008 1.79481 A31 2.05647 0.00004 0.00006 0.00002 0.00008 2.05655 A32 1.90223 -0.00001 -0.00008 -0.00006 -0.00014 1.90209 A33 1.86247 -0.00001 0.00003 -0.00005 -0.00002 1.86245 A34 1.90518 0.00000 -0.00001 0.00003 0.00002 1.90520 A35 1.98783 0.00001 0.00003 -0.00001 0.00002 1.98784 A36 1.90679 0.00000 -0.00005 0.00004 -0.00002 1.90677 A37 1.89771 0.00000 0.00009 0.00005 0.00014 1.89785 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0.00006 -0.00013 2.91167 D58 0.64926 -0.00001 -0.00024 -0.00002 -0.00026 0.64900 D59 -1.31314 0.00000 -0.00026 0.00004 -0.00022 -1.31336 D60 -1.14920 0.00000 0.00027 -0.00020 0.00006 -1.14913 D61 1.08625 0.00000 0.00028 -0.00014 0.00014 1.08640 D62 3.09839 0.00001 0.00036 -0.00014 0.00022 3.09861 D63 2.02562 -0.00001 0.00012 0.00025 0.00038 2.02600 D64 -2.10372 0.00000 0.00013 0.00017 0.00031 -2.10341 D65 -0.05576 0.00000 0.00024 0.00023 0.00047 -0.05529 D66 -2.46666 0.00000 -0.00025 0.00043 0.00018 -2.46647 D67 -0.35190 0.00000 -0.00030 0.00042 0.00012 -0.35178 D68 1.65087 0.00000 -0.00032 0.00045 0.00013 1.65100 D69 1.73929 0.00001 -0.00025 0.00054 0.00030 1.73959 D70 -2.42914 0.00000 -0.00030 0.00053 0.00023 -2.42891 D71 -0.42636 0.00000 -0.00032 0.00056 0.00024 -0.42612 D72 -0.38627 0.00000 -0.00034 0.00046 0.00012 -0.38616 D73 1.72848 0.00000 -0.00040 0.00045 0.00005 1.72853 D74 -2.55193 0.00000 -0.00041 0.00047 0.00006 -2.55187 D75 3.13469 0.00000 -0.00001 0.00012 0.00011 3.13480 D76 -1.00185 0.00000 -0.00002 0.00012 0.00011 -1.00174 D77 0.99744 0.00000 -0.00008 0.00016 0.00008 0.99752 D78 -1.04877 0.00000 -0.00007 0.00000 -0.00007 -1.04884 D79 1.09787 0.00000 -0.00008 0.00001 -0.00007 1.09780 D80 3.09717 -0.00001 -0.00014 0.00004 -0.00010 3.09707 D81 1.08181 0.00000 -0.00006 0.00008 0.00002 1.08183 D82 -3.05473 0.00000 -0.00007 0.00009 0.00002 -3.05471 D83 -1.05544 0.00000 -0.00012 0.00012 0.00000 -1.05545 D84 -3.08066 0.00000 0.00029 0.00000 0.00030 -3.08036 D85 -0.98365 0.00000 0.00027 -0.00001 0.00026 -0.98340 D86 1.13128 0.00000 0.00020 -0.00002 0.00019 1.13146 D87 1.10564 0.00000 0.00038 0.00001 0.00039 1.10603 D88 -3.08054 0.00000 0.00036 0.00000 0.00036 -3.08018 D89 -0.96561 0.00000 0.00029 0.00000 0.00028 -0.96532 D90 -0.92373 0.00000 0.00033 0.00000 0.00033 -0.92341 D91 1.17327 0.00000 0.00030 -0.00002 0.00029 1.17356 D92 -2.99498 0.00000 0.00024 -0.00002 0.00022 -2.99477 D93 -1.00782 0.00000 -0.00015 0.00006 -0.00008 -1.00791 D94 1.10199 0.00000 -0.00010 0.00006 -0.00004 1.10195 D95 -3.09160 0.00000 -0.00012 0.00006 -0.00006 -3.09166 D96 -3.13239 0.00000 -0.00010 0.00002 -0.00008 -3.13247 D97 -1.02258 0.00000 -0.00006 0.00002 -0.00004 -1.02262 D98 1.06701 0.00000 -0.00008 0.00002 -0.00005 1.06696 D99 1.11927 0.00000 -0.00005 0.00003 -0.00002 1.11925 D100 -3.05410 0.00000 -0.00001 0.00003 0.00003 -3.05407 D101 -0.96451 0.00000 -0.00002 0.00003 0.00001 -0.96450 D102 3.13389 0.00000 -0.00024 -0.00005 -0.00028 3.13361 D103 -0.00158 -0.00001 -0.00031 -0.00008 -0.00038 -0.00196 D104 3.12457 0.00001 0.00161 0.00066 0.00227 3.12684 D105 -1.03622 0.00001 0.00170 0.00068 0.00239 -1.03383 D106 1.00049 0.00001 0.00168 0.00068 0.00236 1.00285 D107 -1.05778 0.00000 -0.00003 0.00006 0.00004 -1.05775 D108 1.04651 0.00000 -0.00003 0.00006 0.00004 1.04655 D109 3.13624 0.00000 -0.00002 0.00005 0.00003 3.13627 D110 3.14098 0.00000 -0.00009 0.00003 -0.00006 3.14092 D111 -1.03791 0.00000 -0.00010 0.00003 -0.00006 -1.03797 D112 1.05182 0.00000 -0.00009 0.00002 -0.00007 1.05175 D113 1.02812 0.00000 -0.00008 0.00003 -0.00004 1.02808 D114 3.13242 0.00000 -0.00008 0.00004 -0.00004 3.13237 D115 -1.06104 0.00000 -0.00007 0.00002 -0.00005 -1.06109 D116 -0.15470 0.00000 0.00005 0.00053 0.00057 -0.15413 D117 2.98630 -0.00001 0.00012 0.00029 0.00041 2.98671 D118 -2.99272 0.00000 -0.00051 -0.00047 -0.00098 -2.99370 D119 0.14829 -0.00001 -0.00044 -0.00071 -0.00115 0.14714 D120 2.47699 0.00000 -0.00013 -0.00126 -0.00139 2.47561 D121 -1.76077 0.00000 -0.00010 -0.00135 -0.00145 -1.76222 D122 0.34752 0.00000 -0.00010 -0.00130 -0.00140 0.34611 D123 -0.66518 0.00000 -0.00006 -0.00149 -0.00155 -0.66674 D124 1.38024 0.00000 -0.00003 -0.00159 -0.00162 1.37862 D125 -2.79466 0.00000 -0.00003 -0.00154 -0.00157 -2.79623 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.007378 0.001800 NO RMS Displacement 0.001376 0.001200 NO Predicted change in Energy=-9.482791D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.100146 0.090996 0.005996 2 6 0 0.004221 0.224504 1.545546 3 6 0 1.427372 0.182259 2.140264 4 6 0 2.362933 1.134740 1.429536 5 6 0 2.079939 1.638505 0.217934 6 6 0 0.838405 1.313706 -0.579159 7 8 0 1.097968 1.227483 -1.973159 8 6 0 2.015164 0.204269 -2.427703 9 6 0 1.249667 -0.793814 -3.327159 10 6 0 1.656803 -2.261611 -3.142320 11 1 0 1.121357 -2.902922 -3.851637 12 1 0 2.729710 -2.417914 -3.300380 13 1 0 1.403267 -2.611004 -2.135196 14 1 0 0.185658 -0.686555 -3.096777 15 1 0 1.368666 -0.497576 -4.378631 16 6 0 3.166111 0.928388 -3.141336 17 6 0 4.263029 0.013207 -3.696053 18 1 0 4.709043 -0.603604 -2.906072 19 1 0 3.883290 -0.660387 -4.471951 20 1 0 5.067466 0.608105 -4.142622 21 1 0 2.730638 1.527029 -3.952595 22 1 0 3.611509 1.640950 -2.436620 23 1 0 2.420443 -0.330248 -1.556096 24 1 0 0.162954 2.182125 -0.509074 25 1 0 2.777871 2.334716 -0.239684 26 6 0 3.648792 1.554942 2.065872 27 8 0 4.454947 2.324841 1.579954 28 8 0 3.825298 0.962994 3.270496 29 6 0 5.049099 1.298947 3.962726 30 6 0 5.044364 0.556921 5.285877 31 1 0 4.189052 0.856381 5.900269 32 1 0 4.993840 -0.525248 5.128261 33 1 0 5.961810 0.781702 5.840623 34 1 0 5.898062 1.013930 3.332876 35 1 0 5.089941 2.384541 4.097602 36 1 0 1.815891 -0.845886 2.081815 37 1 0 1.389176 0.423805 3.208937 38 1 0 -0.422212 1.214275 1.776525 39 7 0 -0.920381 -0.770901 2.086043 40 1 0 -0.660724 -1.703026 1.764667 41 1 0 -0.871680 -0.772086 3.103685 42 1 0 0.670868 -0.816763 -0.214072 43 7 0 -1.186506 -0.096864 -0.638959 44 1 0 -1.802271 0.701849 -0.710375 45 6 0 -1.717776 -1.342892 -0.825349 46 8 0 -1.083849 -2.373530 -0.609479 47 6 0 -3.154410 -1.372048 -1.319601 48 1 0 -3.264883 -2.189774 -2.035432 49 1 0 -3.814470 -1.579079 -0.469520 50 1 0 -3.471644 -0.434027 -1.786596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548302 0.000000 3 C 2.514947 1.542995 0.000000 4 C 2.869856 2.530911 1.512491 0.000000 5 C 2.521762 2.840873 2.498369 1.342327 0.000000 6 C 1.543520 2.529149 3.003717 2.528057 1.510715 7 O 2.490844 3.818839 4.256906 3.631400 2.436000 8 C 3.098873 4.453202 4.605682 3.983091 3.010087 9 C 3.635135 5.131409 5.556709 5.252126 4.378723 10 C 4.227273 5.557687 5.825018 5.738963 5.165390 11 H 4.988762 6.337063 6.746471 6.762767 6.172912 12 H 4.913385 6.155783 6.169084 5.926886 5.408814 13 H 3.685598 4.852350 5.107099 5.259170 4.904430 14 H 3.199860 4.734355 5.451908 5.342767 4.470069 15 H 4.602229 6.122008 6.554511 6.114559 5.118317 16 C 4.472926 5.697357 5.610279 4.645487 3.601213 17 C 5.571428 6.756956 6.490927 5.580310 4.767260 18 H 5.495866 6.529780 6.070623 5.227196 4.658182 19 H 5.910056 7.213909 7.103730 6.353072 5.525577 20 H 6.492511 7.624884 7.273671 6.216172 5.385304 21 H 4.965090 6.273713 6.374154 5.408921 4.222458 22 H 4.549549 5.556662 5.276941 4.094185 3.064698 23 H 2.828666 3.970650 3.861597 3.326183 2.671912 24 H 2.154545 2.842348 3.552071 3.113701 2.121060 25 H 3.502121 3.915760 3.481533 2.097239 1.086846 26 C 4.356502 3.914550 2.612374 1.494967 2.425521 27 O 5.141177 4.921541 3.751109 2.411533 2.822555 28 O 5.029323 4.256930 2.763516 2.357359 3.580604 29 C 6.450348 5.696313 4.205385 3.695876 4.791103 30 C 7.248414 6.285190 4.808106 4.732368 5.970065 31 H 7.214390 6.072536 4.713699 4.837319 6.111383 32 H 7.110949 6.188237 4.706207 4.832990 6.106058 33 H 8.299340 7.365529 5.883291 5.703879 6.886048 34 H 6.748020 6.209276 4.701178 4.016770 4.966993 35 H 6.848331 6.086321 4.700599 4.014617 4.966740 36 H 2.851412 2.171513 1.100657 2.155830 3.117045 37 H 3.468600 2.173635 1.096295 2.149394 3.301324 38 H 2.160876 1.102198 2.149028 2.807803 2.978243 39 N 2.472031 1.462141 2.534442 3.852612 4.277498 40 H 2.624949 2.050741 2.838225 4.160256 4.590147 41 H 3.359320 2.046507 2.669193 4.111141 4.780226 42 H 1.094613 2.150561 2.667066 3.061518 2.863642 43 N 1.451459 2.508619 3.825487 4.288827 3.796766 44 H 2.122621 2.929241 4.338976 4.702716 4.100078 45 C 2.460084 3.323123 4.583983 5.279712 4.939616 46 O 2.802596 3.546521 4.516567 5.324082 5.175963 47 C 3.806553 4.553570 5.948047 6.654534 6.231040 48 H 4.548930 5.416566 6.714182 7.398021 6.949856 49 H 4.282462 4.679295 6.114752 7.009389 6.750518 50 H 4.030722 4.859884 6.308755 6.844474 6.255686 6 7 8 9 10 6 C 0.000000 7 O 1.420578 0.000000 8 C 2.456160 1.447351 0.000000 9 C 3.487446 2.437616 1.546343 0.000000 10 C 4.474646 3.721963 2.592232 1.534390 0.000000 11 H 5.345009 4.537562 3.532862 2.177125 1.095952 12 H 4.990697 4.208683 2.854468 2.197486 1.095693 13 H 4.259538 3.854017 2.895814 2.178657 1.095744 14 H 3.281086 2.399660 2.142037 1.093936 2.155724 15 H 4.242394 2.972441 2.171789 1.098868 2.173317 16 C 3.483021 2.394017 1.535676 2.583267 3.529038 17 C 4.809820 3.802689 2.588071 3.141292 3.503403 18 H 4.906367 4.154886 2.852803 3.490097 3.481518 19 H 5.321860 4.191186 2.901116 2.874773 3.047799 20 H 5.575042 4.565865 3.524284 4.148005 4.568205 21 H 3.873773 2.583313 2.141703 2.823253 4.020381 22 H 3.353707 2.589139 2.147661 3.507055 4.421410 23 H 2.481900 2.085523 1.099845 2.173079 2.613316 24 H 1.102406 1.982205 3.320200 4.240137 5.377021 25 H 2.217934 2.655744 3.147690 4.653559 5.550524 26 C 3.866866 4.788288 4.968428 6.352734 6.757171 27 O 4.331690 5.009802 5.148853 6.639246 7.152973 28 O 4.885117 5.916434 6.026750 7.297212 7.498310 29 C 6.193454 7.131007 7.158258 8.482791 8.641002 30 C 7.256821 8.289589 8.294560 9.508343 9.510741 31 H 7.308829 8.466604 8.631695 9.823877 9.894573 32 H 7.295480 8.287342 8.154587 9.251221 9.085884 33 H 8.230790 9.214709 9.180123 10.427596 10.415762 34 H 6.402657 7.158248 6.994049 8.320552 8.405095 35 H 6.410487 7.357226 7.535744 8.942970 9.262269 36 H 3.563720 4.610540 4.634467 5.438779 5.414903 37 H 3.930005 5.252124 5.675541 6.650008 6.900836 38 H 2.673628 4.046139 4.963511 5.733688 6.371744 39 N 3.813426 4.954229 5.471954 5.832014 6.016633 40 H 4.103849 5.064802 5.326736 5.513887 5.455407 41 H 4.564894 5.801045 6.315330 6.771731 6.901050 42 H 2.168007 2.730520 2.783846 3.166519 3.410908 43 N 2.468511 2.958513 3.679806 3.694197 4.363181 44 H 2.713809 3.206602 4.215401 4.289392 5.163491 45 C 3.694887 3.981546 4.346963 3.919982 4.195258 46 O 4.158328 4.425747 4.422089 3.914918 3.733495 47 C 4.868686 5.026670 5.516988 4.874478 5.221245 48 H 5.588567 5.542201 5.810698 4.898818 5.045132 49 H 5.479915 5.854038 6.403081 5.867557 6.127360 50 H 4.805101 4.865878 5.560890 4.979313 5.610617 11 12 13 14 15 11 H 0.000000 12 H 1.768026 0.000000 13 H 1.763763 1.776059 0.000000 14 H 2.521433 3.084033 2.471986 0.000000 15 H 2.474787 2.588969 3.082332 1.754528 0.000000 16 C 4.400509 3.378384 4.080102 3.390152 2.606738 17 C 4.289302 2.901374 4.183419 4.180162 3.017308 18 H 4.364911 2.713846 3.943610 4.528164 3.652094 19 H 3.611374 2.406704 3.926301 3.945158 2.521616 20 H 5.289967 3.915516 5.274351 5.157712 3.867733 21 H 4.714280 3.998495 4.710432 3.479842 2.476995 22 H 5.371210 4.242408 4.800656 4.193989 3.657191 23 H 3.684533 2.737978 2.563563 2.737685 3.016776 24 H 6.160272 5.961542 5.211212 3.863424 4.858807 25 H 6.574427 5.653112 5.471988 4.900064 5.209474 26 C 7.827987 6.739804 6.328227 6.608370 7.137466 27 O 8.242846 7.020529 6.890403 7.011930 7.279829 28 O 8.542914 7.470426 6.918179 7.517324 8.165626 29 C 9.702944 8.482177 8.109529 8.799538 9.292541 30 C 10.528754 9.377157 8.852438 9.768426 10.393528 31 H 10.892327 9.874342 9.184338 9.967681 10.744467 32 H 10.064195 8.930311 8.366624 9.528688 10.174657 33 H 11.443179 10.209894 9.793082 10.742292 11.276820 34 H 9.475013 8.112712 7.952556 8.767192 9.070139 35 H 10.339116 9.130410 8.797432 9.232698 9.695412 36 H 6.318198 5.681052 4.590107 5.431470 6.485267 37 H 7.809644 7.227973 6.145732 6.514859 7.643333 38 H 7.142136 6.993022 5.767728 5.266093 6.635029 39 N 6.631007 6.711883 5.157924 5.300195 6.863414 40 H 6.013188 6.136840 4.504821 5.038176 6.581158 41 H 7.542490 7.529330 6.000240 6.290549 7.815341 42 H 4.217449 4.040769 2.728814 2.926154 4.234661 43 N 4.849896 5.273251 3.907243 2.876011 4.546935 44 H 5.604417 6.081109 4.824995 3.402123 4.994953 45 C 4.433147 5.202075 3.614515 3.035330 4.781893 46 O 3.956612 4.667564 2.927448 3.262543 4.872426 47 C 5.199707 6.296045 4.792977 3.845037 5.529971 48 H 4.800654 6.130847 4.688178 3.910544 5.461125 49 H 6.128104 7.179394 5.573520 4.868275 6.581466 50 H 5.608520 6.684620 5.350281 3.893097 5.491018 16 17 18 19 20 16 C 0.000000 17 C 1.532480 0.000000 18 H 2.187004 1.097021 0.000000 19 H 2.192963 1.095422 1.771178 0.000000 20 H 2.172626 1.095649 1.767982 1.766297 0.000000 21 H 1.098248 2.169261 3.090129 2.526485 2.518194 22 H 1.096699 2.158749 2.542241 3.084249 2.469215 23 H 2.157121 2.844732 2.671115 3.278891 3.818030 24 H 4.185644 5.627757 5.845752 6.133936 6.303527 25 H 3.247780 4.420586 4.412798 5.301385 4.843177 26 C 5.266931 5.996166 5.523014 6.906939 6.438520 27 O 5.089377 5.763396 5.363281 6.772292 6.005850 28 O 6.445721 7.044608 6.433135 7.911019 7.524842 29 C 7.358713 7.805634 7.135526 8.737384 8.134757 30 C 8.641975 9.032230 8.280537 9.901774 9.428666 31 H 9.099573 9.633578 8.941678 10.486994 10.084291 32 H 8.593014 8.870881 8.039761 9.665177 9.340192 33 H 9.408137 9.717233 8.943890 10.618336 10.024728 34 H 7.027539 7.285645 6.553981 8.232738 7.532440 35 H 7.630447 8.188288 7.624011 9.174139 8.429562 36 H 5.679124 6.333267 5.771312 6.874619 7.171502 37 H 6.613476 7.490427 7.033521 8.148135 8.222481 38 H 6.094518 7.303639 7.180611 7.816339 8.095697 39 N 6.849270 7.804819 7.525930 8.129868 8.749414 40 H 6.755581 7.550382 7.201315 7.786563 8.546903 41 H 7.628608 8.556772 8.203051 8.944969 9.470340 42 H 4.223821 5.071159 4.857897 5.336070 6.065791 43 N 5.124286 6.249429 6.336725 6.380612 7.203110 44 H 5.535857 6.795319 6.994462 6.952031 7.679999 45 C 5.863009 6.771261 6.795585 6.718293 7.800654 46 O 5.947699 6.619105 6.478007 6.521198 7.694929 47 C 6.968480 7.911059 8.058616 7.744223 8.915700 48 H 7.232126 8.017496 8.176640 7.705324 9.038607 49 H 7.883813 8.842617 8.918443 8.724618 9.857192 50 H 6.910231 7.979424 8.258670 7.833098 8.919266 21 22 23 24 25 21 H 0.000000 22 H 1.757012 0.000000 23 H 3.047770 2.465680 0.000000 24 H 4.345110 3.987585 3.536174 0.000000 25 H 3.800039 2.450060 2.993781 2.633182 0.000000 26 C 6.088163 4.503468 4.263969 4.378901 2.584983 27 O 5.849687 4.160765 4.585140 4.775523 2.474624 28 O 7.327309 5.751217 5.190576 5.402240 3.911533 29 C 8.251035 6.567744 6.326255 6.682171 4.887898 30 C 9.573076 7.928755 7.381370 7.749252 6.231321 31 H 9.982769 8.393619 7.754576 7.684188 6.471162 32 H 9.581016 7.989410 7.165265 7.902334 6.473387 33 H 10.339395 8.647252 8.275818 8.712438 7.037006 34 H 7.960775 6.237673 6.148390 7.001195 4.923744 35 H 8.432515 6.740530 6.816201 6.748159 4.915303 36 H 6.548403 5.461213 3.723675 4.314366 4.053516 37 H 7.369135 6.188094 4.933319 4.291726 4.180076 38 H 6.546838 5.848379 4.644631 2.550121 3.944745 39 N 7.421291 6.841749 4.961900 4.077819 5.360124 40 H 7.390648 6.861848 4.733453 4.576324 5.669632 41 H 8.249467 7.524407 5.722486 4.780153 5.843762 42 H 4.869555 4.430286 2.258038 3.055868 3.791033 43 N 5.381563 5.410409 3.729033 2.651736 4.667792 44 H 5.633841 5.759413 4.428518 2.468572 4.885233 45 C 6.148537 6.316707 4.322534 4.007857 5.837692 46 O 6.398523 6.442118 4.165471 4.724256 6.100591 47 C 7.069023 7.490230 5.676289 4.928895 7.078014 48 H 7.310021 7.881634 6.000877 5.761366 7.759549 49 H 8.038542 8.329659 6.450920 5.474314 7.670044 50 H 6.856062 7.409393 5.897507 4.656889 7.008231 26 27 28 29 30 26 C 0.000000 27 O 1.216038 0.000000 28 O 1.353763 2.260313 0.000000 29 C 2.371592 2.661405 1.445591 0.000000 30 C 3.648575 4.148110 2.390142 1.517021 0.000000 31 H 3.934778 4.570799 2.656952 2.165553 1.094857 32 H 3.938854 4.583000 2.651725 2.165459 1.094754 33 H 4.494074 4.775480 3.347104 2.151065 1.095435 34 H 2.637653 2.621794 2.074328 1.094845 2.179878 35 H 2.625466 2.597178 2.074662 1.094703 2.180428 36 H 3.020555 4.155718 2.953426 4.311817 4.759928 37 H 2.773433 3.958090 2.495837 3.837851 4.206162 38 H 4.095466 5.005864 4.509593 5.892528 6.529251 39 N 5.127114 6.223657 5.189489 6.590971 6.897843 40 H 5.410824 6.513673 5.431352 6.815085 7.074907 41 H 5.189102 6.347099 5.009983 6.331094 6.444206 42 H 4.437472 5.235213 5.025950 6.410208 7.159882 43 N 5.781408 6.527957 6.444014 7.874424 8.622926 44 H 6.176520 6.858024 6.898193 8.314786 9.102332 45 C 6.749567 7.572336 7.267650 8.700320 9.310366 46 O 6.707330 7.585946 7.091285 8.485587 8.994318 47 C 8.143234 8.942971 8.673969 10.116064 10.703885 48 H 8.868060 9.646167 9.400186 10.829190 11.410060 49 H 8.482368 9.371456 8.877832 10.319432 10.778034 50 H 8.336552 9.043001 8.987280 10.424056 11.114146 31 32 33 34 35 31 H 0.000000 32 H 1.775550 0.000000 33 H 1.775332 1.775540 0.000000 34 H 3.088211 2.531816 2.519283 0.000000 35 H 2.529127 3.088424 2.523364 1.765344 0.000000 36 H 4.807307 4.413955 5.828063 4.657058 5.021798 37 H 3.907646 4.192625 5.287990 4.549029 4.281340 38 H 6.196540 6.602552 7.580221 6.512160 6.094321 39 N 6.580477 6.655333 7.991996 7.157611 7.080054 40 H 6.868341 6.683938 8.163654 7.270407 7.431080 41 H 6.006979 6.210005 7.523408 7.005126 6.818584 42 H 7.249979 6.878487 8.198078 6.576917 6.954645 43 N 8.518615 8.464102 9.687893 8.197588 8.245373 44 H 8.923029 9.043371 10.158883 8.702897 8.570338 45 C 9.217449 9.008874 10.388702 8.991465 9.190986 46 O 8.978454 8.560146 10.059851 8.704259 9.105577 47 C 10.536549 10.425257 11.790374 10.453980 10.555917 48 H 11.305555 11.058736 12.489747 11.092431 11.328793 49 H 10.514849 10.489615 11.872945 10.747799 10.763708 50 H 10.928829 10.931056 12.191903 10.774830 10.764239 36 37 38 39 40 36 H 0.000000 37 H 1.750601 0.000000 38 H 3.057216 2.440855 0.000000 39 N 2.737303 2.832361 2.069999 0.000000 40 H 2.639867 3.288072 2.927059 1.019589 0.000000 41 H 2.876231 2.559825 2.430845 1.018808 1.644421 42 H 2.565740 3.711059 3.046705 2.797268 2.544407 43 N 4.120441 4.659564 2.852682 2.819713 2.938302 44 H 4.825236 5.061981 2.889951 3.281261 3.634884 45 C 4.602762 5.389790 3.871348 3.072330 2.820503 46 O 4.240902 5.340527 4.359257 3.140220 2.503033 47 C 6.045691 6.661601 4.872368 4.117120 3.980041 48 H 6.676228 7.482945 5.848020 4.949388 4.632420 49 H 6.224777 6.679859 4.935074 3.944591 3.866919 50 H 6.564469 7.022734 4.971093 4.649705 4.703519 41 42 43 44 45 41 H 0.000000 42 H 3.659093 0.000000 43 N 3.816075 2.036817 0.000000 44 H 4.193512 2.944302 1.011043 0.000000 45 C 4.059434 2.521130 1.367324 2.049713 0.000000 46 O 4.049349 2.378845 2.279170 3.159789 1.229097 47 C 5.013609 4.020360 2.441724 2.549605 1.519557 48 H 5.843611 4.548918 3.263443 3.500927 2.138937 49 H 4.698834 4.556823 3.021898 3.051162 2.139748 50 H 5.548778 4.447440 2.579264 2.288071 2.196835 46 47 48 49 50 46 O 0.000000 47 C 2.407169 0.000000 48 H 2.612282 1.092380 0.000000 49 H 2.847285 1.095984 1.768354 0.000000 50 H 3.293758 1.094808 1.785306 1.778585 0.000000 Stoichiometry C16H28N2O4 Framework group C1[X(C16H28N2O4)] Deg. of freedom 144 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.969561 -1.028363 -0.430280 2 6 0 -0.141117 -2.107021 -0.441736 3 6 0 -1.438048 -1.494675 0.127330 4 6 0 -1.767116 -0.169216 -0.522671 5 6 0 -0.850594 0.536072 -1.204139 6 6 0 0.590523 0.121592 -1.387562 7 8 0 1.480219 1.228497 -1.352298 8 6 0 1.549760 2.000889 -0.130251 9 6 0 2.970320 1.871056 0.466682 10 6 0 3.012518 1.765416 1.996850 11 1 0 4.048488 1.739061 2.353480 12 1 0 2.516353 2.611480 2.485253 13 1 0 2.530124 0.841779 2.335736 14 1 0 3.422206 0.973633 0.034101 15 1 0 3.583246 2.718189 0.128749 16 6 0 1.157295 3.440159 -0.494634 17 6 0 1.158749 4.428786 0.676308 18 1 0 0.484838 4.102669 1.478148 19 1 0 2.157558 4.552764 1.108697 20 1 0 0.820236 5.416173 0.343257 21 1 0 1.845662 3.784750 -1.277933 22 1 0 0.159157 3.418332 -0.948497 23 1 0 0.816908 1.606032 0.588550 24 1 0 0.700201 -0.247958 -2.420375 25 1 0 -1.145209 1.473412 -1.668714 26 6 0 -3.145142 0.402836 -0.429249 27 8 0 -3.506786 1.450473 -0.929667 28 8 0 -3.965569 -0.390491 0.298904 29 6 0 -5.322055 0.083837 0.456040 30 6 0 -6.074696 -0.946977 1.275982 31 1 0 -6.088747 -1.917162 0.768778 32 1 0 -5.612757 -1.078665 2.259729 33 1 0 -7.110019 -0.620490 1.422575 34 1 0 -5.296968 1.062549 0.946119 35 1 0 -5.762357 0.224508 -0.536291 36 1 0 -1.333835 -1.368310 1.215732 37 1 0 -2.269790 -2.195366 -0.010878 38 1 0 -0.337609 -2.383659 -1.490404 39 7 0 0.318749 -3.318199 0.236074 40 1 0 0.667080 -3.089597 1.166648 41 1 0 -0.458089 -3.967493 0.349694 42 1 0 1.045692 -0.640385 0.590433 43 7 0 2.286726 -1.551946 -0.742801 44 1 0 2.484030 -1.796588 -1.703754 45 6 0 3.112256 -2.039329 0.232152 46 8 0 2.865291 -1.921926 1.430444 47 6 0 4.364472 -2.742151 -0.264888 48 1 0 5.196073 -2.492397 0.397952 49 1 0 4.205166 -3.825084 -0.209604 50 1 0 4.628677 -2.481041 -1.294754 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3315157 0.1743838 0.1301949 Standard basis: 6-31G(d) (6D, 7F) There are 386 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 386 basis functions, 728 primitive gaussians, 386 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1969.1399943624 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 386 RedAO= T NBF= 386 NBsUse= 386 1.00D-06 NBFU= 386 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) 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) = -1036.97377677 A.U. after 7 cycles Convg = 0.6812D-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 0.000011762 -0.000005420 0.000009941 2 6 -0.000010869 -0.000005155 -0.000000963 3 6 -0.000001215 -0.000002483 -0.000006030 4 6 0.000039923 0.000010324 0.000023294 5 6 -0.000008128 -0.000004409 0.000000763 6 6 -0.000006035 0.000003445 0.000011536 7 8 0.000005874 0.000032692 0.000006799 8 6 0.000013558 -0.000023679 -0.000016274 9 6 -0.000007112 0.000001608 0.000000330 10 6 0.000000374 -0.000001414 -0.000004900 11 1 0.000000930 0.000003581 0.000001697 12 1 0.000001313 0.000003262 -0.000000852 13 1 0.000001080 0.000001356 -0.000003539 14 1 0.000005392 0.000001206 -0.000002030 15 1 0.000002250 -0.000000187 0.000002315 16 6 -0.000003595 0.000004464 0.000004766 17 6 0.000003936 -0.000000582 -0.000001303 18 1 -0.000000734 0.000001907 -0.000001985 19 1 0.000000063 0.000001270 0.000001988 20 1 -0.000001172 0.000001057 0.000001969 21 1 0.000000653 -0.000000898 0.000003085 22 1 -0.000001965 -0.000000584 -0.000000717 23 1 -0.000000961 0.000005198 -0.000001525 24 1 -0.000001900 -0.000003945 -0.000001080 25 1 -0.000003280 0.000000386 -0.000000491 26 6 -0.000030933 -0.000013950 -0.000023200 27 8 0.000005005 0.000002299 0.000002027 28 8 -0.000001446 0.000001198 0.000009156 29 6 -0.000000336 -0.000008396 -0.000001226 30 6 -0.000000524 -0.000004207 0.000004463 31 1 0.000001263 -0.000004175 -0.000000557 32 1 -0.000000889 -0.000000608 -0.000000620 33 1 -0.000002260 -0.000003916 -0.000000690 34 1 -0.000001476 0.000002482 0.000002482 35 1 -0.000000341 -0.000003725 0.000001717 36 1 -0.000002530 0.000000386 0.000003615 37 1 -0.000002079 -0.000001672 -0.000000915 38 1 -0.000001301 0.000001468 -0.000006950 39 7 0.000010940 -0.000000989 0.000005648 40 1 -0.000006635 0.000002860 -0.000007917 41 1 0.000001233 -0.000002759 -0.000006552 42 1 -0.000001935 0.000003341 -0.000003142 43 7 -0.000006349 0.000006443 0.000005427 44 1 0.000003782 0.000001876 -0.000002136 45 6 -0.000008759 -0.000009805 -0.000002218 46 8 0.000002843 0.000003475 0.000000826 47 6 -0.000000375 0.000003586 -0.000004418 48 1 -0.000001551 0.000001999 -0.000000306 49 1 0.000002428 0.000001308 -0.000002413 50 1 0.000002084 -0.000001521 0.000001104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039923 RMS 0.000007428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000032689 RMS 0.000003836 Search for a local minimum. Step number 24 out of a maximum of 277 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -2.00D-07 DEPred=-9.48D-08 R= 2.11D+00 Trust test= 2.11D+00 RLast= 7.23D-03 DXMaxT set to 8.90D-01 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 1 0 Eigenvalues --- 0.00027 0.00164 0.00238 0.00256 0.00297 Eigenvalues --- 0.00304 0.00338 0.00367 0.00473 0.00503 Eigenvalues --- 0.00703 0.00984 0.01270 0.01371 0.01426 Eigenvalues --- 0.01768 0.01780 0.02039 0.02118 0.02493 Eigenvalues --- 0.03148 0.03193 0.03257 0.03455 0.03930 Eigenvalues --- 0.04138 0.04332 0.04485 0.04596 0.04719 Eigenvalues --- 0.04781 0.04894 0.05028 0.05244 0.05287 Eigenvalues --- 0.05314 0.05362 0.05477 0.05497 0.05529 Eigenvalues --- 0.05548 0.05628 0.05638 0.05778 0.05867 Eigenvalues --- 0.06301 0.06324 0.06932 0.07459 0.07791 Eigenvalues --- 0.08055 0.08612 0.08719 0.09277 0.09465 Eigenvalues --- 0.11280 0.12260 0.12503 0.12672 0.13652 Eigenvalues --- 0.15385 0.15552 0.15645 0.15925 0.15932 Eigenvalues --- 0.15981 0.15998 0.16000 0.16005 0.16006 Eigenvalues --- 0.16011 0.16014 0.16052 0.16085 0.16137 Eigenvalues --- 0.16186 0.16593 0.16957 0.18115 0.19636 Eigenvalues --- 0.20146 0.21062 0.21829 0.21971 0.22319 Eigenvalues --- 0.22900 0.24488 0.24812 0.25054 0.25074 Eigenvalues --- 0.25384 0.26569 0.26995 0.27586 0.28078 Eigenvalues --- 0.28147 0.28626 0.28807 0.29043 0.29182 Eigenvalues --- 0.29927 0.30469 0.30768 0.30853 0.31366 Eigenvalues --- 0.31709 0.31732 0.31863 0.31917 0.31960 Eigenvalues --- 0.31975 0.32015 0.32023 0.32068 0.32092 Eigenvalues --- 0.32111 0.32128 0.32136 0.32162 0.32181 Eigenvalues --- 0.32191 0.32208 0.32229 0.32250 0.32275 Eigenvalues --- 0.32424 0.32750 0.33081 0.33805 0.35388 Eigenvalues --- 0.38354 0.39152 0.40216 0.42098 0.44089 Eigenvalues --- 0.44418 0.44644 0.46192 0.47683 0.49484 Eigenvalues --- 0.50729 0.54481 0.99151 1.00756 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-8.69657687D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.05905 0.16289 -0.33937 0.00922 0.10820 Iteration 1 RMS(Cart)= 0.00053952 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92587 -0.00001 0.00002 -0.00003 -0.00002 2.92585 R2 2.91683 0.00000 0.00001 0.00000 0.00000 2.91683 R3 2.06852 0.00000 -0.00001 0.00000 -0.00001 2.06851 R4 2.74286 0.00000 -0.00001 0.00001 0.00000 2.74286 R5 2.91584 0.00000 0.00002 0.00000 0.00002 2.91586 R6 2.08285 0.00000 -0.00001 0.00001 0.00000 2.08285 R7 2.76305 -0.00001 -0.00005 0.00000 -0.00005 2.76299 R8 2.85819 0.00000 0.00002 -0.00001 0.00002 2.85821 R9 2.07994 0.00000 -0.00002 0.00000 -0.00002 2.07992 R10 2.07170 0.00000 0.00000 0.00000 0.00000 2.07170 R11 2.53663 0.00000 0.00000 0.00000 0.00000 2.53664 R12 2.82508 -0.00003 -0.00009 -0.00002 -0.00010 2.82497 R13 2.85484 0.00000 0.00000 -0.00001 -0.00002 2.85482 R14 2.05384 0.00000 -0.00001 0.00000 -0.00001 2.05383 R15 2.68450 0.00001 0.00002 0.00002 0.00004 2.68454 R16 2.08325 0.00000 -0.00001 0.00000 -0.00001 2.08324 R17 2.73510 0.00003 0.00007 0.00002 0.00010 2.73520 R18 2.92216 0.00000 -0.00002 0.00001 -0.00002 2.92215 R19 2.90201 -0.00001 -0.00002 -0.00001 -0.00004 2.90197 R20 2.07841 0.00000 -0.00002 0.00000 -0.00002 2.07838 R21 2.89958 0.00000 0.00002 -0.00001 0.00001 2.89959 R22 2.06724 -0.00001 -0.00001 0.00000 -0.00002 2.06722 R23 2.07656 0.00000 -0.00001 0.00000 -0.00001 2.07655 R24 2.07105 0.00000 -0.00001 0.00000 -0.00001 2.07104 R25 2.07056 0.00000 -0.00001 0.00001 -0.00001 2.07055 R26 2.07066 0.00000 -0.00001 0.00000 -0.00001 2.07065 R27 2.89597 0.00000 0.00000 0.00001 0.00000 2.89597 R28 2.07539 0.00000 -0.00001 0.00000 -0.00001 2.07538 R29 2.07246 0.00000 -0.00001 0.00000 -0.00002 2.07244 R30 2.07307 0.00000 -0.00001 0.00000 -0.00001 2.07306 R31 2.07005 0.00000 -0.00001 0.00000 -0.00001 2.07004 R32 2.07048 0.00000 -0.00001 0.00000 -0.00001 2.07047 R33 2.29798 0.00001 0.00002 -0.00001 0.00002 2.29800 R34 2.55824 0.00001 0.00000 0.00001 0.00001 2.55825 R35 2.73177 0.00000 0.00000 0.00000 0.00000 2.73177 R36 2.86675 0.00000 0.00000 0.00000 0.00000 2.86675 R37 2.06896 0.00000 -0.00002 0.00000 -0.00002 2.06894 R38 2.06869 0.00000 -0.00001 0.00001 0.00000 2.06868 R39 2.06898 0.00000 -0.00001 0.00000 -0.00001 2.06897 R40 2.06878 0.00000 -0.00001 0.00000 -0.00001 2.06877 R41 2.07007 0.00000 -0.00001 0.00000 -0.00001 2.07006 R42 1.92674 0.00000 -0.00001 0.00000 -0.00001 1.92673 R43 1.92527 -0.00001 -0.00001 -0.00001 -0.00002 1.92525 R44 1.91059 0.00000 0.00000 -0.00001 -0.00001 1.91059 R45 2.58387 0.00001 0.00003 -0.00003 0.00000 2.58387 R46 2.32266 0.00000 0.00000 0.00001 0.00001 2.32266 R47 2.87155 0.00000 0.00000 0.00000 0.00000 2.87154 R48 2.06430 0.00000 -0.00001 0.00000 -0.00001 2.06429 R49 2.07111 0.00000 -0.00001 0.00000 -0.00001 2.07110 R50 2.06889 0.00000 -0.00001 0.00000 -0.00001 2.06888 A1 1.91589 0.00000 -0.00007 0.00002 -0.00006 1.91584 A2 1.87939 0.00000 -0.00001 0.00001 0.00000 1.87940 A3 1.98022 -0.00001 0.00003 -0.00003 -0.00001 1.98021 A4 1.90852 0.00000 0.00004 0.00000 0.00004 1.90855 A5 1.93699 0.00001 -0.00001 0.00000 0.00000 1.93698 A6 1.83954 0.00000 0.00003 0.00000 0.00003 1.83957 A7 1.90048 0.00000 -0.00004 0.00001 -0.00003 1.90046 A8 1.88576 0.00000 -0.00002 -0.00002 -0.00003 1.88572 A9 1.92628 0.00000 0.00001 -0.00002 -0.00001 1.92628 A10 1.87618 0.00000 0.00000 0.00000 0.00001 1.87618 A11 2.00659 0.00000 0.00004 -0.00003 0.00001 2.00660 A12 1.86421 0.00000 0.00000 0.00005 0.00005 1.86426 A13 1.95213 0.00000 0.00003 0.00000 0.00003 1.95216 A14 1.90782 0.00000 0.00001 0.00000 0.00001 1.90783 A15 1.91511 0.00000 -0.00004 -0.00001 -0.00005 1.91507 A16 1.92299 0.00000 0.00005 0.00000 0.00006 1.92305 A17 1.91863 0.00000 -0.00004 0.00001 -0.00003 1.91860 A18 1.84406 0.00000 -0.00002 -0.00001 -0.00003 1.84404 A19 2.12948 -0.00001 -0.00005 -0.00001 -0.00006 2.12943 A20 2.10485 0.00001 0.00001 0.00001 0.00002 2.10487 A21 2.04884 0.00000 0.00004 -0.00001 0.00003 2.04888 A22 2.17586 0.00001 0.00001 0.00001 0.00002 2.17588 A23 2.07724 0.00000 0.00005 -0.00001 0.00004 2.07728 A24 2.03008 -0.00001 -0.00006 0.00000 -0.00006 2.03002 A25 1.94267 0.00000 0.00000 0.00000 -0.00001 1.94266 A26 1.99470 0.00000 0.00003 0.00001 0.00004 1.99474 A27 1.88269 0.00000 -0.00004 0.00000 -0.00004 1.88266 A28 1.96129 0.00000 -0.00005 0.00001 -0.00004 1.96125 A29 1.87615 0.00000 0.00007 0.00000 0.00007 1.87621 A30 1.79481 0.00000 -0.00001 -0.00002 -0.00002 1.79479 A31 2.05655 0.00001 0.00001 0.00001 0.00002 2.05657 A32 1.90209 0.00001 -0.00001 0.00002 0.00001 1.90210 A33 1.86245 0.00000 -0.00002 -0.00001 -0.00003 1.86242 A34 1.90520 0.00000 -0.00003 0.00001 -0.00002 1.90518 A35 1.98784 0.00000 0.00003 -0.00002 0.00001 1.98785 A36 1.90677 0.00000 -0.00002 0.00001 -0.00001 1.90676 A37 1.89785 0.00000 0.00005 -0.00001 0.00004 1.89790 A38 1.99985 0.00000 -0.00004 0.00000 -0.00004 1.99981 A39 1.87100 0.00000 -0.00001 0.00002 0.00001 1.87100 A40 1.90601 0.00000 0.00000 -0.00001 0.00000 1.90600 A41 1.90340 0.00000 0.00001 0.00002 0.00003 1.90343 A42 1.92242 0.00000 0.00004 -0.00004 0.00000 1.92241 A43 1.85502 0.00000 0.00000 0.00001 0.00001 1.85503 A44 1.93068 0.00000 0.00003 -0.00001 0.00002 1.93070 A45 1.95941 0.00000 0.00000 -0.00001 -0.00002 1.95939 A46 1.93302 0.00000 -0.00005 0.00003 -0.00002 1.93300 A47 1.87713 0.00000 -0.00002 0.00002 0.00000 1.87713 A48 1.87050 0.00000 0.00004 -0.00002 0.00002 1.87052 A49 1.88986 0.00000 -0.00001 0.00000 -0.00001 1.88985 A50 2.00763 0.00000 0.00008 -0.00005 0.00003 2.00767 A51 1.87876 0.00000 -0.00006 0.00002 -0.00003 1.87872 A52 1.88824 0.00000 0.00000 0.00000 0.00001 1.88825 A53 1.91979 0.00000 -0.00002 0.00000 -0.00002 1.91978 A54 1.90701 0.00000 -0.00001 0.00001 0.00001 1.90702 A55 1.85619 0.00000 -0.00001 0.00001 0.00000 1.85619 A56 1.94564 0.00000 0.00003 -0.00001 0.00001 1.94565 A57 1.95571 0.00000 0.00002 -0.00001 0.00001 1.95572 A58 1.92710 0.00000 -0.00004 0.00002 -0.00003 1.92708 A59 1.88101 0.00000 -0.00001 0.00000 -0.00001 1.88100 A60 1.87579 0.00000 0.00000 0.00000 0.00000 1.87579 A61 1.87518 0.00000 0.00001 0.00001 0.00001 1.87519 A62 2.18717 0.00000 0.00002 0.00001 0.00002 2.18719 A63 1.94765 0.00000 0.00000 -0.00001 -0.00001 1.94764 A64 2.14835 0.00000 -0.00002 0.00001 -0.00001 2.14834 A65 2.02068 0.00000 -0.00001 0.00000 -0.00001 2.02067 A66 1.87690 0.00000 0.00001 0.00000 0.00001 1.87691 A67 1.89702 0.00000 0.00001 0.00001 0.00002 1.89704 A68 1.89763 0.00000 0.00000 -0.00001 -0.00001 1.89762 A69 1.95719 0.00000 0.00001 0.00001 0.00002 1.95721 A70 1.95813 0.00000 -0.00001 0.00000 -0.00001 1.95812 A71 1.87560 0.00000 -0.00002 -0.00001 -0.00003 1.87558 A72 1.93703 0.00000 0.00000 0.00001 0.00001 1.93704 A73 1.93701 0.00000 -0.00001 -0.00001 -0.00002 1.93699 A74 1.91635 0.00000 0.00000 0.00000 -0.00001 1.91634 A75 1.89137 0.00000 0.00000 0.00000 0.00000 1.89137 A76 1.89017 0.00000 0.00000 0.00000 0.00001 1.89017 A77 1.89062 0.00000 0.00001 0.00000 0.00000 1.89063 A78 1.92285 0.00000 0.00005 0.00000 0.00005 1.92290 A79 1.91750 0.00000 0.00002 0.00002 0.00004 1.91754 A80 1.87717 0.00000 0.00006 0.00003 0.00008 1.87725 A81 2.05898 0.00000 -0.00002 0.00006 0.00004 2.05902 A82 2.12110 0.00000 -0.00002 0.00004 0.00002 2.12112 A83 2.06421 0.00000 0.00000 0.00008 0.00009 2.06430 A84 2.14100 -0.00001 -0.00002 -0.00003 -0.00004 2.14096 A85 2.01437 0.00000 -0.00002 0.00001 0.00000 2.01436 A86 2.12782 0.00001 0.00003 0.00001 0.00005 2.12786 A87 1.89982 0.00000 -0.00001 0.00001 0.00001 1.89982 A88 1.89730 0.00000 0.00004 0.00000 0.00004 1.89734 A89 1.97823 0.00000 -0.00004 -0.00001 -0.00005 1.97818 A90 1.88174 0.00000 0.00001 0.00001 0.00002 1.88176 A91 1.90980 0.00000 0.00002 -0.00001 0.00001 1.90981 A92 1.89461 0.00000 -0.00002 0.00000 -0.00002 1.89459 D1 -1.12630 0.00000 -0.00011 0.00002 -0.00009 -1.12638 D2 0.90645 0.00000 -0.00014 0.00002 -0.00011 0.90634 D3 2.93890 0.00000 -0.00014 0.00006 -0.00008 2.93882 D4 0.94989 0.00000 -0.00011 0.00004 -0.00007 0.94982 D5 2.98263 0.00000 -0.00014 0.00004 -0.00010 2.98254 D6 -1.26810 0.00000 -0.00014 0.00008 -0.00006 -1.26816 D7 2.97865 0.00000 -0.00007 0.00003 -0.00003 2.97862 D8 -1.27179 0.00000 -0.00009 0.00003 -0.00006 -1.27185 D9 0.76066 0.00000 -0.00010 0.00007 -0.00003 0.76064 D10 0.79303 0.00000 0.00012 -0.00002 0.00010 0.79313 D11 3.03799 0.00000 0.00008 -0.00001 0.00007 3.03806 D12 -1.26116 0.00000 0.00006 -0.00002 0.00004 -1.26112 D13 -1.26515 0.00000 0.00015 -0.00004 0.00010 -1.26504 D14 0.97982 0.00000 0.00011 -0.00003 0.00008 0.97989 D15 2.96385 0.00000 0.00009 -0.00004 0.00005 2.96389 D16 2.99602 0.00000 0.00010 -0.00005 0.00005 2.99606 D17 -1.04221 0.00000 0.00005 -0.00003 0.00002 -1.04219 D18 0.94182 0.00000 0.00004 -0.00005 -0.00001 0.94181 D19 1.29282 0.00000 0.00013 0.00075 0.00087 1.29369 D20 -1.54762 0.00000 0.00025 0.00006 0.00031 -1.54731 D21 -0.87401 0.00000 0.00021 0.00075 0.00095 -0.87305 D22 2.56874 0.00000 0.00033 0.00006 0.00039 2.56913 D23 -2.93828 0.00000 0.00015 0.00074 0.00089 -2.93739 D24 0.50447 0.00000 0.00027 0.00006 0.00033 0.50480 D25 0.86181 0.00000 0.00000 -0.00001 -0.00001 0.86180 D26 -1.27267 0.00000 -0.00009 -0.00002 -0.00011 -1.27278 D27 2.99584 0.00000 -0.00005 -0.00001 -0.00006 2.99578 D28 -1.17706 0.00000 0.00004 0.00000 0.00004 -1.17702 D29 2.97165 0.00000 -0.00005 -0.00001 -0.00006 2.97159 D30 0.95697 0.00000 -0.00001 0.00000 -0.00001 0.95696 D31 3.03318 0.00000 0.00002 -0.00005 -0.00003 3.03315 D32 0.89871 0.00000 -0.00008 -0.00005 -0.00013 0.89857 D33 -1.11597 0.00000 -0.00004 -0.00004 -0.00008 -1.11605 D34 0.92721 0.00000 -0.00002 -0.00055 -0.00057 0.92664 D35 2.99225 0.00000 0.00009 -0.00050 -0.00041 2.99184 D36 -1.23053 0.00000 -0.00001 -0.00053 -0.00054 -1.23107 D37 0.83451 0.00000 0.00011 -0.00048 -0.00038 0.83413 D38 2.97304 -0.00001 -0.00004 -0.00055 -0.00058 2.97245 D39 -1.24511 0.00000 0.00008 -0.00050 -0.00043 -1.24554 D40 -0.30849 0.00000 0.00016 0.00000 0.00015 -0.30834 D41 2.82916 0.00000 0.00018 -0.00003 0.00015 2.82932 D42 1.81728 0.00000 0.00023 0.00000 0.00023 1.81751 D43 -1.32825 0.00000 0.00025 -0.00002 0.00023 -1.32802 D44 -2.44051 0.00000 0.00021 0.00000 0.00021 -2.44030 D45 0.69714 0.00000 0.00024 -0.00002 0.00021 0.69736 D46 -0.01673 0.00000 -0.00018 0.00001 -0.00017 -0.01689 D47 3.12042 0.00000 -0.00007 -0.00002 -0.00009 3.12033 D48 3.12869 0.00000 -0.00021 0.00004 -0.00017 3.12852 D49 -0.01735 0.00000 -0.00010 0.00000 -0.00009 -0.01744 D50 -3.12684 0.00000 0.00008 0.00005 0.00013 -3.12671 D51 0.02093 0.00000 0.00001 0.00011 0.00013 0.02106 D52 0.01099 0.00000 0.00011 0.00003 0.00014 0.01112 D53 -3.12442 0.00000 0.00004 0.00009 0.00013 -3.12429 D54 -0.23425 0.00000 0.00002 0.00000 0.00003 -0.23422 D55 -2.49693 0.00000 0.00002 -0.00001 0.00001 -2.49692 D56 1.82390 0.00000 0.00002 0.00000 0.00002 1.82392 D57 2.91167 0.00000 -0.00009 0.00004 -0.00005 2.91163 D58 0.64900 0.00000 -0.00009 0.00002 -0.00006 0.64894 D59 -1.31336 0.00000 -0.00009 0.00004 -0.00005 -1.31341 D60 -1.14913 0.00000 0.00029 0.00004 0.00032 -1.14881 D61 1.08640 0.00000 0.00027 0.00005 0.00032 1.08671 D62 3.09861 0.00000 0.00032 0.00004 0.00036 3.09897 D63 2.02600 0.00000 -0.00011 -0.00020 -0.00031 2.02569 D64 -2.10341 -0.00001 -0.00009 -0.00022 -0.00031 -2.10373 D65 -0.05529 -0.00001 -0.00006 -0.00023 -0.00029 -0.05558 D66 -2.46647 0.00000 -0.00017 -0.00009 -0.00026 -2.46674 D67 -0.35178 0.00000 -0.00019 -0.00006 -0.00025 -0.35203 D68 1.65100 0.00000 -0.00019 -0.00004 -0.00023 1.65077 D69 1.73959 0.00000 -0.00015 -0.00008 -0.00024 1.73935 D70 -2.42891 0.00000 -0.00018 -0.00005 -0.00022 -2.42913 D71 -0.42612 0.00000 -0.00017 -0.00003 -0.00020 -0.42632 D72 -0.38616 0.00000 -0.00022 -0.00007 -0.00029 -0.38645 D73 1.72853 0.00000 -0.00025 -0.00003 -0.00028 1.72826 D74 -2.55187 0.00000 -0.00024 -0.00001 -0.00026 -2.55213 D75 3.13480 0.00000 0.00005 0.00000 0.00005 3.13485 D76 -1.00174 0.00000 0.00004 -0.00001 0.00003 -1.00172 D77 0.99752 0.00000 0.00000 0.00001 0.00001 0.99754 D78 -1.04884 0.00000 0.00004 0.00000 0.00005 -1.04880 D79 1.09780 0.00000 0.00003 -0.00001 0.00002 1.09782 D80 3.09707 0.00000 -0.00001 0.00002 0.00001 3.09708 D81 1.08183 0.00000 0.00007 0.00000 0.00007 1.08190 D82 -3.05471 0.00000 0.00006 -0.00001 0.00005 -3.05467 D83 -1.05545 0.00000 0.00002 0.00001 0.00003 -1.05541 D84 -3.08036 0.00000 0.00009 -0.00005 0.00003 -3.08033 D85 -0.98340 0.00000 0.00009 -0.00005 0.00004 -0.98336 D86 1.13146 0.00000 0.00004 -0.00004 0.00000 1.13147 D87 1.10603 0.00000 0.00012 -0.00009 0.00003 1.10606 D88 -3.08018 0.00000 0.00012 -0.00009 0.00003 -3.08015 D89 -0.96532 0.00000 0.00007 -0.00008 0.00000 -0.96533 D90 -0.92341 0.00000 0.00009 -0.00009 0.00000 -0.92341 D91 1.17356 0.00000 0.00009 -0.00009 0.00000 1.17356 D92 -2.99477 0.00000 0.00004 -0.00008 -0.00003 -2.99480 D93 -1.00791 0.00000 -0.00007 -0.00001 -0.00008 -1.00799 D94 1.10195 0.00000 -0.00005 -0.00003 -0.00008 1.10187 D95 -3.09166 0.00000 -0.00006 -0.00002 -0.00008 -3.09174 D96 -3.13247 0.00000 -0.00004 -0.00001 -0.00005 -3.13252 D97 -1.02262 0.00000 -0.00001 -0.00003 -0.00005 -1.02266 D98 1.06696 0.00000 -0.00002 -0.00002 -0.00004 1.06691 D99 1.11925 0.00000 -0.00001 -0.00003 -0.00005 1.11921 D100 -3.05407 0.00000 0.00001 -0.00005 -0.00004 -3.05412 D101 -0.96450 0.00000 0.00000 -0.00004 -0.00004 -0.96454 D102 3.13361 0.00000 -0.00004 -0.00003 -0.00008 3.13353 D103 -0.00196 0.00000 -0.00011 0.00003 -0.00008 -0.00204 D104 3.12684 0.00000 0.00033 0.00040 0.00074 3.12758 D105 -1.03383 0.00000 0.00036 0.00042 0.00078 -1.03305 D106 1.00285 0.00000 0.00034 0.00041 0.00075 1.00360 D107 -1.05775 0.00000 -0.00008 0.00006 -0.00002 -1.05777 D108 1.04655 0.00000 -0.00009 0.00006 -0.00002 1.04653 D109 3.13627 0.00000 -0.00008 0.00006 -0.00003 3.13624 D110 3.14092 0.00000 -0.00011 0.00005 -0.00006 3.14086 D111 -1.03797 0.00000 -0.00011 0.00005 -0.00006 -1.03803 D112 1.05175 0.00000 -0.00011 0.00004 -0.00007 1.05168 D113 1.02808 0.00000 -0.00008 0.00005 -0.00003 1.02804 D114 3.13237 0.00000 -0.00009 0.00005 -0.00003 3.13234 D115 -1.06109 0.00000 -0.00009 0.00004 -0.00004 -1.06113 D116 -0.15413 0.00000 -0.00015 0.00037 0.00022 -0.15390 D117 2.98671 0.00000 -0.00014 0.00036 0.00022 2.98693 D118 -2.99370 0.00000 -0.00003 -0.00031 -0.00034 -2.99403 D119 0.14714 0.00000 -0.00002 -0.00032 -0.00034 0.14680 D120 2.47561 0.00000 0.00032 0.00033 0.00066 2.47626 D121 -1.76222 0.00000 0.00035 0.00035 0.00070 -1.76152 D122 0.34611 0.00000 0.00033 0.00034 0.00067 0.34679 D123 -0.66674 0.00000 0.00033 0.00032 0.00066 -0.66608 D124 1.37862 0.00000 0.00036 0.00034 0.00070 1.37932 D125 -2.79623 0.00000 0.00034 0.00033 0.00067 -2.79556 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002821 0.001800 NO RMS Displacement 0.000540 0.001200 YES Predicted change in Energy=-2.886237D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.100198 0.091080 0.006028 2 6 0 0.004047 0.224752 1.545541 3 6 0 1.427143 0.182662 2.140430 4 6 0 2.362771 1.135106 1.429721 5 6 0 2.079779 1.638824 0.218097 6 6 0 0.838358 1.313867 -0.579093 7 8 0 1.098107 1.227684 -1.973080 8 6 0 2.015213 0.204305 -2.427600 9 6 0 1.249570 -0.793823 -3.326867 10 6 0 1.656911 -2.261578 -3.142102 11 1 0 1.121397 -2.902970 -3.851282 12 1 0 2.729800 -2.417744 -3.300394 13 1 0 1.403656 -2.610958 -2.134909 14 1 0 0.185616 -0.686644 -3.096234 15 1 0 1.368310 -0.497585 -4.378361 16 6 0 3.166121 0.928274 -3.141409 17 6 0 4.262927 0.013009 -3.696209 18 1 0 4.709067 -0.603726 -2.906249 19 1 0 3.883053 -0.660663 -4.471969 20 1 0 5.067284 0.607863 -4.142966 21 1 0 2.730570 1.526859 -3.952660 22 1 0 3.611633 1.640873 -2.436816 23 1 0 2.420490 -0.330135 -1.555961 24 1 0 0.162749 2.182166 -0.509117 25 1 0 2.777647 2.335077 -0.239545 26 6 0 3.648579 1.555276 2.066052 27 8 0 4.454725 2.325249 1.580209 28 8 0 3.825107 0.963222 3.270624 29 6 0 5.048951 1.299074 3.962825 30 6 0 5.044748 0.556124 5.285458 31 1 0 4.189496 0.854888 5.900262 32 1 0 4.994513 -0.525941 5.127082 33 1 0 5.962256 0.780791 5.840135 34 1 0 5.897873 1.014812 3.332595 35 1 0 5.089463 2.384584 4.098456 36 1 0 1.815697 -0.845476 2.082248 37 1 0 1.388769 0.424389 3.209054 38 1 0 -0.422460 1.214538 1.776313 39 7 0 -0.920540 -0.770645 2.086001 40 1 0 -0.661128 -1.702738 1.764354 41 1 0 -0.871731 -0.772020 3.103629 42 1 0 0.671071 -0.816620 -0.213862 43 7 0 -1.186350 -0.096981 -0.639074 44 1 0 -1.801890 0.701820 -0.711367 45 6 0 -1.717658 -1.343048 -0.825084 46 8 0 -1.083858 -2.373617 -0.608483 47 6 0 -3.154109 -1.372302 -1.319859 48 1 0 -3.264560 -2.190763 -2.034843 49 1 0 -3.814596 -1.578159 -0.469831 50 1 0 -3.470822 -0.434680 -1.787991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548294 0.000000 3 C 2.514924 1.543006 0.000000 4 C 2.869866 2.530956 1.512501 0.000000 5 C 2.521751 2.840840 2.498341 1.342330 0.000000 6 C 1.543520 2.529094 3.003681 2.528067 1.510706 7 O 2.490895 3.818839 4.256912 3.631391 2.435974 8 C 3.098814 4.453208 4.605778 3.983229 3.010270 9 C 3.634872 5.131197 5.556653 5.252154 4.378788 10 C 4.227183 5.557679 5.825139 5.739100 5.165548 11 H 4.988589 6.336940 6.746497 6.762844 6.173025 12 H 4.913393 6.155940 6.169408 5.927179 5.409071 13 H 3.685597 4.852408 5.107190 5.259229 4.904532 14 H 3.199403 4.733887 5.451580 5.342569 4.469949 15 H 4.601902 6.121732 6.554452 6.114610 5.118384 16 C 4.472934 5.697469 5.610508 4.645791 3.601568 17 C 5.571442 6.757132 6.491287 5.580757 4.767724 18 H 5.495980 6.530086 6.071112 5.227741 4.658725 19 H 5.909954 7.213949 7.103978 6.353423 5.525952 20 H 6.492547 7.625107 7.274097 6.216689 5.385809 21 H 4.965031 6.273725 6.374287 5.409137 4.222709 22 H 4.549673 5.556909 5.277268 4.094577 3.065150 23 H 2.828602 3.970694 3.861736 3.326343 2.672109 24 H 2.154514 2.842231 3.552015 3.113764 2.121100 25 H 3.502079 3.915719 3.481527 2.097260 1.086841 26 C 4.356441 3.914567 2.612351 1.494911 2.425500 27 O 5.141154 4.921567 3.751104 2.411505 2.822569 28 O 5.029231 4.256964 2.763483 2.357306 3.580576 29 C 6.450244 5.696357 4.205353 3.695817 4.791075 30 C 7.248257 6.285336 4.808091 4.732328 5.970044 31 H 7.214414 6.072780 4.713685 4.837477 6.111667 32 H 7.110572 6.188354 4.706202 4.832766 6.105737 33 H 8.299171 7.365662 5.883267 5.703822 6.886012 34 H 6.747768 6.209263 4.701187 4.016509 4.966622 35 H 6.848423 6.086354 4.700523 4.014747 4.967046 36 H 2.851450 2.171524 1.100649 2.155874 3.117138 37 H 3.468557 2.173611 1.096295 2.149379 3.301239 38 H 2.160842 1.102197 2.149041 2.807837 2.978130 39 N 2.471996 1.462113 2.534437 3.852626 4.277444 40 H 2.624712 2.050745 2.838493 4.160446 4.590155 41 H 3.359274 2.046505 2.669081 4.111095 4.780155 42 H 1.094609 2.150553 2.667003 3.061447 2.863609 43 N 1.451458 2.508605 3.825466 4.288848 3.796757 44 H 2.122640 2.929614 4.339232 4.702808 4.099907 45 C 2.460096 3.322970 4.583867 5.279706 4.939668 46 O 2.802560 3.546107 4.516216 5.323971 5.176052 47 C 3.806570 4.553575 5.948057 6.654567 6.231033 48 H 4.549017 5.416424 6.714024 7.398072 6.950067 49 H 4.282337 4.679128 6.114718 7.009277 6.750250 50 H 4.030770 4.860247 6.309015 6.844612 6.255636 6 7 8 9 10 6 C 0.000000 7 O 1.420597 0.000000 8 C 2.456236 1.447403 0.000000 9 C 3.487365 2.437657 1.546335 0.000000 10 C 4.474690 3.722072 2.592195 1.534396 0.000000 11 H 5.345002 4.537674 3.532837 2.177140 1.095945 12 H 4.990787 4.208721 2.854391 2.197477 1.095689 13 H 4.259622 3.854183 2.895752 2.178644 1.095739 14 H 3.280871 2.399743 2.142029 1.093927 2.155743 15 H 4.242246 2.972363 2.171774 1.098861 2.173315 16 C 3.483191 2.394018 1.535657 2.583250 3.528862 17 C 4.810022 3.802722 2.588084 3.141291 3.503155 18 H 4.906649 4.154985 2.852870 3.490155 3.481345 19 H 5.321975 4.191208 2.901110 2.874756 3.047488 20 H 5.575253 4.565846 3.524270 4.147973 4.567939 21 H 3.873859 2.583250 2.141656 2.823215 4.020200 22 H 3.353971 2.589129 2.147642 3.507032 4.421254 23 H 2.481966 2.085542 1.099833 2.173056 2.613306 24 H 1.102401 1.982200 3.320261 4.239977 5.376987 25 H 2.217882 2.655620 3.147869 4.653664 5.550686 26 C 3.866834 4.788194 4.968492 6.352723 6.757217 27 O 4.331695 5.009730 5.148995 6.639354 7.153109 28 O 4.885073 5.916324 6.026726 7.297087 7.498230 29 C 6.193410 7.130864 7.158185 8.482637 8.640843 30 C 7.256779 8.289350 8.294162 9.507780 9.510029 31 H 7.309092 8.466710 8.631573 9.823509 9.893973 32 H 7.295132 8.286705 8.153694 9.250169 9.084681 33 H 8.230734 9.214444 9.179702 10.427020 10.415017 34 H 6.402298 7.157741 6.993699 8.320236 8.404891 35 H 6.410756 7.357506 7.536182 8.943292 9.262555 36 H 3.563803 4.610706 4.634715 5.438906 5.415200 37 H 3.929909 5.252074 5.675627 6.649939 6.900978 38 H 2.673475 4.046016 4.963437 5.733380 6.371654 39 N 3.813350 4.954229 5.471907 5.831728 6.016577 40 H 4.103671 5.064651 5.326547 5.513386 5.455174 41 H 4.564841 5.801039 6.315232 6.771386 6.900867 42 H 2.168030 2.730638 2.783818 3.166383 3.410919 43 N 2.468508 2.958556 3.679620 3.693714 4.362885 44 H 2.713487 3.206000 4.214648 4.288263 5.162703 45 C 3.694987 3.981845 4.347032 3.919823 4.195234 46 O 4.158524 4.426337 4.422568 3.915386 3.734112 47 C 4.868679 5.026725 5.516763 4.873921 5.220852 48 H 5.588880 5.542784 5.810905 4.898789 5.044989 49 H 5.479574 5.853816 6.402867 5.867164 6.127437 50 H 4.804986 4.865472 5.560034 4.977873 5.609351 11 12 13 14 15 11 H 0.000000 12 H 1.768016 0.000000 13 H 1.763768 1.776048 0.000000 14 H 2.521484 3.084033 2.471993 0.000000 15 H 2.474804 2.588953 3.082316 1.754525 0.000000 16 C 4.400369 3.378090 4.079889 3.390193 2.606770 17 C 4.289078 2.900984 4.183096 4.180185 3.017424 18 H 4.364744 2.713580 3.943310 4.528199 3.652265 19 H 3.611085 2.406224 3.925928 3.945169 2.521763 20 H 5.289712 3.915106 5.274019 5.157721 3.867795 21 H 4.714139 3.998168 4.710250 3.479922 2.476964 22 H 5.371079 4.242142 4.800456 4.194015 3.657198 23 H 3.684511 2.738034 2.563452 2.737554 3.016798 24 H 6.160169 5.961556 5.211247 3.863129 4.858548 25 H 6.574568 5.653353 5.472067 4.900010 5.209607 26 C 7.827991 6.740014 6.328132 6.608140 7.137529 27 O 8.242963 7.020800 6.890375 7.011840 7.280035 28 O 8.542776 7.470536 6.917945 7.516969 8.165585 29 C 9.702738 8.482190 8.109185 8.799171 9.292496 30 C 10.527964 9.376552 8.851542 9.767722 10.393070 31 H 10.891618 9.873850 9.183516 9.967162 10.744225 32 H 10.062918 8.929177 8.365290 9.527552 10.173673 33 H 11.442359 10.209244 9.792146 10.741584 11.276358 34 H 9.474800 8.112686 7.952220 8.766680 9.069903 35 H 10.339348 9.130901 8.797469 9.232753 9.695892 36 H 6.318395 5.681588 4.590328 5.431304 6.485419 37 H 7.809683 7.228347 6.145852 6.514494 7.643254 38 H 7.141932 6.993080 5.767736 5.265545 6.634624 39 N 6.630810 6.712017 5.157976 5.299641 6.863044 40 H 6.012763 6.136881 4.504714 5.037334 6.580575 41 H 7.542168 7.529339 6.000113 6.289958 7.814939 42 H 4.217401 4.040871 2.728873 2.925854 4.234498 43 N 4.849490 5.273026 3.907139 2.875348 4.546321 44 H 5.603498 6.080375 4.824572 3.400824 4.993554 45 C 4.432997 5.202116 3.614670 3.035035 4.781609 46 O 3.957159 4.668224 2.928145 3.262873 4.872843 47 C 5.199134 6.295701 4.792890 3.844398 5.529180 48 H 4.800345 6.130701 4.688157 3.910580 5.460990 49 H 6.128080 7.179562 5.573985 4.867698 6.580787 50 H 5.606969 6.683384 5.349493 3.891596 5.489186 16 17 18 19 20 16 C 0.000000 17 C 1.532480 0.000000 18 H 2.187009 1.097014 0.000000 19 H 2.192966 1.095418 1.771163 0.000000 20 H 2.172603 1.095643 1.767975 1.766296 0.000000 21 H 1.098243 2.169245 3.090116 2.526490 2.518135 22 H 1.096690 2.158748 2.542233 3.084247 2.469206 23 H 2.157129 2.844817 2.671276 3.278939 3.818109 24 H 4.185863 5.627988 5.846062 6.134047 6.303789 25 H 3.248202 4.421151 4.413418 5.301866 4.843801 26 C 5.267214 5.996637 5.523559 6.907320 6.439116 27 O 5.089765 5.764011 5.363943 6.772837 6.006611 28 O 6.445901 7.044952 6.433543 7.911264 7.525331 29 C 7.358850 7.805933 7.135849 8.737598 8.135229 30 C 8.641748 9.031974 8.280217 9.901388 9.428593 31 H 9.099698 9.633609 8.941597 10.486848 10.084541 32 H 8.592189 8.869958 8.038778 9.664123 9.339412 33 H 9.407882 9.716947 8.943523 10.617926 10.024629 34 H 7.027281 7.285654 6.554091 8.232735 7.532563 35 H 7.631234 8.189282 7.624998 9.175028 8.430793 36 H 5.679474 6.333759 5.771927 6.875018 7.172051 37 H 6.613718 7.490840 7.034084 8.148429 8.222977 38 H 6.094575 7.303767 7.180880 7.816319 8.095876 39 N 6.849302 7.804895 7.526148 8.129795 8.749534 40 H 6.755484 7.550355 7.201484 7.786349 8.546930 41 H 7.628614 8.556797 8.203187 8.944834 9.470434 42 H 4.223797 5.071139 4.857951 5.335974 6.065781 43 N 5.124142 6.249223 6.336625 6.380256 7.202916 44 H 5.535117 6.794538 6.993892 6.951048 7.679210 45 C 5.863068 6.771236 6.795634 6.718138 7.800631 46 O 5.948152 6.619527 6.478444 6.521575 7.695346 47 C 6.968213 7.910660 8.058343 7.743634 8.915284 48 H 7.232326 8.017469 8.176599 7.705138 9.038590 49 H 7.883523 8.842381 8.918435 8.724259 9.856896 50 H 6.909297 7.978257 8.257703 7.831620 8.918075 21 22 23 24 25 21 H 0.000000 22 H 1.757001 0.000000 23 H 3.047744 2.465684 0.000000 24 H 4.345241 3.987960 3.536232 0.000000 25 H 3.800349 2.450603 2.993972 2.633200 0.000000 26 C 6.088385 4.503833 4.264030 4.378983 2.585031 27 O 5.850023 4.161210 4.585274 4.775648 2.474710 28 O 7.327450 5.751491 5.190533 5.402326 3.911578 29 C 8.251162 6.567961 6.326146 6.682296 4.887948 30 C 9.572908 7.928683 7.380867 7.749518 6.231378 31 H 9.982990 8.393961 7.754284 7.684823 6.471593 32 H 9.580248 7.988742 7.164286 7.902312 6.473068 33 H 10.339209 8.647143 8.275294 8.712700 7.037048 34 H 7.960461 6.237384 6.148093 7.000937 4.923322 35 H 8.433299 6.741430 6.816564 6.748572 4.915811 36 H 6.548670 5.461617 3.723965 4.314398 4.053639 37 H 7.369262 6.188442 4.933470 4.291585 4.180018 38 H 6.546776 5.848600 4.644613 2.549896 3.944613 39 N 7.421223 6.841921 4.961897 4.077652 5.360061 40 H 7.390411 6.861928 4.733382 4.576017 5.669633 41 H 8.249402 7.524569 5.722391 4.780095 5.843699 42 H 4.869501 4.430316 2.257956 3.055861 3.790979 43 N 5.381354 5.410421 3.728852 2.651692 4.667740 44 H 5.632927 5.758926 4.427953 2.468226 4.884906 45 C 6.148564 6.316867 4.322551 4.007855 5.837741 46 O 6.398992 6.442559 4.165812 4.724306 6.100748 47 C 7.068679 7.490132 5.676091 4.928803 7.077956 48 H 7.310289 7.881944 6.000922 5.761666 7.759806 49 H 8.038062 8.329470 6.450856 5.473652 7.669687 50 H 6.854976 7.408783 5.896807 4.656849 7.008038 26 27 28 29 30 26 C 0.000000 27 O 1.216048 0.000000 28 O 1.353767 2.260319 0.000000 29 C 2.371588 2.661390 1.445591 0.000000 30 C 3.648585 4.148108 2.390148 1.517020 0.000000 31 H 3.935011 4.571123 2.656975 2.165555 1.094851 32 H 3.938644 4.582681 2.651708 2.165442 1.094747 33 H 4.494067 4.775455 3.347100 2.151055 1.095429 34 H 2.637339 2.621217 2.074334 1.094835 2.179883 35 H 2.625751 2.597688 2.074650 1.094700 2.180421 36 H 3.020486 4.155720 2.953194 4.311566 4.759392 37 H 2.773464 3.958092 2.495972 3.837992 4.206541 38 H 4.095535 5.005903 4.509761 5.892734 6.529775 39 N 5.127100 6.223653 5.189488 6.590981 6.897935 40 H 5.411031 6.513873 5.431620 6.815362 7.075143 41 H 5.189034 6.347048 5.009913 6.331044 6.444304 42 H 4.437280 5.235081 5.025677 6.409892 7.159330 43 N 5.781366 6.527951 6.443948 7.874352 8.622831 44 H 6.176573 6.857994 6.898383 8.314975 9.102725 45 C 6.749477 7.572328 7.267458 8.700108 9.309979 46 O 6.707108 7.585882 7.090832 8.485096 8.993427 47 C 8.143197 8.942965 8.673906 10.115987 10.703751 48 H 8.868012 9.646259 9.399945 10.828917 11.409504 49 H 8.482222 9.371281 8.877762 10.319368 10.778055 50 H 8.336632 9.043023 8.987452 10.424218 11.114419 31 32 33 34 35 31 H 0.000000 32 H 1.775541 0.000000 33 H 1.775326 1.775533 0.000000 34 H 3.088210 2.531830 2.519259 0.000000 35 H 2.529113 3.088404 2.523363 1.765317 0.000000 36 H 4.806599 4.413388 5.827557 4.657059 5.021547 37 H 3.907942 4.193251 5.288327 4.549273 4.281185 38 H 6.197293 6.603069 7.580724 6.512182 6.094477 39 N 6.580534 6.655517 7.992081 7.157696 7.079943 40 H 6.868460 6.684240 8.163892 7.270829 7.431254 41 H 6.006996 6.210292 7.523501 7.005193 6.818333 42 H 7.249537 6.877670 8.197515 6.576547 6.954566 43 N 8.518727 8.463784 9.687787 8.197345 8.245495 44 H 8.923777 9.043561 10.159252 8.702756 8.570697 45 C 9.217140 9.008284 10.388307 8.991224 9.190940 46 O 8.977487 8.559043 10.058961 8.703914 9.105254 47 C 10.536558 10.424942 11.790226 10.453804 10.555985 48 H 11.305080 11.057897 12.489177 11.092127 11.328762 49 H 10.514908 10.489661 11.872959 10.747743 10.763589 50 H 10.929442 10.931078 12.192155 10.774687 10.764618 36 37 38 39 40 36 H 0.000000 37 H 1.750576 0.000000 38 H 3.057221 2.440826 0.000000 39 N 2.737262 2.832360 2.070010 0.000000 40 H 2.640192 3.288450 2.927047 1.019583 0.000000 41 H 2.875914 2.559759 2.431054 1.018799 1.644459 42 H 2.565760 3.711004 3.046672 2.797268 2.544268 43 N 4.120452 4.659523 2.852666 2.819665 2.937820 44 H 4.825490 5.062310 2.890374 3.281798 3.634892 45 C 4.602690 5.389619 3.871182 3.072044 2.819720 46 O 4.240597 5.340066 4.358848 3.139496 2.501826 47 C 6.045729 6.661598 4.872364 4.117123 3.979511 48 H 6.676019 7.482709 5.847950 4.948991 4.631406 49 H 6.224960 6.679775 4.934663 3.944605 3.866712 50 H 6.564662 7.023111 4.971589 4.650228 4.703351 41 42 43 44 45 41 H 0.000000 42 H 3.658958 0.000000 43 N 3.816084 2.036835 0.000000 44 H 4.194234 2.944267 1.011039 0.000000 45 C 4.059120 2.521258 1.367323 2.049759 0.000000 46 O 4.048443 2.379020 2.279147 3.159821 1.229101 47 C 5.013665 4.020449 2.441718 2.549655 1.519555 48 H 5.843146 4.549002 3.263595 3.501146 2.138935 49 H 4.698929 4.557045 3.021623 3.050840 2.139773 50 H 5.549507 4.447363 2.579314 2.288249 2.196795 46 47 48 49 50 46 O 0.000000 47 C 2.407202 0.000000 48 H 2.612163 1.092373 0.000000 49 H 2.847614 1.095978 1.768357 0.000000 50 H 3.293678 1.094802 1.785304 1.778559 0.000000 Stoichiometry C16H28N2O4 Framework group C1[X(C16H28N2O4)] Deg. of freedom 144 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.969529 -1.028274 -0.430319 2 6 0 -0.141040 -2.107029 -0.442008 3 6 0 -1.438095 -1.494808 0.126939 4 6 0 -1.767207 -0.169308 -0.522980 5 6 0 -0.850660 0.535991 -1.204408 6 6 0 0.590499 0.121618 -1.387680 7 8 0 1.480069 1.228648 -1.352386 8 6 0 1.549718 2.000911 -0.130201 9 6 0 2.970250 1.870818 0.466721 10 6 0 3.012385 1.765359 1.996909 11 1 0 4.048323 1.738836 2.353591 12 1 0 2.516374 2.611588 2.485176 13 1 0 2.529761 0.841877 2.335876 14 1 0 3.421927 0.973253 0.034239 15 1 0 3.583352 2.717781 0.128704 16 6 0 1.157456 3.440250 -0.494447 17 6 0 1.159088 4.428821 0.676544 18 1 0 0.485101 4.102816 1.478356 19 1 0 2.157907 4.552580 1.108962 20 1 0 0.820778 5.416276 0.343509 21 1 0 1.845873 3.784777 -1.277722 22 1 0 0.159321 3.418610 -0.948304 23 1 0 0.816828 1.606040 0.588535 24 1 0 0.700372 -0.247979 -2.420450 25 1 0 -1.145229 1.473318 -1.669026 26 6 0 -3.145182 0.402714 -0.429518 27 8 0 -3.506897 1.450317 -0.929981 28 8 0 -3.965549 -0.390588 0.298737 29 6 0 -5.322006 0.083780 0.456004 30 6 0 -6.074320 -0.946483 1.276937 31 1 0 -6.088522 -1.917024 0.770430 32 1 0 -5.612018 -1.077452 2.260601 33 1 0 -7.109593 -0.619920 1.423670 34 1 0 -5.296820 1.062851 0.945339 35 1 0 -5.762648 0.223709 -0.536278 36 1 0 -1.334085 -1.368614 1.215371 37 1 0 -2.269752 -2.195553 -0.011502 38 1 0 -0.337356 -2.383563 -1.490735 39 7 0 0.318841 -3.318185 0.235773 40 1 0 0.667527 -3.089586 1.166208 41 1 0 -0.458001 -3.967423 0.349607 42 1 0 1.045437 -0.640313 0.590412 43 7 0 2.286788 -1.551726 -0.742656 44 1 0 2.484557 -1.795589 -1.703706 45 6 0 3.112084 -2.039419 0.232339 46 8 0 2.864657 -1.922602 1.430598 47 6 0 4.364587 -2.741780 -0.264626 48 1 0 5.195777 -2.492732 0.398984 49 1 0 4.205233 -3.824764 -0.210604 50 1 0 4.629413 -2.479593 -1.294051 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3315027 0.1743862 0.1301993 Standard basis: 6-31G(d) (6D, 7F) There are 386 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 386 basis functions, 728 primitive gaussians, 386 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1969.1458410178 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 386 RedAO= T NBF= 386 NBsUse= 386 1.00D-06 NBFU= 386 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) 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) = -1036.97377680 A.U. after 6 cycles Convg = 0.9124D-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 0.000010254 0.000002326 0.000010783 2 6 0.000004290 -0.000001938 -0.000009457 3 6 -0.000004005 0.000001800 0.000002189 4 6 0.000006607 -0.000002587 0.000005940 5 6 -0.000005499 -0.000002864 -0.000002176 6 6 -0.000009853 -0.000008404 0.000000173 7 8 0.000015742 0.000016076 0.000001880 8 6 -0.000007207 -0.000008969 -0.000004841 9 6 0.000000558 -0.000001674 0.000002569 10 6 0.000000655 0.000005516 -0.000004126 11 1 -0.000002737 0.000001389 -0.000000399 12 1 0.000001427 0.000001526 -0.000000266 13 1 0.000000099 -0.000002667 -0.000000676 14 1 0.000000720 0.000000029 -0.000002103 15 1 0.000001965 0.000001894 -0.000001903 16 6 -0.000004355 0.000005088 0.000000900 17 6 0.000000826 0.000001043 0.000000189 18 1 0.000000857 0.000000234 0.000001800 19 1 -0.000000233 0.000001949 -0.000000921 20 1 0.000002132 0.000001698 -0.000000024 21 1 0.000000882 0.000002617 0.000000084 22 1 0.000000313 0.000003073 0.000003866 23 1 0.000003851 0.000003807 0.000003427 24 1 0.000000669 0.000001647 0.000000966 25 1 0.000003338 0.000000704 -0.000000670 26 6 -0.000005124 0.000003924 -0.000009768 27 8 -0.000003339 -0.000006292 0.000004858 28 8 0.000002659 -0.000000349 0.000007574 29 6 -0.000003109 -0.000007800 -0.000000771 30 6 -0.000001211 -0.000001702 0.000000143 31 1 -0.000001833 -0.000003259 0.000001659 32 1 -0.000000622 -0.000004688 -0.000000579 33 1 0.000000596 -0.000003182 0.000001977 34 1 0.000001150 -0.000001786 0.000000139 35 1 -0.000000772 0.000000731 0.000002998 36 1 0.000000453 -0.000002325 -0.000000983 37 1 -0.000000587 -0.000001657 0.000002195 38 1 -0.000001438 0.000002733 -0.000002808 39 7 0.000000208 -0.000001972 0.000010423 40 1 -0.000002441 0.000001091 -0.000005148 41 1 0.000001558 -0.000004013 -0.000002267 42 1 0.000000579 0.000000573 -0.000003016 43 7 -0.000008645 0.000000575 -0.000001626 44 1 0.000000220 0.000002145 -0.000001047 45 6 -0.000000528 -0.000002070 -0.000005954 46 8 -0.000002603 0.000000813 -0.000000538 47 6 0.000004288 0.000003395 -0.000004239 48 1 -0.000001039 0.000000390 -0.000001854 49 1 0.000000654 -0.000000854 0.000002558 50 1 -0.000000372 0.000002269 -0.000001127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016076 RMS 0.000004002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000009371 RMS 0.000002073 Search for a local minimum. Step number 25 out of a maximum of 277 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 24 25 DE= -3.45D-08 DEPred=-2.89D-08 R= 1.20D+00 Trust test= 1.20D+00 RLast= 3.31D-03 DXMaxT set to 8.90D-01 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 1 0 Eigenvalues --- 0.00026 0.00167 0.00241 0.00263 0.00284 Eigenvalues --- 0.00307 0.00334 0.00367 0.00417 0.00506 Eigenvalues --- 0.00706 0.00836 0.01253 0.01373 0.01395 Eigenvalues --- 0.01736 0.01793 0.02043 0.02109 0.02494 Eigenvalues --- 0.03153 0.03198 0.03268 0.03453 0.03931 Eigenvalues --- 0.04162 0.04333 0.04493 0.04609 0.04724 Eigenvalues --- 0.04783 0.04898 0.05043 0.05244 0.05299 Eigenvalues --- 0.05316 0.05364 0.05476 0.05497 0.05530 Eigenvalues --- 0.05556 0.05637 0.05651 0.05779 0.05877 Eigenvalues --- 0.06322 0.06432 0.06925 0.07460 0.07875 Eigenvalues --- 0.08133 0.08609 0.08729 0.09279 0.09472 Eigenvalues --- 0.11283 0.12326 0.12511 0.12709 0.13650 Eigenvalues --- 0.15320 0.15560 0.15696 0.15910 0.15951 Eigenvalues --- 0.15982 0.15999 0.16001 0.16005 0.16006 Eigenvalues --- 0.16013 0.16019 0.16055 0.16112 0.16147 Eigenvalues --- 0.16195 0.16719 0.16930 0.18124 0.19845 Eigenvalues --- 0.20028 0.21078 0.21874 0.21969 0.22546 Eigenvalues --- 0.23014 0.24484 0.24770 0.25051 0.25070 Eigenvalues --- 0.25689 0.26560 0.27113 0.27659 0.28016 Eigenvalues --- 0.28155 0.28544 0.28805 0.29053 0.29171 Eigenvalues --- 0.29962 0.30470 0.30761 0.30844 0.31359 Eigenvalues --- 0.31714 0.31732 0.31862 0.31922 0.31967 Eigenvalues --- 0.31987 0.32012 0.32032 0.32078 0.32094 Eigenvalues --- 0.32111 0.32127 0.32138 0.32167 0.32182 Eigenvalues --- 0.32192 0.32208 0.32233 0.32260 0.32281 Eigenvalues --- 0.32419 0.32756 0.33143 0.34203 0.36663 Eigenvalues --- 0.39054 0.39209 0.40127 0.41785 0.44106 Eigenvalues --- 0.44388 0.44631 0.45993 0.47887 0.49507 Eigenvalues --- 0.50931 0.54459 0.99326 1.01125 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-2.77922778D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.17392 -0.04132 -0.20770 0.04430 0.03080 Iteration 1 RMS(Cart)= 0.00026731 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92585 0.00000 0.00000 -0.00001 -0.00002 2.92583 R2 2.91683 0.00000 0.00000 -0.00001 0.00000 2.91683 R3 2.06851 0.00000 -0.00001 0.00001 0.00000 2.06851 R4 2.74286 0.00001 0.00001 0.00002 0.00003 2.74289 R5 2.91586 0.00000 0.00001 0.00000 0.00000 2.91586 R6 2.08285 0.00000 0.00000 0.00001 0.00001 2.08286 R7 2.76299 0.00000 -0.00001 0.00001 -0.00001 2.76299 R8 2.85821 0.00000 0.00001 -0.00001 0.00000 2.85821 R9 2.07992 0.00000 -0.00001 0.00000 0.00000 2.07992 R10 2.07170 0.00000 0.00000 0.00000 0.00000 2.07170 R11 2.53664 0.00000 0.00000 0.00000 0.00001 2.53664 R12 2.82497 -0.00001 -0.00005 0.00000 -0.00006 2.82491 R13 2.85482 0.00000 -0.00001 -0.00001 -0.00001 2.85481 R14 2.05383 0.00000 0.00000 0.00001 0.00000 2.05383 R15 2.68454 0.00000 0.00002 0.00000 0.00002 2.68456 R16 2.08324 0.00000 0.00000 0.00000 0.00000 2.08324 R17 2.73520 0.00000 0.00004 0.00000 0.00004 2.73524 R18 2.92215 0.00000 -0.00001 0.00002 0.00001 2.92215 R19 2.90197 0.00000 -0.00001 0.00000 -0.00002 2.90196 R20 2.07838 0.00000 -0.00001 0.00000 0.00000 2.07838 R21 2.89959 0.00000 0.00000 0.00000 0.00001 2.89959 R22 2.06722 0.00000 -0.00001 0.00000 -0.00001 2.06721 R23 2.07655 0.00000 0.00000 0.00000 0.00000 2.07655 R24 2.07104 0.00000 -0.00001 0.00000 0.00000 2.07103 R25 2.07055 0.00000 0.00000 0.00000 0.00000 2.07055 R26 2.07065 0.00000 0.00000 0.00001 0.00000 2.07065 R27 2.89597 0.00000 0.00000 0.00001 0.00001 2.89598 R28 2.07538 0.00000 0.00000 0.00000 0.00000 2.07538 R29 2.07244 0.00000 -0.00001 0.00001 0.00000 2.07244 R30 2.07306 0.00000 0.00000 0.00000 0.00000 2.07306 R31 2.07004 0.00000 0.00000 0.00000 0.00000 2.07004 R32 2.07047 0.00000 0.00000 0.00000 0.00000 2.07047 R33 2.29800 -0.00001 0.00001 0.00000 0.00000 2.29800 R34 2.55825 0.00001 0.00001 0.00001 0.00001 2.55826 R35 2.73177 0.00000 0.00000 0.00000 -0.00001 2.73176 R36 2.86675 0.00000 0.00000 0.00000 0.00000 2.86675 R37 2.06894 0.00000 0.00000 0.00000 0.00000 2.06894 R38 2.06868 0.00000 0.00000 0.00001 0.00001 2.06869 R39 2.06897 0.00000 0.00000 0.00000 0.00000 2.06897 R40 2.06877 0.00000 0.00000 0.00000 0.00000 2.06877 R41 2.07006 0.00000 0.00000 0.00000 0.00000 2.07006 R42 1.92673 0.00000 0.00000 0.00000 -0.00001 1.92673 R43 1.92525 0.00000 -0.00001 0.00000 -0.00001 1.92524 R44 1.91059 0.00000 0.00000 0.00000 0.00000 1.91058 R45 2.58387 0.00000 0.00002 -0.00002 0.00000 2.58386 R46 2.32266 0.00000 0.00000 0.00001 0.00001 2.32267 R47 2.87154 0.00000 0.00000 -0.00001 -0.00001 2.87153 R48 2.06429 0.00000 -0.00001 0.00001 0.00000 2.06429 R49 2.07110 0.00000 0.00000 0.00000 0.00000 2.07110 R50 2.06888 0.00000 0.00000 0.00000 0.00000 2.06887 A1 1.91584 0.00000 -0.00002 0.00000 -0.00002 1.91582 A2 1.87940 0.00000 0.00001 0.00001 0.00002 1.87942 A3 1.98021 0.00000 0.00000 0.00000 0.00000 1.98021 A4 1.90855 0.00000 0.00001 0.00000 0.00001 1.90856 A5 1.93698 0.00000 -0.00001 -0.00002 -0.00003 1.93695 A6 1.83957 0.00000 0.00001 0.00001 0.00002 1.83959 A7 1.90046 0.00000 0.00001 0.00001 0.00001 1.90047 A8 1.88572 0.00000 -0.00002 -0.00001 -0.00004 1.88569 A9 1.92628 0.00000 0.00001 0.00001 0.00002 1.92630 A10 1.87618 0.00000 0.00000 0.00000 -0.00001 1.87618 A11 2.00660 -0.00001 -0.00001 -0.00002 -0.00003 2.00657 A12 1.86426 0.00000 0.00001 0.00002 0.00003 1.86429 A13 1.95216 0.00000 0.00001 0.00000 0.00001 1.95217 A14 1.90783 0.00000 0.00000 0.00000 0.00000 1.90783 A15 1.91507 0.00000 -0.00002 0.00000 -0.00002 1.91505 A16 1.92305 0.00000 0.00002 -0.00001 0.00001 1.92306 A17 1.91860 0.00000 -0.00001 0.00001 -0.00001 1.91859 A18 1.84404 0.00000 -0.00001 0.00000 -0.00001 1.84403 A19 2.12943 0.00000 -0.00003 -0.00001 -0.00003 2.12940 A20 2.10487 0.00000 0.00001 0.00001 0.00002 2.10489 A21 2.04888 0.00000 0.00002 0.00000 0.00002 2.04889 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0.00001 0.00009 -1.14872 D61 1.08671 0.00000 0.00010 -0.00001 0.00009 1.08680 D62 3.09897 0.00000 0.00010 -0.00002 0.00008 3.09905 D63 2.02569 0.00000 -0.00015 -0.00015 -0.00030 2.02539 D64 -2.10373 0.00000 -0.00016 -0.00012 -0.00028 -2.10401 D65 -0.05558 -0.00001 -0.00015 -0.00018 -0.00033 -0.05591 D66 -2.46674 0.00000 -0.00010 0.00009 -0.00001 -2.46674 D67 -0.35203 0.00000 -0.00010 0.00011 0.00001 -0.35202 D68 1.65077 0.00000 -0.00009 0.00010 0.00001 1.65079 D69 1.73935 0.00000 -0.00005 0.00008 0.00002 1.73937 D70 -2.42913 0.00000 -0.00006 0.00009 0.00004 -2.42909 D71 -0.42632 0.00000 -0.00005 0.00009 0.00004 -0.42628 D72 -0.38645 0.00000 -0.00010 0.00009 0.00000 -0.38646 D73 1.72826 0.00000 -0.00010 0.00011 0.00001 1.72827 D74 -2.55213 0.00000 -0.00009 0.00011 0.00002 -2.55211 D75 3.13485 0.00000 0.00002 -0.00011 -0.00009 3.13476 D76 -1.00172 0.00000 0.00002 -0.00011 -0.00009 -1.00181 D77 0.99754 0.00000 0.00001 -0.00011 -0.00009 0.99744 D78 -1.04880 0.00000 0.00000 -0.00006 -0.00006 -1.04886 D79 1.09782 0.00000 0.00000 -0.00006 -0.00006 1.09776 D80 3.09708 0.00000 -0.00001 -0.00005 -0.00007 3.09701 D81 1.08190 0.00000 0.00003 -0.00005 -0.00002 1.08188 D82 -3.05467 0.00000 0.00003 -0.00005 -0.00002 -3.05469 D83 -1.05541 0.00000 0.00002 -0.00005 -0.00003 -1.05544 D84 -3.08033 0.00000 0.00000 -0.00008 -0.00008 -3.08041 D85 -0.98336 0.00000 0.00000 -0.00007 -0.00007 -0.98342 D86 1.13147 0.00000 0.00000 -0.00007 -0.00007 1.13139 D87 1.10606 0.00000 0.00000 -0.00010 -0.00010 1.10597 D88 -3.08015 0.00000 0.00001 -0.00009 -0.00009 -3.08024 D89 -0.96533 0.00000 0.00000 -0.00009 -0.00009 -0.96542 D90 -0.92341 0.00000 -0.00001 -0.00008 -0.00009 -0.92350 D91 1.17356 0.00000 -0.00001 -0.00007 -0.00008 1.17348 D92 -2.99480 0.00000 -0.00002 -0.00007 -0.00009 -2.99489 D93 -1.00799 0.00000 -0.00001 0.00001 0.00001 -1.00798 D94 1.10187 0.00000 0.00000 0.00001 0.00001 1.10188 D95 -3.09174 0.00000 0.00000 0.00001 0.00001 -3.09173 D96 -3.13252 0.00000 0.00000 0.00001 0.00001 -3.13251 D97 -1.02266 0.00000 0.00000 0.00001 0.00001 -1.02265 D98 1.06691 0.00000 0.00000 0.00001 0.00001 1.06692 D99 1.11921 0.00000 0.00000 0.00000 0.00000 1.11921 D100 -3.05412 0.00000 0.00001 -0.00001 0.00000 -3.05411 D101 -0.96454 0.00000 0.00001 0.00000 0.00000 -0.96454 D102 3.13353 0.00000 0.00000 -0.00002 -0.00002 3.13352 D103 -0.00204 0.00000 -0.00001 -0.00002 -0.00003 -0.00208 D104 3.12758 0.00000 0.00004 0.00021 0.00025 3.12783 D105 -1.03305 0.00000 0.00005 0.00021 0.00026 -1.03280 D106 1.00360 0.00000 0.00004 0.00022 0.00025 1.00385 D107 -1.05777 0.00000 -0.00003 0.00003 0.00000 -1.05776 D108 1.04653 0.00000 -0.00003 0.00003 0.00000 1.04653 D109 3.13624 0.00000 -0.00004 0.00003 -0.00001 3.13623 D110 3.14086 0.00000 -0.00004 0.00002 -0.00002 3.14084 D111 -1.03803 0.00000 -0.00004 0.00002 -0.00002 -1.03805 D112 1.05168 0.00000 -0.00004 0.00002 -0.00002 1.05166 D113 1.02804 0.00000 -0.00003 0.00003 0.00000 1.02804 D114 3.13234 0.00000 -0.00003 0.00003 0.00000 3.13234 D115 -1.06113 0.00000 -0.00003 0.00002 -0.00001 -1.06114 D116 -0.15390 0.00000 -0.00009 0.00025 0.00015 -0.15375 D117 2.98693 0.00000 -0.00014 0.00019 0.00005 2.98697 D118 -2.99403 0.00000 0.00006 -0.00024 -0.00018 -2.99421 D119 0.14680 0.00000 0.00002 -0.00030 -0.00029 0.14652 D120 2.47626 0.00000 0.00040 -0.00062 -0.00022 2.47605 D121 -1.76152 0.00000 0.00042 -0.00067 -0.00025 -1.76177 D122 0.34679 0.00000 0.00040 -0.00065 -0.00025 0.34653 D123 -0.66608 0.00000 0.00036 -0.00068 -0.00032 -0.66640 D124 1.37932 0.00000 0.00038 -0.00073 -0.00035 1.37897 D125 -2.79556 0.00000 0.00035 -0.00071 -0.00036 -2.79592 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001337 0.001800 YES RMS Displacement 0.000267 0.001200 YES Predicted change in Energy=-9.875177D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5483 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5435 -DE/DX = 0.0 ! ! R3 R(1,42) 1.0946 -DE/DX = 0.0 ! ! R4 R(1,43) 1.4515 -DE/DX = 0.0 ! ! R5 R(2,3) 1.543 -DE/DX = 0.0 ! ! R6 R(2,38) 1.1022 -DE/DX = 0.0 ! ! R7 R(2,39) 1.4621 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5125 -DE/DX = 0.0 ! ! R9 R(3,36) 1.1006 -DE/DX = 0.0 ! ! R10 R(3,37) 1.0963 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3423 -DE/DX = 0.0 ! ! R12 R(4,26) 1.4949 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5107 -DE/DX = 0.0 ! ! R14 R(5,25) 1.0868 -DE/DX = 0.0 ! ! R15 R(6,7) 1.4206 -DE/DX = 0.0 ! ! R16 R(6,24) 1.1024 -DE/DX = 0.0 ! ! R17 R(7,8) 1.4474 -DE/DX = 0.0 ! ! R18 R(8,9) 1.5463 -DE/DX = 0.0 ! ! R19 R(8,16) 1.5357 -DE/DX = 0.0 ! ! R20 R(8,23) 1.0998 -DE/DX = 0.0 ! ! R21 R(9,10) 1.5344 -DE/DX = 0.0 ! ! R22 R(9,14) 1.0939 -DE/DX = 0.0 ! ! R23 R(9,15) 1.0989 -DE/DX = 0.0 ! ! R24 R(10,11) 1.0959 -DE/DX = 0.0 ! ! R25 R(10,12) 1.0957 -DE/DX = 0.0 ! ! R26 R(10,13) 1.0957 -DE/DX = 0.0 ! ! R27 R(16,17) 1.5325 -DE/DX = 0.0 ! ! R28 R(16,21) 1.0982 -DE/DX = 0.0 ! ! R29 R(16,22) 1.0967 -DE/DX = 0.0 ! ! R30 R(17,18) 1.097 -DE/DX = 0.0 ! ! R31 R(17,19) 1.0954 -DE/DX = 0.0 ! ! R32 R(17,20) 1.0956 -DE/DX = 0.0 ! ! R33 R(26,27) 1.216 -DE/DX = 0.0 ! ! R34 R(26,28) 1.3538 -DE/DX = 0.0 ! ! R35 R(28,29) 1.4456 -DE/DX = 0.0 ! ! R36 R(29,30) 1.517 -DE/DX = 0.0 ! ! R37 R(29,34) 1.0948 -DE/DX = 0.0 ! ! R38 R(29,35) 1.0947 -DE/DX = 0.0 ! ! R39 R(30,31) 1.0949 -DE/DX = 0.0 ! ! R40 R(30,32) 1.0947 -DE/DX = 0.0 ! ! R41 R(30,33) 1.0954 -DE/DX = 0.0 ! ! R42 R(39,40) 1.0196 -DE/DX = 0.0 ! ! R43 R(39,41) 1.0188 -DE/DX = 0.0 ! ! R44 R(43,44) 1.011 -DE/DX = 0.0 ! ! R45 R(43,45) 1.3673 -DE/DX = 0.0 ! ! R46 R(45,46) 1.2291 -DE/DX = 0.0 ! ! R47 R(45,47) 1.5196 -DE/DX = 0.0 ! ! R48 R(47,48) 1.0924 -DE/DX = 0.0 ! ! R49 R(47,49) 1.096 -DE/DX = 0.0 ! ! R50 R(47,50) 1.0948 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.7694 -DE/DX = 0.0 ! ! A2 A(2,1,42) 107.6815 -DE/DX = 0.0 ! ! A3 A(2,1,43) 113.4577 -DE/DX = 0.0 ! ! A4 A(6,1,42) 109.3519 -DE/DX = 0.0 ! ! A5 A(6,1,43) 110.9809 -DE/DX = 0.0 ! ! A6 A(42,1,43) 105.3997 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.8882 -DE/DX = 0.0 ! ! A8 A(1,2,38) 108.044 -DE/DX = 0.0 ! ! A9 A(1,2,39) 110.3675 -DE/DX = 0.0 ! ! A10 A(3,2,38) 107.4974 -DE/DX = 0.0 ! ! A11 A(3,2,39) 114.9697 -DE/DX = 0.0 ! ! A12 A(38,2,39) 106.814 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.8505 -DE/DX = 0.0 ! ! A14 A(2,3,36) 109.3106 -DE/DX = 0.0 ! ! A15 A(2,3,37) 109.7252 -DE/DX = 0.0 ! ! A16 A(4,3,36) 110.1825 -DE/DX = 0.0 ! ! A17 A(4,3,37) 109.9277 -DE/DX = 0.0 ! ! A18 A(36,3,37) 105.6555 -DE/DX = 0.0 ! ! A19 A(3,4,5) 122.0073 -DE/DX = 0.0 ! ! A20 A(3,4,26) 120.6003 -DE/DX = 0.0 ! ! A21 A(5,4,26) 117.3921 -DE/DX = 0.0 ! ! A22 A(4,5,6) 124.669 -DE/DX = 0.0 ! ! A23 A(4,5,25) 119.0191 -DE/DX = 0.0 ! ! A24 A(6,5,25) 116.3115 -DE/DX = 0.0 ! ! A25 A(1,6,5) 111.3063 -DE/DX = 0.0 ! ! A26 A(1,6,7) 114.2904 -DE/DX = 0.0 ! ! A27 A(1,6,24) 107.8682 -DE/DX = 0.0 ! ! A28 A(5,6,7) 112.3712 -DE/DX = 0.0 ! ! A29 A(5,6,24) 107.4991 -DE/DX = 0.0 ! ! A30 A(7,6,24) 102.834 -DE/DX = 0.0 ! ! A31 A(6,7,8) 117.8327 -DE/DX = 0.0 ! ! A32 A(7,8,9) 108.9823 -DE/DX = 0.0 ! ! A33 A(7,8,16) 106.7089 -DE/DX = 0.0 ! ! A34 A(7,8,23) 109.1587 -DE/DX = 0.0 ! ! A35 A(9,8,16) 113.8955 -DE/DX = 0.0 ! ! A36 A(9,8,23) 109.2495 -DE/DX = 0.0 ! ! A37 A(16,8,23) 108.7416 -DE/DX = 0.0 ! ! A38 A(8,9,10) 114.5807 -DE/DX = 0.0 ! ! A39 A(8,9,14) 107.2006 -DE/DX = 0.0 ! ! A40 A(8,9,15) 109.2059 -DE/DX = 0.0 ! ! A41 A(10,9,14) 109.0585 -DE/DX = 0.0 ! ! A42 A(10,9,15) 110.1462 -DE/DX = 0.0 ! ! A43 A(14,9,15) 106.2857 -DE/DX = 0.0 ! ! A44 A(9,10,11) 110.621 -DE/DX = 0.0 ! ! A45 A(9,10,12) 112.265 -DE/DX = 0.0 ! ! A46 A(9,10,13) 110.7525 -DE/DX = 0.0 ! ! A47 A(11,10,12) 107.5517 -DE/DX = 0.0 ! ! A48 A(11,10,13) 107.1732 -DE/DX = 0.0 ! ! A49 A(12,10,13) 108.2803 -DE/DX = 0.0 ! ! A50 A(8,16,17) 115.0308 -DE/DX = 0.0 ! ! A51 A(8,16,21) 107.6429 -DE/DX = 0.0 ! ! A52 A(8,16,22) 108.1886 -DE/DX = 0.0 ! ! A53 A(17,16,21) 109.9951 -DE/DX = 0.0 ! ! A54 A(17,16,22) 109.264 -DE/DX = 0.0 ! ! A55 A(21,16,22) 106.352 -DE/DX = 0.0 ! ! A56 A(16,17,18) 111.4777 -DE/DX = 0.0 ! ! A57 A(16,17,19) 112.0544 -DE/DX = 0.0 ! ! A58 A(16,17,20) 110.4133 -DE/DX = 0.0 ! ! A59 A(18,17,19) 107.7734 -DE/DX = 0.0 ! ! A60 A(18,17,20) 107.4751 -DE/DX = 0.0 ! ! A61 A(19,17,20) 107.4405 -DE/DX = 0.0 ! ! A62 A(4,26,27) 125.3167 -DE/DX = 0.0 ! ! A63 A(4,26,28) 111.5917 -DE/DX = 0.0 ! ! A64 A(27,26,28) 123.0906 -DE/DX = 0.0 ! ! A65 A(26,28,29) 115.776 -DE/DX = 0.0 ! ! A66 A(28,29,30) 107.5388 -DE/DX = 0.0 ! ! A67 A(28,29,34) 108.6925 -DE/DX = 0.0 ! ! A68 A(28,29,35) 108.7256 -DE/DX = 0.0 ! ! A69 A(30,29,34) 112.1399 -DE/DX = 0.0 ! ! A70 A(30,29,35) 112.192 -DE/DX = 0.0 ! ! A71 A(34,29,35) 107.4627 -DE/DX = 0.0 ! ! A72 A(29,30,31) 110.9842 -DE/DX = 0.0 ! ! A73 A(29,30,32) 110.9814 -DE/DX = 0.0 ! ! A74 A(29,30,33) 109.7982 -DE/DX = 0.0 ! ! A75 A(31,30,32) 108.3675 -DE/DX = 0.0 ! ! A76 A(31,30,33) 108.299 -DE/DX = 0.0 ! ! A77 A(32,30,33) 108.325 -DE/DX = 0.0 ! ! A78 A(2,39,40) 110.174 -DE/DX = 0.0 ! ! A79 A(2,39,41) 109.8672 -DE/DX = 0.0 ! ! A80 A(40,39,41) 107.5587 -DE/DX = 0.0 ! ! A81 A(1,43,44) 117.9733 -DE/DX = 0.0 ! ! A82 A(1,43,45) 121.5314 -DE/DX = 0.0 ! ! A83 A(44,43,45) 118.2757 -DE/DX = 0.0 ! ! A84 A(43,45,46) 122.668 -DE/DX = 0.0 ! ! A85 A(43,45,47) 115.4145 -DE/DX = 0.0 ! ! A86 A(46,45,47) 121.9175 -DE/DX = 0.0 ! ! A87 A(45,47,48) 108.8518 -DE/DX = 0.0 ! ! A88 A(45,47,49) 108.7094 -DE/DX = 0.0 ! ! A89 A(45,47,50) 113.3412 -DE/DX = 0.0 ! ! A90 A(48,47,49) 107.8169 -DE/DX = 0.0 ! ! A91 A(48,47,50) 109.4242 -DE/DX = 0.0 ! ! A92 A(49,47,50) 108.5518 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -64.5371 -DE/DX = 0.0 ! ! D2 D(6,1,2,38) 51.9293 -DE/DX = 0.0 ! ! D3 D(6,1,2,39) 168.3821 -DE/DX = 0.0 ! ! D4 D(42,1,2,3) 54.4204 -DE/DX = 0.0 ! ! D5 D(42,1,2,38) 170.8868 -DE/DX = 0.0 ! ! D6 D(42,1,2,39) -72.6604 -DE/DX = 0.0 ! ! D7 D(43,1,2,3) 170.6621 -DE/DX = 0.0 ! ! D8 D(43,1,2,38) -72.8715 -DE/DX = 0.0 ! ! D9 D(43,1,2,39) 43.5813 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 45.4429 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 174.0682 -DE/DX = 0.0 ! ! D12 D(2,1,6,24) -72.2568 -DE/DX = 0.0 ! ! D13 D(42,1,6,5) -72.4816 -DE/DX = 0.0 ! ! D14 D(42,1,6,7) 56.1437 -DE/DX = 0.0 ! ! D15 D(42,1,6,24) 169.8186 -DE/DX = 0.0 ! ! D16 D(43,1,6,5) 171.6617 -DE/DX = 0.0 ! ! D17 D(43,1,6,7) -59.713 -DE/DX = 0.0 ! ! D18 D(43,1,6,24) 53.9619 -DE/DX = 0.0 ! ! D19 D(2,1,43,44) 74.1231 -DE/DX = 0.0 ! ! D20 D(2,1,43,45) -88.6543 -DE/DX = 0.0 ! ! D21 D(6,1,43,44) -50.0223 -DE/DX = 0.0 ! ! D22 D(6,1,43,45) 147.2003 -DE/DX = 0.0 ! ! D23 D(42,1,43,44) -168.2998 -DE/DX = 0.0 ! ! D24 D(42,1,43,45) 28.9228 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 49.3774 -DE/DX = 0.0 ! ! D26 D(1,2,3,36) -72.9249 -DE/DX = 0.0 ! ! D27 D(1,2,3,37) 171.6456 -DE/DX = 0.0 ! ! D28 D(38,2,3,4) -67.4382 -DE/DX = 0.0 ! ! D29 D(38,2,3,36) 170.2595 -DE/DX = 0.0 ! ! D30 D(38,2,3,37) 54.83 -DE/DX = 0.0 ! ! D31 D(39,2,3,4) 173.7867 -DE/DX = 0.0 ! ! D32 D(39,2,3,36) 51.4844 -DE/DX = 0.0 ! ! D33 D(39,2,3,37) -63.9451 -DE/DX = 0.0 ! ! D34 D(1,2,39,40) 53.0928 -DE/DX = 0.0 ! ! D35 D(1,2,39,41) 171.4199 -DE/DX = 0.0 ! ! D36 D(3,2,39,40) -70.5349 -DE/DX = 0.0 ! ! D37 D(3,2,39,41) 47.7922 -DE/DX = 0.0 ! ! D38 D(38,2,39,40) 170.3089 -DE/DX = 0.0 ! ! D39 D(38,2,39,41) -71.364 -DE/DX = 0.0 ! ! D40 D(2,3,4,5) -17.6666 -DE/DX = 0.0 ! ! D41 D(2,3,4,26) 162.1079 -DE/DX = 0.0 ! ! D42 D(36,3,4,5) 104.1358 -DE/DX = 0.0 ! ! D43 D(36,3,4,26) -76.0897 -DE/DX = 0.0 ! ! D44 D(37,3,4,5) -139.8189 -DE/DX = 0.0 ! ! D45 D(37,3,4,26) 39.9556 -DE/DX = 0.0 ! ! D46 D(3,4,5,6) -0.9679 -DE/DX = 0.0 ! ! D47 D(3,4,5,25) 178.7818 -DE/DX = 0.0 ! ! D48 D(26,4,5,6) 179.2507 -DE/DX = 0.0 ! ! D49 D(26,4,5,25) -0.9995 -DE/DX = 0.0 ! ! D50 D(3,4,26,27) -179.1473 -DE/DX = 0.0 ! ! D51 D(3,4,26,28) 1.2066 -DE/DX = 0.0 ! ! D52 D(5,4,26,27) 0.6372 -DE/DX = 0.0 ! ! D53 D(5,4,26,28) -179.0088 -DE/DX = 0.0 ! ! D54 D(4,5,6,1) -13.42 -DE/DX = 0.0 ! ! D55 D(4,5,6,7) -143.0628 -DE/DX = 0.0 ! ! D56 D(4,5,6,24) 104.5028 -DE/DX = 0.0 ! ! D57 D(25,5,6,1) 166.8241 -DE/DX = 0.0 ! ! D58 D(25,5,6,7) 37.1813 -DE/DX = 0.0 ! ! D59 D(25,5,6,24) -75.2531 -DE/DX = 0.0 ! ! D60 D(1,6,7,8) -65.822 -DE/DX = 0.0 ! ! D61 D(5,6,7,8) 62.264 -DE/DX = 0.0 ! ! D62 D(24,6,7,8) 177.5579 -DE/DX = 0.0 ! ! D63 D(6,7,8,9) 116.0637 -DE/DX = 0.0 ! ! D64 D(6,7,8,16) -120.5346 -DE/DX = 0.0 ! ! D65 D(6,7,8,23) -3.1845 -DE/DX = 0.0 ! ! D66 D(7,8,9,10) -141.3337 -DE/DX = 0.0 ! ! D67 D(7,8,9,14) -20.1698 -DE/DX = 0.0 ! ! D68 D(7,8,9,15) 94.5824 -DE/DX = 0.0 ! ! D69 D(16,8,9,10) 99.6573 -DE/DX = 0.0 ! ! D70 D(16,8,9,14) -139.1788 -DE/DX = 0.0 ! ! D71 D(16,8,9,15) -24.4266 -DE/DX = 0.0 ! ! D72 D(23,8,9,10) -22.1421 -DE/DX = 0.0 ! ! D73 D(23,8,9,14) 99.0218 -DE/DX = 0.0 ! ! D74 D(23,8,9,15) -146.226 -DE/DX = 0.0 ! ! D75 D(7,8,16,17) 179.6137 -DE/DX = 0.0 ! ! D76 D(7,8,16,21) -57.3942 -DE/DX = 0.0 ! ! D77 D(7,8,16,22) 57.1547 -DE/DX = 0.0 ! ! D78 D(9,8,16,17) -60.0915 -DE/DX = 0.0 ! ! D79 D(9,8,16,21) 62.9006 -DE/DX = 0.0 ! ! D80 D(9,8,16,22) 177.4494 -DE/DX = 0.0 ! ! D81 D(23,8,16,17) 61.9884 -DE/DX = 0.0 ! ! D82 D(23,8,16,21) -175.0196 -DE/DX = 0.0 ! ! D83 D(23,8,16,22) -60.4707 -DE/DX = 0.0 ! ! D84 D(8,9,10,11) -176.49 -DE/DX = 0.0 ! ! D85 D(8,9,10,12) -56.3423 -DE/DX = 0.0 ! ! D86 D(8,9,10,13) 64.8282 -DE/DX = 0.0 ! ! D87 D(14,9,10,11) 63.3727 -DE/DX = 0.0 ! ! D88 D(14,9,10,12) -176.4796 -DE/DX = 0.0 ! ! D89 D(14,9,10,13) -55.3091 -DE/DX = 0.0 ! ! D90 D(15,9,10,11) -52.9076 -DE/DX = 0.0 ! ! D91 D(15,9,10,12) 67.24 -DE/DX = 0.0 ! ! D92 D(15,9,10,13) -171.5894 -DE/DX = 0.0 ! ! D93 D(8,16,17,18) -57.7535 -DE/DX = 0.0 ! ! D94 D(8,16,17,19) 63.1326 -DE/DX = 0.0 ! ! D95 D(8,16,17,20) -177.1435 -DE/DX = 0.0 ! ! D96 D(21,16,17,18) -179.4803 -DE/DX = 0.0 ! ! D97 D(21,16,17,19) -58.5942 -DE/DX = 0.0 ! ! D98 D(21,16,17,20) 61.1296 -DE/DX = 0.0 ! ! D99 D(22,16,17,18) 64.126 -DE/DX = 0.0 ! ! D100 D(22,16,17,19) -174.9879 -DE/DX = 0.0 ! ! D101 D(22,16,17,20) -55.2641 -DE/DX = 0.0 ! ! D102 D(4,26,28,29) 179.5382 -DE/DX = 0.0 ! ! D103 D(27,26,28,29) -0.1171 -DE/DX = 0.0 ! ! D104 D(26,28,29,30) 179.1972 -DE/DX = 0.0 ! ! D105 D(26,28,29,34) -59.1896 -DE/DX = 0.0 ! ! D106 D(26,28,29,35) 57.5021 -DE/DX = 0.0 ! ! D107 D(28,29,30,31) -60.6055 -DE/DX = 0.0 ! ! D108 D(28,29,30,32) 59.9617 -DE/DX = 0.0 ! ! D109 D(28,29,30,33) 179.6934 -DE/DX = 0.0 ! ! D110 D(34,29,30,31) 179.958 -DE/DX = 0.0 ! ! D111 D(34,29,30,32) -59.4749 -DE/DX = 0.0 ! ! D112 D(34,29,30,33) 60.2569 -DE/DX = 0.0 ! ! D113 D(35,29,30,31) 58.9026 -DE/DX = 0.0 ! ! D114 D(35,29,30,32) 179.4698 -DE/DX = 0.0 ! ! D115 D(35,29,30,33) -60.7985 -DE/DX = 0.0 ! ! D116 D(1,43,45,46) -8.818 -DE/DX = 0.0 ! ! D117 D(1,43,45,47) 171.1385 -DE/DX = 0.0 ! ! D118 D(44,43,45,46) -171.5453 -DE/DX = 0.0 ! ! D119 D(44,43,45,47) 8.4112 -DE/DX = 0.0 ! ! D120 D(43,45,47,48) 141.8795 -DE/DX = 0.0 ! ! D121 D(43,45,47,49) -100.9274 -DE/DX = 0.0 ! ! D122 D(43,45,47,50) 19.8693 -DE/DX = 0.0 ! ! D123 D(46,45,47,48) -38.1636 -DE/DX = 0.0 ! ! D124 D(46,45,47,49) 79.0294 -DE/DX = 0.0 ! ! D125 D(46,45,47,50) -160.1738 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.100198 0.091080 0.006028 2 6 0 0.004047 0.224752 1.545541 3 6 0 1.427143 0.182662 2.140430 4 6 0 2.362771 1.135106 1.429721 5 6 0 2.079779 1.638824 0.218097 6 6 0 0.838358 1.313867 -0.579093 7 8 0 1.098107 1.227684 -1.973080 8 6 0 2.015213 0.204305 -2.427600 9 6 0 1.249570 -0.793823 -3.326867 10 6 0 1.656911 -2.261578 -3.142102 11 1 0 1.121397 -2.902970 -3.851282 12 1 0 2.729800 -2.417744 -3.300394 13 1 0 1.403656 -2.610958 -2.134909 14 1 0 0.185616 -0.686644 -3.096234 15 1 0 1.368310 -0.497585 -4.378361 16 6 0 3.166121 0.928274 -3.141409 17 6 0 4.262927 0.013009 -3.696209 18 1 0 4.709067 -0.603726 -2.906249 19 1 0 3.883053 -0.660663 -4.471969 20 1 0 5.067284 0.607863 -4.142966 21 1 0 2.730570 1.526859 -3.952660 22 1 0 3.611633 1.640873 -2.436816 23 1 0 2.420490 -0.330135 -1.555961 24 1 0 0.162749 2.182166 -0.509117 25 1 0 2.777647 2.335077 -0.239545 26 6 0 3.648579 1.555276 2.066052 27 8 0 4.454725 2.325249 1.580209 28 8 0 3.825107 0.963222 3.270624 29 6 0 5.048951 1.299074 3.962825 30 6 0 5.044748 0.556124 5.285458 31 1 0 4.189496 0.854888 5.900262 32 1 0 4.994513 -0.525941 5.127082 33 1 0 5.962256 0.780791 5.840135 34 1 0 5.897873 1.014812 3.332595 35 1 0 5.089463 2.384584 4.098456 36 1 0 1.815697 -0.845476 2.082248 37 1 0 1.388769 0.424389 3.209054 38 1 0 -0.422460 1.214538 1.776313 39 7 0 -0.920540 -0.770645 2.086001 40 1 0 -0.661128 -1.702738 1.764354 41 1 0 -0.871731 -0.772020 3.103629 42 1 0 0.671071 -0.816620 -0.213862 43 7 0 -1.186350 -0.096981 -0.639074 44 1 0 -1.801890 0.701820 -0.711367 45 6 0 -1.717658 -1.343048 -0.825084 46 8 0 -1.083858 -2.373617 -0.608483 47 6 0 -3.154109 -1.372302 -1.319859 48 1 0 -3.264560 -2.190763 -2.034843 49 1 0 -3.814596 -1.578159 -0.469831 50 1 0 -3.470822 -0.434680 -1.787991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548294 0.000000 3 C 2.514924 1.543006 0.000000 4 C 2.869866 2.530956 1.512501 0.000000 5 C 2.521751 2.840840 2.498341 1.342330 0.000000 6 C 1.543520 2.529094 3.003681 2.528067 1.510706 7 O 2.490895 3.818839 4.256912 3.631391 2.435974 8 C 3.098814 4.453208 4.605778 3.983229 3.010270 9 C 3.634872 5.131197 5.556653 5.252154 4.378788 10 C 4.227183 5.557679 5.825139 5.739100 5.165548 11 H 4.988589 6.336940 6.746497 6.762844 6.173025 12 H 4.913393 6.155940 6.169408 5.927179 5.409071 13 H 3.685597 4.852408 5.107190 5.259229 4.904532 14 H 3.199403 4.733887 5.451580 5.342569 4.469949 15 H 4.601902 6.121732 6.554452 6.114610 5.118384 16 C 4.472934 5.697469 5.610508 4.645791 3.601568 17 C 5.571442 6.757132 6.491287 5.580757 4.767724 18 H 5.495980 6.530086 6.071112 5.227741 4.658725 19 H 5.909954 7.213949 7.103978 6.353423 5.525952 20 H 6.492547 7.625107 7.274097 6.216689 5.385809 21 H 4.965031 6.273725 6.374287 5.409137 4.222709 22 H 4.549673 5.556909 5.277268 4.094577 3.065150 23 H 2.828602 3.970694 3.861736 3.326343 2.672109 24 H 2.154514 2.842231 3.552015 3.113764 2.121100 25 H 3.502079 3.915719 3.481527 2.097260 1.086841 26 C 4.356441 3.914567 2.612351 1.494911 2.425500 27 O 5.141154 4.921567 3.751104 2.411505 2.822569 28 O 5.029231 4.256964 2.763483 2.357306 3.580576 29 C 6.450244 5.696357 4.205353 3.695817 4.791075 30 C 7.248257 6.285336 4.808091 4.732328 5.970044 31 H 7.214414 6.072780 4.713685 4.837477 6.111667 32 H 7.110572 6.188354 4.706202 4.832766 6.105737 33 H 8.299171 7.365662 5.883267 5.703822 6.886012 34 H 6.747768 6.209263 4.701187 4.016509 4.966622 35 H 6.848423 6.086354 4.700523 4.014747 4.967046 36 H 2.851450 2.171524 1.100649 2.155874 3.117138 37 H 3.468557 2.173611 1.096295 2.149379 3.301239 38 H 2.160842 1.102197 2.149041 2.807837 2.978130 39 N 2.471996 1.462113 2.534437 3.852626 4.277444 40 H 2.624712 2.050745 2.838493 4.160446 4.590155 41 H 3.359274 2.046505 2.669081 4.111095 4.780155 42 H 1.094609 2.150553 2.667003 3.061447 2.863609 43 N 1.451458 2.508605 3.825466 4.288848 3.796757 44 H 2.122640 2.929614 4.339232 4.702808 4.099907 45 C 2.460096 3.322970 4.583867 5.279706 4.939668 46 O 2.802560 3.546107 4.516216 5.323971 5.176052 47 C 3.806570 4.553575 5.948057 6.654567 6.231033 48 H 4.549017 5.416424 6.714024 7.398072 6.950067 49 H 4.282337 4.679128 6.114718 7.009277 6.750250 50 H 4.030770 4.860247 6.309015 6.844612 6.255636 6 7 8 9 10 6 C 0.000000 7 O 1.420597 0.000000 8 C 2.456236 1.447403 0.000000 9 C 3.487365 2.437657 1.546335 0.000000 10 C 4.474690 3.722072 2.592195 1.534396 0.000000 11 H 5.345002 4.537674 3.532837 2.177140 1.095945 12 H 4.990787 4.208721 2.854391 2.197477 1.095689 13 H 4.259622 3.854183 2.895752 2.178644 1.095739 14 H 3.280871 2.399743 2.142029 1.093927 2.155743 15 H 4.242246 2.972363 2.171774 1.098861 2.173315 16 C 3.483191 2.394018 1.535657 2.583250 3.528862 17 C 4.810022 3.802722 2.588084 3.141291 3.503155 18 H 4.906649 4.154985 2.852870 3.490155 3.481345 19 H 5.321975 4.191208 2.901110 2.874756 3.047488 20 H 5.575253 4.565846 3.524270 4.147973 4.567939 21 H 3.873859 2.583250 2.141656 2.823215 4.020200 22 H 3.353971 2.589129 2.147642 3.507032 4.421254 23 H 2.481966 2.085542 1.099833 2.173056 2.613306 24 H 1.102401 1.982200 3.320261 4.239977 5.376987 25 H 2.217882 2.655620 3.147869 4.653664 5.550686 26 C 3.866834 4.788194 4.968492 6.352723 6.757217 27 O 4.331695 5.009730 5.148995 6.639354 7.153109 28 O 4.885073 5.916324 6.026726 7.297087 7.498230 29 C 6.193410 7.130864 7.158185 8.482637 8.640843 30 C 7.256779 8.289350 8.294162 9.507780 9.510029 31 H 7.309092 8.466710 8.631573 9.823509 9.893973 32 H 7.295132 8.286705 8.153694 9.250169 9.084681 33 H 8.230734 9.214444 9.179702 10.427020 10.415017 34 H 6.402298 7.157741 6.993699 8.320236 8.404891 35 H 6.410756 7.357506 7.536182 8.943292 9.262555 36 H 3.563803 4.610706 4.634715 5.438906 5.415200 37 H 3.929909 5.252074 5.675627 6.649939 6.900978 38 H 2.673475 4.046016 4.963437 5.733380 6.371654 39 N 3.813350 4.954229 5.471907 5.831728 6.016577 40 H 4.103671 5.064651 5.326547 5.513386 5.455174 41 H 4.564841 5.801039 6.315232 6.771386 6.900867 42 H 2.168030 2.730638 2.783818 3.166383 3.410919 43 N 2.468508 2.958556 3.679620 3.693714 4.362885 44 H 2.713487 3.206000 4.214648 4.288263 5.162703 45 C 3.694987 3.981845 4.347032 3.919823 4.195234 46 O 4.158524 4.426337 4.422568 3.915386 3.734112 47 C 4.868679 5.026725 5.516763 4.873921 5.220852 48 H 5.588880 5.542784 5.810905 4.898789 5.044989 49 H 5.479574 5.853816 6.402867 5.867164 6.127437 50 H 4.804986 4.865472 5.560034 4.977873 5.609351 11 12 13 14 15 11 H 0.000000 12 H 1.768016 0.000000 13 H 1.763768 1.776048 0.000000 14 H 2.521484 3.084033 2.471993 0.000000 15 H 2.474804 2.588953 3.082316 1.754525 0.000000 16 C 4.400369 3.378090 4.079889 3.390193 2.606770 17 C 4.289078 2.900984 4.183096 4.180185 3.017424 18 H 4.364744 2.713580 3.943310 4.528199 3.652265 19 H 3.611085 2.406224 3.925928 3.945169 2.521763 20 H 5.289712 3.915106 5.274019 5.157721 3.867795 21 H 4.714139 3.998168 4.710250 3.479922 2.476964 22 H 5.371079 4.242142 4.800456 4.194015 3.657198 23 H 3.684511 2.738034 2.563452 2.737554 3.016798 24 H 6.160169 5.961556 5.211247 3.863129 4.858548 25 H 6.574568 5.653353 5.472067 4.900010 5.209607 26 C 7.827991 6.740014 6.328132 6.608140 7.137529 27 O 8.242963 7.020800 6.890375 7.011840 7.280035 28 O 8.542776 7.470536 6.917945 7.516969 8.165585 29 C 9.702738 8.482190 8.109185 8.799171 9.292496 30 C 10.527964 9.376552 8.851542 9.767722 10.393070 31 H 10.891618 9.873850 9.183516 9.967162 10.744225 32 H 10.062918 8.929177 8.365290 9.527552 10.173673 33 H 11.442359 10.209244 9.792146 10.741584 11.276358 34 H 9.474800 8.112686 7.952220 8.766680 9.069903 35 H 10.339348 9.130901 8.797469 9.232753 9.695892 36 H 6.318395 5.681588 4.590328 5.431304 6.485419 37 H 7.809683 7.228347 6.145852 6.514494 7.643254 38 H 7.141932 6.993080 5.767736 5.265545 6.634624 39 N 6.630810 6.712017 5.157976 5.299641 6.863044 40 H 6.012763 6.136881 4.504714 5.037334 6.580575 41 H 7.542168 7.529339 6.000113 6.289958 7.814939 42 H 4.217401 4.040871 2.728873 2.925854 4.234498 43 N 4.849490 5.273026 3.907139 2.875348 4.546321 44 H 5.603498 6.080375 4.824572 3.400824 4.993554 45 C 4.432997 5.202116 3.614670 3.035035 4.781609 46 O 3.957159 4.668224 2.928145 3.262873 4.872843 47 C 5.199134 6.295701 4.792890 3.844398 5.529180 48 H 4.800345 6.130701 4.688157 3.910580 5.460990 49 H 6.128080 7.179562 5.573985 4.867698 6.580787 50 H 5.606969 6.683384 5.349493 3.891596 5.489186 16 17 18 19 20 16 C 0.000000 17 C 1.532480 0.000000 18 H 2.187009 1.097014 0.000000 19 H 2.192966 1.095418 1.771163 0.000000 20 H 2.172603 1.095643 1.767975 1.766296 0.000000 21 H 1.098243 2.169245 3.090116 2.526490 2.518135 22 H 1.096690 2.158748 2.542233 3.084247 2.469206 23 H 2.157129 2.844817 2.671276 3.278939 3.818109 24 H 4.185863 5.627988 5.846062 6.134047 6.303789 25 H 3.248202 4.421151 4.413418 5.301866 4.843801 26 C 5.267214 5.996637 5.523559 6.907320 6.439116 27 O 5.089765 5.764011 5.363943 6.772837 6.006611 28 O 6.445901 7.044952 6.433543 7.911264 7.525331 29 C 7.358850 7.805933 7.135849 8.737598 8.135229 30 C 8.641748 9.031974 8.280217 9.901388 9.428593 31 H 9.099698 9.633609 8.941597 10.486848 10.084541 32 H 8.592189 8.869958 8.038778 9.664123 9.339412 33 H 9.407882 9.716947 8.943523 10.617926 10.024629 34 H 7.027281 7.285654 6.554091 8.232735 7.532563 35 H 7.631234 8.189282 7.624998 9.175028 8.430793 36 H 5.679474 6.333759 5.771927 6.875018 7.172051 37 H 6.613718 7.490840 7.034084 8.148429 8.222977 38 H 6.094575 7.303767 7.180880 7.816319 8.095876 39 N 6.849302 7.804895 7.526148 8.129795 8.749534 40 H 6.755484 7.550355 7.201484 7.786349 8.546930 41 H 7.628614 8.556797 8.203187 8.944834 9.470434 42 H 4.223797 5.071139 4.857951 5.335974 6.065781 43 N 5.124142 6.249223 6.336625 6.380256 7.202916 44 H 5.535117 6.794538 6.993892 6.951048 7.679210 45 C 5.863068 6.771236 6.795634 6.718138 7.800631 46 O 5.948152 6.619527 6.478444 6.521575 7.695346 47 C 6.968213 7.910660 8.058343 7.743634 8.915284 48 H 7.232326 8.017469 8.176599 7.705138 9.038590 49 H 7.883523 8.842381 8.918435 8.724259 9.856896 50 H 6.909297 7.978257 8.257703 7.831620 8.918075 21 22 23 24 25 21 H 0.000000 22 H 1.757001 0.000000 23 H 3.047744 2.465684 0.000000 24 H 4.345241 3.987960 3.536232 0.000000 25 H 3.800349 2.450603 2.993972 2.633200 0.000000 26 C 6.088385 4.503833 4.264030 4.378983 2.585031 27 O 5.850023 4.161210 4.585274 4.775648 2.474710 28 O 7.327450 5.751491 5.190533 5.402326 3.911578 29 C 8.251162 6.567961 6.326146 6.682296 4.887948 30 C 9.572908 7.928683 7.380867 7.749518 6.231378 31 H 9.982990 8.393961 7.754284 7.684823 6.471593 32 H 9.580248 7.988742 7.164286 7.902312 6.473068 33 H 10.339209 8.647143 8.275294 8.712700 7.037048 34 H 7.960461 6.237384 6.148093 7.000937 4.923322 35 H 8.433299 6.741430 6.816564 6.748572 4.915811 36 H 6.548670 5.461617 3.723965 4.314398 4.053639 37 H 7.369262 6.188442 4.933470 4.291585 4.180018 38 H 6.546776 5.848600 4.644613 2.549896 3.944613 39 N 7.421223 6.841921 4.961897 4.077652 5.360061 40 H 7.390411 6.861928 4.733382 4.576017 5.669633 41 H 8.249402 7.524569 5.722391 4.780095 5.843699 42 H 4.869501 4.430316 2.257956 3.055861 3.790979 43 N 5.381354 5.410421 3.728852 2.651692 4.667740 44 H 5.632927 5.758926 4.427953 2.468226 4.884906 45 C 6.148564 6.316867 4.322551 4.007855 5.837741 46 O 6.398992 6.442559 4.165812 4.724306 6.100748 47 C 7.068679 7.490132 5.676091 4.928803 7.077956 48 H 7.310289 7.881944 6.000922 5.761666 7.759806 49 H 8.038062 8.329470 6.450856 5.473652 7.669687 50 H 6.854976 7.408783 5.896807 4.656849 7.008038 26 27 28 29 30 26 C 0.000000 27 O 1.216048 0.000000 28 O 1.353767 2.260319 0.000000 29 C 2.371588 2.661390 1.445591 0.000000 30 C 3.648585 4.148108 2.390148 1.517020 0.000000 31 H 3.935011 4.571123 2.656975 2.165555 1.094851 32 H 3.938644 4.582681 2.651708 2.165442 1.094747 33 H 4.494067 4.775455 3.347100 2.151055 1.095429 34 H 2.637339 2.621217 2.074334 1.094835 2.179883 35 H 2.625751 2.597688 2.074650 1.094700 2.180421 36 H 3.020486 4.155720 2.953194 4.311566 4.759392 37 H 2.773464 3.958092 2.495972 3.837992 4.206541 38 H 4.095535 5.005903 4.509761 5.892734 6.529775 39 N 5.127100 6.223653 5.189488 6.590981 6.897935 40 H 5.411031 6.513873 5.431620 6.815362 7.075143 41 H 5.189034 6.347048 5.009913 6.331044 6.444304 42 H 4.437280 5.235081 5.025677 6.409892 7.159330 43 N 5.781366 6.527951 6.443948 7.874352 8.622831 44 H 6.176573 6.857994 6.898383 8.314975 9.102725 45 C 6.749477 7.572328 7.267458 8.700108 9.309979 46 O 6.707108 7.585882 7.090832 8.485096 8.993427 47 C 8.143197 8.942965 8.673906 10.115987 10.703751 48 H 8.868012 9.646259 9.399945 10.828917 11.409504 49 H 8.482222 9.371281 8.877762 10.319368 10.778055 50 H 8.336632 9.043023 8.987452 10.424218 11.114419 31 32 33 34 35 31 H 0.000000 32 H 1.775541 0.000000 33 H 1.775326 1.775533 0.000000 34 H 3.088210 2.531830 2.519259 0.000000 35 H 2.529113 3.088404 2.523363 1.765317 0.000000 36 H 4.806599 4.413388 5.827557 4.657059 5.021547 37 H 3.907942 4.193251 5.288327 4.549273 4.281185 38 H 6.197293 6.603069 7.580724 6.512182 6.094477 39 N 6.580534 6.655517 7.992081 7.157696 7.079943 40 H 6.868460 6.684240 8.163892 7.270829 7.431254 41 H 6.006996 6.210292 7.523501 7.005193 6.818333 42 H 7.249537 6.877670 8.197515 6.576547 6.954566 43 N 8.518727 8.463784 9.687787 8.197345 8.245495 44 H 8.923777 9.043561 10.159252 8.702756 8.570697 45 C 9.217140 9.008284 10.388307 8.991224 9.190940 46 O 8.977487 8.559043 10.058961 8.703914 9.105254 47 C 10.536558 10.424942 11.790226 10.453804 10.555985 48 H 11.305080 11.057897 12.489177 11.092127 11.328762 49 H 10.514908 10.489661 11.872959 10.747743 10.763589 50 H 10.929442 10.931078 12.192155 10.774687 10.764618 36 37 38 39 40 36 H 0.000000 37 H 1.750576 0.000000 38 H 3.057221 2.440826 0.000000 39 N 2.737262 2.832360 2.070010 0.000000 40 H 2.640192 3.288450 2.927047 1.019583 0.000000 41 H 2.875914 2.559759 2.431054 1.018799 1.644459 42 H 2.565760 3.711004 3.046672 2.797268 2.544268 43 N 4.120452 4.659523 2.852666 2.819665 2.937820 44 H 4.825490 5.062310 2.890374 3.281798 3.634892 45 C 4.602690 5.389619 3.871182 3.072044 2.819720 46 O 4.240597 5.340066 4.358848 3.139496 2.501826 47 C 6.045729 6.661598 4.872364 4.117123 3.979511 48 H 6.676019 7.482709 5.847950 4.948991 4.631406 49 H 6.224960 6.679775 4.934663 3.944605 3.866712 50 H 6.564662 7.023111 4.971589 4.650228 4.703351 41 42 43 44 45 41 H 0.000000 42 H 3.658958 0.000000 43 N 3.816084 2.036835 0.000000 44 H 4.194234 2.944267 1.011039 0.000000 45 C 4.059120 2.521258 1.367323 2.049759 0.000000 46 O 4.048443 2.379020 2.279147 3.159821 1.229101 47 C 5.013665 4.020449 2.441718 2.549655 1.519555 48 H 5.843146 4.549002 3.263595 3.501146 2.138935 49 H 4.698929 4.557045 3.021623 3.050840 2.139773 50 H 5.549507 4.447363 2.579314 2.288249 2.196795 46 47 48 49 50 46 O 0.000000 47 C 2.407202 0.000000 48 H 2.612163 1.092373 0.000000 49 H 2.847614 1.095978 1.768357 0.000000 50 H 3.293678 1.094802 1.785304 1.778559 0.000000 Stoichiometry C16H28N2O4 Framework group C1[X(C16H28N2O4)] Deg. of freedom 144 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.969529 -1.028274 -0.430319 2 6 0 -0.141040 -2.107029 -0.442008 3 6 0 -1.438095 -1.494808 0.126939 4 6 0 -1.767207 -0.169308 -0.522980 5 6 0 -0.850660 0.535991 -1.204408 6 6 0 0.590499 0.121618 -1.387680 7 8 0 1.480069 1.228648 -1.352386 8 6 0 1.549718 2.000911 -0.130201 9 6 0 2.970250 1.870818 0.466721 10 6 0 3.012385 1.765359 1.996909 11 1 0 4.048323 1.738836 2.353591 12 1 0 2.516374 2.611588 2.485176 13 1 0 2.529761 0.841877 2.335876 14 1 0 3.421927 0.973253 0.034239 15 1 0 3.583352 2.717781 0.128704 16 6 0 1.157456 3.440250 -0.494447 17 6 0 1.159088 4.428821 0.676544 18 1 0 0.485101 4.102816 1.478356 19 1 0 2.157907 4.552580 1.108962 20 1 0 0.820778 5.416276 0.343509 21 1 0 1.845873 3.784777 -1.277722 22 1 0 0.159321 3.418610 -0.948304 23 1 0 0.816828 1.606040 0.588535 24 1 0 0.700372 -0.247979 -2.420450 25 1 0 -1.145229 1.473318 -1.669026 26 6 0 -3.145182 0.402714 -0.429518 27 8 0 -3.506897 1.450317 -0.929981 28 8 0 -3.965549 -0.390588 0.298737 29 6 0 -5.322006 0.083780 0.456004 30 6 0 -6.074320 -0.946483 1.276937 31 1 0 -6.088522 -1.917024 0.770430 32 1 0 -5.612018 -1.077452 2.260601 33 1 0 -7.109593 -0.619920 1.423670 34 1 0 -5.296820 1.062851 0.945339 35 1 0 -5.762648 0.223709 -0.536278 36 1 0 -1.334085 -1.368614 1.215371 37 1 0 -2.269752 -2.195553 -0.011502 38 1 0 -0.337356 -2.383563 -1.490735 39 7 0 0.318841 -3.318185 0.235773 40 1 0 0.667527 -3.089586 1.166208 41 1 0 -0.458001 -3.967423 0.349607 42 1 0 1.045437 -0.640313 0.590412 43 7 0 2.286788 -1.551726 -0.742656 44 1 0 2.484557 -1.795589 -1.703706 45 6 0 3.112084 -2.039419 0.232339 46 8 0 2.864657 -1.922602 1.430598 47 6 0 4.364587 -2.741780 -0.264626 48 1 0 5.195777 -2.492732 0.398984 49 1 0 4.205233 -3.824764 -0.210604 50 1 0 4.629413 -2.479593 -1.294051 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3315027 0.1743862 0.1301993 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19191 -19.14217 -19.13197 -19.10605 -14.35674 Alpha occ. eigenvalues -- -14.31215 -10.31405 -10.28450 -10.25089 -10.24589 Alpha occ. eigenvalues -- -10.22790 -10.22599 -10.22244 -10.20942 -10.20203 Alpha occ. eigenvalues -- -10.19417 -10.18960 -10.18843 -10.17452 -10.17184 Alpha occ. eigenvalues -- -10.16951 -10.16386 -1.09956 -1.02806 -1.02234 Alpha occ. eigenvalues -- -1.01024 -0.92550 -0.88384 -0.83318 -0.79500 Alpha occ. eigenvalues -- -0.77829 -0.75776 -0.73959 -0.72997 -0.72150 Alpha occ. eigenvalues -- -0.67399 -0.66330 -0.62471 -0.61071 -0.60502 Alpha occ. eigenvalues -- -0.59173 -0.57771 -0.56234 -0.53499 -0.52502 Alpha occ. eigenvalues -- -0.50382 -0.49377 -0.48991 -0.48240 -0.46901 Alpha occ. eigenvalues -- -0.46778 -0.45665 -0.44815 -0.43821 -0.43587 Alpha occ. eigenvalues -- -0.43340 -0.42050 -0.41950 -0.41488 -0.40429 Alpha occ. eigenvalues -- -0.40358 -0.39971 -0.39634 -0.39143 -0.39078 Alpha occ. eigenvalues -- -0.37758 -0.37481 -0.36840 -0.36584 -0.36114 Alpha occ. eigenvalues -- -0.35580 -0.35147 -0.34552 -0.34291 -0.33720 Alpha occ. eigenvalues -- -0.32385 -0.31256 -0.30228 -0.30046 -0.27586 Alpha occ. eigenvalues -- -0.26601 -0.25246 -0.24692 -0.24191 -0.23284 Alpha virt. eigenvalues -- -0.04362 0.02924 0.06945 0.07731 0.08260 Alpha virt. eigenvalues -- 0.09110 0.09784 0.10259 0.11376 0.11891 Alpha virt. eigenvalues -- 0.12649 0.13130 0.13500 0.13924 0.14134 Alpha virt. eigenvalues -- 0.14719 0.15092 0.15652 0.15772 0.15896 Alpha virt. eigenvalues -- 0.16177 0.16824 0.16999 0.17720 0.18056 Alpha virt. eigenvalues -- 0.18609 0.18818 0.18929 0.19389 0.19573 Alpha virt. eigenvalues -- 0.20623 0.21142 0.22020 0.22650 0.22995 Alpha virt. eigenvalues -- 0.23473 0.24017 0.24593 0.25296 0.25807 Alpha virt. eigenvalues -- 0.25955 0.26796 0.27114 0.29163 0.30153 Alpha virt. eigenvalues -- 0.30578 0.31112 0.32275 0.35138 0.37910 Alpha virt. eigenvalues -- 0.39660 0.41029 0.43775 0.50534 0.51012 Alpha virt. eigenvalues -- 0.51736 0.52536 0.52786 0.52891 0.53629 Alpha virt. eigenvalues -- 0.53655 0.54379 0.54528 0.55064 0.55406 Alpha virt. eigenvalues -- 0.56104 0.56341 0.57245 0.58127 0.58402 Alpha virt. eigenvalues -- 0.59888 0.60740 0.61308 0.62041 0.62607 Alpha virt. eigenvalues -- 0.63312 0.64341 0.65635 0.66136 0.66880 Alpha virt. eigenvalues -- 0.67308 0.68000 0.69621 0.70025 0.70328 Alpha virt. eigenvalues -- 0.70779 0.70868 0.71841 0.73053 0.73647 Alpha virt. eigenvalues -- 0.75111 0.75472 0.76118 0.77898 0.79820 Alpha virt. eigenvalues -- 0.81140 0.81651 0.82184 0.83076 0.84530 Alpha virt. eigenvalues -- 0.84823 0.85223 0.85546 0.86438 0.86752 Alpha virt. eigenvalues -- 0.87690 0.88168 0.88377 0.88919 0.89401 Alpha virt. eigenvalues -- 0.89702 0.89998 0.90351 0.90727 0.91015 Alpha virt. eigenvalues -- 0.91441 0.91894 0.92710 0.92927 0.93818 Alpha virt. eigenvalues -- 0.94222 0.95101 0.95164 0.95945 0.97056 Alpha virt. eigenvalues -- 0.97442 0.97699 0.98369 0.99426 1.00652 Alpha virt. eigenvalues -- 1.01312 1.02155 1.02286 1.03332 1.04151 Alpha virt. eigenvalues -- 1.04718 1.06915 1.08419 1.09625 1.12257 Alpha virt. eigenvalues -- 1.13553 1.14109 1.15860 1.16111 1.17061 Alpha virt. eigenvalues -- 1.20580 1.21953 1.23405 1.25447 1.27113 Alpha virt. eigenvalues -- 1.28786 1.29110 1.30287 1.33594 1.34729 Alpha virt. eigenvalues -- 1.36189 1.37601 1.38975 1.40610 1.41958 Alpha virt. eigenvalues -- 1.42381 1.43138 1.45501 1.47190 1.48095 Alpha virt. eigenvalues -- 1.49124 1.49790 1.51432 1.57957 1.60193 Alpha virt. eigenvalues -- 1.60946 1.62672 1.63668 1.64642 1.65858 Alpha virt. eigenvalues -- 1.66971 1.67950 1.69811 1.70770 1.71341 Alpha virt. eigenvalues -- 1.72452 1.73949 1.75261 1.76489 1.77580 Alpha virt. eigenvalues -- 1.79588 1.80619 1.81491 1.82049 1.83647 Alpha virt. eigenvalues -- 1.84244 1.85771 1.86545 1.88054 1.88394 Alpha virt. eigenvalues -- 1.88906 1.89792 1.91465 1.92845 1.93453 Alpha virt. eigenvalues -- 1.94606 1.95423 1.96433 1.96599 1.97432 Alpha virt. eigenvalues -- 1.98144 1.99464 1.99800 2.01137 2.01563 Alpha virt. eigenvalues -- 2.02482 2.03077 2.04190 2.05263 2.06266 Alpha virt. eigenvalues -- 2.07213 2.08617 2.09380 2.10644 2.11570 Alpha virt. eigenvalues -- 2.13387 2.14833 2.15781 2.17374 2.18175 Alpha virt. eigenvalues -- 2.19658 2.21220 2.23057 2.24512 2.25149 Alpha virt. eigenvalues -- 2.27281 2.28255 2.29340 2.30463 2.31705 Alpha virt. eigenvalues -- 2.32133 2.32820 2.33251 2.35073 2.35955 Alpha virt. eigenvalues -- 2.36403 2.38203 2.39191 2.41419 2.42043 Alpha virt. eigenvalues -- 2.43058 2.46183 2.47527 2.48027 2.49313 Alpha virt. eigenvalues -- 2.50954 2.52955 2.56418 2.57700 2.58317 Alpha virt. eigenvalues -- 2.61197 2.62974 2.64406 2.66057 2.67875 Alpha virt. eigenvalues -- 2.68897 2.70308 2.70746 2.71600 2.74824 Alpha virt. eigenvalues -- 2.78913 2.80009 2.82446 2.85822 2.90276 Alpha virt. eigenvalues -- 2.92721 2.94968 2.96308 3.00590 3.02631 Alpha virt. eigenvalues -- 3.07677 3.15277 3.18140 3.23411 3.82339 Alpha virt. eigenvalues -- 3.97761 4.00846 4.05528 4.11179 4.14417 Alpha virt. eigenvalues -- 4.17622 4.18960 4.20614 4.22840 4.26336 Alpha virt. eigenvalues -- 4.32975 4.36460 4.39326 4.40189 4.45278 Alpha virt. eigenvalues -- 4.48093 4.52144 4.55416 4.61358 4.64699 Alpha virt. eigenvalues -- 4.73308 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092140 0.332156 -0.042268 -0.006283 -0.051153 0.309534 2 C 0.332156 4.903089 0.341220 -0.022488 -0.003966 -0.030460 3 C -0.042268 0.341220 5.299413 0.284616 -0.083026 -0.018652 4 C -0.006283 -0.022488 0.284616 5.040727 0.557032 -0.022122 5 C -0.051153 -0.003966 -0.083026 0.557032 5.216818 0.308545 6 C 0.309534 -0.030460 -0.018652 -0.022122 0.308545 4.846463 7 O -0.045776 0.002691 0.000015 0.002726 -0.039332 0.261248 8 C -0.009471 0.000279 0.000013 -0.000413 -0.009848 -0.020763 9 C 0.001596 -0.000033 0.000001 0.000060 0.000025 0.001579 10 C -0.000227 0.000007 -0.000001 -0.000002 0.000020 -0.000175 11 H 0.000003 0.000000 0.000000 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-0.000002 23 H 0.000003 -0.000001 0.000007 -0.000005 0.000000 0.004615 24 H 0.000077 0.005104 -0.000193 0.000005 0.000004 0.004972 25 H -0.000169 -0.000080 0.000005 0.000000 0.000000 -0.000017 26 C -0.006469 -0.000375 -0.000107 -0.000003 -0.000010 -0.000165 27 O 0.000029 0.000000 0.000000 0.000000 0.000000 0.000000 28 O 0.007184 0.000004 0.000001 0.000000 -0.000002 0.000001 29 C -0.000188 0.000000 0.000000 0.000000 0.000000 0.000000 30 C 0.000025 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 0.000136 0.000000 0.000000 0.000000 0.000000 0.000000 32 H -0.000010 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 H 0.000033 0.000000 0.000000 0.000000 0.000000 0.000000 35 H -0.000031 0.000000 0.000000 0.000000 0.000000 0.000000 36 H -0.036162 0.006270 0.000653 0.004337 -0.000295 0.004889 37 H 0.577345 -0.005271 -0.000810 -0.000192 0.004440 -0.000021 38 H -0.005271 0.646694 -0.049467 0.006595 -0.002277 0.006143 39 N -0.000810 -0.049467 6.934996 0.301003 0.309553 -0.002589 40 H -0.000192 0.006595 0.301003 0.430576 -0.026964 0.004165 41 H 0.004440 -0.002277 0.309553 -0.026964 0.459505 -0.000057 42 H -0.000021 0.006143 -0.002589 0.004165 -0.000057 0.552614 43 N -0.000102 -0.000949 -0.004755 -0.003985 -0.000020 -0.053812 44 H 0.000005 0.002016 0.000158 0.000028 -0.000001 0.005566 45 C -0.000004 -0.000595 0.008369 -0.000852 -0.000074 -0.002690 46 O 0.000001 -0.000042 -0.005574 0.014830 0.000154 0.018116 47 C 0.000000 0.000006 -0.000556 0.000462 0.000002 0.000986 48 H 0.000000 0.000000 0.000007 -0.000003 0.000000 0.000009 49 H 0.000000 -0.000006 0.000519 -0.000128 -0.000006 -0.000026 50 H 0.000000 0.000001 0.000004 -0.000011 0.000000 -0.000064 43 44 45 46 47 48 1 C 0.233794 -0.032118 -0.021384 0.001079 0.006696 -0.000154 2 C -0.048405 -0.001130 -0.003481 -0.001733 -0.000249 -0.000005 3 C 0.004104 -0.000024 0.000239 -0.000103 0.000002 0.000000 4 C 0.000263 -0.000030 0.000010 0.000007 0.000000 0.000000 5 C 0.003898 -0.000007 -0.000096 -0.000006 0.000002 0.000000 6 C -0.036734 -0.002620 0.003860 0.000649 -0.000121 0.000004 7 O 0.003302 0.000344 -0.000184 0.000005 -0.000002 0.000000 8 C 0.000411 0.000044 -0.000132 -0.000148 -0.000010 0.000000 9 C -0.002683 -0.000007 0.000194 0.000112 -0.000005 0.000013 10 C 0.000101 0.000000 0.000107 -0.001278 -0.000024 0.000002 11 H -0.000002 0.000000 0.000015 -0.000003 0.000000 0.000002 12 H -0.000005 0.000000 0.000003 0.000026 0.000000 0.000000 13 H -0.000269 0.000001 0.000275 0.005744 0.000053 -0.000001 14 H 0.004819 0.000027 0.002349 0.000018 0.000066 -0.000023 15 H 0.000054 0.000000 0.000003 0.000004 0.000000 -0.000001 16 C 0.000001 0.000001 -0.000003 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 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 22 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000321 0.000005 -0.000089 -0.000065 -0.000002 0.000000 24 H -0.006250 0.005302 -0.000074 -0.000010 -0.000018 0.000000 25 H -0.000079 -0.000001 0.000001 0.000000 0.000000 0.000000 26 C 0.000003 0.000000 0.000000 0.000000 0.000000 0.000000 27 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 C 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 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 H 0.000008 0.000002 -0.000054 -0.000044 0.000000 0.000000 37 H -0.000102 0.000005 -0.000004 0.000001 0.000000 0.000000 38 H -0.000949 0.002016 -0.000595 -0.000042 0.000006 0.000000 39 N -0.004755 0.000158 0.008369 -0.005574 -0.000556 0.000007 40 H -0.003985 0.000028 -0.000852 0.014830 0.000462 -0.000003 41 H -0.000020 -0.000001 -0.000074 0.000154 0.000002 0.000000 42 H -0.053812 0.005566 -0.002690 0.018116 0.000986 0.000009 43 N 7.118033 0.296512 0.276223 -0.095438 -0.116239 0.003252 44 H 0.296512 0.416706 -0.017284 0.003279 0.000887 -0.000018 45 C 0.276223 -0.017284 4.289901 0.554423 0.353124 -0.019216 46 O -0.095438 0.003279 0.554423 8.112123 -0.077770 0.002847 47 C -0.116239 0.000887 0.353124 -0.077770 5.313798 0.358228 48 H 0.003252 -0.000018 -0.019216 0.002847 0.358228 0.517605 49 H -0.000109 -0.000048 -0.020618 -0.000384 0.361366 -0.022425 50 H 0.006313 0.001825 -0.025358 0.002898 0.341507 -0.025061 49 50 1 C -0.000250 0.000016 2 C 0.000087 0.000003 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C -0.000002 -0.000020 7 O 0.000000 0.000000 8 C 0.000000 0.000002 9 C 0.000000 -0.000005 10 C 0.000000 0.000001 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.000000 -0.000003 14 H 0.000007 0.000036 15 H 0.000000 0.000000 16 C 0.000000 0.000000 17 C 0.000000 0.000000 18 H 0.000000 0.000000 19 H 0.000000 0.000000 20 H 0.000000 0.000000 21 H 0.000000 0.000000 22 H 0.000000 0.000000 23 H 0.000000 0.000000 24 H 0.000000 0.000002 25 H 0.000000 0.000000 26 C 0.000000 0.000000 27 O 0.000000 0.000000 28 O 0.000000 0.000000 29 C 0.000000 0.000000 30 C 0.000000 0.000000 31 H 0.000000 0.000000 32 H 0.000000 0.000000 33 H 0.000000 0.000000 34 H 0.000000 0.000000 35 H 0.000000 0.000000 36 H 0.000000 0.000000 37 H 0.000000 0.000000 38 H -0.000006 0.000001 39 N 0.000519 0.000004 40 H -0.000128 -0.000011 41 H -0.000006 0.000000 42 H -0.000026 -0.000064 43 N -0.000109 0.006313 44 H -0.000048 0.001825 45 C -0.020618 -0.025358 46 O -0.000384 0.002898 47 C 0.361366 0.341507 48 H -0.022425 -0.025061 49 H 0.519786 -0.026051 50 H -0.026051 0.575507 Mulliken atomic charges: 1 1 C 0.003275 2 C 0.023960 3 C -0.340151 4 C 0.071785 5 C -0.180063 6 C 0.105164 7 O -0.510070 8 C 0.150530 9 C -0.273710 10 C -0.466224 11 H 0.143331 12 H 0.141392 13 H 0.168294 14 H 0.158507 15 H 0.131522 16 C -0.266656 17 C -0.455419 18 H 0.144156 19 H 0.151389 20 H 0.147115 21 H 0.140946 22 H 0.141607 23 H 0.120613 24 H 0.139281 25 H 0.175982 26 C 0.597863 27 O -0.495102 28 O -0.478072 29 C -0.031374 30 C -0.461404 31 H 0.160036 32 H 0.162062 33 H 0.154407 34 H 0.161401 35 H 0.161847 36 H 0.155605 37 H 0.155183 38 H 0.124863 39 N -0.731767 40 H 0.318142 41 H 0.295752 42 H 0.176127 43 N -0.581576 44 H 0.320580 45 C 0.623093 46 O -0.533716 47 C -0.542192 48 H 0.184938 49 H 0.188288 50 H 0.148459 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.179401 2 C 0.148822 3 C -0.029364 4 C 0.071785 5 C -0.004080 6 C 0.244445 7 O -0.510070 8 C 0.271143 9 C 0.016319 10 C -0.013206 16 C 0.015897 17 C -0.012759 26 C 0.597863 27 O -0.495102 28 O -0.478072 29 C 0.291874 30 C 0.015101 39 N -0.117872 43 N -0.260997 45 C 0.623093 46 O -0.533716 47 C -0.020507 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 8713.7360 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4949 Y= -1.8815 Z= -0.7122 Tot= 2.5064 Quadrupole moment (field-independent basis, Debye-Ang): XX= -122.0936 YY= -133.1564 ZZ= -135.1664 XY= 6.6819 XZ= -12.4221 YZ= 7.8864 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.0452 YY= -3.0176 ZZ= -5.0276 XY= 6.6819 XZ= -12.4221 YZ= 7.8864 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -68.3224 YYY= -13.8065 ZZZ= -13.4854 XYY= 5.2816 XXY= -38.6299 XXZ= 4.8007 XZZ= -12.8683 YZZ= -10.4817 YYZ= 0.6228 XYZ= 11.5384 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6220.4707 YYYY= -3504.6007 ZZZZ= -868.3674 XXXY= -43.3107 XXXZ= -173.5642 YYYX= 22.2833 YYYZ= -50.3336 ZZZX= -41.2345 ZZZY= 2.1988 XXYY= -1745.0022 XXZZ= -1339.3992 YYZZ= -746.7331 XXYZ= 88.2220 YYXZ= -42.2455 ZZXY= -5.5139 N-N= 1.969145841018D+03 E-N=-6.352788464178D+03 KE= 1.027302011605D+03 1\1\GINC-COMPUTE-0-42\FOpt\RB3LYP\6-31G(d)\C16H28N2O4\BESSELMAN\21-Feb -2013\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C16H28O4N2 osel tamivir\\0,1\C,0.1001977205,0.0910801547,0.0060276947\C,0.004047017,0. 2247521366,1.5455408091\C,1.4271430285,0.1826618139,2.1404300182\C,2.3 627714598,1.135106488,1.4297209144\C,2.0797794304,1.6388241196,0.21809 66072\C,0.8383584653,1.3138671041,-0.5790928306\O,1.098107105,1.227683 7354,-1.9730795903\C,2.0152131478,0.2043052358,-2.4276002594\C,1.24956 97053,-0.7938228278,-3.3268671461\C,1.6569109345,-2.2615778418,-3.1421 021124\H,1.1213970715,-2.9029698759,-3.8512820404\H,2.7297998993,-2.41 77443515,-3.3003941616\H,1.4036557683,-2.6109584939,-2.1349087042\H,0. 185616022,-0.6866443929,-3.0962337341\H,1.3683095951,-0.4975853332,-4. 3783611924\C,3.1661209152,0.9282740242,-3.1414086872\C,4.2629265042,0. 0130091908,-3.6962091211\H,4.7090673957,-0.6037255215,-2.9062493632\H, 3.8830529461,-0.660662739,-4.4719685296\H,5.0672842062,0.6078626772,-4 .142966303\H,2.7305704689,1.5268593578,-3.9526597113\H,3.6116329987,1. 6408727101,-2.4368162429\H,2.4204903914,-0.3301353269,-1.5559607692\H, 0.1627491357,2.1821663616,-0.5091173086\H,2.7776469265,2.3350766538,-0 .2395449323\C,3.6485786991,1.555276354,2.0660515897\O,4.4547249467,2.3 252486495,1.580208862\O,3.8251065945,0.9632215589,3.2706238102\C,5.048 9509127,1.2990738579,3.9628247766\C,5.0447476703,0.5561243435,5.285457 8385\H,4.1894964463,0.8548877394,5.9002622951\H,4.9945129083,-0.525941 0773,5.1270824732\H,5.9622564829,0.7807906348,5.8401346194\H,5.8978728 86,1.0148116655,3.332595235\H,5.0894633009,2.3845835314,4.0984563174\H ,1.815696631,-0.8454764607,2.0822479894\H,1.3887686018,0.4243886029,3. 2090541754\H,-0.422459819,1.2145375648,1.7763131635\N,-0.9205402012,-0 .7706448478,2.0860006647\H,-0.6611282872,-1.7027382341,1.7643540949\H, -0.8717305774,-0.7720204945,3.1036291693\H,0.6710706231,-0.8166204916, -0.2138624189\N,-1.1863501392,-0.0969806521,-0.6390743372\H,-1.8018904 791,0.7018201625,-0.7113674502\C,-1.7176580371,-1.3430481274,-0.825083 8681\O,-1.0838581445,-2.3736168343,-0.6084831876\C,-3.1541087315,-1.37 23024407,-1.3198588664\H,-3.2645597749,-2.1907632553,-2.0348425548\H,- 3.814595581,-1.5781589342,-0.4698309373\H,-3.4708219408,-0.434679649,- 1.7879914877\\Version=EM64L-G09RevC.01\State=1-A\HF=-1036.9737768\RMSD =9.124e-09\RMSF=4.002e-06\Dipole=-0.2630926,0.2964591,0.9029144\Quadru pole=2.8763085,-10.4971084,7.6207999,-7.6675434,4.9667007,-0.1226838\P G=C01 [X(C16H28N2O4)]\\@ A MAN SHOULD NEVER BE ASHAMED TO OWN HE HAS BEEN IN THE WRONG WHICH IS BUT SAYING IN OTHER WORDS, THAT HE IS WISER TODAY THAN HE WAS YESTERDAY. -- JONATHAN SWIFT Job cpu time: 0 days 3 hours 53 minutes 27.1 seconds. File lengths (MBytes): RWF= 113 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 21 08:11:01 2013. 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=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=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=2,18=1,28=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: /tmp/webmo-5066/124303/Gau-25757.chk ---------------------- C16H28O4N2 oseltamivir ---------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.1001977205,0.0910801547,0.0060276947 C,0,0.004047017,0.2247521366,1.5455408091 C,0,1.4271430285,0.1826618139,2.1404300182 C,0,2.3627714598,1.135106488,1.4297209144 C,0,2.0797794304,1.6388241196,0.2180966072 C,0,0.8383584653,1.3138671041,-0.5790928306 O,0,1.098107105,1.2276837354,-1.9730795903 C,0,2.0152131478,0.2043052358,-2.4276002594 C,0,1.2495697053,-0.7938228278,-3.3268671461 C,0,1.6569109345,-2.2615778418,-3.1421021124 H,0,1.1213970715,-2.9029698759,-3.8512820404 H,0,2.7297998993,-2.4177443515,-3.3003941616 H,0,1.4036557683,-2.6109584939,-2.1349087042 H,0,0.185616022,-0.6866443929,-3.0962337341 H,0,1.3683095951,-0.4975853332,-4.3783611924 C,0,3.1661209152,0.9282740242,-3.1414086872 C,0,4.2629265042,0.0130091908,-3.6962091211 H,0,4.7090673957,-0.6037255215,-2.9062493632 H,0,3.8830529461,-0.660662739,-4.4719685296 H,0,5.0672842062,0.6078626772,-4.142966303 H,0,2.7305704689,1.5268593578,-3.9526597113 H,0,3.6116329987,1.6408727101,-2.4368162429 H,0,2.4204903914,-0.3301353269,-1.5559607692 H,0,0.1627491357,2.1821663616,-0.5091173086 H,0,2.7776469265,2.3350766538,-0.2395449323 C,0,3.6485786991,1.555276354,2.0660515897 O,0,4.4547249467,2.3252486495,1.580208862 O,0,3.8251065945,0.9632215589,3.2706238102 C,0,5.0489509127,1.2990738579,3.9628247766 C,0,5.0447476703,0.5561243435,5.2854578385 H,0,4.1894964463,0.8548877394,5.9002622951 H,0,4.9945129083,-0.5259410773,5.1270824732 H,0,5.9622564829,0.7807906348,5.8401346194 H,0,5.897872886,1.0148116655,3.332595235 H,0,5.0894633009,2.3845835314,4.0984563174 H,0,1.815696631,-0.8454764607,2.0822479894 H,0,1.3887686018,0.4243886029,3.2090541754 H,0,-0.422459819,1.2145375648,1.7763131635 N,0,-0.9205402012,-0.7706448478,2.0860006647 H,0,-0.6611282872,-1.7027382341,1.7643540949 H,0,-0.8717305774,-0.7720204945,3.1036291693 H,0,0.6710706231,-0.8166204916,-0.2138624189 N,0,-1.1863501392,-0.0969806521,-0.6390743372 H,0,-1.8018904791,0.7018201625,-0.7113674502 C,0,-1.7176580371,-1.3430481274,-0.8250838681 O,0,-1.0838581445,-2.3736168343,-0.6084831876 C,0,-3.1541087315,-1.3723024407,-1.3198588664 H,0,-3.2645597749,-2.1907632553,-2.0348425548 H,0,-3.814595581,-1.5781589342,-0.4698309373 H,0,-3.4708219408,-0.434679649,-1.7879914877 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5483 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5435 calculate D2E/DX2 analytically ! ! R3 R(1,42) 1.0946 calculate D2E/DX2 analytically ! ! R4 R(1,43) 1.4515 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.543 calculate D2E/DX2 analytically ! ! R6 R(2,38) 1.1022 calculate D2E/DX2 analytically ! ! R7 R(2,39) 1.4621 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5125 calculate D2E/DX2 analytically ! ! R9 R(3,36) 1.1006 calculate D2E/DX2 analytically ! ! R10 R(3,37) 1.0963 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.3423 calculate D2E/DX2 analytically ! ! R12 R(4,26) 1.4949 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.5107 calculate D2E/DX2 analytically ! ! R14 R(5,25) 1.0868 calculate D2E/DX2 analytically ! ! R15 R(6,7) 1.4206 calculate D2E/DX2 analytically ! ! R16 R(6,24) 1.1024 calculate D2E/DX2 analytically ! ! R17 R(7,8) 1.4474 calculate D2E/DX2 analytically ! ! R18 R(8,9) 1.5463 calculate D2E/DX2 analytically ! ! R19 R(8,16) 1.5357 calculate D2E/DX2 analytically ! ! R20 R(8,23) 1.0998 calculate D2E/DX2 analytically ! ! R21 R(9,10) 1.5344 calculate D2E/DX2 analytically ! ! R22 R(9,14) 1.0939 calculate D2E/DX2 analytically ! ! R23 R(9,15) 1.0989 calculate D2E/DX2 analytically ! ! R24 R(10,11) 1.0959 calculate D2E/DX2 analytically ! ! R25 R(10,12) 1.0957 calculate D2E/DX2 analytically ! ! R26 R(10,13) 1.0957 calculate D2E/DX2 analytically ! ! R27 R(16,17) 1.5325 calculate D2E/DX2 analytically ! ! R28 R(16,21) 1.0982 calculate D2E/DX2 analytically ! ! R29 R(16,22) 1.0967 calculate D2E/DX2 analytically ! ! R30 R(17,18) 1.097 calculate D2E/DX2 analytically ! ! R31 R(17,19) 1.0954 calculate D2E/DX2 analytically ! ! R32 R(17,20) 1.0956 calculate D2E/DX2 analytically ! ! R33 R(26,27) 1.216 calculate D2E/DX2 analytically ! ! R34 R(26,28) 1.3538 calculate D2E/DX2 analytically ! ! R35 R(28,29) 1.4456 calculate D2E/DX2 analytically ! ! R36 R(29,30) 1.517 calculate D2E/DX2 analytically ! ! R37 R(29,34) 1.0948 calculate D2E/DX2 analytically ! ! R38 R(29,35) 1.0947 calculate D2E/DX2 analytically ! ! R39 R(30,31) 1.0949 calculate D2E/DX2 analytically ! ! R40 R(30,32) 1.0947 calculate D2E/DX2 analytically ! ! R41 R(30,33) 1.0954 calculate D2E/DX2 analytically ! ! R42 R(39,40) 1.0196 calculate D2E/DX2 analytically ! ! R43 R(39,41) 1.0188 calculate D2E/DX2 analytically ! ! R44 R(43,44) 1.011 calculate D2E/DX2 analytically ! ! R45 R(43,45) 1.3673 calculate D2E/DX2 analytically ! ! R46 R(45,46) 1.2291 calculate D2E/DX2 analytically ! ! R47 R(45,47) 1.5196 calculate D2E/DX2 analytically ! ! R48 R(47,48) 1.0924 calculate D2E/DX2 analytically ! ! R49 R(47,49) 1.096 calculate D2E/DX2 analytically ! ! R50 R(47,50) 1.0948 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 109.7694 calculate D2E/DX2 analytically ! ! A2 A(2,1,42) 107.6815 calculate D2E/DX2 analytically ! ! A3 A(2,1,43) 113.4577 calculate D2E/DX2 analytically ! ! A4 A(6,1,42) 109.3519 calculate D2E/DX2 analytically ! ! A5 A(6,1,43) 110.9809 calculate D2E/DX2 analytically ! ! A6 A(42,1,43) 105.3997 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 108.8882 calculate D2E/DX2 analytically ! ! A8 A(1,2,38) 108.044 calculate D2E/DX2 analytically ! ! A9 A(1,2,39) 110.3675 calculate D2E/DX2 analytically ! ! A10 A(3,2,38) 107.4974 calculate D2E/DX2 analytically ! ! A11 A(3,2,39) 114.9697 calculate D2E/DX2 analytically ! ! A12 A(38,2,39) 106.814 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 111.8505 calculate D2E/DX2 analytically ! ! A14 A(2,3,36) 109.3106 calculate D2E/DX2 analytically ! ! A15 A(2,3,37) 109.7252 calculate D2E/DX2 analytically ! ! A16 A(4,3,36) 110.1825 calculate D2E/DX2 analytically ! ! A17 A(4,3,37) 109.9277 calculate D2E/DX2 analytically ! ! A18 A(36,3,37) 105.6555 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 122.0073 calculate D2E/DX2 analytically ! ! A20 A(3,4,26) 120.6003 calculate D2E/DX2 analytically ! ! A21 A(5,4,26) 117.3921 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 124.669 calculate D2E/DX2 analytically ! ! A23 A(4,5,25) 119.0191 calculate D2E/DX2 analytically ! ! A24 A(6,5,25) 116.3115 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 111.3063 calculate D2E/DX2 analytically ! ! A26 A(1,6,7) 114.2904 calculate D2E/DX2 analytically ! ! A27 A(1,6,24) 107.8682 calculate D2E/DX2 analytically ! ! A28 A(5,6,7) 112.3712 calculate D2E/DX2 analytically ! ! A29 A(5,6,24) 107.4991 calculate D2E/DX2 analytically ! ! A30 A(7,6,24) 102.834 calculate D2E/DX2 analytically ! ! A31 A(6,7,8) 117.8327 calculate D2E/DX2 analytically ! ! A32 A(7,8,9) 108.9823 calculate D2E/DX2 analytically ! ! A33 A(7,8,16) 106.7089 calculate D2E/DX2 analytically ! ! A34 A(7,8,23) 109.1587 calculate D2E/DX2 analytically ! ! A35 A(9,8,16) 113.8955 calculate D2E/DX2 analytically ! ! A36 A(9,8,23) 109.2495 calculate D2E/DX2 analytically ! ! A37 A(16,8,23) 108.7416 calculate D2E/DX2 analytically ! ! A38 A(8,9,10) 114.5807 calculate D2E/DX2 analytically ! ! A39 A(8,9,14) 107.2006 calculate D2E/DX2 analytically ! ! A40 A(8,9,15) 109.2059 calculate D2E/DX2 analytically ! ! A41 A(10,9,14) 109.0585 calculate D2E/DX2 analytically ! ! A42 A(10,9,15) 110.1462 calculate D2E/DX2 analytically ! ! A43 A(14,9,15) 106.2857 calculate D2E/DX2 analytically ! ! A44 A(9,10,11) 110.621 calculate D2E/DX2 analytically ! ! A45 A(9,10,12) 112.265 calculate D2E/DX2 analytically ! ! A46 A(9,10,13) 110.7525 calculate D2E/DX2 analytically ! ! A47 A(11,10,12) 107.5517 calculate D2E/DX2 analytically ! ! A48 A(11,10,13) 107.1732 calculate D2E/DX2 analytically ! ! A49 A(12,10,13) 108.2803 calculate D2E/DX2 analytically ! ! A50 A(8,16,17) 115.0308 calculate D2E/DX2 analytically ! ! A51 A(8,16,21) 107.6429 calculate D2E/DX2 analytically ! ! A52 A(8,16,22) 108.1886 calculate D2E/DX2 analytically ! ! A53 A(17,16,21) 109.9951 calculate D2E/DX2 analytically ! ! A54 A(17,16,22) 109.264 calculate D2E/DX2 analytically ! ! A55 A(21,16,22) 106.352 calculate D2E/DX2 analytically ! ! A56 A(16,17,18) 111.4777 calculate D2E/DX2 analytically ! ! A57 A(16,17,19) 112.0544 calculate D2E/DX2 analytically ! ! A58 A(16,17,20) 110.4133 calculate D2E/DX2 analytically ! ! A59 A(18,17,19) 107.7734 calculate D2E/DX2 analytically ! ! A60 A(18,17,20) 107.4751 calculate D2E/DX2 analytically ! ! A61 A(19,17,20) 107.4405 calculate D2E/DX2 analytically ! ! A62 A(4,26,27) 125.3167 calculate D2E/DX2 analytically ! ! A63 A(4,26,28) 111.5917 calculate D2E/DX2 analytically ! ! A64 A(27,26,28) 123.0906 calculate D2E/DX2 analytically ! ! A65 A(26,28,29) 115.776 calculate D2E/DX2 analytically ! ! A66 A(28,29,30) 107.5388 calculate D2E/DX2 analytically ! ! A67 A(28,29,34) 108.6925 calculate D2E/DX2 analytically ! ! A68 A(28,29,35) 108.7256 calculate D2E/DX2 analytically ! ! A69 A(30,29,34) 112.1399 calculate D2E/DX2 analytically ! ! A70 A(30,29,35) 112.192 calculate D2E/DX2 analytically ! ! A71 A(34,29,35) 107.4627 calculate D2E/DX2 analytically ! ! A72 A(29,30,31) 110.9842 calculate D2E/DX2 analytically ! ! A73 A(29,30,32) 110.9814 calculate D2E/DX2 analytically ! ! A74 A(29,30,33) 109.7982 calculate D2E/DX2 analytically ! ! A75 A(31,30,32) 108.3675 calculate D2E/DX2 analytically ! ! A76 A(31,30,33) 108.299 calculate D2E/DX2 analytically ! ! A77 A(32,30,33) 108.325 calculate D2E/DX2 analytically ! ! A78 A(2,39,40) 110.174 calculate D2E/DX2 analytically ! ! A79 A(2,39,41) 109.8672 calculate D2E/DX2 analytically ! ! A80 A(40,39,41) 107.5587 calculate D2E/DX2 analytically ! ! A81 A(1,43,44) 117.9733 calculate D2E/DX2 analytically ! ! A82 A(1,43,45) 121.5314 calculate D2E/DX2 analytically ! ! A83 A(44,43,45) 118.2757 calculate D2E/DX2 analytically ! ! A84 A(43,45,46) 122.668 calculate D2E/DX2 analytically ! ! A85 A(43,45,47) 115.4145 calculate D2E/DX2 analytically ! ! A86 A(46,45,47) 121.9175 calculate D2E/DX2 analytically ! ! A87 A(45,47,48) 108.8518 calculate D2E/DX2 analytically ! ! A88 A(45,47,49) 108.7094 calculate D2E/DX2 analytically ! ! A89 A(45,47,50) 113.3412 calculate D2E/DX2 analytically ! ! A90 A(48,47,49) 107.8169 calculate D2E/DX2 analytically ! ! A91 A(48,47,50) 109.4242 calculate D2E/DX2 analytically ! ! A92 A(49,47,50) 108.5518 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -64.5371 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,38) 51.9293 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,39) 168.3821 calculate D2E/DX2 analytically ! ! D4 D(42,1,2,3) 54.4204 calculate D2E/DX2 analytically ! ! D5 D(42,1,2,38) 170.8868 calculate D2E/DX2 analytically ! ! D6 D(42,1,2,39) -72.6604 calculate D2E/DX2 analytically ! ! D7 D(43,1,2,3) 170.6621 calculate D2E/DX2 analytically ! ! D8 D(43,1,2,38) -72.8715 calculate D2E/DX2 analytically ! ! D9 D(43,1,2,39) 43.5813 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 45.4429 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) 174.0682 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,24) -72.2568 calculate D2E/DX2 analytically ! ! D13 D(42,1,6,5) -72.4816 calculate D2E/DX2 analytically ! ! D14 D(42,1,6,7) 56.1437 calculate D2E/DX2 analytically ! ! D15 D(42,1,6,24) 169.8186 calculate D2E/DX2 analytically ! ! D16 D(43,1,6,5) 171.6617 calculate D2E/DX2 analytically ! ! D17 D(43,1,6,7) -59.713 calculate D2E/DX2 analytically ! ! D18 D(43,1,6,24) 53.9619 calculate D2E/DX2 analytically ! ! D19 D(2,1,43,44) 74.1231 calculate D2E/DX2 analytically ! ! D20 D(2,1,43,45) -88.6543 calculate D2E/DX2 analytically ! ! D21 D(6,1,43,44) -50.0223 calculate D2E/DX2 analytically ! ! D22 D(6,1,43,45) 147.2003 calculate D2E/DX2 analytically ! ! D23 D(42,1,43,44) -168.2998 calculate D2E/DX2 analytically ! ! D24 D(42,1,43,45) 28.9228 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) 49.3774 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,36) -72.9249 calculate D2E/DX2 analytically ! ! D27 D(1,2,3,37) 171.6456 calculate D2E/DX2 analytically ! ! D28 D(38,2,3,4) -67.4382 calculate D2E/DX2 analytically ! ! D29 D(38,2,3,36) 170.2595 calculate D2E/DX2 analytically ! ! D30 D(38,2,3,37) 54.83 calculate D2E/DX2 analytically ! ! D31 D(39,2,3,4) 173.7867 calculate D2E/DX2 analytically ! ! D32 D(39,2,3,36) 51.4844 calculate D2E/DX2 analytically ! ! D33 D(39,2,3,37) -63.9451 calculate D2E/DX2 analytically ! ! D34 D(1,2,39,40) 53.0928 calculate D2E/DX2 analytically ! ! D35 D(1,2,39,41) 171.4199 calculate D2E/DX2 analytically ! ! D36 D(3,2,39,40) -70.5349 calculate D2E/DX2 analytically ! ! D37 D(3,2,39,41) 47.7922 calculate D2E/DX2 analytically ! ! D38 D(38,2,39,40) 170.3089 calculate D2E/DX2 analytically ! ! D39 D(38,2,39,41) -71.364 calculate D2E/DX2 analytically ! ! D40 D(2,3,4,5) -17.6666 calculate D2E/DX2 analytically ! ! D41 D(2,3,4,26) 162.1079 calculate D2E/DX2 analytically ! ! D42 D(36,3,4,5) 104.1358 calculate D2E/DX2 analytically ! ! D43 D(36,3,4,26) -76.0897 calculate D2E/DX2 analytically ! ! D44 D(37,3,4,5) -139.8189 calculate D2E/DX2 analytically ! ! D45 D(37,3,4,26) 39.9556 calculate D2E/DX2 analytically ! ! D46 D(3,4,5,6) -0.9679 calculate D2E/DX2 analytically ! ! D47 D(3,4,5,25) 178.7818 calculate D2E/DX2 analytically ! ! D48 D(26,4,5,6) 179.2507 calculate D2E/DX2 analytically ! ! D49 D(26,4,5,25) -0.9995 calculate D2E/DX2 analytically ! ! D50 D(3,4,26,27) -179.1473 calculate D2E/DX2 analytically ! ! D51 D(3,4,26,28) 1.2066 calculate D2E/DX2 analytically ! ! D52 D(5,4,26,27) 0.6372 calculate D2E/DX2 analytically ! ! D53 D(5,4,26,28) -179.0088 calculate D2E/DX2 analytically ! ! D54 D(4,5,6,1) -13.42 calculate D2E/DX2 analytically ! ! D55 D(4,5,6,7) -143.0628 calculate D2E/DX2 analytically ! ! D56 D(4,5,6,24) 104.5028 calculate D2E/DX2 analytically ! ! D57 D(25,5,6,1) 166.8241 calculate D2E/DX2 analytically ! ! D58 D(25,5,6,7) 37.1813 calculate D2E/DX2 analytically ! ! D59 D(25,5,6,24) -75.2531 calculate D2E/DX2 analytically ! ! D60 D(1,6,7,8) -65.822 calculate D2E/DX2 analytically ! ! D61 D(5,6,7,8) 62.264 calculate D2E/DX2 analytically ! ! D62 D(24,6,7,8) 177.5579 calculate D2E/DX2 analytically ! ! D63 D(6,7,8,9) 116.0637 calculate D2E/DX2 analytically ! ! D64 D(6,7,8,16) -120.5346 calculate D2E/DX2 analytically ! ! D65 D(6,7,8,23) -3.1845 calculate D2E/DX2 analytically ! ! D66 D(7,8,9,10) -141.3337 calculate D2E/DX2 analytically ! ! D67 D(7,8,9,14) -20.1698 calculate D2E/DX2 analytically ! ! D68 D(7,8,9,15) 94.5824 calculate D2E/DX2 analytically ! ! D69 D(16,8,9,10) 99.6573 calculate D2E/DX2 analytically ! ! D70 D(16,8,9,14) -139.1788 calculate D2E/DX2 analytically ! ! D71 D(16,8,9,15) -24.4266 calculate D2E/DX2 analytically ! ! D72 D(23,8,9,10) -22.1421 calculate D2E/DX2 analytically ! ! D73 D(23,8,9,14) 99.0218 calculate D2E/DX2 analytically ! ! D74 D(23,8,9,15) -146.226 calculate D2E/DX2 analytically ! ! D75 D(7,8,16,17) 179.6137 calculate D2E/DX2 analytically ! ! D76 D(7,8,16,21) -57.3942 calculate D2E/DX2 analytically ! ! D77 D(7,8,16,22) 57.1547 calculate D2E/DX2 analytically ! ! D78 D(9,8,16,17) -60.0915 calculate D2E/DX2 analytically ! ! D79 D(9,8,16,21) 62.9006 calculate D2E/DX2 analytically ! ! D80 D(9,8,16,22) 177.4494 calculate D2E/DX2 analytically ! ! D81 D(23,8,16,17) 61.9884 calculate D2E/DX2 analytically ! ! D82 D(23,8,16,21) -175.0196 calculate D2E/DX2 analytically ! ! D83 D(23,8,16,22) -60.4707 calculate D2E/DX2 analytically ! ! D84 D(8,9,10,11) -176.49 calculate D2E/DX2 analytically ! ! D85 D(8,9,10,12) -56.3423 calculate D2E/DX2 analytically ! ! D86 D(8,9,10,13) 64.8282 calculate D2E/DX2 analytically ! ! D87 D(14,9,10,11) 63.3727 calculate D2E/DX2 analytically ! ! D88 D(14,9,10,12) -176.4796 calculate D2E/DX2 analytically ! ! D89 D(14,9,10,13) -55.3091 calculate D2E/DX2 analytically ! ! D90 D(15,9,10,11) -52.9076 calculate D2E/DX2 analytically ! ! D91 D(15,9,10,12) 67.24 calculate D2E/DX2 analytically ! ! D92 D(15,9,10,13) -171.5894 calculate D2E/DX2 analytically ! ! D93 D(8,16,17,18) -57.7535 calculate D2E/DX2 analytically ! ! D94 D(8,16,17,19) 63.1326 calculate D2E/DX2 analytically ! ! D95 D(8,16,17,20) -177.1435 calculate D2E/DX2 analytically ! ! D96 D(21,16,17,18) -179.4803 calculate D2E/DX2 analytically ! ! D97 D(21,16,17,19) -58.5942 calculate D2E/DX2 analytically ! ! D98 D(21,16,17,20) 61.1296 calculate D2E/DX2 analytically ! ! D99 D(22,16,17,18) 64.126 calculate D2E/DX2 analytically ! ! D100 D(22,16,17,19) -174.9879 calculate D2E/DX2 analytically ! ! D101 D(22,16,17,20) -55.2641 calculate D2E/DX2 analytically ! ! D102 D(4,26,28,29) 179.5382 calculate D2E/DX2 analytically ! ! D103 D(27,26,28,29) -0.1171 calculate D2E/DX2 analytically ! ! D104 D(26,28,29,30) 179.1972 calculate D2E/DX2 analytically ! ! D105 D(26,28,29,34) -59.1896 calculate D2E/DX2 analytically ! ! D106 D(26,28,29,35) 57.5021 calculate D2E/DX2 analytically ! ! D107 D(28,29,30,31) -60.6055 calculate D2E/DX2 analytically ! ! D108 D(28,29,30,32) 59.9617 calculate D2E/DX2 analytically ! ! D109 D(28,29,30,33) 179.6934 calculate D2E/DX2 analytically ! ! D110 D(34,29,30,31) 179.958 calculate D2E/DX2 analytically ! ! D111 D(34,29,30,32) -59.4749 calculate D2E/DX2 analytically ! ! D112 D(34,29,30,33) 60.2569 calculate D2E/DX2 analytically ! ! D113 D(35,29,30,31) 58.9026 calculate D2E/DX2 analytically ! ! D114 D(35,29,30,32) 179.4698 calculate D2E/DX2 analytically ! ! D115 D(35,29,30,33) -60.7985 calculate D2E/DX2 analytically ! ! D116 D(1,43,45,46) -8.818 calculate D2E/DX2 analytically ! ! D117 D(1,43,45,47) 171.1385 calculate D2E/DX2 analytically ! ! D118 D(44,43,45,46) -171.5453 calculate D2E/DX2 analytically ! ! D119 D(44,43,45,47) 8.4112 calculate D2E/DX2 analytically ! ! D120 D(43,45,47,48) 141.8795 calculate D2E/DX2 analytically ! ! D121 D(43,45,47,49) -100.9274 calculate D2E/DX2 analytically ! ! D122 D(43,45,47,50) 19.8693 calculate D2E/DX2 analytically ! ! D123 D(46,45,47,48) -38.1636 calculate D2E/DX2 analytically ! ! D124 D(46,45,47,49) 79.0294 calculate D2E/DX2 analytically ! ! D125 D(46,45,47,50) -160.1738 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 0.100198 0.091080 0.006028 2 6 0 0.004047 0.224752 1.545541 3 6 0 1.427143 0.182662 2.140430 4 6 0 2.362771 1.135106 1.429721 5 6 0 2.079779 1.638824 0.218097 6 6 0 0.838358 1.313867 -0.579093 7 8 0 1.098107 1.227684 -1.973080 8 6 0 2.015213 0.204305 -2.427600 9 6 0 1.249570 -0.793823 -3.326867 10 6 0 1.656911 -2.261578 -3.142102 11 1 0 1.121397 -2.902970 -3.851282 12 1 0 2.729800 -2.417744 -3.300394 13 1 0 1.403656 -2.610958 -2.134909 14 1 0 0.185616 -0.686644 -3.096234 15 1 0 1.368310 -0.497585 -4.378361 16 6 0 3.166121 0.928274 -3.141409 17 6 0 4.262927 0.013009 -3.696209 18 1 0 4.709067 -0.603726 -2.906249 19 1 0 3.883053 -0.660663 -4.471969 20 1 0 5.067284 0.607863 -4.142966 21 1 0 2.730570 1.526859 -3.952660 22 1 0 3.611633 1.640873 -2.436816 23 1 0 2.420490 -0.330135 -1.555961 24 1 0 0.162749 2.182166 -0.509117 25 1 0 2.777647 2.335077 -0.239545 26 6 0 3.648579 1.555276 2.066052 27 8 0 4.454725 2.325249 1.580209 28 8 0 3.825107 0.963222 3.270624 29 6 0 5.048951 1.299074 3.962825 30 6 0 5.044748 0.556124 5.285458 31 1 0 4.189496 0.854888 5.900262 32 1 0 4.994513 -0.525941 5.127082 33 1 0 5.962256 0.780791 5.840135 34 1 0 5.897873 1.014812 3.332595 35 1 0 5.089463 2.384584 4.098456 36 1 0 1.815697 -0.845476 2.082248 37 1 0 1.388769 0.424389 3.209054 38 1 0 -0.422460 1.214538 1.776313 39 7 0 -0.920540 -0.770645 2.086001 40 1 0 -0.661128 -1.702738 1.764354 41 1 0 -0.871731 -0.772020 3.103629 42 1 0 0.671071 -0.816620 -0.213862 43 7 0 -1.186350 -0.096981 -0.639074 44 1 0 -1.801890 0.701820 -0.711367 45 6 0 -1.717658 -1.343048 -0.825084 46 8 0 -1.083858 -2.373617 -0.608483 47 6 0 -3.154109 -1.372302 -1.319859 48 1 0 -3.264560 -2.190763 -2.034843 49 1 0 -3.814596 -1.578159 -0.469831 50 1 0 -3.470822 -0.434680 -1.787991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548294 0.000000 3 C 2.514924 1.543006 0.000000 4 C 2.869866 2.530956 1.512501 0.000000 5 C 2.521751 2.840840 2.498341 1.342330 0.000000 6 C 1.543520 2.529094 3.003681 2.528067 1.510706 7 O 2.490895 3.818839 4.256912 3.631391 2.435974 8 C 3.098814 4.453208 4.605778 3.983229 3.010270 9 C 3.634872 5.131197 5.556653 5.252154 4.378788 10 C 4.227183 5.557679 5.825139 5.739100 5.165548 11 H 4.988589 6.336940 6.746497 6.762844 6.173025 12 H 4.913393 6.155940 6.169408 5.927179 5.409071 13 H 3.685597 4.852408 5.107190 5.259229 4.904532 14 H 3.199403 4.733887 5.451580 5.342569 4.469949 15 H 4.601902 6.121732 6.554452 6.114610 5.118384 16 C 4.472934 5.697469 5.610508 4.645791 3.601568 17 C 5.571442 6.757132 6.491287 5.580757 4.767724 18 H 5.495980 6.530086 6.071112 5.227741 4.658725 19 H 5.909954 7.213949 7.103978 6.353423 5.525952 20 H 6.492547 7.625107 7.274097 6.216689 5.385809 21 H 4.965031 6.273725 6.374287 5.409137 4.222709 22 H 4.549673 5.556909 5.277268 4.094577 3.065150 23 H 2.828602 3.970694 3.861736 3.326343 2.672109 24 H 2.154514 2.842231 3.552015 3.113764 2.121100 25 H 3.502079 3.915719 3.481527 2.097260 1.086841 26 C 4.356441 3.914567 2.612351 1.494911 2.425500 27 O 5.141154 4.921567 3.751104 2.411505 2.822569 28 O 5.029231 4.256964 2.763483 2.357306 3.580576 29 C 6.450244 5.696357 4.205353 3.695817 4.791075 30 C 7.248257 6.285336 4.808091 4.732328 5.970044 31 H 7.214414 6.072780 4.713685 4.837477 6.111667 32 H 7.110572 6.188354 4.706202 4.832766 6.105737 33 H 8.299171 7.365662 5.883267 5.703822 6.886012 34 H 6.747768 6.209263 4.701187 4.016509 4.966622 35 H 6.848423 6.086354 4.700523 4.014747 4.967046 36 H 2.851450 2.171524 1.100649 2.155874 3.117138 37 H 3.468557 2.173611 1.096295 2.149379 3.301239 38 H 2.160842 1.102197 2.149041 2.807837 2.978130 39 N 2.471996 1.462113 2.534437 3.852626 4.277444 40 H 2.624712 2.050745 2.838493 4.160446 4.590155 41 H 3.359274 2.046505 2.669081 4.111095 4.780155 42 H 1.094609 2.150553 2.667003 3.061447 2.863609 43 N 1.451458 2.508605 3.825466 4.288848 3.796757 44 H 2.122640 2.929614 4.339232 4.702808 4.099907 45 C 2.460096 3.322970 4.583867 5.279706 4.939668 46 O 2.802560 3.546107 4.516216 5.323971 5.176052 47 C 3.806570 4.553575 5.948057 6.654567 6.231033 48 H 4.549017 5.416424 6.714024 7.398072 6.950067 49 H 4.282337 4.679128 6.114718 7.009277 6.750250 50 H 4.030770 4.860247 6.309015 6.844612 6.255636 6 7 8 9 10 6 C 0.000000 7 O 1.420597 0.000000 8 C 2.456236 1.447403 0.000000 9 C 3.487365 2.437657 1.546335 0.000000 10 C 4.474690 3.722072 2.592195 1.534396 0.000000 11 H 5.345002 4.537674 3.532837 2.177140 1.095945 12 H 4.990787 4.208721 2.854391 2.197477 1.095689 13 H 4.259622 3.854183 2.895752 2.178644 1.095739 14 H 3.280871 2.399743 2.142029 1.093927 2.155743 15 H 4.242246 2.972363 2.171774 1.098861 2.173315 16 C 3.483191 2.394018 1.535657 2.583250 3.528862 17 C 4.810022 3.802722 2.588084 3.141291 3.503155 18 H 4.906649 4.154985 2.852870 3.490155 3.481345 19 H 5.321975 4.191208 2.901110 2.874756 3.047488 20 H 5.575253 4.565846 3.524270 4.147973 4.567939 21 H 3.873859 2.583250 2.141656 2.823215 4.020200 22 H 3.353971 2.589129 2.147642 3.507032 4.421254 23 H 2.481966 2.085542 1.099833 2.173056 2.613306 24 H 1.102401 1.982200 3.320261 4.239977 5.376987 25 H 2.217882 2.655620 3.147869 4.653664 5.550686 26 C 3.866834 4.788194 4.968492 6.352723 6.757217 27 O 4.331695 5.009730 5.148995 6.639354 7.153109 28 O 4.885073 5.916324 6.026726 7.297087 7.498230 29 C 6.193410 7.130864 7.158185 8.482637 8.640843 30 C 7.256779 8.289350 8.294162 9.507780 9.510029 31 H 7.309092 8.466710 8.631573 9.823509 9.893973 32 H 7.295132 8.286705 8.153694 9.250169 9.084681 33 H 8.230734 9.214444 9.179702 10.427020 10.415017 34 H 6.402298 7.157741 6.993699 8.320236 8.404891 35 H 6.410756 7.357506 7.536182 8.943292 9.262555 36 H 3.563803 4.610706 4.634715 5.438906 5.415200 37 H 3.929909 5.252074 5.675627 6.649939 6.900978 38 H 2.673475 4.046016 4.963437 5.733380 6.371654 39 N 3.813350 4.954229 5.471907 5.831728 6.016577 40 H 4.103671 5.064651 5.326547 5.513386 5.455174 41 H 4.564841 5.801039 6.315232 6.771386 6.900867 42 H 2.168030 2.730638 2.783818 3.166383 3.410919 43 N 2.468508 2.958556 3.679620 3.693714 4.362885 44 H 2.713487 3.206000 4.214648 4.288263 5.162703 45 C 3.694987 3.981845 4.347032 3.919823 4.195234 46 O 4.158524 4.426337 4.422568 3.915386 3.734112 47 C 4.868679 5.026725 5.516763 4.873921 5.220852 48 H 5.588880 5.542784 5.810905 4.898789 5.044989 49 H 5.479574 5.853816 6.402867 5.867164 6.127437 50 H 4.804986 4.865472 5.560034 4.977873 5.609351 11 12 13 14 15 11 H 0.000000 12 H 1.768016 0.000000 13 H 1.763768 1.776048 0.000000 14 H 2.521484 3.084033 2.471993 0.000000 15 H 2.474804 2.588953 3.082316 1.754525 0.000000 16 C 4.400369 3.378090 4.079889 3.390193 2.606770 17 C 4.289078 2.900984 4.183096 4.180185 3.017424 18 H 4.364744 2.713580 3.943310 4.528199 3.652265 19 H 3.611085 2.406224 3.925928 3.945169 2.521763 20 H 5.289712 3.915106 5.274019 5.157721 3.867795 21 H 4.714139 3.998168 4.710250 3.479922 2.476964 22 H 5.371079 4.242142 4.800456 4.194015 3.657198 23 H 3.684511 2.738034 2.563452 2.737554 3.016798 24 H 6.160169 5.961556 5.211247 3.863129 4.858548 25 H 6.574568 5.653353 5.472067 4.900010 5.209607 26 C 7.827991 6.740014 6.328132 6.608140 7.137529 27 O 8.242963 7.020800 6.890375 7.011840 7.280035 28 O 8.542776 7.470536 6.917945 7.516969 8.165585 29 C 9.702738 8.482190 8.109185 8.799171 9.292496 30 C 10.527964 9.376552 8.851542 9.767722 10.393070 31 H 10.891618 9.873850 9.183516 9.967162 10.744225 32 H 10.062918 8.929177 8.365290 9.527552 10.173673 33 H 11.442359 10.209244 9.792146 10.741584 11.276358 34 H 9.474800 8.112686 7.952220 8.766680 9.069903 35 H 10.339348 9.130901 8.797469 9.232753 9.695892 36 H 6.318395 5.681588 4.590328 5.431304 6.485419 37 H 7.809683 7.228347 6.145852 6.514494 7.643254 38 H 7.141932 6.993080 5.767736 5.265545 6.634624 39 N 6.630810 6.712017 5.157976 5.299641 6.863044 40 H 6.012763 6.136881 4.504714 5.037334 6.580575 41 H 7.542168 7.529339 6.000113 6.289958 7.814939 42 H 4.217401 4.040871 2.728873 2.925854 4.234498 43 N 4.849490 5.273026 3.907139 2.875348 4.546321 44 H 5.603498 6.080375 4.824572 3.400824 4.993554 45 C 4.432997 5.202116 3.614670 3.035035 4.781609 46 O 3.957159 4.668224 2.928145 3.262873 4.872843 47 C 5.199134 6.295701 4.792890 3.844398 5.529180 48 H 4.800345 6.130701 4.688157 3.910580 5.460990 49 H 6.128080 7.179562 5.573985 4.867698 6.580787 50 H 5.606969 6.683384 5.349493 3.891596 5.489186 16 17 18 19 20 16 C 0.000000 17 C 1.532480 0.000000 18 H 2.187009 1.097014 0.000000 19 H 2.192966 1.095418 1.771163 0.000000 20 H 2.172603 1.095643 1.767975 1.766296 0.000000 21 H 1.098243 2.169245 3.090116 2.526490 2.518135 22 H 1.096690 2.158748 2.542233 3.084247 2.469206 23 H 2.157129 2.844817 2.671276 3.278939 3.818109 24 H 4.185863 5.627988 5.846062 6.134047 6.303789 25 H 3.248202 4.421151 4.413418 5.301866 4.843801 26 C 5.267214 5.996637 5.523559 6.907320 6.439116 27 O 5.089765 5.764011 5.363943 6.772837 6.006611 28 O 6.445901 7.044952 6.433543 7.911264 7.525331 29 C 7.358850 7.805933 7.135849 8.737598 8.135229 30 C 8.641748 9.031974 8.280217 9.901388 9.428593 31 H 9.099698 9.633609 8.941597 10.486848 10.084541 32 H 8.592189 8.869958 8.038778 9.664123 9.339412 33 H 9.407882 9.716947 8.943523 10.617926 10.024629 34 H 7.027281 7.285654 6.554091 8.232735 7.532563 35 H 7.631234 8.189282 7.624998 9.175028 8.430793 36 H 5.679474 6.333759 5.771927 6.875018 7.172051 37 H 6.613718 7.490840 7.034084 8.148429 8.222977 38 H 6.094575 7.303767 7.180880 7.816319 8.095876 39 N 6.849302 7.804895 7.526148 8.129795 8.749534 40 H 6.755484 7.550355 7.201484 7.786349 8.546930 41 H 7.628614 8.556797 8.203187 8.944834 9.470434 42 H 4.223797 5.071139 4.857951 5.335974 6.065781 43 N 5.124142 6.249223 6.336625 6.380256 7.202916 44 H 5.535117 6.794538 6.993892 6.951048 7.679210 45 C 5.863068 6.771236 6.795634 6.718138 7.800631 46 O 5.948152 6.619527 6.478444 6.521575 7.695346 47 C 6.968213 7.910660 8.058343 7.743634 8.915284 48 H 7.232326 8.017469 8.176599 7.705138 9.038590 49 H 7.883523 8.842381 8.918435 8.724259 9.856896 50 H 6.909297 7.978257 8.257703 7.831620 8.918075 21 22 23 24 25 21 H 0.000000 22 H 1.757001 0.000000 23 H 3.047744 2.465684 0.000000 24 H 4.345241 3.987960 3.536232 0.000000 25 H 3.800349 2.450603 2.993972 2.633200 0.000000 26 C 6.088385 4.503833 4.264030 4.378983 2.585031 27 O 5.850023 4.161210 4.585274 4.775648 2.474710 28 O 7.327450 5.751491 5.190533 5.402326 3.911578 29 C 8.251162 6.567961 6.326146 6.682296 4.887948 30 C 9.572908 7.928683 7.380867 7.749518 6.231378 31 H 9.982990 8.393961 7.754284 7.684823 6.471593 32 H 9.580248 7.988742 7.164286 7.902312 6.473068 33 H 10.339209 8.647143 8.275294 8.712700 7.037048 34 H 7.960461 6.237384 6.148093 7.000937 4.923322 35 H 8.433299 6.741430 6.816564 6.748572 4.915811 36 H 6.548670 5.461617 3.723965 4.314398 4.053639 37 H 7.369262 6.188442 4.933470 4.291585 4.180018 38 H 6.546776 5.848600 4.644613 2.549896 3.944613 39 N 7.421223 6.841921 4.961897 4.077652 5.360061 40 H 7.390411 6.861928 4.733382 4.576017 5.669633 41 H 8.249402 7.524569 5.722391 4.780095 5.843699 42 H 4.869501 4.430316 2.257956 3.055861 3.790979 43 N 5.381354 5.410421 3.728852 2.651692 4.667740 44 H 5.632927 5.758926 4.427953 2.468226 4.884906 45 C 6.148564 6.316867 4.322551 4.007855 5.837741 46 O 6.398992 6.442559 4.165812 4.724306 6.100748 47 C 7.068679 7.490132 5.676091 4.928803 7.077956 48 H 7.310289 7.881944 6.000922 5.761666 7.759806 49 H 8.038062 8.329470 6.450856 5.473652 7.669687 50 H 6.854976 7.408783 5.896807 4.656849 7.008038 26 27 28 29 30 26 C 0.000000 27 O 1.216048 0.000000 28 O 1.353767 2.260319 0.000000 29 C 2.371588 2.661390 1.445591 0.000000 30 C 3.648585 4.148108 2.390148 1.517020 0.000000 31 H 3.935011 4.571123 2.656975 2.165555 1.094851 32 H 3.938644 4.582681 2.651708 2.165442 1.094747 33 H 4.494067 4.775455 3.347100 2.151055 1.095429 34 H 2.637339 2.621217 2.074334 1.094835 2.179883 35 H 2.625751 2.597688 2.074650 1.094700 2.180421 36 H 3.020486 4.155720 2.953194 4.311566 4.759392 37 H 2.773464 3.958092 2.495972 3.837992 4.206541 38 H 4.095535 5.005903 4.509761 5.892734 6.529775 39 N 5.127100 6.223653 5.189488 6.590981 6.897935 40 H 5.411031 6.513873 5.431620 6.815362 7.075143 41 H 5.189034 6.347048 5.009913 6.331044 6.444304 42 H 4.437280 5.235081 5.025677 6.409892 7.159330 43 N 5.781366 6.527951 6.443948 7.874352 8.622831 44 H 6.176573 6.857994 6.898383 8.314975 9.102725 45 C 6.749477 7.572328 7.267458 8.700108 9.309979 46 O 6.707108 7.585882 7.090832 8.485096 8.993427 47 C 8.143197 8.942965 8.673906 10.115987 10.703751 48 H 8.868012 9.646259 9.399945 10.828917 11.409504 49 H 8.482222 9.371281 8.877762 10.319368 10.778055 50 H 8.336632 9.043023 8.987452 10.424218 11.114419 31 32 33 34 35 31 H 0.000000 32 H 1.775541 0.000000 33 H 1.775326 1.775533 0.000000 34 H 3.088210 2.531830 2.519259 0.000000 35 H 2.529113 3.088404 2.523363 1.765317 0.000000 36 H 4.806599 4.413388 5.827557 4.657059 5.021547 37 H 3.907942 4.193251 5.288327 4.549273 4.281185 38 H 6.197293 6.603069 7.580724 6.512182 6.094477 39 N 6.580534 6.655517 7.992081 7.157696 7.079943 40 H 6.868460 6.684240 8.163892 7.270829 7.431254 41 H 6.006996 6.210292 7.523501 7.005193 6.818333 42 H 7.249537 6.877670 8.197515 6.576547 6.954566 43 N 8.518727 8.463784 9.687787 8.197345 8.245495 44 H 8.923777 9.043561 10.159252 8.702756 8.570697 45 C 9.217140 9.008284 10.388307 8.991224 9.190940 46 O 8.977487 8.559043 10.058961 8.703914 9.105254 47 C 10.536558 10.424942 11.790226 10.453804 10.555985 48 H 11.305080 11.057897 12.489177 11.092127 11.328762 49 H 10.514908 10.489661 11.872959 10.747743 10.763589 50 H 10.929442 10.931078 12.192155 10.774687 10.764618 36 37 38 39 40 36 H 0.000000 37 H 1.750576 0.000000 38 H 3.057221 2.440826 0.000000 39 N 2.737262 2.832360 2.070010 0.000000 40 H 2.640192 3.288450 2.927047 1.019583 0.000000 41 H 2.875914 2.559759 2.431054 1.018799 1.644459 42 H 2.565760 3.711004 3.046672 2.797268 2.544268 43 N 4.120452 4.659523 2.852666 2.819665 2.937820 44 H 4.825490 5.062310 2.890374 3.281798 3.634892 45 C 4.602690 5.389619 3.871182 3.072044 2.819720 46 O 4.240597 5.340066 4.358848 3.139496 2.501826 47 C 6.045729 6.661598 4.872364 4.117123 3.979511 48 H 6.676019 7.482709 5.847950 4.948991 4.631406 49 H 6.224960 6.679775 4.934663 3.944605 3.866712 50 H 6.564662 7.023111 4.971589 4.650228 4.703351 41 42 43 44 45 41 H 0.000000 42 H 3.658958 0.000000 43 N 3.816084 2.036835 0.000000 44 H 4.194234 2.944267 1.011039 0.000000 45 C 4.059120 2.521258 1.367323 2.049759 0.000000 46 O 4.048443 2.379020 2.279147 3.159821 1.229101 47 C 5.013665 4.020449 2.441718 2.549655 1.519555 48 H 5.843146 4.549002 3.263595 3.501146 2.138935 49 H 4.698929 4.557045 3.021623 3.050840 2.139773 50 H 5.549507 4.447363 2.579314 2.288249 2.196795 46 47 48 49 50 46 O 0.000000 47 C 2.407202 0.000000 48 H 2.612163 1.092373 0.000000 49 H 2.847614 1.095978 1.768357 0.000000 50 H 3.293678 1.094802 1.785304 1.778559 0.000000 Stoichiometry C16H28N2O4 Framework group C1[X(C16H28N2O4)] Deg. of freedom 144 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.969529 -1.028274 -0.430319 2 6 0 -0.141040 -2.107029 -0.442008 3 6 0 -1.438095 -1.494808 0.126939 4 6 0 -1.767207 -0.169308 -0.522980 5 6 0 -0.850660 0.535991 -1.204408 6 6 0 0.590499 0.121618 -1.387680 7 8 0 1.480069 1.228648 -1.352386 8 6 0 1.549718 2.000911 -0.130201 9 6 0 2.970250 1.870818 0.466721 10 6 0 3.012385 1.765359 1.996909 11 1 0 4.048323 1.738836 2.353591 12 1 0 2.516374 2.611588 2.485176 13 1 0 2.529761 0.841877 2.335876 14 1 0 3.421927 0.973253 0.034239 15 1 0 3.583352 2.717781 0.128704 16 6 0 1.157456 3.440250 -0.494447 17 6 0 1.159088 4.428821 0.676544 18 1 0 0.485101 4.102816 1.478356 19 1 0 2.157907 4.552580 1.108962 20 1 0 0.820778 5.416276 0.343509 21 1 0 1.845873 3.784777 -1.277722 22 1 0 0.159321 3.418610 -0.948304 23 1 0 0.816828 1.606040 0.588535 24 1 0 0.700372 -0.247979 -2.420450 25 1 0 -1.145229 1.473318 -1.669026 26 6 0 -3.145182 0.402714 -0.429518 27 8 0 -3.506897 1.450317 -0.929981 28 8 0 -3.965549 -0.390588 0.298737 29 6 0 -5.322006 0.083780 0.456004 30 6 0 -6.074320 -0.946483 1.276937 31 1 0 -6.088522 -1.917024 0.770430 32 1 0 -5.612018 -1.077452 2.260601 33 1 0 -7.109593 -0.619920 1.423670 34 1 0 -5.296820 1.062851 0.945339 35 1 0 -5.762648 0.223709 -0.536278 36 1 0 -1.334085 -1.368614 1.215371 37 1 0 -2.269752 -2.195553 -0.011502 38 1 0 -0.337356 -2.383563 -1.490735 39 7 0 0.318841 -3.318185 0.235773 40 1 0 0.667527 -3.089586 1.166208 41 1 0 -0.458001 -3.967423 0.349607 42 1 0 1.045437 -0.640313 0.590412 43 7 0 2.286788 -1.551726 -0.742656 44 1 0 2.484557 -1.795589 -1.703706 45 6 0 3.112084 -2.039419 0.232339 46 8 0 2.864657 -1.922602 1.430598 47 6 0 4.364587 -2.741780 -0.264626 48 1 0 5.195777 -2.492732 0.398984 49 1 0 4.205233 -3.824764 -0.210604 50 1 0 4.629413 -2.479593 -1.294051 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3315027 0.1743862 0.1301993 Standard basis: 6-31G(d) (6D, 7F) There are 386 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 386 basis functions, 728 primitive gaussians, 386 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1969.1458410178 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 386 RedAO= T NBF= 386 NBsUse= 386 1.00D-06 NBFU= 386 Initial guess read from the checkpoint file: /tmp/webmo-5066/124303/Gau-25757.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) 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) = -1036.97377680 A.U. after 1 cycles Convg = 0.7580D-08 -V/T = 2.0094 Range of M.O.s used for correlation: 1 386 NBasis= 386 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 386 NOA= 85 NOB= 85 NVA= 301 NVB= 301 PrsmSu: requested number of processors reduced to: 2 ShMem 1 Linda. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 3 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=5. 153 vectors produced by pass 0 Test12= 2.56D-14 1.00D-09 XBig12= 1.54D+02 5.03D+00. AX will form 51 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.56D-14 1.00D-09 XBig12= 2.61D+01 1.17D+00. 151 vectors produced by pass 2 Test12= 2.56D-14 1.00D-09 XBig12= 1.62D-01 4.04D-02. 150 vectors produced by pass 3 Test12= 2.56D-14 1.00D-09 XBig12= 4.70D-04 1.80D-03. 150 vectors produced by pass 4 Test12= 2.56D-14 1.00D-09 XBig12= 5.57D-07 4.99D-05. 82 vectors produced by pass 5 Test12= 2.56D-14 1.00D-09 XBig12= 4.59D-10 1.42D-06. 4 vectors produced by pass 6 Test12= 2.56D-14 1.00D-09 XBig12= 3.78D-13 5.15D-08. 3 vectors produced by pass 7 Test12= 2.56D-14 1.00D-09 XBig12= 3.88D-16 1.78D-09. Inverted reduced A of dimension 846 with in-core refinement. Isotropic polarizability for W= 0.000000 193.82 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19191 -19.14217 -19.13197 -19.10605 -14.35674 Alpha occ. eigenvalues -- -14.31215 -10.31405 -10.28450 -10.25089 -10.24589 Alpha occ. eigenvalues -- -10.22790 -10.22599 -10.22244 -10.20942 -10.20203 Alpha occ. eigenvalues -- -10.19417 -10.18960 -10.18843 -10.17452 -10.17184 Alpha occ. eigenvalues -- -10.16951 -10.16386 -1.09956 -1.02806 -1.02234 Alpha occ. eigenvalues -- -1.01024 -0.92550 -0.88384 -0.83318 -0.79500 Alpha occ. eigenvalues -- -0.77829 -0.75776 -0.73959 -0.72997 -0.72150 Alpha occ. eigenvalues -- -0.67399 -0.66330 -0.62471 -0.61071 -0.60502 Alpha occ. eigenvalues -- -0.59173 -0.57771 -0.56234 -0.53499 -0.52502 Alpha occ. eigenvalues -- -0.50382 -0.49377 -0.48991 -0.48240 -0.46901 Alpha occ. eigenvalues -- -0.46778 -0.45665 -0.44815 -0.43821 -0.43587 Alpha occ. eigenvalues -- -0.43340 -0.42050 -0.41950 -0.41488 -0.40429 Alpha occ. eigenvalues -- -0.40358 -0.39971 -0.39634 -0.39143 -0.39078 Alpha occ. eigenvalues -- -0.37758 -0.37481 -0.36840 -0.36584 -0.36114 Alpha occ. eigenvalues -- -0.35580 -0.35147 -0.34552 -0.34291 -0.33720 Alpha occ. eigenvalues -- -0.32385 -0.31256 -0.30228 -0.30046 -0.27586 Alpha occ. eigenvalues -- -0.26601 -0.25246 -0.24692 -0.24191 -0.23284 Alpha virt. eigenvalues -- -0.04362 0.02924 0.06945 0.07731 0.08260 Alpha virt. eigenvalues -- 0.09110 0.09784 0.10259 0.11376 0.11891 Alpha virt. eigenvalues -- 0.12649 0.13130 0.13500 0.13924 0.14134 Alpha virt. eigenvalues -- 0.14719 0.15092 0.15652 0.15772 0.15896 Alpha virt. eigenvalues -- 0.16177 0.16824 0.16999 0.17720 0.18056 Alpha virt. eigenvalues -- 0.18609 0.18818 0.18929 0.19389 0.19573 Alpha virt. eigenvalues -- 0.20623 0.21142 0.22020 0.22650 0.22995 Alpha virt. eigenvalues -- 0.23473 0.24017 0.24593 0.25296 0.25807 Alpha virt. eigenvalues -- 0.25955 0.26796 0.27114 0.29163 0.30153 Alpha virt. eigenvalues -- 0.30578 0.31112 0.32275 0.35138 0.37910 Alpha virt. eigenvalues -- 0.39660 0.41029 0.43775 0.50534 0.51012 Alpha virt. eigenvalues -- 0.51736 0.52536 0.52786 0.52891 0.53629 Alpha virt. eigenvalues -- 0.53655 0.54379 0.54528 0.55064 0.55406 Alpha virt. eigenvalues -- 0.56104 0.56341 0.57245 0.58127 0.58402 Alpha virt. eigenvalues -- 0.59888 0.60740 0.61308 0.62041 0.62607 Alpha virt. eigenvalues -- 0.63312 0.64341 0.65635 0.66136 0.66880 Alpha virt. eigenvalues -- 0.67308 0.68000 0.69621 0.70025 0.70328 Alpha virt. eigenvalues -- 0.70779 0.70868 0.71841 0.73053 0.73647 Alpha virt. eigenvalues -- 0.75111 0.75472 0.76118 0.77898 0.79820 Alpha virt. eigenvalues -- 0.81140 0.81651 0.82184 0.83076 0.84530 Alpha virt. eigenvalues -- 0.84823 0.85223 0.85546 0.86438 0.86752 Alpha virt. eigenvalues -- 0.87690 0.88168 0.88377 0.88919 0.89401 Alpha virt. eigenvalues -- 0.89702 0.89997 0.90351 0.90727 0.91015 Alpha virt. eigenvalues -- 0.91441 0.91894 0.92710 0.92927 0.93818 Alpha virt. eigenvalues -- 0.94222 0.95101 0.95164 0.95945 0.97056 Alpha virt. eigenvalues -- 0.97442 0.97699 0.98369 0.99426 1.00652 Alpha virt. eigenvalues -- 1.01312 1.02155 1.02286 1.03332 1.04151 Alpha virt. eigenvalues -- 1.04718 1.06915 1.08419 1.09625 1.12257 Alpha virt. eigenvalues -- 1.13553 1.14109 1.15860 1.16111 1.17061 Alpha virt. eigenvalues -- 1.20580 1.21953 1.23405 1.25447 1.27113 Alpha virt. eigenvalues -- 1.28786 1.29110 1.30287 1.33594 1.34729 Alpha virt. eigenvalues -- 1.36189 1.37601 1.38975 1.40610 1.41958 Alpha virt. eigenvalues -- 1.42381 1.43138 1.45501 1.47190 1.48095 Alpha virt. eigenvalues -- 1.49124 1.49790 1.51432 1.57957 1.60193 Alpha virt. eigenvalues -- 1.60946 1.62672 1.63668 1.64642 1.65858 Alpha virt. eigenvalues -- 1.66971 1.67950 1.69811 1.70770 1.71341 Alpha virt. eigenvalues -- 1.72452 1.73949 1.75261 1.76489 1.77580 Alpha virt. eigenvalues -- 1.79588 1.80619 1.81491 1.82049 1.83647 Alpha virt. eigenvalues -- 1.84244 1.85771 1.86545 1.88054 1.88394 Alpha virt. eigenvalues -- 1.88906 1.89792 1.91465 1.92845 1.93453 Alpha virt. eigenvalues -- 1.94606 1.95423 1.96433 1.96599 1.97432 Alpha virt. eigenvalues -- 1.98144 1.99464 1.99800 2.01137 2.01563 Alpha virt. eigenvalues -- 2.02482 2.03077 2.04190 2.05263 2.06266 Alpha virt. eigenvalues -- 2.07213 2.08617 2.09380 2.10644 2.11570 Alpha virt. eigenvalues -- 2.13387 2.14833 2.15781 2.17374 2.18175 Alpha virt. eigenvalues -- 2.19658 2.21219 2.23057 2.24512 2.25149 Alpha virt. eigenvalues -- 2.27281 2.28255 2.29340 2.30463 2.31705 Alpha virt. eigenvalues -- 2.32133 2.32820 2.33251 2.35073 2.35955 Alpha virt. eigenvalues -- 2.36403 2.38203 2.39191 2.41419 2.42043 Alpha virt. eigenvalues -- 2.43058 2.46183 2.47527 2.48027 2.49313 Alpha virt. eigenvalues -- 2.50954 2.52955 2.56418 2.57700 2.58317 Alpha virt. eigenvalues -- 2.61197 2.62973 2.64406 2.66057 2.67875 Alpha virt. eigenvalues -- 2.68897 2.70308 2.70746 2.71600 2.74824 Alpha virt. eigenvalues -- 2.78913 2.80009 2.82446 2.85822 2.90276 Alpha virt. eigenvalues -- 2.92721 2.94968 2.96308 3.00590 3.02631 Alpha virt. eigenvalues -- 3.07677 3.15277 3.18140 3.23411 3.82339 Alpha virt. eigenvalues -- 3.97761 4.00846 4.05528 4.11179 4.14417 Alpha virt. eigenvalues -- 4.17622 4.18960 4.20614 4.22840 4.26336 Alpha virt. eigenvalues -- 4.32975 4.36460 4.39326 4.40188 4.45278 Alpha virt. eigenvalues -- 4.48093 4.52144 4.55416 4.61358 4.64699 Alpha virt. eigenvalues -- 4.73308 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092141 0.332156 -0.042268 -0.006283 -0.051153 0.309534 2 C 0.332156 4.903089 0.341220 -0.022488 -0.003966 -0.030460 3 C -0.042268 0.341220 5.299413 0.284616 -0.083026 -0.018652 4 C -0.006283 -0.022488 0.284616 5.040730 0.557033 -0.022122 5 C -0.051153 -0.003966 -0.083026 0.557033 5.216814 0.308545 6 C 0.309534 -0.030460 -0.018652 -0.022122 0.308545 4.846464 7 O -0.045776 0.002691 0.000015 0.002726 -0.039332 0.261248 8 C -0.009471 0.000279 0.000013 -0.000413 -0.009848 -0.020763 9 C 0.001596 -0.000033 0.000001 0.000060 0.000025 0.001579 10 C -0.000227 0.000007 -0.000001 -0.000002 0.000020 -0.000175 11 H 0.000003 0.000000 0.000000 0.000000 0.000000 0.000001 12 H 0.000009 0.000000 0.000000 0.000000 -0.000001 0.000007 13 H -0.000524 0.000006 -0.000001 0.000000 -0.000007 0.000044 14 H -0.000790 0.000080 -0.000001 -0.000006 0.000142 0.000303 15 H -0.000088 0.000000 0.000000 0.000000 -0.000004 -0.000114 16 C 0.000245 -0.000002 -0.000002 -0.000203 -0.000104 0.000267 17 C 0.000018 0.000000 0.000000 0.000007 -0.000030 -0.000104 18 H -0.000002 0.000000 0.000000 0.000000 0.000000 0.000007 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000004 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000002 21 H -0.000012 0.000000 0.000000 -0.000002 0.000010 0.000134 22 H 0.000084 -0.000001 0.000003 0.000248 0.000371 -0.000280 23 H -0.000879 -0.000456 -0.000043 0.000255 0.008453 -0.005477 24 H -0.047123 -0.005804 0.001332 -0.000398 -0.045889 0.367108 25 H 0.004662 -0.000293 0.006530 -0.040603 0.347149 -0.041121 26 C -0.000021 0.002436 -0.029727 0.343318 -0.028895 0.004348 27 O -0.000008 -0.000021 0.003158 -0.086143 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-0.049467 6.934996 0.301003 0.309553 -0.002589 40 H -0.000192 0.006595 0.301003 0.430576 -0.026964 0.004165 41 H 0.004440 -0.002277 0.309553 -0.026964 0.459505 -0.000057 42 H -0.000021 0.006143 -0.002589 0.004165 -0.000057 0.552614 43 N -0.000102 -0.000949 -0.004755 -0.003985 -0.000020 -0.053812 44 H 0.000005 0.002016 0.000158 0.000028 -0.000001 0.005566 45 C -0.000004 -0.000595 0.008369 -0.000852 -0.000074 -0.002690 46 O 0.000001 -0.000042 -0.005574 0.014830 0.000154 0.018116 47 C 0.000000 0.000006 -0.000556 0.000462 0.000002 0.000986 48 H 0.000000 0.000000 0.000007 -0.000003 0.000000 0.000009 49 H 0.000000 -0.000006 0.000519 -0.000128 -0.000006 -0.000026 50 H 0.000000 0.000001 0.000004 -0.000011 0.000000 -0.000064 43 44 45 46 47 48 1 C 0.233794 -0.032118 -0.021384 0.001079 0.006696 -0.000154 2 C -0.048405 -0.001130 -0.003481 -0.001733 -0.000249 -0.000005 3 C 0.004104 -0.000024 0.000239 -0.000103 0.000002 0.000000 4 C 0.000263 -0.000030 0.000010 0.000007 0.000000 0.000000 5 C 0.003898 -0.000007 -0.000096 -0.000006 0.000002 0.000000 6 C -0.036734 -0.002620 0.003860 0.000649 -0.000121 0.000004 7 O 0.003302 0.000344 -0.000184 0.000005 -0.000002 0.000000 8 C 0.000411 0.000044 -0.000132 -0.000148 -0.000010 0.000000 9 C -0.002683 -0.000007 0.000194 0.000112 -0.000005 0.000013 10 C 0.000101 0.000000 0.000107 -0.001278 -0.000024 0.000002 11 H -0.000002 0.000000 0.000015 -0.000003 0.000000 0.000002 12 H -0.000005 0.000000 0.000003 0.000026 0.000000 0.000000 13 H -0.000269 0.000001 0.000275 0.005744 0.000053 -0.000001 14 H 0.004819 0.000027 0.002349 0.000018 0.000066 -0.000023 15 H 0.000054 0.000000 0.000003 0.000004 0.000000 -0.000001 16 C 0.000001 0.000001 -0.000003 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 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 22 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000321 0.000005 -0.000089 -0.000065 -0.000002 0.000000 24 H -0.006250 0.005302 -0.000074 -0.000010 -0.000018 0.000000 25 H -0.000079 -0.000001 0.000001 0.000000 0.000000 0.000000 26 C 0.000003 0.000000 0.000000 0.000000 0.000000 0.000000 27 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 C 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 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 H 0.000008 0.000002 -0.000054 -0.000044 0.000000 0.000000 37 H -0.000102 0.000005 -0.000004 0.000001 0.000000 0.000000 38 H -0.000949 0.002016 -0.000595 -0.000042 0.000006 0.000000 39 N -0.004755 0.000158 0.008369 -0.005574 -0.000556 0.000007 40 H -0.003985 0.000028 -0.000852 0.014830 0.000462 -0.000003 41 H -0.000020 -0.000001 -0.000074 0.000154 0.000002 0.000000 42 H -0.053812 0.005566 -0.002690 0.018116 0.000986 0.000009 43 N 7.118032 0.296512 0.276223 -0.095438 -0.116239 0.003252 44 H 0.296512 0.416706 -0.017284 0.003279 0.000887 -0.000018 45 C 0.276223 -0.017284 4.289903 0.554423 0.353124 -0.019216 46 O -0.095438 0.003279 0.554423 8.112122 -0.077770 0.002847 47 C -0.116239 0.000887 0.353124 -0.077770 5.313798 0.358228 48 H 0.003252 -0.000018 -0.019216 0.002847 0.358228 0.517605 49 H -0.000109 -0.000048 -0.020618 -0.000384 0.361366 -0.022425 50 H 0.006313 0.001825 -0.025358 0.002898 0.341507 -0.025061 49 50 1 C -0.000250 0.000016 2 C 0.000087 0.000003 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C -0.000002 -0.000020 7 O 0.000000 0.000000 8 C 0.000000 0.000002 9 C 0.000000 -0.000005 10 C 0.000000 0.000001 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.000000 -0.000003 14 H 0.000007 0.000036 15 H 0.000000 0.000000 16 C 0.000000 0.000000 17 C 0.000000 0.000000 18 H 0.000000 0.000000 19 H 0.000000 0.000000 20 H 0.000000 0.000000 21 H 0.000000 0.000000 22 H 0.000000 0.000000 23 H 0.000000 0.000000 24 H 0.000000 0.000002 25 H 0.000000 0.000000 26 C 0.000000 0.000000 27 O 0.000000 0.000000 28 O 0.000000 0.000000 29 C 0.000000 0.000000 30 C 0.000000 0.000000 31 H 0.000000 0.000000 32 H 0.000000 0.000000 33 H 0.000000 0.000000 34 H 0.000000 0.000000 35 H 0.000000 0.000000 36 H 0.000000 0.000000 37 H 0.000000 0.000000 38 H -0.000006 0.000001 39 N 0.000519 0.000004 40 H -0.000128 -0.000011 41 H -0.000006 0.000000 42 H -0.000026 -0.000064 43 N -0.000109 0.006313 44 H -0.000048 0.001825 45 C -0.020618 -0.025358 46 O -0.000384 0.002898 47 C 0.361366 0.341507 48 H -0.022425 -0.025061 49 H 0.519786 -0.026051 50 H -0.026051 0.575506 Mulliken atomic charges: 1 1 C 0.003274 2 C 0.023960 3 C -0.340151 4 C 0.071782 5 C -0.180059 6 C 0.105163 7 O -0.510069 8 C 0.150530 9 C -0.273711 10 C -0.466224 11 H 0.143332 12 H 0.141393 13 H 0.168295 14 H 0.158507 15 H 0.131522 16 C -0.266656 17 C -0.455419 18 H 0.144156 19 H 0.151389 20 H 0.147115 21 H 0.140947 22 H 0.141607 23 H 0.120613 24 H 0.139281 25 H 0.175982 26 C 0.597863 27 O -0.495100 28 O -0.478075 29 C -0.031373 30 C -0.461405 31 H 0.160036 32 H 0.162062 33 H 0.154407 34 H 0.161402 35 H 0.161847 36 H 0.155605 37 H 0.155183 38 H 0.124863 39 N -0.731767 40 H 0.318142 41 H 0.295752 42 H 0.176127 43 N -0.581576 44 H 0.320580 45 C 0.623091 46 O -0.533715 47 C -0.542192 48 H 0.184938 49 H 0.188288 50 H 0.148460 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.179401 2 C 0.148823 3 C -0.029364 4 C 0.071782 5 C -0.004077 6 C 0.244444 7 O -0.510069 8 C 0.271143 9 C 0.016319 10 C -0.013206 16 C 0.015898 17 C -0.012759 26 C 0.597863 27 O -0.495100 28 O -0.478075 29 C 0.291875 30 C 0.015101 39 N -0.117872 43 N -0.260996 45 C 0.623091 46 O -0.533715 47 C -0.020506 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.239564 2 C 0.339127 3 C 0.018211 4 C -0.201472 5 C -0.046162 6 C 0.623482 7 O -0.835267 8 C 0.500645 9 C 0.058168 10 C 0.068311 11 H -0.031548 12 H -0.024398 13 H 0.000603 14 H -0.019363 15 H -0.055824 16 C 0.101507 17 C 0.067037 18 H -0.021014 19 H -0.019765 20 H -0.035325 21 H -0.043028 22 H -0.045836 23 H -0.065406 24 H -0.098454 25 H 0.055151 26 C 1.269867 27 O -0.744825 28 O -0.969999 29 C 0.617635 30 C 0.042244 31 H -0.004899 32 H -0.003858 33 H -0.018815 34 H -0.058431 35 H -0.057344 36 H -0.020542 37 H -0.020360 38 H -0.074043 39 N -0.484652 40 H 0.166774 41 H 0.126887 42 H 0.018535 43 N -0.724890 44 H 0.167496 45 C 1.036388 46 O -0.751275 47 C -0.060561 48 H 0.018008 49 H 0.012433 50 H -0.010724 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.258099 2 C 0.265085 3 C -0.022691 4 C -0.201472 5 C 0.008989 6 C 0.525028 7 O -0.835267 8 C 0.435239 9 C -0.017020 10 C 0.012968 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.012643 17 C -0.009067 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 C 1.269867 27 O -0.744825 28 O -0.969999 29 C 0.501860 30 C 0.014673 31 H 0.000000 32 H 0.000000 33 H 0.000000 34 H 0.000000 35 H 0.000000 36 H 0.000000 37 H 0.000000 38 H 0.000000 39 N -0.190991 40 H 0.000000 41 H 0.000000 42 H 0.000000 43 N -0.557393 44 H 0.000000 45 C 1.036388 46 O -0.751275 47 C -0.040844 48 H 0.000000 49 H 0.000000 50 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 8713.7359 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4949 Y= -1.8815 Z= -0.7122 Tot= 2.5064 Quadrupole moment (field-independent basis, Debye-Ang): XX= -122.0936 YY= -133.1564 ZZ= -135.1663 XY= 6.6819 XZ= -12.4221 YZ= 7.8863 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.0452 YY= -3.0176 ZZ= -5.0276 XY= 6.6819 XZ= -12.4221 YZ= 7.8863 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -68.3227 YYY= -13.8064 ZZZ= -13.4854 XYY= 5.2816 XXY= -38.6296 XXZ= 4.8006 XZZ= -12.8682 YZZ= -10.4816 YYZ= 0.6228 XYZ= 11.5384 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6220.4668 YYYY= -3504.5997 ZZZZ= -868.3671 XXXY= -43.3117 XXXZ= -173.5643 YYYX= 22.2831 YYYZ= -50.3336 ZZZX= -41.2345 ZZZY= 2.1988 XXYY= -1745.0014 XXZZ= -1339.3987 YYZZ= -746.7328 XXYZ= 88.2219 YYXZ= -42.2455 ZZXY= -5.5139 N-N= 1.969145841018D+03 E-N=-6.352788494771D+03 KE= 1.027302018816D+03 Exact polarizability: 231.766 -1.520 191.775 -4.662 -7.845 157.933 Approx polarizability: 283.124 2.936 257.651 -12.506 -20.933 262.426 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 --- -9.7242 -0.0033 -0.0008 0.0008 3.7296 7.3128 Low frequencies --- 24.0265 28.7099 33.3333 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 -- 23.9655 28.3575 33.2175 Red. masses -- 3.7218 3.0893 4.1925 Frc consts -- 0.0013 0.0015 0.0027 IR Inten -- 0.5916 0.0478 3.6532 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.03 -0.01 0.00 0.01 0.03 -0.01 0.01 2 6 -0.02 0.02 0.06 -0.01 0.00 0.00 0.01 0.02 0.11 3 6 -0.01 0.02 0.07 -0.02 0.00 -0.01 0.03 0.07 0.12 4 6 -0.01 0.02 0.08 -0.01 0.00 -0.01 0.02 0.02 0.03 5 6 -0.02 0.02 0.07 -0.01 0.00 -0.01 0.01 -0.02 -0.01 6 6 -0.03 0.01 0.03 -0.01 -0.01 0.00 0.02 -0.01 0.01 7 8 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.03 8 6 0.04 0.01 -0.02 0.04 -0.03 0.01 -0.03 -0.01 0.04 9 6 0.05 -0.01 -0.06 0.10 0.07 -0.12 -0.03 0.02 0.04 10 6 0.09 0.02 -0.05 0.25 0.00 -0.13 -0.03 0.03 0.04 11 1 0.10 0.00 -0.08 0.29 0.08 -0.23 -0.03 0.05 0.04 12 1 0.13 0.05 -0.06 0.22 -0.06 -0.05 -0.04 0.02 0.04 13 1 0.07 0.04 -0.02 0.36 -0.06 -0.13 -0.01 0.02 0.04 14 1 0.02 -0.03 -0.05 0.14 0.13 -0.21 -0.01 0.02 0.05 15 1 0.06 -0.03 -0.09 0.00 0.14 -0.14 -0.04 0.03 0.03 16 6 0.06 0.02 -0.03 -0.11 -0.05 0.09 -0.07 -0.02 0.05 17 6 0.12 0.04 -0.05 -0.10 -0.09 0.13 -0.11 -0.03 0.07 18 1 0.14 0.07 -0.02 0.00 -0.18 0.17 -0.11 -0.07 0.06 19 1 0.14 0.02 -0.09 -0.07 -0.03 0.05 -0.12 0.00 0.08 20 1 0.14 0.04 -0.06 -0.21 -0.11 0.20 -0.15 -0.04 0.08 21 1 0.04 -0.02 -0.06 -0.21 0.04 0.05 -0.07 0.02 0.06 22 1 0.04 0.03 0.00 -0.15 -0.11 0.18 -0.06 -0.04 0.04 23 1 0.05 0.04 0.00 0.13 -0.11 0.07 -0.02 -0.04 0.03 24 1 -0.06 0.00 0.03 0.00 -0.01 0.00 0.03 -0.01 0.01 25 1 -0.02 0.03 0.08 0.00 -0.01 -0.02 0.00 -0.05 -0.08 26 6 -0.01 0.02 0.08 -0.01 0.00 -0.02 0.01 0.00 -0.03 27 8 0.01 0.06 0.16 -0.01 0.00 -0.03 0.00 -0.03 -0.10 28 8 -0.04 -0.04 -0.02 -0.01 0.01 -0.02 0.00 0.03 0.00 29 6 -0.05 -0.06 -0.05 -0.01 0.01 -0.03 -0.01 0.02 -0.08 30 6 -0.11 -0.18 -0.26 -0.02 0.03 -0.02 -0.03 0.05 -0.06 31 1 -0.08 -0.11 -0.40 -0.02 0.02 0.00 0.00 0.02 -0.02 32 1 -0.18 -0.33 -0.24 -0.02 0.04 -0.01 -0.07 0.10 -0.04 33 1 -0.12 -0.20 -0.28 -0.02 0.03 -0.02 -0.04 0.04 -0.11 34 1 -0.09 -0.13 0.10 -0.01 0.02 -0.05 -0.05 0.04 -0.12 35 1 0.02 0.09 -0.06 -0.01 0.00 -0.03 0.02 -0.03 -0.10 36 1 0.00 0.02 0.07 -0.02 0.00 -0.01 0.08 0.15 0.10 37 1 -0.01 0.03 0.08 -0.02 0.00 -0.01 0.03 0.06 0.20 38 1 -0.03 0.01 0.06 -0.01 -0.01 0.00 -0.03 -0.04 0.13 39 7 -0.01 0.02 0.06 -0.02 0.00 0.01 0.02 0.05 0.16 40 1 0.00 0.02 0.05 -0.02 0.00 0.01 0.04 0.09 0.15 41 1 -0.01 0.02 0.07 -0.02 0.00 0.01 0.01 0.06 0.22 42 1 0.01 0.02 0.03 -0.02 0.00 0.01 0.11 0.01 0.00 43 7 -0.02 0.00 0.00 -0.01 0.00 0.02 -0.01 -0.06 -0.06 44 1 -0.05 -0.01 0.00 0.01 0.00 0.03 -0.13 -0.20 -0.05 45 6 0.00 0.00 -0.01 -0.01 0.02 0.03 0.05 -0.03 -0.10 46 8 0.03 0.01 -0.01 -0.03 0.02 0.03 0.18 0.09 -0.08 47 6 -0.02 -0.01 -0.04 0.01 0.04 0.05 -0.06 -0.18 -0.17 48 1 -0.01 -0.02 -0.05 0.00 0.08 0.05 0.01 -0.30 -0.20 49 1 -0.03 -0.01 -0.03 0.04 0.03 0.09 -0.19 -0.16 -0.19 50 1 -0.04 -0.02 -0.04 0.00 0.01 0.05 -0.08 -0.19 -0.18 4 5 6 A A A Frequencies -- 42.9337 44.2821 59.7759 Red. masses -- 2.6072 3.8280 4.2366 Frc consts -- 0.0028 0.0044 0.0089 IR Inten -- 7.4491 0.6013 8.6795 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.01 -0.02 0.04 0.02 0.01 -0.01 0.05 2 6 0.02 0.01 -0.05 0.00 0.03 0.02 -0.01 0.00 0.01 3 6 0.01 -0.01 -0.05 -0.02 0.02 0.01 0.01 0.00 0.04 4 6 0.01 0.00 -0.02 -0.04 0.00 -0.01 0.00 0.01 0.05 5 6 0.01 0.02 -0.01 -0.04 0.02 0.01 0.01 0.02 0.07 6 6 0.01 0.03 -0.01 -0.03 0.04 0.02 0.01 0.01 0.07 7 8 0.00 0.04 0.00 -0.04 0.05 0.01 0.03 0.00 0.07 8 6 0.00 0.03 0.00 0.03 0.02 0.02 0.02 0.04 0.04 9 6 0.01 0.05 -0.02 0.04 -0.07 -0.01 0.03 0.09 0.02 10 6 0.03 0.09 -0.02 0.08 -0.07 -0.01 0.07 0.24 0.03 11 1 0.03 0.09 -0.03 0.09 -0.14 -0.05 0.08 0.25 0.00 12 1 0.04 0.10 -0.03 0.15 -0.04 0.00 0.11 0.30 -0.04 13 1 0.03 0.10 0.01 0.03 -0.04 0.00 0.05 0.29 0.13 14 1 0.00 0.04 0.00 -0.03 -0.10 -0.02 0.01 0.05 0.09 15 1 0.00 0.04 -0.05 0.08 -0.11 -0.03 0.03 0.06 -0.08 16 6 -0.02 0.03 0.00 0.11 0.05 0.05 -0.03 0.02 -0.01 17 6 -0.02 0.04 0.00 0.24 0.05 0.05 -0.01 0.09 -0.07 18 1 0.00 0.03 0.01 0.27 0.09 0.09 0.04 0.12 -0.02 19 1 -0.02 0.06 -0.02 0.28 -0.02 0.00 0.01 0.15 -0.12 20 1 -0.04 0.03 0.00 0.29 0.07 0.07 -0.05 0.06 -0.12 21 1 -0.04 0.04 -0.01 0.09 0.00 0.02 -0.07 -0.01 -0.06 22 1 -0.03 0.02 0.01 0.08 0.11 0.10 -0.05 -0.03 0.03 23 1 0.01 0.02 0.00 0.02 0.05 0.03 0.04 0.04 0.06 24 1 0.02 0.04 -0.01 -0.03 0.04 0.02 0.00 0.02 0.07 25 1 0.01 0.03 0.02 -0.05 0.02 0.00 0.01 0.01 0.06 26 6 0.01 0.00 0.01 -0.07 -0.06 -0.07 -0.01 -0.02 0.00 27 8 0.00 0.01 0.04 -0.12 -0.12 -0.16 -0.01 -0.03 -0.04 28 8 0.03 -0.03 0.00 -0.04 -0.04 -0.02 -0.02 -0.02 -0.02 29 6 0.03 -0.04 0.04 -0.06 -0.11 -0.07 -0.04 -0.04 -0.10 30 6 0.05 -0.06 0.03 0.02 -0.02 0.11 -0.01 0.04 0.04 31 1 0.05 -0.05 0.00 0.08 -0.11 0.27 0.04 -0.03 0.18 32 1 0.07 -0.08 0.01 0.04 0.18 0.12 -0.03 0.21 0.06 33 1 0.05 -0.07 0.06 0.00 -0.07 0.06 -0.03 0.02 -0.03 34 1 0.03 -0.05 0.06 -0.12 -0.03 -0.24 -0.08 0.03 -0.23 35 1 0.01 -0.01 0.05 -0.09 -0.30 -0.09 -0.03 -0.20 -0.12 36 1 -0.01 -0.04 -0.05 -0.03 0.03 0.01 0.03 0.00 0.04 37 1 0.02 -0.02 -0.09 0.00 0.00 0.01 0.00 0.01 0.05 38 1 0.04 0.03 -0.06 0.01 0.02 0.02 -0.02 0.06 0.00 39 7 0.03 0.00 -0.07 0.01 0.04 0.03 -0.02 -0.03 -0.05 40 1 -0.06 -0.03 -0.03 -0.01 0.05 0.04 0.05 -0.08 -0.06 41 1 0.04 -0.03 -0.16 0.02 0.03 0.02 -0.04 -0.01 -0.02 42 1 0.00 0.02 -0.01 -0.01 0.04 0.02 0.01 -0.04 0.06 43 7 0.02 0.02 0.01 -0.02 0.05 0.01 0.00 0.00 0.02 44 1 -0.03 -0.13 0.04 -0.05 0.01 0.01 0.06 0.20 -0.02 45 6 -0.04 -0.04 0.04 -0.01 0.04 0.00 -0.01 -0.12 -0.03 46 8 -0.04 0.05 0.03 0.01 0.06 0.00 -0.05 -0.30 -0.02 47 6 -0.15 -0.24 0.07 -0.05 -0.01 -0.01 0.03 0.00 -0.10 48 1 -0.17 -0.57 0.23 -0.04 -0.08 0.01 0.01 -0.03 -0.08 49 1 -0.42 -0.21 -0.18 -0.11 0.00 -0.07 0.08 -0.02 -0.21 50 1 0.04 -0.09 0.16 -0.02 0.03 0.00 0.02 0.11 -0.08 7 8 9 A A A Frequencies -- 66.3250 71.8666 81.3035 Red. masses -- 3.2902 3.2115 1.4011 Frc consts -- 0.0085 0.0098 0.0055 IR Inten -- 4.6049 1.1743 0.1762 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 -0.02 0.01 0.01 0.01 0.00 0.01 -0.01 2 6 -0.02 -0.05 -0.06 0.02 0.01 0.02 -0.02 0.02 0.00 3 6 -0.04 -0.07 -0.08 0.01 0.00 0.02 0.00 0.04 0.01 4 6 -0.02 -0.04 -0.02 0.01 0.01 0.03 0.01 0.04 0.00 5 6 0.00 -0.02 0.02 0.01 0.01 0.02 0.01 0.03 -0.01 6 6 -0.01 -0.02 0.01 0.00 0.00 0.00 0.01 0.01 -0.01 7 8 0.00 -0.04 0.05 0.00 0.00 -0.03 0.02 0.00 0.00 8 6 0.00 -0.05 0.05 0.00 0.02 -0.04 0.01 0.01 0.00 9 6 0.00 -0.05 0.04 0.00 0.03 -0.02 0.01 0.02 0.01 10 6 0.04 0.19 0.05 -0.03 -0.13 -0.03 0.00 0.00 0.01 11 1 0.05 0.13 0.02 -0.04 -0.08 0.00 0.00 0.02 0.02 12 1 0.15 0.32 -0.06 -0.12 -0.21 0.04 -0.02 -0.01 0.01 13 1 -0.05 0.30 0.21 0.03 -0.20 -0.13 0.01 -0.01 -0.01 14 1 -0.07 -0.15 0.17 0.05 0.09 -0.10 0.02 0.02 0.00 15 1 0.05 -0.15 -0.12 -0.03 0.09 0.08 0.01 0.03 0.02 16 6 -0.01 -0.05 0.04 0.01 0.02 -0.04 0.01 0.01 -0.01 17 6 0.07 0.01 -0.01 -0.06 -0.02 -0.01 -0.02 0.00 0.00 18 1 0.13 0.04 0.06 -0.11 -0.04 -0.07 -0.04 -0.01 -0.02 19 1 0.10 0.05 -0.09 -0.09 -0.04 0.05 -0.04 0.01 0.02 20 1 0.02 -0.02 -0.03 -0.03 0.00 -0.01 -0.03 0.00 0.00 21 1 -0.05 -0.09 -0.01 0.04 0.04 0.00 0.02 0.02 0.01 22 1 -0.03 -0.06 0.10 0.03 0.01 -0.09 0.02 0.00 -0.03 23 1 0.01 -0.05 0.06 0.00 0.03 -0.04 0.01 0.01 0.00 24 1 -0.01 0.00 0.00 -0.02 -0.01 0.00 0.01 0.02 -0.01 25 1 0.01 0.01 0.07 0.00 0.01 0.03 0.02 0.03 -0.02 26 6 -0.01 -0.01 0.00 0.01 0.02 0.04 0.00 0.03 -0.01 27 8 0.03 0.04 0.09 0.06 0.10 0.18 -0.02 0.02 0.00 28 8 -0.04 -0.04 -0.07 -0.05 -0.09 -0.15 0.02 0.00 -0.01 29 6 -0.02 0.01 -0.04 -0.05 -0.09 -0.17 0.01 -0.06 -0.01 30 6 -0.02 0.08 0.05 0.02 0.08 0.10 0.07 -0.08 0.03 31 1 -0.07 0.05 0.11 0.05 -0.05 0.34 0.12 -0.09 0.05 32 1 0.01 0.13 0.04 0.06 0.34 0.12 0.09 -0.03 0.02 33 1 -0.01 0.12 0.06 0.01 0.07 0.06 0.05 -0.13 0.03 34 1 0.03 0.03 -0.10 -0.06 0.02 -0.40 -0.04 -0.04 -0.03 35 1 -0.06 -0.03 -0.03 -0.11 -0.33 -0.18 -0.01 -0.10 -0.01 36 1 -0.09 -0.13 -0.07 0.01 0.00 0.02 0.01 0.06 0.00 37 1 -0.04 -0.07 -0.14 0.01 0.00 0.01 -0.01 0.05 0.02 38 1 0.01 -0.05 -0.06 0.02 0.00 0.02 -0.03 0.02 0.00 39 7 -0.03 -0.06 -0.05 0.02 0.02 0.03 -0.03 0.02 0.00 40 1 -0.09 -0.06 -0.03 0.02 0.02 0.03 -0.03 0.01 0.00 41 1 -0.02 -0.08 -0.10 0.02 0.01 0.04 -0.05 0.03 0.01 42 1 -0.02 -0.09 -0.01 0.01 0.02 0.00 0.01 0.01 -0.01 43 7 -0.03 -0.06 -0.03 0.01 0.02 0.01 -0.01 -0.02 -0.01 44 1 -0.08 -0.19 -0.01 0.01 0.02 0.01 -0.03 -0.06 -0.01 45 6 0.03 0.05 -0.02 0.01 0.00 0.01 -0.03 -0.03 0.00 46 8 0.09 0.19 -0.02 0.01 0.00 0.01 -0.03 -0.01 -0.01 47 6 0.01 0.02 0.00 0.00 -0.01 0.00 -0.03 -0.05 0.02 48 1 0.06 0.18 -0.12 -0.02 -0.11 0.05 0.08 0.37 -0.26 49 1 0.07 0.02 0.22 -0.06 -0.01 -0.10 0.15 -0.05 0.56 50 1 -0.09 -0.17 -0.07 0.05 0.06 0.03 -0.28 -0.47 -0.15 10 11 12 A A A Frequencies -- 94.4878 100.6013 107.7692 Red. masses -- 2.5074 3.2126 2.6616 Frc consts -- 0.0132 0.0192 0.0182 IR Inten -- 1.1574 1.7357 1.5920 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.02 0.04 0.04 -0.03 0.01 0.00 -0.05 2 6 -0.04 0.01 0.02 0.06 0.01 0.04 -0.01 0.02 -0.02 3 6 -0.03 0.07 -0.01 0.05 0.01 0.03 0.07 0.05 0.12 4 6 0.00 0.06 -0.05 0.01 -0.04 -0.04 0.04 0.03 0.10 5 6 0.01 0.02 -0.07 -0.02 -0.07 -0.10 0.00 0.00 0.01 6 6 0.01 -0.02 -0.04 0.00 -0.01 -0.07 0.00 0.00 -0.04 7 8 0.03 -0.04 -0.01 -0.10 0.07 -0.07 -0.01 0.00 -0.05 8 6 0.02 -0.05 0.00 -0.08 -0.01 -0.02 0.00 -0.03 -0.03 9 6 0.01 -0.07 0.02 -0.08 -0.09 -0.04 -0.01 -0.09 -0.02 10 6 0.01 0.08 0.03 -0.04 0.07 -0.03 -0.02 0.05 -0.01 11 1 0.01 0.01 0.02 -0.02 -0.07 -0.08 -0.02 -0.07 -0.02 12 1 0.09 0.17 -0.05 0.13 0.20 -0.09 0.11 0.16 -0.08 13 1 -0.08 0.16 0.12 -0.18 0.19 0.09 -0.14 0.15 0.09 14 1 -0.04 -0.14 0.11 -0.19 -0.18 0.04 -0.09 -0.18 0.07 15 1 0.06 -0.14 -0.07 -0.01 -0.19 -0.16 0.06 -0.18 -0.10 16 6 0.02 -0.05 0.01 -0.07 0.02 0.07 0.03 -0.02 0.00 17 6 -0.03 -0.06 0.02 0.09 -0.01 0.10 -0.05 -0.06 0.04 18 1 -0.02 -0.10 0.01 0.20 -0.02 0.19 -0.06 -0.12 0.00 19 1 -0.03 -0.02 0.03 0.15 -0.02 -0.04 -0.07 -0.04 0.08 20 1 -0.06 -0.07 0.03 0.05 0.00 0.17 -0.07 -0.06 0.07 21 1 0.04 -0.03 0.04 -0.13 0.02 0.02 0.08 0.02 0.06 22 1 0.03 -0.05 -0.01 -0.11 0.06 0.17 0.06 0.00 -0.06 23 1 0.01 -0.06 -0.01 -0.08 -0.04 -0.04 -0.02 -0.03 -0.05 24 1 0.02 -0.02 -0.03 0.05 -0.02 -0.06 -0.03 0.01 -0.05 25 1 0.03 0.02 -0.09 -0.04 -0.09 -0.15 -0.03 -0.03 -0.03 26 6 0.00 0.06 -0.03 0.02 -0.02 -0.01 0.03 0.02 0.08 27 8 -0.01 0.07 0.01 0.05 0.03 0.07 0.01 -0.03 -0.01 28 8 0.03 0.01 -0.06 -0.01 -0.05 -0.06 0.03 0.05 0.12 29 6 0.02 -0.06 0.02 0.03 0.03 0.01 -0.03 -0.04 -0.09 30 6 0.13 -0.12 0.04 -0.01 0.05 0.00 -0.03 0.02 -0.03 31 1 0.16 -0.11 0.03 -0.11 0.07 -0.05 0.15 -0.07 0.13 32 1 0.20 -0.11 0.01 0.02 -0.03 -0.03 -0.17 0.23 0.06 33 1 0.12 -0.19 0.11 0.02 0.12 0.06 -0.09 -0.07 -0.24 34 1 -0.01 -0.06 0.03 0.11 0.01 0.05 -0.16 0.03 -0.23 35 1 -0.05 -0.07 0.04 0.00 0.10 0.03 0.08 -0.22 -0.16 36 1 -0.03 0.11 -0.01 0.07 0.07 0.02 0.20 0.09 0.10 37 1 -0.04 0.09 0.02 0.07 -0.02 0.09 0.04 0.07 0.24 38 1 -0.05 -0.04 0.04 0.05 -0.04 0.05 -0.11 0.08 -0.02 39 7 -0.08 0.04 0.10 0.10 0.05 0.09 0.01 -0.03 -0.13 40 1 -0.02 0.10 0.06 0.14 0.11 0.06 0.04 -0.10 -0.12 41 1 -0.11 0.09 0.18 0.11 0.05 0.15 0.01 -0.04 -0.15 42 1 -0.02 0.01 -0.02 0.03 0.08 -0.04 0.02 0.00 -0.05 43 7 -0.03 -0.03 -0.01 0.05 0.05 -0.01 0.01 -0.01 -0.04 44 1 0.01 0.04 -0.02 0.07 0.09 -0.01 0.02 -0.05 -0.02 45 6 -0.01 0.01 -0.01 -0.02 -0.04 0.00 -0.02 0.02 0.00 46 8 -0.03 -0.01 -0.01 -0.07 -0.10 0.00 -0.06 0.05 -0.01 47 6 0.02 0.08 -0.01 0.00 -0.04 0.04 0.01 0.02 0.07 48 1 -0.07 -0.17 0.19 0.02 0.11 -0.05 -0.04 -0.01 0.14 49 1 -0.05 0.07 -0.37 0.06 -0.04 0.22 -0.01 0.02 0.03 50 1 0.19 0.37 0.11 -0.07 -0.18 -0.02 0.08 0.04 0.10 13 14 15 A A A Frequencies -- 121.5156 153.4743 165.4194 Red. masses -- 2.0758 2.3796 4.0836 Frc consts -- 0.0181 0.0330 0.0658 IR Inten -- 0.5212 1.8749 4.6367 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.03 -0.01 0.01 0.00 -0.01 -0.01 -0.13 2 6 0.03 0.01 0.00 0.03 -0.03 -0.02 0.02 -0.03 -0.01 3 6 -0.02 -0.04 -0.05 -0.06 -0.09 -0.17 0.04 -0.02 -0.01 4 6 -0.02 -0.02 -0.01 -0.01 -0.02 -0.04 0.02 -0.02 0.01 5 6 -0.01 0.02 0.04 0.01 0.02 0.02 0.00 0.04 0.03 6 6 -0.01 0.02 0.02 -0.01 0.00 -0.01 -0.01 0.03 -0.04 7 8 0.00 0.01 -0.02 -0.01 0.00 -0.02 0.09 -0.04 0.04 8 6 0.05 0.02 -0.03 -0.01 -0.01 -0.01 0.07 -0.02 0.04 9 6 0.04 -0.08 -0.01 -0.02 0.00 -0.01 0.07 0.06 0.07 10 6 0.05 0.04 -0.01 -0.03 0.01 -0.01 0.02 0.03 0.07 11 1 0.05 -0.11 -0.03 -0.03 0.00 0.00 0.01 0.26 0.12 12 1 0.20 0.16 -0.06 -0.02 0.02 -0.02 -0.19 -0.10 0.07 13 1 -0.10 0.15 0.08 -0.04 0.02 -0.01 0.21 -0.09 0.02 14 1 -0.06 -0.17 0.06 -0.02 -0.01 0.00 0.15 0.10 0.06 15 1 0.12 -0.17 -0.09 -0.01 -0.01 -0.02 0.01 0.12 0.11 16 6 0.15 0.04 -0.04 -0.03 -0.01 0.01 0.04 -0.04 0.01 17 6 -0.14 -0.05 0.03 0.02 -0.02 0.01 0.00 0.00 -0.03 18 1 -0.30 -0.14 -0.14 0.06 -0.03 0.05 -0.03 0.04 -0.05 19 1 -0.24 -0.04 0.26 0.04 -0.01 -0.04 -0.01 0.01 0.00 20 1 -0.11 -0.03 0.03 -0.01 -0.02 0.04 0.02 -0.01 -0.09 21 1 0.32 0.10 0.14 -0.06 0.00 -0.02 0.04 -0.05 0.00 22 1 0.25 0.06 -0.27 -0.05 0.00 0.04 0.05 -0.07 -0.01 23 1 0.01 0.07 -0.04 -0.01 -0.02 -0.02 0.07 -0.04 0.04 24 1 -0.04 0.00 0.02 -0.02 -0.01 -0.01 -0.05 0.12 -0.08 25 1 -0.01 0.04 0.08 0.03 0.07 0.11 -0.03 0.05 0.08 26 6 -0.03 -0.03 -0.01 0.02 0.04 0.05 0.00 -0.06 0.02 27 8 -0.03 -0.02 0.00 0.02 0.02 0.02 -0.02 -0.07 0.03 28 8 -0.03 -0.03 -0.02 0.05 0.10 0.14 0.00 -0.07 0.02 29 6 -0.01 0.02 0.03 -0.01 -0.02 -0.06 0.02 -0.01 0.01 30 6 -0.05 0.03 0.01 0.01 -0.01 -0.03 -0.08 0.05 0.00 31 1 -0.13 0.05 -0.04 0.29 -0.11 0.14 -0.16 0.05 0.00 32 1 -0.02 -0.05 -0.01 -0.18 0.24 0.09 -0.11 0.01 0.01 33 1 -0.02 0.09 0.06 -0.09 -0.18 -0.31 -0.05 0.15 -0.02 34 1 0.05 0.00 0.07 -0.18 0.04 -0.17 0.06 -0.01 0.00 35 1 -0.03 0.08 0.05 0.09 -0.19 -0.13 0.04 0.02 0.00 36 1 -0.09 -0.08 -0.04 -0.24 -0.22 -0.13 0.06 -0.01 -0.01 37 1 0.01 -0.05 -0.12 -0.03 -0.09 -0.37 0.03 -0.02 0.01 38 1 0.08 -0.01 0.00 0.15 -0.11 -0.02 0.00 -0.15 0.03 39 7 0.04 0.03 0.03 0.03 0.04 0.11 0.09 0.07 0.13 40 1 0.01 0.05 0.04 -0.01 0.13 0.10 0.21 0.22 0.05 41 1 0.05 0.01 0.02 0.05 0.03 0.14 0.09 0.10 0.34 42 1 -0.01 0.03 0.03 -0.03 0.01 0.00 0.05 -0.02 -0.13 43 7 0.01 0.05 0.02 0.01 0.03 0.01 -0.02 -0.01 -0.16 44 1 0.01 0.07 0.01 0.02 0.06 0.01 0.01 -0.01 -0.15 45 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 0.02 -0.09 46 8 0.01 -0.03 0.01 0.01 -0.03 0.01 -0.22 0.05 -0.12 47 6 -0.02 -0.01 -0.03 -0.01 -0.01 -0.02 -0.03 0.02 0.07 48 1 0.02 0.03 -0.09 0.01 0.00 -0.06 -0.12 0.04 0.17 49 1 -0.01 -0.01 0.05 -0.01 -0.01 0.01 -0.04 0.02 0.08 50 1 -0.08 -0.08 -0.06 -0.04 -0.03 -0.04 0.09 0.00 0.10 16 17 18 A A A Frequencies -- 187.0957 202.1200 212.7720 Red. masses -- 2.2319 2.4150 1.7498 Frc consts -- 0.0460 0.0581 0.0467 IR Inten -- 0.8441 0.5476 2.3911 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.02 0.01 -0.06 -0.02 -0.03 0.03 0.02 2 6 0.00 0.02 0.00 -0.03 -0.04 0.00 0.01 0.01 0.01 3 6 0.00 0.02 0.00 -0.02 -0.02 0.00 0.01 0.01 0.02 4 6 0.00 0.02 0.02 -0.01 -0.04 -0.02 -0.01 -0.02 -0.04 5 6 0.01 0.04 0.04 0.00 -0.06 -0.04 -0.03 -0.05 -0.10 6 6 0.00 0.00 0.00 0.01 -0.02 -0.01 -0.02 -0.02 -0.02 7 8 0.06 -0.04 -0.07 -0.07 0.05 -0.01 -0.03 -0.01 0.02 8 6 0.06 -0.03 -0.08 -0.03 0.08 -0.02 -0.01 -0.05 0.05 9 6 0.03 0.04 -0.03 -0.03 0.06 -0.04 0.00 -0.06 0.03 10 6 -0.14 0.10 -0.01 0.00 0.07 -0.04 0.06 0.02 0.03 11 1 -0.18 0.48 0.15 0.00 0.35 -0.03 0.08 0.47 0.02 12 1 -0.51 -0.06 -0.11 -0.23 -0.07 -0.03 -0.28 -0.17 0.00 13 1 0.13 -0.06 -0.06 0.24 -0.06 -0.05 0.45 -0.17 0.08 14 1 0.11 0.05 0.04 -0.02 0.07 -0.05 -0.01 -0.08 0.05 15 1 0.01 0.06 0.00 -0.04 0.07 -0.04 -0.02 -0.08 -0.04 16 6 0.03 -0.03 -0.01 0.10 0.13 0.01 0.03 -0.05 0.02 17 6 0.08 -0.14 0.08 0.03 0.03 0.11 -0.02 0.01 -0.04 18 1 0.19 -0.28 0.12 -0.19 0.06 -0.06 -0.19 0.16 -0.13 19 1 0.12 -0.11 -0.02 -0.04 -0.17 0.32 -0.07 -0.10 0.11 20 1 -0.04 -0.13 0.22 0.25 0.12 0.13 0.18 0.04 -0.16 21 1 -0.01 0.04 -0.01 0.23 0.15 0.13 0.08 -0.10 0.04 22 1 0.00 0.00 0.03 0.15 0.25 -0.12 0.06 -0.05 -0.04 23 1 0.06 -0.05 -0.09 -0.05 0.13 -0.01 -0.02 -0.05 0.05 24 1 -0.06 -0.04 0.01 0.05 0.00 -0.01 0.05 -0.03 -0.01 25 1 0.01 0.05 0.05 0.00 -0.06 -0.04 -0.05 -0.08 -0.14 26 6 -0.02 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 27 8 -0.04 -0.02 0.00 0.03 0.00 0.01 0.02 0.02 0.02 28 8 -0.02 -0.02 -0.01 0.01 0.01 0.01 0.01 0.02 0.01 29 6 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 0.01 0.00 30 6 -0.04 0.01 0.01 0.01 0.00 0.00 0.01 -0.01 -0.01 31 1 -0.11 0.02 -0.01 0.07 -0.02 0.02 0.11 -0.02 0.03 32 1 -0.01 -0.04 -0.01 -0.03 0.04 0.02 -0.04 0.06 0.03 33 1 -0.01 0.06 0.06 -0.01 -0.04 -0.06 -0.02 -0.07 -0.08 34 1 0.01 -0.01 0.03 -0.01 0.00 -0.01 -0.02 0.01 -0.01 35 1 -0.03 0.02 0.02 0.02 -0.02 -0.01 0.01 -0.01 -0.01 36 1 -0.01 0.00 0.00 -0.02 -0.01 0.00 0.04 0.06 0.01 37 1 0.00 0.01 -0.02 -0.03 -0.02 0.01 0.01 0.00 0.08 38 1 0.01 0.04 -0.01 -0.04 -0.06 0.01 0.00 0.02 0.01 39 7 0.00 0.01 -0.02 -0.07 -0.04 0.03 0.05 0.00 -0.03 40 1 -0.02 -0.02 -0.01 -0.07 -0.03 0.03 0.03 -0.02 -0.02 41 1 0.00 0.00 -0.06 -0.11 0.00 0.06 0.08 -0.04 -0.07 42 1 -0.02 0.03 0.02 0.04 -0.07 -0.02 -0.06 0.05 0.01 43 7 0.01 0.03 0.03 -0.02 -0.13 -0.03 -0.01 0.09 0.04 44 1 0.02 0.06 0.03 -0.04 -0.18 -0.02 0.01 0.12 0.03 45 6 0.01 0.01 0.02 0.01 -0.05 -0.01 -0.02 0.03 0.02 46 8 0.03 -0.01 0.03 0.00 0.00 -0.02 0.00 0.00 0.02 47 6 -0.01 -0.01 -0.02 0.06 0.00 0.04 -0.06 0.01 -0.05 48 1 0.02 -0.01 -0.06 0.00 0.00 0.12 0.00 0.01 -0.12 49 1 -0.02 0.00 -0.01 0.10 -0.01 -0.02 -0.08 0.02 -0.02 50 1 -0.05 -0.02 -0.03 0.13 0.06 0.07 -0.13 -0.01 -0.08 19 20 21 A A A Frequencies -- 222.7138 240.0324 260.9842 Red. masses -- 4.5738 2.9936 1.8567 Frc consts -- 0.1337 0.1016 0.0745 IR Inten -- 2.6498 3.4439 1.2484 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.01 0.04 -0.07 0.01 0.03 0.00 -0.01 -0.01 2 6 -0.01 -0.07 0.06 -0.04 -0.02 0.02 0.01 -0.01 0.01 3 6 -0.03 -0.12 0.08 0.00 0.01 0.02 0.00 -0.01 0.04 4 6 0.03 -0.07 0.13 0.04 -0.03 -0.06 -0.04 -0.04 -0.04 5 6 0.00 -0.01 0.17 0.00 -0.04 -0.12 -0.03 -0.05 -0.04 6 6 -0.06 -0.01 0.07 0.01 -0.01 -0.02 0.00 -0.02 0.00 7 8 -0.04 -0.02 0.01 0.04 -0.02 0.02 0.02 -0.03 0.02 8 6 -0.02 0.02 -0.03 0.03 0.04 -0.02 0.03 0.02 0.00 9 6 -0.02 0.02 -0.03 0.03 0.10 0.02 0.03 0.07 0.02 10 6 -0.04 0.02 -0.04 -0.01 0.01 0.01 -0.01 0.01 0.02 11 1 -0.04 0.01 -0.02 -0.02 -0.28 0.01 -0.01 -0.14 0.03 12 1 -0.04 0.02 -0.04 0.20 0.11 0.05 0.10 0.06 0.04 13 1 -0.05 0.02 -0.04 -0.25 0.12 -0.04 -0.13 0.06 -0.02 14 1 -0.02 0.01 -0.03 0.09 0.15 -0.02 0.09 0.12 0.00 15 1 -0.02 0.01 -0.03 -0.01 0.15 0.09 -0.01 0.12 0.08 16 6 0.01 0.03 -0.01 0.03 0.04 -0.02 0.04 0.01 -0.03 17 6 0.02 -0.03 0.04 0.03 -0.03 0.04 0.02 -0.04 0.01 18 1 0.02 -0.08 0.02 0.08 -0.13 0.04 0.09 -0.13 0.03 19 1 0.02 -0.06 0.04 0.04 0.00 0.00 0.03 0.03 -0.04 20 1 0.02 -0.01 0.10 -0.04 -0.02 0.12 -0.09 -0.05 0.08 21 1 0.03 0.05 0.01 0.05 0.07 0.00 0.06 0.02 0.00 22 1 0.01 0.07 -0.03 0.04 0.06 -0.04 0.05 0.02 -0.05 23 1 -0.02 0.05 -0.01 0.03 0.06 -0.01 0.03 0.04 0.01 24 1 -0.13 -0.01 0.06 0.10 -0.03 0.00 0.02 -0.01 0.00 25 1 -0.05 0.01 0.24 -0.03 -0.08 -0.17 -0.04 -0.07 -0.07 26 6 0.08 0.01 -0.02 0.06 -0.07 0.01 -0.05 0.01 -0.04 27 8 0.20 0.01 -0.11 0.02 -0.06 0.06 0.01 0.05 -0.01 28 8 0.01 0.07 -0.08 0.10 -0.10 0.03 -0.09 0.04 -0.05 29 6 0.03 0.05 -0.05 0.12 -0.03 0.00 -0.07 0.05 0.08 30 6 0.18 -0.04 -0.03 -0.01 0.06 -0.03 -0.01 -0.04 0.03 31 1 0.13 0.02 -0.13 0.07 0.01 0.06 0.44 -0.11 0.14 32 1 0.40 -0.13 -0.14 -0.21 0.15 0.07 -0.25 0.22 0.18 33 1 0.20 -0.11 0.23 -0.04 0.09 -0.27 -0.15 -0.34 -0.32 34 1 0.01 0.04 -0.02 0.17 -0.02 -0.02 -0.04 0.01 0.16 35 1 -0.02 0.05 -0.03 0.17 0.00 -0.02 -0.14 0.13 0.12 36 1 -0.05 -0.17 0.09 0.04 0.08 0.01 0.05 0.06 0.02 37 1 -0.04 -0.09 0.02 -0.03 0.03 0.09 0.02 -0.04 0.11 38 1 -0.02 -0.06 0.06 -0.04 -0.01 0.02 -0.02 0.00 0.01 39 7 0.10 -0.06 0.01 -0.07 -0.03 0.01 0.08 -0.01 -0.03 40 1 0.05 -0.08 0.03 -0.14 -0.06 0.04 0.18 0.00 -0.07 41 1 0.18 -0.16 -0.06 -0.08 -0.03 -0.06 0.11 -0.03 0.05 42 1 -0.05 -0.02 0.05 -0.11 0.03 0.02 0.01 -0.01 -0.01 43 7 -0.08 0.05 -0.02 -0.08 0.03 0.05 0.01 0.00 -0.01 44 1 -0.11 0.06 -0.02 -0.07 0.07 0.04 0.01 -0.01 -0.01 45 6 -0.09 0.05 -0.03 -0.07 0.04 0.02 0.01 0.00 -0.01 46 8 -0.11 0.05 -0.03 -0.03 0.02 0.03 0.00 0.00 -0.01 47 6 -0.11 0.06 -0.07 -0.11 0.06 -0.10 0.01 -0.01 0.01 48 1 -0.08 0.07 -0.11 -0.03 0.05 -0.20 0.00 -0.01 0.03 49 1 -0.11 0.06 -0.05 -0.10 0.06 -0.12 0.00 -0.01 0.03 50 1 -0.17 0.06 -0.08 -0.24 0.09 -0.13 0.03 -0.03 0.02 22 23 24 A A A Frequencies -- 263.6461 274.9631 286.9168 Red. masses -- 1.2632 1.7056 1.3904 Frc consts -- 0.0517 0.0760 0.0674 IR Inten -- 0.3603 0.1143 37.8418 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.02 -0.01 -0.01 -0.04 0.00 -0.01 2 6 0.01 0.00 -0.01 -0.01 -0.02 -0.01 -0.03 0.01 -0.05 3 6 0.01 0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 4 6 0.00 0.01 0.00 -0.02 -0.03 -0.03 0.01 0.01 0.02 5 6 0.00 0.01 0.00 -0.03 -0.07 -0.09 0.01 0.02 0.03 6 6 0.00 -0.01 -0.01 0.00 -0.02 -0.03 0.00 0.01 0.00 7 8 0.03 -0.04 0.00 0.00 -0.01 0.02 0.00 0.01 -0.01 8 6 -0.02 -0.02 -0.01 0.02 0.02 0.01 0.00 0.00 0.00 9 6 -0.02 0.07 0.00 0.02 0.05 0.03 -0.01 -0.02 -0.01 10 6 0.00 0.03 0.00 0.01 0.00 0.03 -0.01 0.00 -0.01 11 1 0.01 -0.18 -0.04 0.01 -0.06 0.02 -0.01 0.04 -0.01 12 1 0.18 0.10 0.05 0.06 0.01 0.05 -0.04 -0.02 -0.03 13 1 -0.16 0.11 -0.01 -0.03 0.02 0.00 0.02 -0.02 -0.01 14 1 0.04 0.11 -0.02 0.07 0.09 0.00 -0.03 -0.04 0.00 15 1 -0.07 0.12 0.03 -0.01 0.09 0.07 0.01 -0.04 -0.03 16 6 -0.04 -0.03 -0.01 0.05 0.02 -0.02 -0.01 0.00 0.01 17 6 0.04 -0.07 0.01 0.01 -0.01 0.01 -0.01 0.02 0.00 18 1 -0.31 0.18 -0.18 0.15 -0.16 0.07 -0.02 0.04 0.00 19 1 -0.03 -0.49 0.28 0.03 0.15 -0.10 -0.01 0.01 0.01 20 1 0.54 0.08 -0.04 -0.21 -0.06 0.08 0.01 0.02 -0.02 21 1 -0.04 -0.05 -0.02 0.09 0.03 0.02 -0.02 0.01 0.00 22 1 -0.05 0.01 0.01 0.07 0.03 -0.07 -0.01 0.00 0.02 23 1 -0.01 -0.04 -0.01 0.01 0.06 0.02 0.00 -0.01 -0.01 24 1 -0.01 -0.01 -0.01 0.07 -0.01 -0.02 -0.02 0.02 -0.01 25 1 0.01 0.01 0.00 -0.03 -0.09 -0.13 0.00 0.03 0.05 26 6 -0.01 0.01 0.01 -0.01 0.02 0.02 0.01 -0.01 0.00 27 8 -0.01 0.01 0.00 0.00 0.03 0.01 0.00 -0.01 0.00 28 8 -0.01 0.01 0.01 -0.01 0.07 0.08 0.02 -0.03 -0.02 29 6 -0.02 -0.01 -0.01 -0.07 -0.03 -0.06 0.03 0.00 0.00 30 6 -0.01 -0.01 0.01 -0.02 -0.02 0.01 0.01 0.01 -0.01 31 1 -0.09 0.01 -0.02 -0.38 0.05 -0.11 0.06 0.00 0.01 32 1 0.05 -0.06 -0.03 0.28 -0.25 -0.16 -0.04 0.04 0.02 33 1 0.01 0.04 0.09 0.09 0.16 0.41 0.00 0.00 -0.07 34 1 -0.04 0.00 -0.02 -0.19 0.02 -0.15 0.06 0.00 0.02 35 1 -0.02 -0.03 -0.01 -0.02 -0.17 -0.10 0.03 0.03 0.01 36 1 0.01 0.00 0.00 0.02 0.01 0.00 0.01 -0.02 0.00 37 1 0.00 0.01 0.00 -0.01 -0.02 0.03 -0.03 0.01 -0.01 38 1 0.00 0.00 -0.01 -0.02 -0.02 -0.01 -0.07 0.04 -0.05 39 7 0.02 0.01 -0.01 0.06 0.00 -0.02 0.03 0.03 -0.06 40 1 0.08 0.02 -0.03 0.21 0.04 -0.09 0.63 0.15 -0.31 41 1 0.02 0.02 0.05 0.06 0.02 0.14 -0.07 0.26 0.56 42 1 -0.01 0.00 -0.01 -0.04 0.00 -0.02 -0.06 -0.02 0.00 43 7 0.01 0.02 0.01 -0.01 -0.01 0.01 -0.05 -0.06 0.04 44 1 0.03 0.04 0.00 0.00 -0.02 0.02 -0.05 -0.11 0.05 45 6 0.01 0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 0.03 46 8 0.01 0.00 0.01 0.01 0.00 0.02 0.04 0.00 0.05 47 6 0.00 -0.01 0.00 -0.01 0.00 -0.01 -0.02 0.01 -0.02 48 1 0.01 -0.01 -0.01 0.00 0.00 -0.03 0.00 0.00 -0.04 49 1 -0.02 0.00 0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.03 50 1 -0.01 -0.02 -0.01 -0.03 0.00 -0.01 -0.06 0.03 -0.02 25 26 27 A A A Frequencies -- 311.9935 321.3658 356.8208 Red. masses -- 2.3527 2.4491 4.4940 Frc consts -- 0.1349 0.1490 0.3371 IR Inten -- 8.0689 23.3712 17.3347 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 -0.09 2 6 -0.01 0.00 0.02 0.00 0.04 0.03 0.01 -0.01 -0.07 3 6 -0.02 -0.01 0.01 -0.03 0.01 0.00 0.06 0.00 -0.03 4 6 -0.01 -0.02 -0.02 0.01 0.04 0.00 0.08 0.01 0.05 5 6 0.00 -0.03 -0.04 0.02 0.03 0.01 0.06 0.01 0.01 6 6 0.02 0.01 -0.01 0.02 0.01 -0.01 0.06 0.03 -0.10 7 8 0.02 0.03 -0.03 0.02 0.00 -0.01 0.07 0.04 -0.07 8 6 0.13 -0.02 0.01 -0.06 0.01 -0.01 -0.02 0.02 -0.03 9 6 0.15 -0.03 -0.07 -0.08 0.00 0.04 -0.05 -0.02 0.04 10 6 -0.11 0.00 -0.06 0.06 -0.01 0.04 0.05 -0.01 0.05 11 1 -0.20 -0.09 0.18 0.11 0.05 -0.09 0.09 0.04 -0.06 12 1 -0.15 0.06 -0.20 0.08 -0.04 0.11 0.06 -0.03 0.10 13 1 -0.28 0.06 -0.15 0.16 -0.04 0.09 0.13 -0.04 0.09 14 1 0.15 -0.05 -0.02 -0.10 0.00 0.02 -0.07 -0.03 0.05 15 1 0.17 -0.03 -0.03 -0.07 -0.01 0.01 -0.01 -0.05 0.02 16 6 -0.01 -0.02 0.12 -0.02 0.01 -0.05 -0.03 0.03 -0.01 17 6 -0.04 0.12 0.02 0.02 -0.05 -0.01 0.00 0.02 0.00 18 1 -0.19 0.33 -0.02 0.06 -0.12 0.00 0.00 0.03 0.01 19 1 -0.08 0.08 0.14 0.04 -0.07 -0.05 0.01 0.00 -0.01 20 1 0.12 0.11 -0.19 -0.01 -0.03 0.08 0.01 0.03 0.01 21 1 -0.12 0.03 0.04 0.02 -0.01 -0.03 -0.05 0.04 -0.01 22 1 -0.05 -0.12 0.21 -0.01 0.05 -0.07 -0.04 0.03 0.01 23 1 0.22 -0.11 0.05 -0.11 0.03 -0.05 -0.06 -0.02 -0.10 24 1 0.05 0.00 -0.01 0.01 0.00 -0.01 0.03 0.07 -0.11 25 1 -0.01 -0.04 -0.05 0.03 0.04 0.02 0.02 0.02 0.04 26 6 -0.01 0.00 0.00 -0.01 0.02 0.00 0.05 -0.01 0.01 27 8 0.01 0.01 0.00 -0.06 0.01 0.01 0.25 0.00 -0.10 28 8 -0.01 0.02 0.01 0.02 -0.02 -0.01 -0.07 0.02 -0.02 29 6 -0.03 -0.01 0.00 0.02 -0.01 0.00 -0.13 -0.09 0.10 30 6 -0.02 -0.01 0.01 0.00 0.01 0.00 -0.20 -0.09 0.12 31 1 -0.04 -0.01 0.00 -0.01 0.01 0.01 -0.24 -0.10 0.15 32 1 0.00 -0.02 0.00 -0.03 0.01 0.01 -0.28 -0.08 0.16 33 1 -0.01 0.00 0.04 0.00 0.03 -0.04 -0.18 0.00 0.03 34 1 -0.05 0.00 0.00 0.04 -0.01 0.00 -0.14 -0.11 0.14 35 1 -0.03 -0.03 0.00 0.02 0.01 0.00 -0.19 -0.07 0.13 36 1 -0.03 0.01 0.01 -0.09 0.00 0.00 0.14 -0.05 -0.03 37 1 -0.01 -0.01 0.02 -0.03 0.03 -0.06 0.03 0.03 0.00 38 1 -0.01 -0.01 0.02 0.01 0.02 0.03 0.01 -0.07 -0.06 39 7 0.08 0.02 0.00 0.17 0.09 -0.02 -0.08 0.03 0.05 40 1 -0.12 -0.01 0.08 -0.18 0.04 0.12 -0.22 0.09 0.09 41 1 0.17 -0.13 -0.20 0.39 -0.22 -0.40 -0.12 0.07 -0.01 42 1 0.01 0.01 0.00 0.04 0.03 -0.01 -0.05 0.03 -0.10 43 7 -0.05 -0.07 0.01 -0.08 -0.14 0.01 0.00 -0.03 0.03 44 1 -0.10 -0.19 0.03 -0.21 -0.42 0.06 0.07 -0.05 0.05 45 6 -0.03 -0.04 0.02 -0.06 -0.08 0.03 -0.03 0.00 0.07 46 8 0.00 0.00 0.02 0.01 -0.01 0.03 -0.01 0.00 0.08 47 6 -0.01 0.03 -0.02 0.00 0.05 -0.02 -0.07 0.04 -0.08 48 1 -0.01 0.06 -0.03 -0.03 0.10 -0.01 0.03 0.02 -0.19 49 1 0.06 0.02 -0.07 0.14 0.02 -0.11 -0.03 0.03 -0.13 50 1 -0.05 0.10 -0.02 -0.04 0.17 0.00 -0.22 0.11 -0.10 28 29 30 A A A Frequencies -- 370.9961 388.0680 408.8452 Red. masses -- 3.0053 4.1237 3.2424 Frc consts -- 0.2437 0.3659 0.3193 IR Inten -- 4.7461 0.7143 8.9045 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.10 0.17 -0.02 0.08 -0.07 0.09 0.01 0.03 2 6 0.03 0.15 0.11 -0.06 0.10 -0.04 0.10 0.01 0.02 3 6 -0.08 -0.01 -0.01 -0.06 -0.05 0.02 0.08 -0.02 -0.02 4 6 0.00 -0.03 -0.03 -0.03 -0.07 0.09 -0.01 -0.06 -0.05 5 6 0.03 -0.08 -0.04 -0.09 -0.06 0.00 0.04 -0.03 0.02 6 6 0.06 -0.01 0.09 -0.05 0.06 -0.09 0.08 0.01 0.01 7 8 0.00 0.03 0.00 -0.09 0.12 -0.10 0.08 0.03 -0.08 8 6 0.01 0.01 -0.01 0.06 -0.03 0.00 0.03 0.04 -0.06 9 6 0.01 -0.02 0.01 0.08 0.06 0.08 -0.01 -0.04 0.04 10 6 0.00 0.00 0.01 0.03 0.01 0.11 0.04 -0.02 0.05 11 1 0.00 0.02 0.02 0.03 -0.07 0.12 0.06 0.04 0.00 12 1 -0.02 -0.01 0.00 0.09 0.03 0.13 0.02 -0.04 0.07 13 1 0.01 -0.01 0.01 -0.03 0.03 0.08 0.11 -0.04 0.09 14 1 -0.01 -0.04 0.02 0.23 0.14 0.07 -0.08 -0.09 0.07 15 1 0.04 -0.04 0.00 0.00 0.16 0.17 0.08 -0.11 0.01 16 6 -0.03 -0.02 -0.03 0.02 -0.08 -0.01 -0.06 0.04 -0.02 17 6 0.00 -0.05 -0.02 0.01 -0.07 -0.05 -0.01 0.01 0.01 18 1 -0.02 -0.05 -0.04 -0.01 -0.06 -0.06 -0.03 0.03 0.00 19 1 0.01 -0.12 -0.01 0.00 -0.07 -0.04 0.00 -0.08 0.01 20 1 0.06 -0.02 0.01 0.02 -0.07 -0.07 0.06 0.05 0.04 21 1 -0.07 -0.01 -0.06 -0.01 -0.09 -0.04 -0.16 0.10 -0.08 22 1 -0.05 -0.06 0.02 0.01 -0.15 0.01 -0.11 -0.01 0.07 23 1 0.02 0.01 0.00 0.08 -0.07 0.00 -0.01 0.01 -0.11 24 1 0.14 -0.14 0.14 -0.07 0.09 -0.10 0.06 -0.03 0.02 25 1 0.04 -0.11 -0.10 -0.21 -0.10 0.01 0.05 -0.01 0.04 26 6 0.02 -0.01 -0.02 0.01 -0.09 0.06 -0.05 -0.06 0.02 27 8 0.09 0.02 -0.02 0.09 -0.09 0.02 -0.10 -0.04 0.08 28 8 0.02 0.00 0.02 -0.05 -0.03 0.02 -0.09 0.03 0.04 29 6 0.00 -0.06 0.03 0.00 0.08 -0.04 -0.08 0.12 -0.04 30 6 -0.08 -0.02 0.03 0.11 0.02 -0.04 0.09 0.01 -0.04 31 1 -0.15 -0.03 0.06 0.23 0.04 -0.08 0.24 0.04 -0.10 32 1 -0.13 -0.04 0.06 0.21 0.04 -0.09 0.25 0.03 -0.11 33 1 -0.05 0.08 -0.01 0.07 -0.14 0.04 0.05 -0.20 0.11 34 1 -0.03 -0.05 0.02 0.03 0.08 -0.03 -0.09 0.12 -0.05 35 1 0.00 -0.08 0.02 0.01 0.09 -0.05 -0.06 0.09 -0.06 36 1 -0.35 -0.11 0.03 -0.08 -0.15 0.04 0.09 0.03 -0.02 37 1 0.01 -0.07 -0.28 -0.02 -0.08 -0.06 0.12 -0.09 0.03 38 1 0.10 0.32 0.05 -0.07 0.10 -0.04 0.14 0.04 0.00 39 7 -0.04 0.03 -0.08 -0.09 0.14 -0.01 -0.06 -0.08 0.01 40 1 0.23 -0.10 -0.15 -0.23 0.17 0.04 0.06 -0.12 -0.02 41 1 -0.15 0.19 0.08 -0.10 0.13 -0.09 -0.22 0.13 0.12 42 1 0.19 0.10 0.16 -0.03 0.13 -0.09 0.13 0.02 0.03 43 7 -0.03 -0.02 -0.03 -0.02 -0.02 0.00 0.04 -0.03 0.00 44 1 -0.21 -0.11 -0.05 -0.05 -0.13 0.02 -0.07 -0.28 0.04 45 6 -0.02 -0.02 -0.07 0.00 -0.04 0.01 -0.03 -0.02 0.04 46 8 -0.07 0.05 -0.09 0.08 -0.04 0.02 -0.10 0.05 0.03 47 6 0.02 0.00 0.02 0.04 -0.01 0.04 -0.05 0.04 -0.09 48 1 -0.04 0.03 0.09 -0.02 0.02 0.11 0.04 0.04 -0.20 49 1 0.06 -0.01 0.02 0.09 -0.02 0.04 0.02 0.03 -0.16 50 1 0.10 0.00 0.04 0.11 0.00 0.06 -0.23 0.15 -0.10 31 32 33 A A A Frequencies -- 420.3630 425.8030 440.5867 Red. masses -- 2.7336 2.3119 4.0464 Frc consts -- 0.2846 0.2470 0.4628 IR Inten -- 5.0675 17.2896 18.3209 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 0.06 -0.01 0.00 0.02 0.02 0.00 2 6 -0.02 -0.01 0.05 0.07 0.00 -0.03 0.00 0.12 -0.09 3 6 -0.09 -0.04 0.01 0.06 0.01 -0.05 0.03 0.02 -0.03 4 6 0.07 0.11 0.19 0.04 0.08 0.09 0.02 -0.01 0.04 5 6 0.04 -0.09 -0.07 0.01 -0.01 -0.03 0.02 -0.06 -0.03 6 6 0.05 -0.07 -0.08 -0.01 -0.03 0.01 0.05 -0.04 0.04 7 8 0.04 -0.02 -0.08 -0.11 0.02 0.06 0.11 -0.13 0.17 8 6 0.00 -0.01 -0.04 -0.03 -0.06 0.07 -0.08 -0.01 0.06 9 6 -0.01 0.02 0.03 0.01 0.05 -0.03 -0.07 -0.02 -0.09 10 6 0.03 0.00 0.04 -0.03 0.02 -0.05 -0.05 0.00 -0.14 11 1 0.05 -0.01 -0.02 -0.06 -0.05 0.01 -0.06 0.01 -0.11 12 1 0.07 0.00 0.08 -0.02 0.04 -0.07 -0.07 0.00 -0.16 13 1 0.04 0.00 0.06 -0.11 0.05 -0.09 -0.05 0.00 -0.14 14 1 0.04 0.05 0.03 0.12 0.13 -0.09 -0.15 -0.05 -0.11 15 1 -0.04 0.05 0.06 -0.12 0.15 0.00 -0.07 -0.05 -0.17 16 6 0.01 0.03 0.04 0.08 -0.08 0.03 0.03 0.02 0.01 17 6 -0.01 0.08 0.03 0.01 -0.04 -0.03 0.01 0.02 0.03 18 1 -0.01 0.11 0.05 0.03 -0.05 -0.01 0.03 0.00 0.04 19 1 -0.01 0.13 0.03 0.00 0.07 -0.03 0.01 0.06 0.01 20 1 -0.03 0.05 -0.03 -0.07 -0.08 -0.07 -0.04 0.01 0.03 21 1 0.02 0.06 0.06 0.19 -0.16 0.09 0.14 -0.04 0.09 22 1 0.01 0.06 0.03 0.13 -0.02 -0.10 0.07 0.10 -0.09 23 1 -0.02 -0.05 -0.09 0.00 -0.04 0.12 -0.08 0.04 0.09 24 1 0.09 -0.10 -0.07 0.04 -0.01 0.00 0.11 -0.01 0.03 25 1 0.02 -0.16 -0.21 0.04 -0.03 -0.09 0.02 -0.09 -0.10 26 6 0.01 0.06 0.07 0.01 0.04 0.03 0.00 -0.08 0.06 27 8 -0.10 -0.02 -0.02 -0.03 0.00 -0.03 0.05 -0.09 0.03 28 8 -0.02 -0.02 -0.05 -0.01 -0.01 -0.03 -0.08 -0.02 0.03 29 6 0.00 0.02 0.01 0.00 0.00 0.01 -0.07 0.08 -0.02 30 6 0.01 0.01 0.00 -0.01 0.00 0.01 0.05 0.00 -0.02 31 1 0.05 0.01 0.00 0.00 0.00 0.01 0.17 0.03 -0.06 32 1 0.00 0.02 0.01 -0.02 0.01 0.01 0.17 0.02 -0.07 33 1 0.00 -0.03 -0.02 -0.01 0.00 -0.02 0.02 -0.16 0.08 34 1 0.05 0.00 0.05 0.03 -0.01 0.03 -0.04 0.07 -0.01 35 1 -0.04 0.08 0.03 -0.02 0.03 0.02 -0.05 0.08 -0.03 36 1 -0.35 -0.37 0.07 0.00 -0.15 -0.02 0.06 -0.07 -0.02 37 1 -0.11 0.05 -0.39 0.06 0.04 -0.18 0.05 0.00 -0.07 38 1 -0.03 0.00 0.05 0.10 0.00 -0.03 0.04 0.14 -0.10 39 7 0.02 -0.03 -0.01 -0.03 -0.02 0.02 -0.03 0.20 -0.03 40 1 0.08 -0.07 -0.02 0.01 0.00 0.00 -0.21 0.26 0.02 41 1 0.05 -0.06 0.01 -0.11 0.09 0.08 0.01 0.14 -0.14 42 1 0.00 0.07 -0.04 0.07 -0.01 -0.01 0.02 0.00 0.01 43 7 0.00 -0.01 0.01 0.07 0.05 -0.02 -0.02 -0.07 0.01 44 1 0.20 0.37 -0.05 -0.23 -0.61 0.08 0.19 0.38 -0.05 45 6 0.02 0.04 -0.01 -0.02 -0.04 0.04 0.01 0.01 0.00 46 8 -0.02 0.01 -0.01 -0.05 0.01 0.03 -0.02 0.02 0.00 47 6 -0.01 -0.01 -0.01 -0.02 0.03 -0.05 -0.01 0.00 -0.01 48 1 0.03 -0.06 -0.04 0.03 0.05 -0.12 0.02 -0.03 -0.03 49 1 -0.09 0.00 0.02 0.08 0.01 -0.12 -0.04 0.00 -0.01 50 1 -0.02 -0.07 -0.03 -0.14 0.14 -0.05 -0.02 -0.03 -0.02 34 35 36 A A A Frequencies -- 457.2454 466.1225 498.0904 Red. masses -- 2.3210 2.4678 4.4979 Frc consts -- 0.2859 0.3159 0.6575 IR Inten -- 40.3162 2.2695 20.3386 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 -0.01 -0.03 -0.03 -0.02 -0.06 0.06 0.10 2 6 -0.03 -0.01 0.03 -0.01 -0.05 -0.05 0.11 -0.05 0.08 3 6 -0.04 0.00 0.01 0.01 0.00 -0.02 0.12 0.07 -0.10 4 6 0.01 0.01 0.01 0.04 0.07 0.09 0.10 0.11 -0.03 5 6 -0.03 0.03 -0.05 -0.02 -0.02 -0.09 -0.03 0.20 -0.13 6 6 -0.03 0.01 -0.05 0.01 0.03 0.03 -0.05 0.09 -0.02 7 8 0.13 -0.10 0.01 -0.03 0.05 0.12 -0.02 0.05 -0.02 8 6 -0.01 0.01 -0.03 0.07 0.13 0.02 -0.03 -0.03 0.03 9 6 -0.04 -0.02 -0.01 0.09 -0.06 -0.01 -0.02 0.02 -0.01 10 6 0.01 -0.01 -0.01 -0.01 -0.01 0.01 -0.01 0.01 -0.02 11 1 0.02 0.02 -0.05 -0.05 0.05 0.14 -0.01 -0.02 -0.03 12 1 0.01 -0.01 0.01 -0.12 -0.04 -0.07 0.01 0.01 -0.01 13 1 0.04 -0.01 0.02 -0.01 -0.03 -0.03 -0.02 0.01 -0.03 14 1 -0.08 -0.05 0.00 -0.14 -0.21 0.06 0.04 0.06 -0.03 15 1 0.00 -0.06 -0.03 0.30 -0.24 -0.07 -0.09 0.07 0.00 16 6 -0.01 0.05 0.01 -0.09 0.06 -0.12 0.03 -0.06 0.02 17 6 0.00 0.06 0.04 0.00 -0.09 -0.03 0.01 -0.03 -0.02 18 1 0.00 0.08 0.05 -0.02 -0.19 -0.09 0.01 -0.01 -0.01 19 1 0.00 0.07 0.03 0.01 -0.30 -0.02 0.00 0.03 -0.03 20 1 0.00 0.06 0.03 0.10 0.02 0.18 -0.02 -0.05 -0.07 21 1 -0.02 0.08 0.03 -0.26 0.12 -0.24 0.10 -0.11 0.06 22 1 -0.02 0.09 0.02 -0.17 -0.11 0.07 0.06 -0.02 -0.04 23 1 -0.04 0.00 -0.06 0.10 0.23 0.12 -0.02 -0.07 0.01 24 1 -0.03 0.00 -0.04 0.12 0.09 0.02 0.02 0.01 0.02 25 1 -0.09 0.00 -0.06 -0.06 -0.10 -0.22 -0.06 0.16 -0.17 26 6 0.01 -0.03 0.02 0.01 0.02 0.04 0.02 -0.07 0.06 27 8 0.04 -0.03 0.00 -0.01 -0.01 -0.01 0.07 -0.08 0.01 28 8 -0.02 -0.01 0.01 -0.01 -0.01 -0.02 -0.07 -0.02 0.02 29 6 -0.02 0.02 0.00 -0.01 0.01 0.00 -0.09 0.06 -0.01 30 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 31 1 0.04 0.00 -0.01 0.02 0.00 0.00 0.11 0.01 -0.03 32 1 0.04 0.01 -0.02 0.00 0.00 0.00 0.10 0.01 -0.04 33 1 0.00 -0.04 0.02 0.00 -0.02 0.00 -0.02 -0.15 0.09 34 1 -0.01 0.02 0.00 0.01 0.00 0.02 -0.07 0.06 0.01 35 1 -0.01 0.02 0.00 -0.02 0.03 0.01 -0.09 0.07 -0.01 36 1 -0.10 -0.04 0.02 0.01 -0.15 0.00 -0.01 0.02 -0.08 37 1 -0.05 0.02 -0.07 -0.04 0.07 -0.11 0.05 0.16 -0.20 38 1 -0.05 0.00 0.03 -0.01 -0.09 -0.04 0.22 -0.03 0.05 39 7 -0.02 -0.03 0.00 0.01 -0.01 0.02 0.05 -0.17 0.02 40 1 0.05 -0.04 -0.02 -0.03 0.06 0.03 0.13 -0.29 0.02 41 1 -0.02 -0.01 0.04 0.04 -0.04 0.03 -0.05 -0.06 0.03 42 1 -0.06 0.08 -0.03 -0.06 -0.07 0.00 -0.03 0.09 0.08 43 7 0.02 0.17 -0.02 0.00 0.02 0.00 -0.16 -0.10 0.03 44 1 -0.44 -0.70 0.09 -0.02 -0.04 0.01 -0.03 0.37 -0.06 45 6 -0.03 -0.03 -0.03 0.00 0.00 0.00 -0.05 -0.02 -0.06 46 8 0.07 -0.05 -0.02 0.02 -0.01 0.00 0.08 -0.01 -0.03 47 6 0.02 0.00 0.05 0.00 0.00 0.01 -0.01 0.00 0.06 48 1 -0.09 0.08 0.16 -0.02 0.01 0.03 -0.14 0.06 0.20 49 1 0.11 -0.01 0.07 0.00 0.00 0.02 0.01 0.00 0.10 50 1 0.14 0.02 0.09 0.02 -0.01 0.01 0.16 -0.05 0.09 37 38 39 A A A Frequencies -- 528.7718 554.8027 567.8783 Red. masses -- 3.4333 3.6691 3.9707 Frc consts -- 0.5656 0.6654 0.7545 IR Inten -- 0.9459 16.5532 7.8916 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 -0.13 -0.05 -0.08 0.07 -0.01 0.08 0.01 2 6 -0.05 0.01 0.15 -0.16 -0.09 -0.07 0.08 0.00 -0.07 3 6 -0.14 -0.03 0.08 -0.07 0.04 0.00 0.11 -0.16 0.04 4 6 0.01 -0.05 -0.05 0.08 0.03 -0.06 0.02 -0.10 0.08 5 6 0.03 0.02 0.02 0.20 -0.03 0.02 0.03 -0.13 0.04 6 6 0.08 0.14 -0.12 0.18 -0.04 0.08 0.08 0.06 -0.02 7 8 0.09 0.11 0.10 -0.02 0.15 -0.06 0.09 0.06 0.00 8 6 -0.04 0.01 0.11 -0.02 -0.02 0.02 -0.02 0.00 0.04 9 6 -0.04 0.00 -0.05 -0.03 0.01 -0.01 -0.04 0.00 -0.02 10 6 -0.03 0.00 -0.09 -0.01 0.00 -0.02 -0.01 0.00 -0.04 11 1 -0.05 0.00 -0.05 0.00 0.00 -0.04 -0.01 0.00 -0.06 12 1 -0.06 0.00 -0.11 0.01 0.00 0.00 0.00 0.00 -0.03 13 1 -0.05 0.00 -0.11 0.00 0.00 -0.01 0.00 0.00 -0.04 14 1 -0.12 -0.03 -0.07 0.00 0.04 -0.03 -0.05 0.00 -0.03 15 1 -0.04 -0.03 -0.12 -0.08 0.04 -0.01 -0.06 0.00 -0.05 16 6 0.02 -0.06 0.00 0.02 -0.05 0.02 0.01 -0.04 0.02 17 6 0.01 -0.07 -0.05 0.00 -0.04 -0.03 0.01 -0.02 -0.02 18 1 0.03 -0.10 -0.04 0.01 -0.02 -0.02 0.01 -0.01 0.00 19 1 0.02 -0.08 -0.06 0.00 0.00 -0.03 0.01 0.00 -0.03 20 1 0.00 -0.07 -0.02 -0.01 -0.06 -0.07 0.00 -0.04 -0.04 21 1 0.11 -0.16 0.03 0.07 -0.11 0.04 0.07 -0.08 0.05 22 1 0.06 -0.05 -0.09 0.05 -0.04 -0.03 0.04 -0.02 -0.04 23 1 -0.04 -0.01 0.10 -0.03 -0.08 -0.03 -0.04 -0.05 -0.01 24 1 0.08 0.32 -0.18 0.27 -0.11 0.12 0.12 0.06 -0.02 25 1 -0.06 0.05 0.12 0.32 0.02 0.04 -0.07 -0.15 0.05 26 6 0.00 -0.02 -0.03 0.03 -0.04 0.01 -0.01 0.09 -0.04 27 8 -0.01 0.00 0.02 -0.01 -0.06 0.04 -0.14 0.08 -0.01 28 8 0.00 0.01 0.01 -0.05 -0.01 0.02 0.04 0.06 -0.05 29 6 -0.01 0.01 0.00 -0.08 0.05 0.00 0.03 -0.03 0.01 30 6 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.02 -0.01 0.01 31 1 0.00 0.00 0.00 0.07 0.00 -0.02 -0.08 -0.02 0.03 32 1 0.01 0.00 0.00 0.06 0.00 -0.03 -0.08 -0.01 0.04 33 1 0.00 -0.01 0.01 -0.03 -0.12 0.07 0.00 0.08 -0.05 34 1 -0.02 0.01 -0.01 -0.07 0.04 0.00 0.00 -0.03 0.02 35 1 -0.01 -0.01 -0.01 -0.07 0.04 -0.01 -0.01 -0.02 0.02 36 1 -0.39 0.00 0.10 0.07 0.13 -0.03 0.32 -0.19 0.03 37 1 -0.10 -0.04 -0.10 -0.19 0.15 0.16 0.14 -0.22 0.16 38 1 -0.18 0.00 0.17 -0.19 -0.12 -0.05 0.17 0.01 -0.09 39 7 0.00 -0.10 0.00 0.02 0.04 0.01 -0.05 -0.01 0.03 40 1 0.13 -0.24 -0.02 -0.01 0.18 -0.02 -0.15 0.05 0.05 41 1 -0.02 -0.07 0.00 0.20 -0.16 0.05 -0.20 0.16 0.04 42 1 0.08 0.19 -0.19 -0.14 -0.25 0.14 -0.04 0.07 0.02 43 7 0.06 -0.02 -0.02 -0.01 0.11 0.01 -0.12 0.01 -0.01 44 1 0.17 0.00 0.00 -0.20 -0.14 0.03 -0.13 0.10 -0.03 45 6 0.03 0.03 0.05 0.01 0.05 -0.05 -0.11 -0.01 -0.07 46 8 0.00 -0.01 0.04 0.00 -0.03 -0.05 0.13 -0.05 -0.02 47 6 0.00 0.00 -0.02 -0.01 0.01 0.02 -0.11 0.06 0.08 48 1 0.08 -0.05 -0.10 -0.05 -0.01 0.08 -0.30 0.17 0.27 49 1 -0.05 0.01 -0.03 -0.10 0.03 0.10 -0.04 0.06 0.14 50 1 -0.08 0.00 -0.04 0.08 -0.08 0.02 0.11 0.01 0.12 40 41 42 A A A Frequencies -- 603.2329 634.0075 676.5714 Red. masses -- 3.2504 3.0017 3.0145 Frc consts -- 0.6969 0.7109 0.8130 IR Inten -- 2.4026 2.4302 6.6380 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.03 0.05 0.04 0.00 -0.07 0.09 -0.09 -0.01 2 6 -0.05 -0.05 -0.06 0.01 0.04 0.06 -0.02 -0.03 -0.03 3 6 -0.01 -0.04 0.02 -0.03 0.06 -0.01 -0.04 0.05 0.01 4 6 0.00 -0.01 0.03 0.02 0.01 -0.06 -0.06 0.05 0.04 5 6 -0.03 0.00 -0.03 0.12 -0.02 0.06 -0.09 0.01 -0.04 6 6 0.01 0.07 0.00 0.02 -0.13 -0.07 -0.01 0.07 0.18 7 8 0.06 0.04 -0.01 -0.10 -0.06 0.04 0.07 0.04 -0.05 8 6 -0.01 0.00 0.01 0.00 0.01 0.01 0.01 -0.01 -0.03 9 6 -0.03 0.01 -0.01 0.05 0.00 0.00 -0.05 0.01 0.00 10 6 -0.01 0.00 -0.02 0.01 0.00 0.02 -0.01 0.00 -0.01 11 1 0.00 0.00 -0.05 -0.02 0.00 0.09 0.02 0.00 -0.10 12 1 0.01 -0.01 0.01 -0.02 0.01 -0.01 0.03 -0.01 0.04 13 1 0.01 -0.01 -0.03 -0.02 0.01 0.00 0.03 -0.01 0.01 14 1 -0.04 0.00 0.00 0.05 -0.01 0.01 -0.04 0.01 0.02 15 1 -0.04 0.00 -0.02 0.06 0.00 0.02 -0.05 0.00 0.00 16 6 0.01 -0.03 0.02 -0.01 0.04 -0.03 0.01 -0.03 0.03 17 6 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 -0.01 0.00 18 1 0.01 0.01 0.00 -0.01 -0.03 -0.01 0.00 0.04 0.01 19 1 0.00 0.00 -0.02 -0.01 -0.02 0.02 0.00 0.03 -0.01 20 1 0.00 -0.02 -0.04 0.00 0.03 0.06 0.00 -0.03 -0.07 21 1 0.04 -0.05 0.04 -0.05 0.05 -0.05 0.03 -0.02 0.04 22 1 0.03 -0.01 -0.02 -0.03 0.02 0.02 0.02 -0.03 0.00 23 1 -0.02 -0.05 -0.03 0.03 0.09 0.08 -0.01 -0.09 -0.10 24 1 0.03 0.04 0.02 0.01 -0.06 -0.10 -0.08 0.02 0.19 25 1 -0.12 -0.04 -0.06 0.30 0.12 0.23 -0.18 -0.21 -0.41 26 6 0.00 0.01 0.00 0.02 -0.01 0.02 -0.06 -0.05 -0.07 27 8 -0.01 0.01 0.00 0.00 -0.03 0.01 0.05 0.02 0.01 28 8 0.01 0.01 -0.01 -0.01 -0.01 0.00 0.00 -0.02 0.04 29 6 0.01 -0.01 0.00 -0.03 0.02 0.00 0.03 -0.01 0.00 30 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.01 -0.01 31 1 -0.01 0.00 0.01 0.02 0.00 -0.01 0.01 0.01 -0.02 32 1 -0.01 0.00 0.01 0.02 0.00 -0.01 0.01 0.00 -0.01 33 1 0.00 0.02 -0.01 -0.02 -0.04 0.03 0.02 0.02 -0.02 34 1 0.01 -0.01 0.00 -0.02 0.01 0.00 0.02 0.00 -0.03 35 1 0.00 0.00 0.00 -0.02 0.02 0.00 0.05 -0.04 -0.01 36 1 0.12 -0.05 0.01 -0.15 0.14 -0.01 -0.15 -0.11 0.04 37 1 -0.07 0.00 0.12 0.01 0.03 -0.05 -0.05 0.08 -0.15 38 1 -0.03 -0.07 -0.05 -0.05 0.04 0.07 -0.09 -0.05 -0.01 39 7 0.00 -0.01 0.01 0.00 0.00 -0.02 0.01 0.00 0.01 40 1 -0.01 0.09 0.00 0.10 -0.09 -0.04 0.03 0.05 -0.02 41 1 0.03 -0.03 0.08 -0.02 0.03 0.01 0.06 -0.06 0.05 42 1 -0.19 0.00 0.07 0.04 0.14 -0.13 0.20 -0.36 0.08 43 7 0.02 0.08 0.10 0.03 0.07 -0.04 0.10 0.00 -0.11 44 1 0.04 0.33 0.03 0.21 0.34 -0.07 0.26 0.13 -0.10 45 6 -0.05 -0.25 0.02 -0.15 -0.17 -0.02 -0.07 -0.07 0.01 46 8 -0.06 0.16 -0.03 0.11 0.04 0.02 0.08 0.00 0.04 47 6 0.15 -0.12 -0.06 -0.10 0.03 0.04 -0.13 0.06 0.04 48 1 0.07 0.15 -0.05 -0.28 0.30 0.15 -0.18 0.16 0.05 49 1 0.62 -0.19 -0.25 0.28 -0.03 -0.06 0.03 0.04 -0.02 50 1 0.06 0.18 -0.01 -0.05 0.22 0.09 -0.17 0.17 0.06 43 44 45 A A A Frequencies -- 740.9616 779.0261 783.8497 Red. masses -- 4.9933 1.2347 1.3674 Frc consts -- 1.6152 0.4415 0.4950 IR Inten -- 14.5228 3.0784 0.6935 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.05 0.01 0.00 0.00 -0.01 0.00 -0.01 2 6 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 3 6 -0.08 0.03 -0.07 -0.01 -0.02 0.01 0.01 0.00 0.00 4 6 -0.17 -0.02 -0.07 0.01 -0.01 -0.01 0.01 0.00 0.00 5 6 -0.10 -0.06 -0.05 0.00 0.01 -0.02 0.01 0.00 0.00 6 6 0.04 0.01 0.01 0.01 0.03 0.02 -0.01 -0.01 -0.01 7 8 0.07 0.04 -0.01 0.00 0.01 0.03 -0.01 -0.01 0.01 8 6 0.01 0.02 0.01 0.00 -0.03 -0.02 0.05 0.04 -0.01 9 6 -0.03 0.02 0.00 -0.02 -0.10 0.00 -0.08 0.06 0.01 10 6 -0.01 0.00 -0.02 0.00 -0.02 -0.02 -0.02 0.02 -0.02 11 1 0.00 -0.03 -0.05 0.02 0.16 -0.05 0.04 -0.06 -0.21 12 1 0.00 -0.04 0.07 0.04 0.18 -0.32 0.05 -0.09 0.23 13 1 0.02 -0.03 -0.07 -0.01 0.12 0.35 0.07 -0.07 -0.12 14 1 -0.11 -0.04 0.05 0.30 0.20 -0.28 -0.18 -0.07 0.16 15 1 0.04 -0.06 -0.07 -0.27 0.22 0.34 0.04 -0.08 -0.11 16 6 0.01 -0.02 0.02 0.03 0.03 -0.03 0.11 -0.04 0.03 17 6 0.00 -0.02 -0.01 0.01 0.01 0.00 0.03 -0.02 -0.01 18 1 0.00 0.01 0.00 -0.07 -0.12 -0.12 -0.16 -0.13 -0.21 19 1 0.00 0.00 -0.02 -0.06 0.07 0.16 -0.13 0.22 0.30 20 1 0.00 -0.03 -0.05 -0.06 0.01 0.06 -0.14 -0.12 -0.14 21 1 0.02 -0.03 0.03 -0.18 0.02 -0.21 -0.28 -0.03 -0.30 22 1 0.02 -0.03 -0.01 -0.09 -0.04 0.23 -0.10 -0.13 0.48 23 1 0.01 -0.03 -0.02 -0.08 0.07 -0.05 0.02 0.12 -0.01 24 1 0.16 -0.04 0.05 0.03 0.04 0.02 -0.01 0.00 -0.01 25 1 0.04 0.18 0.36 -0.03 0.01 0.00 0.03 0.00 0.01 26 6 0.03 0.22 0.40 0.02 0.02 0.03 0.01 0.00 -0.01 27 8 0.03 -0.03 -0.15 -0.01 -0.01 0.00 0.00 0.00 0.00 28 8 -0.05 -0.12 -0.04 0.00 0.01 -0.01 0.00 0.01 0.00 29 6 0.04 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.03 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.01 -0.01 0.04 -0.01 -0.01 0.01 0.00 0.00 0.00 32 1 0.06 0.09 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 33 1 0.04 0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.15 -0.09 0.09 0.00 -0.01 0.02 -0.01 0.00 0.00 35 1 0.04 0.12 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 36 1 0.15 0.36 -0.13 0.00 0.00 0.00 -0.01 0.00 0.00 37 1 -0.05 -0.07 0.33 -0.01 -0.01 0.02 0.01 0.00 -0.02 38 1 0.10 -0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 0.01 39 7 0.02 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.05 -0.04 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 41 1 0.04 -0.06 0.03 0.00 -0.01 0.00 -0.01 0.01 -0.01 42 1 0.11 -0.06 0.06 0.03 -0.02 0.01 -0.02 0.03 -0.02 43 7 0.03 -0.01 -0.02 0.01 0.00 -0.01 0.00 0.00 0.00 44 1 0.04 0.01 -0.03 0.02 0.01 -0.01 0.00 -0.01 0.00 45 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 -0.05 0.03 0.01 0.00 0.00 0.00 0.01 0.00 0.00 48 1 -0.05 0.04 0.02 0.00 0.00 0.00 0.01 0.00 0.00 49 1 -0.04 0.02 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 50 1 -0.06 0.04 0.02 -0.01 0.01 0.00 0.01 -0.01 0.00 46 47 48 A A A Frequencies -- 795.5627 818.9695 870.5238 Red. masses -- 5.2701 1.1136 1.6455 Frc consts -- 1.9652 0.4401 0.7347 IR Inten -- 20.8207 0.3511 155.2305 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.02 0.00 0.00 0.00 0.00 -0.04 0.02 2 6 -0.05 0.00 0.05 0.00 0.00 0.00 -0.01 -0.03 0.05 3 6 0.03 -0.12 0.08 0.00 0.01 0.00 0.07 0.01 -0.06 4 6 0.17 -0.13 -0.12 -0.01 0.01 0.01 -0.01 -0.01 0.03 5 6 -0.03 0.12 -0.10 0.01 0.00 0.01 -0.03 -0.01 0.01 6 6 -0.09 0.07 0.10 0.00 0.00 0.00 0.00 -0.02 -0.04 7 8 -0.04 -0.04 -0.01 0.00 0.00 0.00 0.03 0.02 -0.02 8 6 0.01 -0.01 -0.05 0.00 0.00 0.00 -0.02 0.01 0.04 9 6 0.00 0.04 0.00 0.00 0.00 0.00 0.01 0.00 0.00 10 6 0.00 0.01 0.02 0.00 0.00 0.00 0.01 0.00 -0.01 11 1 0.01 -0.06 -0.01 0.00 0.00 0.00 -0.01 0.00 0.06 12 1 0.00 -0.07 0.16 0.00 0.00 0.00 -0.02 0.00 -0.05 13 1 0.02 -0.05 -0.11 0.00 0.00 0.00 -0.02 0.01 -0.02 14 1 -0.08 -0.07 0.13 0.00 0.00 0.00 -0.01 0.00 -0.03 15 1 0.10 -0.08 -0.11 0.00 0.00 0.00 -0.01 0.00 -0.01 16 6 -0.02 -0.02 0.01 0.00 0.00 0.00 0.00 0.01 0.00 17 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 18 1 0.03 0.10 0.08 0.00 0.00 0.00 -0.01 -0.07 -0.05 19 1 0.03 -0.01 -0.08 0.00 0.00 0.00 -0.01 -0.01 0.04 20 1 0.03 -0.01 -0.05 0.00 0.00 0.00 -0.02 0.02 0.06 21 1 0.08 0.03 0.11 0.00 0.00 0.00 -0.01 -0.06 -0.04 22 1 0.04 0.04 -0.12 0.00 0.00 0.00 -0.01 0.01 0.02 23 1 0.06 -0.05 -0.02 0.00 0.00 0.00 -0.02 -0.02 0.02 24 1 -0.10 -0.04 0.13 -0.01 0.01 -0.01 0.02 -0.01 -0.04 25 1 -0.19 0.13 0.00 0.01 -0.02 -0.03 -0.05 0.02 0.08 26 6 0.25 0.06 0.12 -0.02 -0.01 -0.02 -0.02 -0.02 -0.01 27 8 -0.12 -0.13 0.05 0.01 0.01 0.00 0.00 0.00 0.01 28 8 0.05 0.16 -0.15 0.01 0.01 0.03 -0.02 0.03 -0.01 29 6 -0.06 0.04 -0.03 -0.02 -0.04 -0.06 0.03 -0.02 0.00 30 6 -0.06 -0.06 0.04 -0.01 -0.02 -0.04 0.03 0.00 -0.01 31 1 -0.13 -0.12 0.16 -0.11 -0.23 0.39 -0.05 -0.01 0.02 32 1 -0.05 0.04 0.05 0.22 0.41 -0.08 -0.05 0.00 0.02 33 1 -0.04 0.01 0.06 0.05 0.08 0.15 0.05 0.11 -0.08 34 1 -0.11 -0.05 0.14 0.00 -0.27 0.43 -0.02 -0.03 0.02 35 1 -0.13 0.18 0.02 0.14 0.49 -0.05 -0.01 -0.02 0.02 36 1 -0.14 -0.09 0.09 0.00 -0.01 0.00 0.10 -0.05 -0.06 37 1 0.04 -0.10 -0.07 0.00 0.01 -0.01 0.10 -0.03 -0.04 38 1 -0.17 0.07 0.05 0.00 0.00 0.00 0.04 -0.04 0.04 39 7 -0.05 0.10 -0.03 0.00 0.00 0.00 -0.12 0.10 0.02 40 1 0.04 0.05 -0.06 -0.01 0.00 0.00 0.55 -0.33 -0.16 41 1 0.06 -0.02 -0.05 -0.01 0.01 0.00 0.37 -0.47 -0.22 42 1 0.14 -0.23 0.08 -0.01 0.01 -0.01 -0.01 -0.01 0.01 43 7 0.07 -0.01 -0.08 -0.01 0.00 0.00 0.01 0.00 0.02 44 1 0.14 0.02 -0.07 -0.01 0.00 0.00 -0.01 0.00 0.02 45 6 0.00 -0.02 0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 46 8 0.01 0.00 0.03 0.00 0.00 0.00 0.00 0.01 -0.01 47 6 -0.02 0.01 0.02 0.00 0.00 0.00 -0.02 0.01 0.00 48 1 0.03 0.00 -0.05 0.00 0.00 0.00 -0.04 0.02 0.02 49 1 0.01 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.01 50 1 -0.11 0.07 0.01 0.01 -0.01 0.00 0.00 0.01 0.01 49 50 51 A A A Frequencies -- 874.4967 881.1846 892.1260 Red. masses -- 1.8202 2.9307 2.0339 Frc consts -- 0.8201 1.3408 0.9538 IR Inten -- 1.4055 0.4512 11.8822 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 -0.07 0.04 0.07 0.01 0.06 0.09 0.06 2 6 0.02 0.01 0.03 -0.01 0.00 -0.04 -0.03 -0.03 -0.02 3 6 0.07 0.06 -0.02 -0.09 0.10 -0.09 -0.09 -0.09 -0.02 4 6 -0.01 -0.02 -0.03 -0.02 0.02 0.06 0.04 0.04 0.06 5 6 0.03 -0.06 0.04 -0.02 -0.07 0.03 -0.02 0.04 -0.05 6 6 -0.01 0.00 0.04 0.00 -0.01 -0.01 -0.01 0.00 -0.05 7 8 -0.01 0.01 0.03 0.00 -0.01 0.02 -0.04 -0.03 0.05 8 6 0.10 0.07 -0.07 0.03 0.02 -0.02 0.05 0.04 -0.06 9 6 -0.07 -0.01 0.02 -0.02 0.00 0.00 -0.03 0.00 0.00 10 6 -0.04 -0.01 -0.03 -0.01 0.00 -0.01 -0.02 -0.01 -0.01 11 1 0.06 0.10 -0.32 0.02 0.03 -0.09 0.03 0.04 -0.17 12 1 0.10 0.07 -0.03 0.03 0.02 -0.01 0.06 0.02 0.02 13 1 0.10 0.01 0.23 0.03 0.00 0.06 0.06 0.00 0.11 14 1 -0.01 0.05 -0.04 -0.01 0.01 -0.01 -0.01 0.01 0.00 15 1 0.02 0.02 0.23 0.01 0.00 0.06 0.04 -0.01 0.11 16 6 0.00 -0.04 0.05 0.00 -0.01 0.01 0.00 -0.02 0.03 17 6 -0.03 -0.06 0.00 -0.01 -0.02 0.00 -0.01 -0.04 0.01 18 1 0.07 0.29 0.21 0.02 0.08 0.06 0.03 0.19 0.13 19 1 0.08 -0.05 -0.25 0.02 -0.01 -0.07 0.04 0.00 -0.13 20 1 0.12 -0.10 -0.26 0.03 -0.03 -0.08 0.06 -0.08 -0.19 21 1 0.05 0.25 0.22 0.01 0.07 0.06 0.01 0.18 0.12 22 1 0.07 -0.15 -0.11 0.02 -0.05 -0.02 0.03 -0.07 -0.03 23 1 0.09 0.13 -0.04 0.02 0.06 0.00 0.05 0.13 0.00 24 1 -0.05 0.11 0.00 -0.01 0.02 -0.02 0.09 -0.03 -0.03 25 1 0.05 -0.11 -0.08 -0.05 -0.08 0.04 0.00 0.14 0.14 26 6 0.00 0.02 0.03 0.03 -0.09 0.00 0.01 -0.02 -0.07 27 8 0.00 0.00 -0.01 0.00 -0.12 0.08 0.00 0.03 0.00 28 8 0.00 -0.01 0.00 -0.06 0.19 -0.08 0.05 -0.04 0.02 29 6 0.00 0.00 0.00 0.07 -0.06 0.01 -0.03 0.04 -0.01 30 6 0.00 0.00 0.00 0.08 -0.03 -0.01 -0.05 0.00 0.02 31 1 0.01 0.01 -0.01 -0.25 -0.07 0.08 0.09 0.01 -0.01 32 1 0.01 0.00 -0.01 -0.23 -0.03 0.13 0.09 0.01 -0.05 33 1 -0.01 -0.02 0.01 0.17 0.42 -0.29 -0.09 -0.20 0.15 34 1 0.01 0.01 -0.01 -0.12 -0.08 0.08 0.04 0.04 -0.03 35 1 0.00 0.00 0.00 -0.12 -0.07 0.09 0.05 0.05 -0.04 36 1 -0.13 -0.01 0.01 0.11 0.25 -0.12 0.33 0.05 -0.08 37 1 0.15 0.00 -0.21 -0.23 0.21 0.18 -0.23 0.00 0.37 38 1 -0.08 -0.04 0.06 0.14 -0.01 -0.06 0.20 0.03 -0.08 39 7 -0.02 0.02 0.00 0.04 -0.07 0.01 -0.03 0.01 0.01 40 1 0.11 -0.13 -0.02 -0.08 0.04 0.04 0.14 -0.03 -0.05 41 1 0.02 -0.03 -0.08 -0.03 0.02 0.08 0.14 -0.19 0.00 42 1 -0.10 -0.01 -0.07 0.06 0.14 -0.02 0.15 0.18 0.02 43 7 -0.04 0.02 0.01 0.00 -0.02 0.00 0.05 -0.03 -0.02 44 1 -0.02 0.00 0.02 -0.01 -0.01 0.00 0.03 -0.01 -0.03 45 6 -0.02 0.01 0.01 0.01 0.00 0.00 0.02 -0.01 0.00 46 8 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 47 6 0.04 -0.02 -0.02 -0.01 0.01 0.00 -0.04 0.02 0.02 48 1 0.02 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.01 -0.02 49 1 0.05 -0.02 0.00 -0.02 0.01 0.01 -0.04 0.02 -0.01 50 1 0.08 -0.04 -0.01 -0.01 0.01 0.00 -0.10 0.06 0.02 52 53 54 A A A Frequencies -- 907.0081 929.5628 934.5409 Red. masses -- 2.2813 2.9673 1.8449 Frc consts -- 1.1057 1.5107 0.9493 IR Inten -- 3.4437 26.3649 9.2162 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.09 -0.05 0.00 -0.08 0.04 0.00 0.04 -0.02 2 6 0.00 0.00 -0.01 0.02 0.01 0.00 -0.01 0.00 0.00 3 6 -0.04 0.09 -0.10 0.00 0.08 -0.02 0.00 -0.04 0.01 4 6 -0.01 -0.03 0.01 -0.03 -0.01 0.03 0.01 0.00 -0.02 5 6 0.04 -0.12 0.09 -0.07 -0.03 0.02 0.04 0.02 0.00 6 6 -0.03 0.06 0.07 -0.07 -0.08 -0.06 0.01 0.02 0.03 7 8 0.01 -0.01 -0.01 0.08 0.01 -0.10 0.00 -0.02 0.01 8 6 -0.03 -0.05 0.00 -0.04 0.18 0.14 -0.11 0.06 -0.08 9 6 0.02 0.00 -0.01 0.01 0.01 0.01 0.05 0.01 -0.06 10 6 0.01 0.01 0.02 0.03 -0.03 -0.01 0.06 -0.02 0.09 11 1 -0.02 -0.05 0.10 -0.05 0.10 0.23 -0.06 -0.01 0.46 12 1 -0.03 -0.04 0.05 -0.08 0.09 -0.33 -0.11 0.01 -0.12 13 1 -0.03 -0.01 -0.10 -0.09 0.08 0.12 -0.12 0.05 0.00 14 1 0.04 -0.02 0.05 -0.24 0.04 -0.31 -0.07 0.01 -0.20 15 1 -0.03 0.00 -0.10 0.07 0.00 0.10 0.03 0.00 -0.11 16 6 0.00 0.01 -0.03 0.01 0.00 0.08 0.01 -0.01 0.06 17 6 0.01 0.04 0.01 0.01 -0.08 -0.05 0.03 -0.09 -0.01 18 1 -0.02 -0.09 -0.06 -0.03 -0.01 -0.06 -0.10 0.15 -0.02 19 1 -0.02 0.02 0.09 -0.01 0.02 -0.03 -0.04 0.23 0.05 20 1 -0.04 0.06 0.12 -0.02 -0.14 -0.20 -0.06 -0.27 -0.45 21 1 0.00 -0.10 -0.07 0.02 -0.04 0.07 -0.02 0.10 0.08 22 1 -0.02 0.04 0.00 0.00 0.01 0.10 -0.04 0.24 0.14 23 1 -0.03 -0.09 -0.03 -0.08 0.14 0.08 -0.15 0.12 -0.08 24 1 -0.22 0.13 0.02 -0.13 -0.15 -0.04 -0.02 0.02 0.03 25 1 -0.11 -0.38 -0.35 -0.12 0.03 0.19 0.06 -0.08 -0.20 26 6 0.08 0.03 0.01 0.06 -0.02 -0.03 -0.02 0.01 0.02 27 8 -0.02 -0.01 0.00 -0.01 -0.02 0.02 0.00 0.01 -0.01 28 8 0.09 -0.02 -0.03 0.09 0.02 -0.04 -0.04 -0.01 0.02 29 6 -0.05 0.07 -0.02 -0.02 0.06 -0.03 0.01 -0.03 0.01 30 6 -0.08 -0.02 0.04 -0.08 -0.03 0.04 0.03 0.01 -0.02 31 1 0.09 0.00 -0.01 0.06 -0.02 0.01 -0.02 0.01 -0.01 32 1 0.08 -0.03 -0.04 0.05 -0.03 -0.02 -0.02 0.01 0.01 33 1 -0.14 -0.28 0.20 -0.12 -0.24 0.18 0.05 0.10 -0.07 34 1 0.05 0.08 -0.06 0.05 0.07 -0.06 -0.02 -0.03 0.02 35 1 0.04 0.07 -0.06 0.05 0.07 -0.06 -0.03 -0.03 0.02 36 1 0.10 0.18 -0.12 -0.11 0.09 -0.01 0.06 -0.04 0.00 37 1 -0.13 0.17 0.09 0.02 0.06 -0.08 -0.02 -0.02 0.04 38 1 0.12 -0.06 -0.02 -0.01 0.03 0.00 0.01 -0.01 0.00 39 7 -0.01 -0.03 0.03 0.03 0.00 -0.02 -0.01 0.00 0.01 40 1 0.19 -0.18 -0.02 -0.14 0.11 0.03 0.05 -0.04 -0.01 41 1 0.10 -0.17 -0.05 -0.08 0.12 0.04 0.03 -0.04 -0.01 42 1 0.04 0.10 -0.05 -0.05 -0.06 0.04 0.04 0.04 -0.02 43 7 -0.03 0.00 -0.03 0.03 0.00 0.05 -0.02 0.00 -0.04 44 1 -0.01 -0.01 -0.02 -0.01 -0.01 0.04 0.01 0.01 -0.04 45 6 -0.02 0.02 0.01 0.03 -0.02 -0.02 -0.02 0.01 0.01 46 8 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 0.03 47 6 0.04 -0.02 -0.01 -0.04 0.02 0.01 0.03 -0.02 -0.01 48 1 0.04 -0.03 -0.02 -0.05 0.03 0.03 0.04 -0.02 -0.02 49 1 0.04 -0.02 -0.02 -0.04 0.02 0.02 0.04 -0.02 -0.02 50 1 0.05 -0.03 -0.01 -0.04 0.02 0.01 0.02 -0.01 -0.01 55 56 57 A A A Frequencies -- 951.3077 957.2688 1010.3617 Red. masses -- 2.5103 2.4495 1.6890 Frc consts -- 1.3385 1.3225 1.0158 IR Inten -- 13.2878 7.3827 2.8206 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.00 0.06 0.00 0.01 0.07 -0.01 -0.03 2 6 -0.01 0.00 0.01 -0.01 -0.03 -0.03 0.03 -0.01 -0.02 3 6 -0.03 -0.10 0.01 -0.01 -0.01 0.03 -0.05 -0.03 0.03 4 6 0.02 0.02 -0.05 -0.01 -0.03 -0.08 -0.03 0.03 0.00 5 6 0.08 0.07 0.03 0.04 0.08 0.10 -0.02 0.04 -0.02 6 6 -0.06 -0.08 0.01 0.00 0.01 -0.05 0.02 -0.02 0.02 7 8 0.01 -0.03 -0.10 -0.03 -0.02 0.02 0.00 0.00 -0.01 8 6 0.04 0.09 0.17 0.00 0.00 -0.01 0.00 0.00 0.01 9 6 -0.02 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.02 -0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.08 -0.12 0.01 0.00 -0.03 0.00 0.00 -0.01 12 1 0.01 0.06 -0.15 0.01 0.00 0.02 0.00 0.00 -0.01 13 1 0.01 0.03 0.08 0.01 -0.01 0.00 0.00 0.00 0.00 14 1 -0.15 0.02 -0.08 0.02 0.00 0.02 0.00 0.00 0.00 15 1 0.05 -0.01 0.13 0.00 0.00 0.01 0.01 0.00 0.01 16 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.01 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 18 1 0.05 -0.10 -0.01 0.00 0.05 0.03 0.00 0.00 0.00 19 1 0.02 -0.14 -0.05 0.01 0.01 -0.02 0.00 0.00 0.00 20 1 0.03 0.09 0.18 0.01 -0.01 -0.03 0.00 0.00 0.00 21 1 0.04 -0.11 -0.01 -0.01 0.05 0.01 0.00 0.00 0.00 22 1 0.03 -0.17 -0.03 0.00 -0.03 0.00 0.00 0.01 0.00 23 1 0.05 0.06 0.15 0.00 0.06 0.02 0.00 0.00 0.00 24 1 -0.24 -0.19 0.03 -0.20 0.15 -0.13 0.02 -0.03 0.02 25 1 0.12 -0.19 -0.53 -0.17 -0.36 -0.67 0.05 0.06 -0.05 26 6 -0.01 0.02 0.03 0.01 0.04 0.06 0.00 -0.01 0.00 27 8 0.00 0.01 -0.01 0.00 0.00 -0.01 0.01 -0.02 0.01 28 8 -0.05 -0.01 0.02 -0.02 -0.01 0.00 0.01 0.02 -0.01 29 6 0.00 -0.03 0.02 0.00 -0.01 0.01 0.02 0.01 -0.01 30 6 0.04 0.02 -0.02 0.01 0.01 -0.01 -0.02 -0.02 0.01 31 1 -0.03 0.01 -0.01 0.00 0.01 -0.01 -0.01 -0.02 0.02 32 1 -0.02 0.02 0.01 -0.01 0.00 0.00 -0.01 -0.02 0.01 33 1 0.06 0.12 -0.09 0.02 0.04 -0.03 -0.02 -0.04 0.03 34 1 -0.04 -0.03 0.03 -0.01 -0.01 0.01 0.03 0.02 -0.02 35 1 -0.04 -0.04 0.03 -0.02 -0.01 0.01 0.03 0.02 -0.02 36 1 0.18 -0.04 -0.02 -0.05 -0.06 0.04 0.01 -0.02 0.03 37 1 -0.09 -0.06 0.18 -0.03 0.03 -0.03 -0.03 -0.06 0.08 38 1 0.12 0.03 -0.03 -0.03 0.00 -0.03 0.04 -0.02 -0.01 39 7 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 40 1 0.02 -0.01 -0.01 -0.02 0.08 -0.02 0.04 -0.03 -0.01 41 1 0.00 0.00 0.00 0.05 -0.06 0.02 0.00 0.00 -0.03 42 1 0.12 0.11 -0.03 -0.11 0.16 -0.04 0.08 -0.04 -0.02 43 7 -0.02 0.01 -0.10 0.06 -0.04 0.17 0.01 -0.01 0.05 44 1 0.00 0.02 -0.11 0.00 -0.07 0.17 0.15 -0.09 0.11 45 6 -0.04 0.02 0.03 0.09 -0.05 -0.05 -0.07 0.05 0.00 46 8 0.01 -0.01 0.07 -0.01 0.01 -0.13 -0.02 0.01 0.05 47 6 0.05 -0.03 0.00 -0.10 0.06 0.02 0.01 -0.01 -0.16 48 1 0.11 -0.05 -0.07 -0.18 0.09 0.10 -0.40 0.14 0.30 49 1 0.05 -0.03 -0.06 -0.12 0.07 0.08 0.07 0.00 0.22 50 1 -0.02 0.01 -0.01 -0.04 0.03 0.03 0.66 -0.30 -0.07 58 59 60 A A A Frequencies -- 1026.3517 1033.9355 1038.4644 Red. masses -- 2.3274 2.3649 1.8523 Frc consts -- 1.4445 1.4895 1.1769 IR Inten -- 35.0357 2.3236 1.6603 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.14 0.01 0.04 0.06 0.03 -0.03 -0.04 -0.03 2 6 -0.10 -0.02 -0.08 -0.06 -0.01 -0.04 0.05 0.00 0.04 3 6 0.09 0.07 0.03 0.05 0.03 0.02 -0.05 -0.01 -0.03 4 6 0.05 -0.05 -0.02 -0.01 -0.02 -0.02 0.07 -0.01 0.02 5 6 0.00 -0.07 -0.04 -0.01 0.00 0.01 0.03 -0.05 -0.03 6 6 -0.03 0.06 0.04 0.00 -0.01 -0.01 -0.06 0.05 0.04 7 8 -0.02 -0.07 -0.04 0.00 -0.01 0.00 0.00 -0.01 -0.01 8 6 0.02 0.05 0.04 -0.06 -0.04 0.02 -0.01 0.00 -0.01 9 6 -0.02 0.03 -0.04 0.08 -0.04 0.18 0.03 0.02 0.00 10 6 0.00 -0.02 0.04 -0.01 0.03 -0.16 -0.04 -0.02 -0.01 11 1 0.00 0.05 0.04 0.02 -0.04 -0.24 0.04 0.08 -0.21 12 1 0.01 0.04 -0.06 0.01 -0.03 -0.04 0.09 0.05 -0.01 13 1 -0.01 0.02 0.14 0.04 -0.03 -0.27 0.07 0.00 0.19 14 1 -0.17 0.01 -0.15 0.26 -0.05 0.39 -0.06 -0.03 0.02 15 1 0.06 -0.02 0.00 0.07 -0.02 0.22 0.22 -0.05 0.16 16 6 0.01 -0.05 -0.02 -0.03 0.12 0.06 -0.05 0.04 0.05 17 6 0.00 0.03 0.03 0.02 -0.08 -0.08 0.04 -0.02 -0.05 18 1 0.01 0.00 0.03 -0.05 -0.05 -0.12 -0.06 -0.17 -0.19 19 1 0.00 -0.01 0.04 -0.02 0.04 -0.04 -0.05 0.06 0.12 20 1 0.00 0.05 0.09 -0.04 -0.15 -0.21 -0.10 -0.05 -0.01 21 1 0.03 -0.14 -0.04 -0.02 0.19 0.11 0.10 -0.17 0.09 22 1 0.02 -0.11 -0.05 -0.06 0.36 0.10 -0.03 0.35 -0.03 23 1 0.07 0.03 0.08 -0.13 -0.03 -0.04 0.20 -0.25 0.06 24 1 -0.11 -0.06 0.07 -0.01 -0.07 0.01 -0.14 0.10 0.01 25 1 0.04 0.13 0.34 -0.02 0.00 0.02 0.03 0.01 0.11 26 6 0.01 0.02 -0.01 0.00 0.00 0.01 0.03 0.01 -0.03 27 8 -0.01 0.03 -0.01 0.00 0.00 0.00 -0.01 0.02 -0.01 28 8 -0.01 -0.03 0.02 0.00 0.00 0.00 0.01 -0.04 0.02 29 6 -0.05 -0.03 0.03 0.00 0.00 0.00 -0.09 -0.04 0.05 30 6 0.03 0.03 -0.03 0.00 0.00 0.00 0.05 0.05 -0.05 31 1 0.01 0.04 -0.04 0.00 0.00 0.00 0.01 0.06 -0.05 32 1 0.02 0.05 -0.02 0.00 0.00 0.00 0.02 0.07 -0.03 33 1 0.05 0.09 -0.06 -0.01 -0.01 0.01 0.07 0.14 -0.10 34 1 -0.08 -0.04 0.06 0.01 0.00 -0.01 -0.15 -0.06 0.10 35 1 -0.08 -0.05 0.04 0.01 0.00 0.00 -0.16 -0.07 0.08 36 1 -0.16 -0.15 0.07 -0.07 -0.10 0.04 0.04 0.15 -0.05 37 1 0.05 0.17 -0.29 0.05 0.06 -0.15 -0.12 0.05 0.14 38 1 -0.25 0.07 -0.07 -0.11 0.07 -0.05 0.10 -0.08 0.05 39 7 -0.01 -0.06 0.03 -0.01 -0.03 0.01 0.01 0.03 -0.02 40 1 -0.05 0.22 -0.03 -0.04 0.15 -0.02 0.03 -0.13 0.01 41 1 0.23 -0.33 0.16 0.13 -0.19 0.10 -0.13 0.18 -0.09 42 1 0.09 0.11 0.02 0.06 0.06 0.02 -0.04 -0.08 -0.01 43 7 0.02 -0.03 0.02 0.00 -0.01 -0.02 0.02 -0.01 0.04 44 1 0.03 -0.04 0.03 -0.02 0.01 -0.03 0.06 -0.04 0.06 45 6 0.01 0.01 0.00 -0.01 0.01 0.00 0.02 -0.01 0.00 46 8 -0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 -0.02 47 6 -0.01 0.00 -0.03 0.01 0.00 -0.01 -0.02 0.01 -0.01 48 1 -0.11 0.05 0.07 0.01 -0.01 0.00 -0.08 0.04 0.05 49 1 0.01 0.01 0.05 0.01 0.00 0.00 -0.01 0.01 0.04 50 1 0.13 -0.05 -0.01 0.02 -0.01 -0.01 0.05 -0.01 0.00 61 62 63 A A A Frequencies -- 1043.2418 1052.0605 1060.3190 Red. masses -- 1.6724 2.3790 2.5437 Frc consts -- 1.0724 1.5514 1.6850 IR Inten -- 14.7629 39.2544 1.9237 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.02 -0.02 0.08 -0.13 0.01 0.02 0.00 2 6 -0.01 0.01 -0.03 0.05 0.01 -0.03 -0.02 0.00 0.00 3 6 0.02 -0.01 0.04 -0.04 -0.04 0.05 0.02 0.00 0.00 4 6 -0.06 0.03 -0.02 -0.03 0.07 -0.01 0.00 0.00 -0.01 5 6 0.00 0.02 0.00 0.04 -0.06 -0.10 0.00 -0.01 0.00 6 6 0.04 -0.02 0.01 -0.05 0.04 0.15 -0.04 -0.03 0.01 7 8 -0.01 -0.01 0.01 0.01 -0.02 -0.05 0.02 0.01 0.00 8 6 0.00 0.00 -0.02 -0.01 0.01 0.03 0.07 -0.05 0.04 9 6 0.02 0.04 -0.06 -0.01 -0.02 0.06 -0.06 -0.04 -0.15 10 6 -0.05 -0.04 0.04 0.04 0.02 -0.04 -0.02 0.03 0.11 11 1 0.04 0.11 -0.22 -0.03 -0.04 0.13 0.01 -0.09 0.02 12 1 0.11 0.07 0.02 -0.07 -0.03 -0.08 0.02 -0.06 0.31 13 1 0.09 0.00 0.33 -0.06 0.01 -0.20 0.03 -0.04 0.02 14 1 -0.13 -0.03 -0.08 0.04 0.01 0.05 0.16 0.05 -0.12 15 1 0.26 -0.06 0.12 -0.11 0.02 -0.02 -0.32 0.09 -0.28 16 6 -0.05 0.00 0.02 0.02 0.01 0.00 0.03 0.16 0.16 17 6 0.04 0.00 -0.02 -0.02 0.00 0.00 -0.04 -0.05 -0.17 18 1 -0.06 -0.15 -0.17 0.02 0.02 0.04 0.08 -0.27 -0.16 19 1 -0.05 0.09 0.16 0.02 -0.06 -0.07 0.04 -0.35 -0.26 20 1 -0.10 -0.03 0.02 0.04 0.02 0.01 0.05 0.08 0.14 21 1 0.12 -0.24 0.07 -0.04 0.07 -0.02 -0.05 0.28 0.14 22 1 -0.02 0.30 -0.07 0.00 -0.08 0.04 0.03 0.00 0.19 23 1 0.27 -0.24 0.11 -0.14 0.07 -0.07 0.10 -0.09 0.05 24 1 0.06 -0.02 0.01 -0.23 0.05 0.12 -0.06 0.00 0.00 25 1 0.15 0.03 -0.09 0.56 0.22 0.15 0.09 0.02 -0.01 26 6 -0.03 -0.02 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 27 8 0.01 -0.02 0.01 0.01 -0.02 0.01 0.00 0.00 0.00 28 8 -0.02 0.04 -0.02 -0.02 0.02 0.00 0.00 0.00 0.00 29 6 0.10 0.03 -0.05 0.04 0.02 -0.02 -0.01 0.00 0.00 30 6 -0.05 -0.05 0.05 -0.02 -0.03 0.02 0.00 0.00 0.00 31 1 -0.01 -0.06 0.06 -0.02 -0.03 0.03 0.00 0.00 0.00 32 1 -0.02 -0.08 0.03 -0.03 -0.04 0.02 0.00 0.00 0.00 33 1 -0.07 -0.13 0.09 -0.02 -0.03 0.02 0.00 0.01 -0.01 34 1 0.15 0.06 -0.10 0.05 0.03 -0.04 -0.01 0.00 0.01 35 1 0.15 0.07 -0.07 0.05 0.03 -0.03 -0.01 0.00 0.00 36 1 0.00 -0.13 0.05 0.02 -0.09 0.05 0.00 -0.03 0.01 37 1 0.08 -0.08 -0.06 0.01 -0.09 0.04 0.02 0.00 -0.03 38 1 -0.05 0.00 -0.02 -0.02 -0.17 0.03 -0.02 0.03 -0.01 39 7 -0.01 -0.02 0.02 -0.01 0.01 0.02 0.00 -0.01 0.00 40 1 0.03 0.00 0.00 0.14 -0.23 0.02 -0.02 0.06 -0.01 41 1 0.06 -0.10 0.02 -0.06 0.05 -0.13 0.04 -0.05 0.04 42 1 -0.03 0.05 -0.02 -0.18 0.06 -0.11 0.02 0.06 -0.01 43 7 -0.02 0.00 0.00 0.01 -0.03 0.08 0.01 -0.01 0.00 44 1 -0.04 0.02 -0.01 0.03 -0.07 0.10 0.01 -0.01 0.00 45 6 0.01 0.00 0.00 0.07 -0.01 -0.01 0.00 0.00 0.00 46 8 0.00 0.00 -0.01 0.00 0.00 -0.07 0.00 0.00 0.00 47 6 0.00 0.00 0.03 -0.04 0.00 0.04 0.00 0.00 0.00 48 1 0.07 -0.02 -0.05 -0.01 0.06 -0.02 -0.01 0.00 0.01 49 1 0.00 0.00 -0.04 0.04 -0.01 -0.04 -0.01 0.00 0.01 50 1 -0.10 0.05 0.01 -0.15 0.13 0.04 0.02 -0.01 0.00 64 65 66 A A A Frequencies -- 1067.1206 1075.6303 1084.7907 Red. masses -- 1.7326 3.2547 3.8279 Frc consts -- 1.1625 2.2186 2.6540 IR Inten -- 4.8597 14.4817 120.1804 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.04 0.01 0.02 0.01 0.03 -0.06 2 6 0.02 -0.02 -0.01 0.23 -0.09 -0.18 -0.06 0.07 -0.02 3 6 -0.01 0.01 0.01 -0.14 0.10 0.20 0.03 -0.05 0.01 4 6 0.00 -0.01 0.00 -0.04 -0.03 -0.06 -0.17 0.10 0.00 5 6 -0.01 0.01 0.01 -0.01 0.03 0.01 -0.07 0.05 0.02 6 6 0.01 -0.01 -0.02 0.04 0.01 -0.05 0.04 -0.13 0.04 7 8 0.00 0.01 0.01 -0.02 -0.02 0.00 0.03 0.07 0.03 8 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 -0.04 9 6 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.01 0.00 10 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 -0.01 0.00 11 1 0.00 0.00 -0.01 0.01 0.00 -0.03 0.00 0.01 0.02 12 1 0.01 0.00 0.01 0.01 0.00 0.04 0.00 0.01 -0.02 13 1 0.01 0.00 0.01 0.01 -0.01 0.02 -0.01 0.01 0.02 14 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.03 0.00 -0.01 15 1 0.01 0.00 -0.01 0.00 0.01 -0.01 0.03 -0.01 0.00 16 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.02 -0.01 17 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.01 18 1 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 0.00 19 1 0.00 0.00 0.00 0.01 -0.01 -0.03 -0.01 0.04 0.05 20 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 0.01 21 1 0.00 0.00 0.00 -0.01 0.05 0.00 0.02 -0.07 -0.01 22 1 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 0.03 -0.04 23 1 0.01 0.00 0.01 0.01 0.02 0.04 0.01 -0.04 -0.04 24 1 0.05 -0.03 -0.01 0.10 -0.08 -0.02 0.13 -0.07 0.03 25 1 -0.07 -0.02 -0.01 -0.07 0.05 0.09 0.25 0.05 -0.19 26 6 0.00 0.00 0.00 0.04 0.00 0.00 0.03 -0.03 0.01 27 8 0.00 0.00 0.00 0.00 -0.02 0.01 0.02 -0.06 0.03 28 8 0.00 0.00 0.00 0.03 -0.01 -0.01 0.22 0.00 -0.07 29 6 -0.01 0.00 0.00 -0.06 -0.01 0.02 -0.24 0.01 0.07 30 6 0.00 0.00 0.00 0.02 0.02 -0.02 0.07 0.05 -0.05 31 1 0.00 0.00 0.00 0.00 0.03 -0.02 -0.05 0.07 -0.07 32 1 0.00 0.00 0.00 0.00 0.03 -0.01 -0.03 0.10 -0.01 33 1 0.00 0.00 0.00 0.03 0.06 -0.04 0.09 0.20 -0.14 34 1 -0.01 0.00 0.00 -0.09 -0.02 0.05 -0.28 -0.05 0.15 35 1 -0.01 0.00 0.00 -0.09 -0.03 0.04 -0.30 -0.08 0.10 36 1 -0.04 0.00 0.02 -0.34 -0.14 0.25 0.12 -0.17 0.01 37 1 -0.02 0.03 -0.02 -0.19 0.21 -0.12 0.25 -0.32 0.00 38 1 0.02 -0.01 -0.02 0.32 -0.11 -0.20 -0.12 0.06 0.00 39 7 0.00 0.01 0.00 -0.05 0.04 0.04 0.01 -0.05 0.03 40 1 -0.02 0.02 0.00 0.23 -0.14 -0.05 0.03 -0.02 0.02 41 1 0.00 0.01 -0.01 0.05 -0.08 -0.17 0.08 -0.15 0.05 42 1 0.01 -0.03 0.02 -0.08 -0.16 0.09 -0.06 0.17 -0.11 43 7 -0.02 -0.02 -0.01 -0.07 0.01 -0.02 -0.02 0.01 0.01 44 1 0.01 -0.01 0.00 -0.17 0.07 -0.06 -0.03 0.00 0.01 45 6 0.08 0.17 0.00 -0.04 -0.01 0.00 0.00 0.00 0.00 46 8 -0.01 -0.03 0.00 0.01 0.00 0.02 0.00 0.00 -0.02 47 6 -0.08 -0.14 0.01 0.05 0.01 0.03 0.01 0.00 0.02 48 1 -0.23 0.41 0.00 0.19 -0.13 -0.10 0.05 -0.01 -0.04 49 1 0.65 -0.24 -0.18 -0.09 0.02 -0.05 0.00 -0.01 -0.03 50 1 -0.07 0.39 0.14 -0.12 -0.02 -0.02 -0.07 0.04 0.01 67 68 69 A A A Frequencies -- 1106.2217 1132.2331 1142.5159 Red. masses -- 2.9169 1.9127 2.1466 Frc consts -- 2.1031 1.4447 1.6509 IR Inten -- 114.7653 13.7628 32.7138 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.08 -0.01 -0.03 0.03 -0.04 0.13 -0.05 2 6 -0.03 0.11 -0.01 0.00 0.00 0.01 0.00 -0.10 0.03 3 6 -0.01 -0.01 -0.05 0.00 -0.01 0.01 0.03 0.02 -0.01 4 6 0.00 -0.01 0.03 -0.03 0.03 0.00 0.02 -0.05 0.00 5 6 -0.04 0.05 0.02 0.03 -0.04 -0.01 -0.06 0.05 0.02 6 6 0.23 0.11 0.02 -0.04 0.03 -0.02 0.01 -0.13 0.07 7 8 -0.10 -0.15 -0.09 0.04 0.01 -0.04 0.04 0.05 0.01 8 6 0.00 0.03 0.11 -0.04 0.03 0.11 -0.01 0.01 0.01 9 6 0.02 -0.01 -0.02 0.08 -0.08 -0.10 0.02 -0.03 -0.03 10 6 -0.02 0.01 0.01 -0.09 0.05 0.05 -0.03 0.02 0.02 11 1 0.01 0.00 -0.10 0.05 -0.08 -0.34 0.01 -0.03 -0.09 12 1 0.04 0.00 0.07 0.13 -0.04 0.42 0.04 -0.02 0.13 13 1 0.04 -0.02 0.02 0.17 -0.10 0.04 0.05 -0.03 0.01 14 1 0.05 0.00 0.00 0.37 0.00 0.05 0.12 0.00 0.01 15 1 -0.02 0.02 0.00 -0.13 0.09 -0.06 -0.04 0.03 -0.02 16 6 0.01 0.04 0.01 -0.02 0.00 -0.10 -0.02 -0.01 -0.02 17 6 -0.01 -0.02 -0.01 0.02 -0.04 0.08 0.01 0.00 0.02 18 1 0.00 0.02 0.01 -0.06 0.23 0.11 -0.02 0.04 0.01 19 1 0.01 -0.02 -0.06 0.00 0.22 0.06 -0.01 0.06 0.04 20 1 0.02 -0.03 -0.06 -0.01 -0.15 -0.25 -0.02 -0.03 -0.05 21 1 -0.03 0.13 0.01 -0.01 0.02 -0.08 0.02 -0.05 -0.01 22 1 -0.01 0.00 0.06 -0.04 0.07 -0.06 -0.01 0.03 -0.04 23 1 0.00 0.07 0.12 -0.07 0.16 0.16 -0.03 0.06 0.03 24 1 0.29 -0.28 0.15 -0.21 0.04 -0.04 0.22 -0.33 0.17 25 1 -0.45 -0.07 0.00 0.18 0.02 0.00 -0.14 0.02 0.01 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 28 8 0.02 0.00 -0.01 0.01 0.00 0.00 -0.01 0.04 -0.02 29 6 -0.02 -0.01 0.01 -0.01 0.02 -0.01 0.03 -0.09 0.04 30 6 0.00 0.01 -0.01 0.01 -0.01 0.00 -0.04 0.07 -0.03 31 1 0.02 0.02 -0.01 -0.04 -0.02 0.01 0.21 0.09 -0.08 32 1 0.02 0.01 -0.01 -0.04 -0.01 0.03 0.19 0.06 -0.13 33 1 0.00 -0.01 0.00 0.02 0.04 -0.03 -0.09 -0.18 0.12 34 1 -0.02 -0.01 0.02 -0.02 0.02 0.00 0.04 -0.09 0.03 35 1 -0.02 -0.01 0.01 -0.02 0.01 0.00 0.03 -0.08 0.04 36 1 0.09 0.06 -0.07 0.02 -0.03 0.01 -0.06 0.00 0.00 37 1 0.09 -0.15 0.07 0.06 -0.07 0.01 -0.16 0.26 -0.06 38 1 -0.18 -0.13 0.08 0.03 0.06 -0.02 -0.11 -0.34 0.11 39 7 0.03 -0.04 0.05 0.00 0.00 0.00 0.00 0.05 -0.03 40 1 0.14 -0.34 0.08 -0.02 0.05 -0.01 0.00 -0.10 0.00 41 1 -0.07 0.06 -0.10 0.03 -0.03 0.03 -0.16 0.22 -0.10 42 1 -0.11 -0.30 0.05 0.02 -0.03 0.03 -0.12 0.23 -0.09 43 7 0.00 0.01 0.03 0.01 0.00 -0.01 0.04 -0.03 -0.01 44 1 0.06 -0.02 0.05 0.00 0.00 -0.01 0.08 -0.06 0.01 45 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 -0.02 0.00 46 8 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.01 47 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 0.00 48 1 0.03 0.00 -0.02 -0.02 0.01 0.01 -0.02 -0.01 0.01 49 1 0.01 -0.01 -0.02 0.01 0.00 0.00 -0.04 0.02 0.02 50 1 -0.05 0.03 0.01 0.01 0.00 0.00 0.01 -0.02 -0.01 70 71 72 A A A Frequencies -- 1148.2449 1152.6258 1160.4648 Red. masses -- 2.1593 3.5252 2.0852 Frc consts -- 1.6774 2.7594 1.6545 IR Inten -- 34.1636 21.1681 3.4902 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.08 0.00 0.29 -0.03 -0.09 0.02 0.01 -0.01 2 6 0.00 -0.06 0.01 0.00 -0.16 0.10 0.00 -0.01 0.01 3 6 0.02 0.02 0.00 0.02 -0.04 -0.05 0.00 0.00 0.00 4 6 0.01 -0.03 -0.01 0.01 0.01 0.03 0.00 -0.01 0.00 5 6 -0.02 0.01 0.02 -0.06 0.02 -0.03 -0.01 0.00 0.00 6 6 0.01 -0.04 0.01 0.05 0.00 0.05 -0.01 -0.01 0.00 7 8 0.01 0.01 0.01 -0.01 -0.03 -0.02 -0.01 0.02 -0.01 8 6 -0.01 0.00 -0.01 -0.02 0.02 0.02 0.15 -0.11 0.09 9 6 0.01 0.00 0.00 0.02 0.00 -0.01 -0.12 0.02 0.03 10 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.05 -0.02 0.00 11 1 0.00 0.00 -0.01 0.01 0.00 -0.06 -0.03 0.00 0.20 12 1 0.01 0.00 0.01 0.02 0.00 0.05 -0.10 0.00 -0.18 13 1 0.01 0.00 0.00 0.02 -0.01 0.02 -0.11 0.04 -0.06 14 1 0.02 0.00 0.00 0.05 0.00 0.01 -0.22 0.03 -0.11 15 1 0.00 0.00 0.00 0.02 0.00 0.00 -0.21 0.00 -0.16 16 6 0.00 -0.01 0.01 0.01 0.00 0.01 -0.06 0.09 -0.12 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.06 0.05 18 1 0.00 -0.01 -0.01 0.01 0.00 0.01 -0.11 0.19 0.02 19 1 0.00 -0.01 0.01 0.00 -0.02 -0.02 -0.02 0.28 0.09 20 1 0.00 0.01 0.01 0.01 0.01 0.01 -0.04 -0.19 -0.28 21 1 0.01 -0.03 0.01 0.00 -0.01 0.00 -0.03 0.30 -0.01 22 1 0.00 -0.01 -0.01 0.00 -0.02 0.02 -0.07 0.27 -0.10 23 1 -0.01 0.02 0.00 -0.04 0.04 0.01 0.35 -0.27 0.20 24 1 0.16 -0.18 0.09 -0.13 0.10 -0.01 -0.02 -0.03 0.01 25 1 -0.13 -0.02 0.03 -0.05 0.04 0.00 0.00 0.00 0.00 26 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 27 8 0.00 0.04 -0.02 0.00 0.01 -0.01 0.00 0.00 0.00 28 8 0.03 -0.08 0.04 0.01 -0.02 0.01 0.00 0.00 0.00 29 6 -0.05 0.17 -0.08 -0.02 0.04 -0.02 0.00 0.01 0.00 30 6 0.08 -0.13 0.05 0.02 -0.03 0.01 0.00 0.00 0.00 31 1 -0.39 -0.18 0.15 -0.09 -0.04 0.03 -0.01 -0.01 0.01 32 1 -0.36 -0.11 0.25 -0.09 -0.03 0.06 -0.01 0.00 0.01 33 1 0.16 0.32 -0.23 0.04 0.08 -0.06 0.01 0.01 -0.01 34 1 -0.03 0.17 -0.07 -0.01 0.04 -0.01 0.00 0.01 0.00 35 1 -0.03 0.15 -0.09 -0.02 0.04 -0.02 0.00 0.01 0.00 36 1 -0.02 -0.03 0.01 -0.12 0.24 -0.07 0.00 0.00 0.00 37 1 -0.08 0.15 -0.05 -0.07 0.03 0.08 -0.02 0.03 0.00 38 1 -0.03 -0.19 0.05 -0.25 -0.26 0.16 -0.01 -0.03 0.01 39 7 0.00 0.03 -0.02 -0.02 0.07 -0.09 0.00 0.01 -0.01 40 1 0.01 -0.08 0.01 -0.14 0.24 -0.08 -0.01 0.01 0.00 41 1 -0.10 0.13 -0.07 -0.05 0.11 0.08 -0.01 0.02 0.00 42 1 -0.10 0.09 0.00 0.32 0.09 -0.13 0.01 -0.01 0.00 43 7 0.05 -0.03 -0.03 -0.17 0.07 0.09 -0.01 0.00 0.00 44 1 0.10 -0.05 -0.01 -0.33 0.13 0.06 -0.02 0.00 0.00 45 6 0.02 -0.01 0.00 -0.06 0.03 -0.01 0.00 0.00 0.00 46 8 0.00 0.00 0.01 0.01 -0.01 -0.03 0.00 0.00 0.00 47 6 -0.01 0.01 -0.01 0.05 -0.02 0.05 0.00 0.00 0.00 48 1 -0.05 0.01 0.03 0.20 -0.08 -0.11 0.00 0.00 0.00 49 1 -0.03 0.02 0.03 0.02 -0.03 -0.11 0.00 0.00 0.00 50 1 0.04 -0.02 -0.01 -0.15 0.04 0.01 0.00 0.00 0.00 73 74 75 A A A Frequencies -- 1174.6173 1192.6290 1205.4628 Red. masses -- 4.6562 1.5416 1.5677 Frc consts -- 3.7850 1.2919 1.3422 IR Inten -- 54.7629 4.3593 2.0578 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.07 -0.14 0.00 0.00 0.00 -0.04 0.02 0.00 2 6 0.00 0.24 -0.11 0.00 0.00 0.00 0.06 -0.04 -0.01 3 6 -0.07 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 4 6 0.15 -0.11 0.02 0.00 0.00 0.00 0.01 0.02 0.04 5 6 -0.06 0.08 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 6 6 -0.08 -0.21 0.09 0.00 0.00 0.00 0.01 0.02 0.00 7 8 0.07 0.11 0.03 0.00 0.00 0.00 -0.02 -0.03 0.00 8 6 0.00 0.02 -0.02 0.00 0.00 0.00 0.06 0.09 -0.03 9 6 0.01 -0.04 -0.02 0.00 0.00 0.00 -0.05 -0.08 0.01 10 6 -0.01 0.02 0.01 0.00 0.00 0.00 0.03 0.05 0.00 11 1 0.01 -0.05 -0.04 0.00 0.00 0.00 -0.01 -0.12 0.09 12 1 0.01 -0.03 0.12 0.00 0.00 0.00 -0.08 -0.08 0.10 13 1 0.03 -0.02 -0.04 0.00 0.00 0.00 -0.03 -0.01 -0.24 14 1 0.13 0.01 -0.01 0.00 0.00 0.00 0.13 0.05 -0.05 15 1 -0.08 0.03 -0.01 0.00 0.00 0.00 -0.21 0.06 0.08 16 6 -0.02 -0.02 -0.01 0.00 0.00 0.00 -0.08 -0.04 0.03 17 6 0.02 0.00 0.02 0.00 0.00 0.00 0.05 0.02 -0.01 18 1 -0.03 0.02 -0.01 0.00 0.00 0.00 -0.05 -0.13 -0.15 19 1 -0.01 0.07 0.06 0.00 0.00 0.00 -0.03 0.06 0.17 20 1 -0.03 -0.03 -0.03 0.00 0.00 0.00 -0.10 -0.02 0.03 21 1 0.03 -0.09 0.00 0.00 0.00 0.00 0.13 -0.17 0.15 22 1 0.00 0.01 -0.07 0.00 0.00 0.00 0.02 0.02 -0.18 23 1 -0.01 0.04 -0.01 0.00 0.00 0.00 0.10 0.08 0.00 24 1 0.04 -0.23 0.11 0.00 0.00 0.00 0.11 -0.04 0.03 25 1 -0.32 0.04 0.06 0.00 0.00 0.00 -0.05 -0.04 -0.05 26 6 0.10 0.04 -0.06 0.00 0.00 0.00 0.00 0.00 -0.01 27 8 -0.04 0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 28 8 -0.11 -0.06 0.07 -0.01 -0.02 -0.05 0.00 0.00 0.00 29 6 0.05 0.03 -0.02 0.05 0.08 0.15 0.00 0.00 0.00 30 6 0.01 -0.03 0.01 -0.03 -0.06 -0.10 0.00 0.00 0.00 31 1 -0.08 -0.05 0.05 -0.09 -0.25 0.30 0.00 0.00 0.00 32 1 -0.06 -0.03 0.05 0.15 0.36 -0.12 0.00 0.00 0.00 33 1 0.04 0.06 -0.04 0.06 0.11 0.20 0.00 0.00 0.00 34 1 -0.03 0.04 -0.03 -0.42 0.27 -0.19 0.00 0.00 0.00 35 1 0.00 0.03 -0.01 0.34 -0.41 -0.05 0.00 0.00 0.00 36 1 0.01 0.14 -0.03 0.00 0.00 0.00 -0.31 0.43 -0.03 37 1 -0.07 0.01 0.06 0.00 0.00 0.00 0.22 -0.30 0.08 38 1 0.04 0.39 -0.16 0.00 -0.01 0.00 -0.08 0.10 -0.02 39 7 0.01 -0.10 0.10 0.00 0.00 0.00 -0.03 0.00 -0.01 40 1 0.15 -0.17 0.06 0.00 0.00 0.00 -0.05 0.20 -0.06 41 1 0.15 -0.27 0.03 0.00 0.00 0.00 0.11 -0.14 0.07 42 1 0.02 -0.01 -0.16 0.00 0.00 0.00 -0.10 0.06 -0.01 43 7 -0.08 0.04 0.08 0.00 0.00 0.00 0.02 -0.01 -0.01 44 1 -0.02 -0.01 0.10 0.00 0.00 0.00 0.03 -0.01 -0.01 45 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 8 0.01 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.02 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.08 -0.02 -0.05 0.00 0.00 0.00 -0.01 0.00 0.00 49 1 0.01 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 50 1 -0.08 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 76 77 78 A A A Frequencies -- 1206.5772 1221.5469 1265.4939 Red. masses -- 1.4478 1.5533 1.9955 Frc consts -- 1.2418 1.3656 1.8829 IR Inten -- 23.2881 7.8909 423.6901 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.01 -0.09 -0.05 -0.05 0.02 -0.02 0.03 2 6 0.04 -0.02 -0.04 0.05 -0.04 0.05 -0.01 0.00 -0.02 3 6 -0.01 -0.02 -0.02 0.00 0.01 0.01 0.00 0.01 0.00 4 6 0.02 0.02 0.04 0.00 -0.01 0.01 -0.05 0.02 0.01 5 6 0.02 0.00 0.01 -0.03 0.01 -0.01 -0.05 0.01 -0.01 6 6 -0.05 -0.01 -0.02 0.08 0.00 0.09 0.08 -0.02 0.03 7 8 0.02 0.03 0.01 -0.01 -0.01 -0.03 -0.01 -0.01 -0.01 8 6 -0.05 -0.07 0.02 -0.02 -0.04 0.03 0.00 -0.01 0.00 9 6 0.03 0.06 -0.01 0.02 0.04 0.00 0.01 0.01 0.00 10 6 -0.02 -0.04 0.00 -0.02 -0.03 0.00 0.00 -0.01 0.00 11 1 0.01 0.09 -0.06 0.00 0.06 -0.05 0.00 0.01 -0.01 12 1 0.06 0.06 -0.08 0.04 0.04 -0.05 0.01 0.01 -0.01 13 1 0.02 0.01 0.18 0.01 0.00 0.11 0.00 0.00 0.02 14 1 -0.10 -0.04 0.05 -0.06 -0.02 0.02 -0.01 0.00 0.01 15 1 0.15 -0.05 -0.06 0.07 -0.02 -0.07 -0.01 0.00 -0.03 16 6 0.06 0.03 -0.03 0.03 0.02 -0.01 0.00 0.00 0.00 17 6 -0.04 -0.02 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 18 1 0.04 0.10 0.12 0.02 0.05 0.05 0.00 -0.01 -0.01 19 1 0.03 -0.05 -0.13 0.01 -0.02 -0.07 0.00 0.00 0.01 20 1 0.08 0.02 -0.03 0.04 0.00 -0.02 -0.01 0.00 0.01 21 1 -0.10 0.13 -0.12 -0.04 0.07 -0.06 0.00 0.01 0.02 22 1 -0.01 -0.02 0.13 -0.01 0.02 0.07 0.00 0.01 0.00 23 1 -0.06 -0.06 0.01 -0.07 -0.04 -0.02 -0.04 0.04 -0.02 24 1 0.05 -0.15 0.05 0.06 0.09 0.06 -0.21 0.23 -0.10 25 1 0.04 -0.04 -0.10 -0.10 0.02 0.05 -0.01 0.03 0.00 26 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.16 0.03 -0.07 27 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 28 8 -0.01 0.00 0.01 0.00 0.00 0.00 -0.06 -0.03 0.04 29 6 0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.00 -0.01 30 6 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 0.01 0.00 0.01 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 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 -0.13 -0.02 0.05 35 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.12 -0.01 0.05 36 1 -0.35 0.50 -0.04 -0.07 0.08 0.01 0.02 -0.02 0.00 37 1 0.25 -0.35 0.08 -0.02 0.03 0.02 0.12 -0.13 -0.02 38 1 -0.28 -0.05 0.03 0.38 0.39 -0.13 -0.10 -0.15 0.04 39 7 -0.02 0.00 0.01 -0.03 -0.01 -0.03 0.01 0.00 0.00 40 1 0.01 0.05 -0.02 -0.11 0.35 -0.09 0.02 -0.07 0.01 41 1 0.05 -0.07 0.01 0.16 -0.20 0.14 -0.04 0.05 -0.03 42 1 -0.09 -0.18 0.11 -0.04 0.46 -0.26 -0.28 0.31 -0.08 43 7 0.01 -0.02 -0.01 0.02 0.00 0.00 0.00 0.00 -0.08 44 1 0.00 -0.01 -0.01 0.12 -0.06 0.04 -0.54 0.26 -0.26 45 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.12 -0.05 0.04 46 8 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.01 0.06 47 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 -0.04 48 1 -0.01 0.00 0.01 0.01 0.00 -0.01 -0.18 0.05 0.14 49 1 -0.01 0.01 0.01 0.00 0.00 -0.01 -0.03 0.02 0.14 50 1 0.01 0.00 0.00 -0.01 0.01 0.00 0.05 0.02 -0.01 79 80 81 A A A Frequencies -- 1280.8942 1284.8278 1306.7130 Red. masses -- 2.9656 1.2871 1.1032 Frc consts -- 2.8668 1.2518 1.1098 IR Inten -- 342.4605 0.3634 0.8437 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 -0.02 -0.04 0.03 0.00 0.00 0.01 0.00 0.00 0.00 3 6 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.12 0.04 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 -0.05 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.03 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 8 6 0.00 0.01 -0.02 -0.02 0.03 -0.02 0.00 0.00 0.00 9 6 -0.01 -0.01 0.00 -0.02 -0.06 0.00 0.00 0.00 0.00 10 6 0.01 0.01 0.00 0.02 0.07 0.00 0.00 0.00 0.00 11 1 0.00 -0.02 0.03 -0.01 -0.13 0.05 0.00 0.00 0.00 12 1 -0.02 -0.01 0.00 -0.07 -0.08 0.18 0.00 0.00 0.00 13 1 0.00 0.00 -0.03 0.02 -0.01 -0.22 0.00 0.00 0.00 14 1 0.01 0.01 -0.01 -0.09 0.04 -0.26 0.00 0.00 0.00 15 1 0.01 0.00 0.04 0.12 0.00 0.40 0.00 0.00 0.00 16 6 0.01 0.00 0.00 0.07 0.03 -0.02 0.00 0.00 0.00 17 6 -0.02 0.00 0.00 -0.08 -0.02 0.02 0.00 0.00 0.00 18 1 0.01 0.01 0.03 0.06 0.13 0.19 0.00 0.00 0.00 19 1 0.01 -0.03 -0.04 0.04 -0.09 -0.23 0.00 0.00 0.00 20 1 0.02 0.01 0.00 0.13 0.02 -0.05 0.00 0.00 0.00 21 1 0.00 -0.08 -0.04 -0.01 -0.35 -0.25 0.00 0.00 0.00 22 1 -0.01 0.05 0.04 -0.04 0.24 0.22 0.00 0.00 0.00 23 1 0.05 -0.06 0.00 0.27 -0.28 0.10 0.00 0.00 0.00 24 1 0.04 -0.06 -0.01 0.06 0.01 0.01 0.01 0.01 0.00 25 1 0.18 0.00 -0.08 0.03 0.00 -0.02 0.03 0.00 -0.01 26 6 0.26 0.06 -0.12 -0.01 0.00 0.00 0.00 0.00 0.00 27 8 -0.03 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 28 8 -0.10 -0.05 0.06 0.00 0.00 0.00 0.01 0.01 0.03 29 6 0.05 0.00 -0.02 0.00 0.00 0.00 0.01 0.01 0.01 30 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.02 -0.04 -0.07 31 1 0.02 0.00 0.02 0.00 0.00 0.00 -0.06 -0.16 0.17 32 1 0.01 -0.03 -0.01 0.00 0.00 0.00 0.09 0.21 -0.09 33 1 -0.01 -0.01 0.01 0.00 0.00 0.00 0.03 0.05 0.09 34 1 -0.23 -0.03 0.09 0.01 0.00 0.00 0.59 0.11 -0.24 35 1 -0.22 -0.02 0.08 0.00 0.00 0.00 -0.60 -0.11 0.26 36 1 0.10 -0.15 0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 37 1 0.15 -0.12 -0.05 -0.03 0.04 0.00 -0.02 0.03 0.00 38 1 0.06 -0.11 0.04 0.02 0.03 -0.01 -0.01 0.02 0.00 39 7 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 40 1 -0.06 0.07 -0.01 -0.01 0.02 -0.01 0.00 0.00 0.00 41 1 -0.01 0.03 0.04 0.01 -0.02 0.01 0.00 0.00 0.00 42 1 0.20 -0.10 0.07 -0.02 -0.01 -0.01 0.00 -0.01 0.01 43 7 0.03 -0.01 0.04 -0.01 0.00 -0.01 0.00 0.00 0.00 44 1 0.54 -0.25 0.21 -0.08 0.04 -0.03 0.00 0.00 0.00 45 6 -0.14 0.06 -0.04 0.03 -0.01 0.01 0.00 0.00 0.00 46 8 0.02 -0.01 -0.05 0.00 0.00 0.01 0.00 0.00 0.00 47 6 0.03 -0.01 0.04 -0.01 0.00 -0.01 0.00 0.00 0.00 48 1 0.19 -0.06 -0.15 -0.03 0.01 0.03 0.00 0.00 0.00 49 1 0.05 -0.02 -0.15 -0.01 0.00 0.03 0.00 0.00 0.00 50 1 -0.02 -0.04 0.01 0.00 0.01 0.00 0.00 0.00 0.00 82 83 84 A A A Frequencies -- 1312.7759 1317.6453 1322.2109 Red. masses -- 1.3135 1.1808 1.6940 Frc consts -- 1.3337 1.2079 1.7449 IR Inten -- 25.3068 8.0486 60.1262 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.02 0.00 -0.01 0.01 0.00 0.02 -0.09 2 6 0.02 0.02 0.02 0.00 0.01 -0.01 0.03 -0.01 0.07 3 6 0.06 -0.06 -0.02 0.01 -0.01 0.00 -0.02 0.03 0.00 4 6 -0.03 -0.06 0.04 0.00 -0.02 0.01 -0.04 0.03 -0.03 5 6 -0.07 0.01 0.03 -0.02 0.01 0.00 0.05 -0.02 0.03 6 6 0.02 0.02 -0.03 0.01 0.00 0.00 -0.09 0.05 -0.02 7 8 -0.01 -0.02 -0.01 0.00 -0.01 -0.01 0.01 0.00 0.01 8 6 0.00 0.00 0.01 0.01 0.06 -0.02 -0.01 0.02 -0.01 9 6 0.01 0.00 0.00 -0.05 0.02 -0.02 -0.01 0.01 -0.01 10 6 -0.01 0.01 0.00 0.02 -0.06 0.00 0.01 -0.02 0.00 11 1 0.00 0.00 -0.02 0.00 0.09 0.08 0.00 0.03 0.02 12 1 0.01 0.00 0.03 -0.01 0.04 -0.21 0.00 0.01 -0.05 13 1 0.01 -0.01 -0.01 -0.08 0.04 0.14 -0.02 0.01 0.04 14 1 -0.05 0.00 -0.07 0.36 -0.04 0.54 0.10 -0.02 0.15 15 1 0.01 0.01 0.01 -0.17 0.01 -0.27 -0.04 0.01 -0.06 16 6 -0.01 -0.01 0.00 0.01 0.02 0.01 0.00 0.00 0.00 17 6 0.01 0.01 0.00 -0.04 -0.02 0.02 0.01 0.00 0.00 18 1 -0.01 -0.03 -0.04 0.02 0.06 0.09 -0.01 0.00 -0.01 19 1 -0.01 0.01 0.04 0.02 -0.04 -0.12 0.00 0.01 0.01 20 1 -0.02 0.00 0.01 0.05 -0.01 -0.05 -0.01 -0.01 -0.01 21 1 -0.01 0.12 0.06 0.07 -0.42 -0.13 0.00 -0.01 0.00 22 1 0.01 -0.06 -0.03 -0.02 0.17 0.08 0.01 -0.07 -0.03 23 1 -0.07 -0.01 -0.07 0.17 0.09 0.15 0.04 -0.03 0.02 24 1 0.21 0.08 -0.03 0.00 0.05 -0.03 0.44 -0.42 0.20 25 1 0.53 0.08 -0.22 0.10 0.02 -0.04 -0.08 -0.07 0.02 26 6 0.03 0.01 -0.02 -0.01 0.00 0.00 0.04 0.01 -0.02 27 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 28 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 32 1 -0.01 -0.02 0.01 0.00 0.00 0.00 0.01 -0.01 0.00 33 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 34 1 -0.07 -0.01 0.02 0.00 0.00 0.00 -0.05 -0.01 0.02 35 1 0.02 0.01 -0.01 0.01 0.00 -0.01 -0.05 -0.01 0.02 36 1 -0.17 0.20 -0.02 -0.05 0.06 -0.01 0.21 -0.25 0.01 37 1 -0.35 0.42 0.00 -0.08 0.09 0.00 0.05 -0.07 0.00 38 1 -0.05 0.26 -0.04 -0.04 0.05 -0.01 0.17 0.01 0.04 39 7 -0.01 0.00 0.01 0.00 0.00 0.01 -0.02 -0.01 -0.04 40 1 0.01 0.02 0.00 0.01 -0.02 0.01 -0.10 0.22 -0.06 41 1 0.03 -0.04 0.00 -0.01 0.01 -0.02 0.10 -0.12 0.13 42 1 -0.01 -0.27 0.08 -0.07 0.00 0.01 0.21 -0.28 0.01 43 7 -0.01 0.01 0.00 0.01 0.00 0.00 -0.05 0.03 0.01 44 1 -0.05 0.03 -0.02 -0.01 0.00 -0.01 -0.17 0.09 -0.04 45 6 0.03 -0.02 0.01 -0.01 0.01 0.00 0.11 -0.06 0.03 46 8 -0.01 0.00 0.01 0.00 0.00 0.00 -0.02 0.01 0.01 47 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.02 48 1 -0.04 0.01 0.03 0.01 0.00 -0.01 -0.13 0.04 0.11 49 1 -0.02 0.01 0.03 0.01 0.00 -0.01 -0.07 0.02 0.12 50 1 -0.01 0.01 0.00 0.00 0.00 0.00 -0.03 0.05 0.00 85 86 87 A A A Frequencies -- 1348.9992 1360.4062 1366.8844 Red. masses -- 1.2723 1.2661 1.3454 Frc consts -- 1.3641 1.3805 1.4810 IR Inten -- 1.9310 7.6382 12.5552 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.01 -0.01 0.00 -0.01 0.03 -0.06 0.04 2 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.02 0.00 -0.03 3 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.03 0.02 -0.01 4 6 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 -0.02 0.01 5 6 0.01 0.00 0.01 -0.01 0.00 0.00 0.01 0.01 0.02 6 6 -0.04 0.02 0.00 0.02 0.01 0.00 -0.09 0.05 0.02 7 8 -0.01 -0.01 0.00 0.02 0.02 -0.01 0.01 -0.02 -0.05 8 6 0.09 0.00 0.01 -0.01 -0.04 -0.01 -0.03 -0.02 0.02 9 6 0.06 0.00 0.07 -0.02 0.00 -0.01 -0.02 0.00 -0.03 10 6 -0.04 0.00 0.01 0.01 0.01 0.00 0.01 0.00 0.00 11 1 0.02 0.02 -0.17 0.00 -0.01 0.04 -0.01 -0.01 0.06 12 1 0.06 0.06 -0.01 -0.02 -0.02 0.00 -0.02 -0.02 0.01 13 1 0.05 -0.05 0.00 -0.01 0.01 -0.03 -0.01 0.02 0.00 14 1 -0.20 0.05 -0.31 0.02 0.00 0.03 0.06 -0.02 0.10 15 1 -0.25 0.04 -0.40 0.05 -0.01 0.11 0.12 -0.02 0.17 16 6 -0.01 -0.03 0.00 0.01 -0.12 -0.02 0.00 -0.01 -0.01 17 6 -0.03 0.00 0.00 -0.02 0.04 -0.04 0.01 0.00 -0.01 18 1 0.04 0.04 0.08 0.09 -0.03 0.05 0.00 0.00 -0.01 19 1 0.00 -0.05 -0.06 -0.04 -0.10 0.05 -0.01 0.01 0.03 20 1 0.04 0.04 0.04 0.00 0.11 0.17 -0.01 0.01 0.02 21 1 0.05 -0.24 -0.04 -0.03 0.32 0.14 -0.03 0.15 0.04 22 1 -0.07 0.46 0.11 -0.09 0.53 0.17 0.00 -0.04 0.00 23 1 -0.25 0.16 -0.26 0.13 0.46 0.42 0.07 0.05 0.16 24 1 0.26 0.04 0.02 -0.13 -0.10 0.02 0.65 0.19 0.06 25 1 0.04 -0.01 -0.04 0.02 0.01 -0.01 0.14 -0.01 -0.08 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 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 1 0.03 -0.03 0.00 -0.01 0.00 0.00 0.12 -0.08 -0.02 37 1 0.03 -0.04 -0.01 0.00 0.00 0.00 0.02 -0.04 -0.01 38 1 -0.06 -0.05 0.01 0.08 0.00 0.00 -0.34 0.00 0.04 39 7 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 40 1 0.01 -0.02 0.00 -0.01 0.03 -0.01 0.03 -0.05 0.02 41 1 -0.01 0.02 -0.01 0.02 -0.02 0.02 -0.04 0.05 -0.06 42 1 0.07 0.08 -0.03 -0.01 -0.08 0.02 -0.05 0.42 -0.14 43 7 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 44 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 45 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 0.02 -0.01 46 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 48 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.04 -0.02 -0.04 49 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.04 -0.01 -0.04 50 1 0.00 0.00 0.00 0.00 0.01 0.00 0.03 -0.03 0.00 88 89 90 A A A Frequencies -- 1370.4137 1382.9347 1395.2614 Red. masses -- 1.3063 1.6962 1.3659 Frc consts -- 1.4455 1.9113 1.5667 IR Inten -- 3.9563 11.7509 11.4774 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 -0.02 -0.04 0.01 0.02 0.07 -0.02 2 6 -0.12 0.00 -0.04 -0.04 -0.02 -0.07 -0.02 -0.01 0.02 3 6 0.02 0.03 0.03 0.09 -0.10 0.03 0.02 -0.03 0.01 4 6 0.03 -0.05 0.03 -0.06 0.12 -0.04 -0.01 0.07 -0.04 5 6 -0.02 0.02 0.00 0.05 -0.05 0.01 0.02 -0.01 0.01 6 6 -0.01 0.00 0.00 -0.02 0.03 0.00 -0.03 -0.09 0.04 7 8 0.00 -0.01 -0.01 0.01 0.01 0.00 0.00 -0.02 -0.04 8 6 -0.01 0.00 0.01 0.00 -0.01 0.00 -0.02 0.03 0.01 9 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 11 1 0.00 0.00 0.02 0.00 -0.01 0.01 0.00 0.00 -0.01 12 1 -0.01 -0.01 0.00 -0.01 -0.01 0.01 0.02 0.01 0.00 13 1 -0.01 0.01 0.01 0.00 0.01 0.01 0.02 -0.01 0.02 14 1 0.04 -0.01 0.05 -0.01 0.00 0.00 0.02 0.00 0.00 15 1 0.02 0.00 0.03 0.01 0.00 0.01 -0.07 0.02 -0.08 16 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.02 -0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 18 1 -0.01 0.00 -0.01 0.00 0.01 0.01 0.02 -0.01 0.01 19 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.02 20 1 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 0.01 0.02 21 1 0.00 0.01 0.00 0.00 -0.02 -0.01 -0.03 0.12 0.02 22 1 0.01 -0.04 -0.01 0.00 0.03 0.01 -0.01 0.05 0.02 23 1 0.01 0.00 0.02 0.01 0.06 0.05 0.08 -0.07 0.06 24 1 0.18 0.14 -0.03 0.02 -0.16 0.07 0.32 0.67 -0.18 25 1 0.22 0.04 -0.11 -0.34 -0.10 0.15 -0.33 -0.06 0.14 26 6 -0.01 0.00 0.00 0.02 0.01 -0.01 0.00 0.00 0.00 27 8 0.00 0.01 0.00 0.01 -0.02 0.01 0.00 -0.01 0.00 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 -0.01 0.00 0.00 0.02 0.01 -0.01 0.01 0.00 -0.01 30 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 31 1 0.00 0.00 -0.01 0.01 -0.01 0.02 0.00 0.00 0.01 32 1 0.00 0.01 0.00 0.00 -0.03 -0.01 0.00 -0.01 0.00 33 1 0.00 0.01 0.00 -0.01 -0.03 0.02 -0.01 -0.02 0.01 34 1 0.04 0.01 -0.02 -0.11 -0.02 0.06 -0.05 -0.01 0.03 35 1 0.03 0.01 -0.01 -0.11 -0.03 0.04 -0.05 -0.02 0.02 36 1 -0.23 0.18 0.03 -0.27 0.26 0.01 -0.05 0.01 0.02 37 1 0.22 -0.19 -0.05 -0.17 0.21 -0.03 -0.02 0.02 0.01 38 1 0.61 -0.34 -0.08 -0.07 0.21 -0.13 0.15 0.08 -0.03 39 7 0.02 0.00 -0.01 0.02 0.02 0.04 0.00 0.00 0.00 40 1 0.02 -0.13 0.03 0.12 -0.23 0.06 -0.02 0.00 0.00 41 1 -0.06 0.08 -0.01 -0.11 0.15 -0.17 0.00 0.00 0.02 42 1 0.36 0.05 -0.04 0.45 0.25 -0.14 -0.17 -0.33 0.16 43 7 -0.02 0.02 0.01 -0.03 0.02 0.01 0.01 -0.01 0.00 44 1 0.02 -0.01 0.02 0.05 -0.01 0.03 0.00 -0.01 0.00 45 6 0.03 -0.02 0.01 0.03 -0.02 0.01 -0.01 0.00 0.00 46 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 48 1 -0.04 0.02 0.03 -0.05 0.03 0.04 0.01 0.00 -0.01 49 1 -0.03 0.01 0.04 -0.04 0.01 0.04 0.00 0.00 -0.01 50 1 -0.02 0.03 0.00 -0.03 0.04 0.00 0.00 -0.01 0.00 91 92 93 A A A Frequencies -- 1399.6858 1402.1760 1415.0556 Red. masses -- 1.4296 1.4217 1.3705 Frc consts -- 1.6501 1.6469 1.6169 IR Inten -- 14.0856 5.3005 2.5418 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 0.00 -0.07 0.02 0.01 0.00 0.00 0.00 2 6 -0.04 0.03 0.00 0.05 -0.05 -0.02 0.00 0.00 0.00 3 6 0.03 -0.02 0.01 -0.04 0.04 -0.02 -0.02 0.02 -0.01 4 6 -0.01 0.01 0.00 0.02 -0.04 0.02 0.03 -0.04 0.01 5 6 0.01 -0.01 0.01 -0.02 0.02 -0.01 0.00 0.01 -0.01 6 6 -0.02 0.05 -0.01 0.04 -0.04 0.01 0.01 0.00 0.00 7 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.07 0.07 -0.04 -0.05 0.06 -0.02 0.00 0.00 0.00 9 6 0.05 -0.02 0.08 0.03 -0.02 0.05 0.00 0.00 0.00 10 6 -0.02 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 11 1 0.00 0.00 -0.07 -0.01 -0.01 -0.01 0.00 0.00 0.00 12 1 0.05 0.05 -0.03 0.03 0.01 0.00 0.00 0.00 0.00 13 1 0.05 -0.04 0.02 0.04 -0.01 0.05 0.00 0.00 0.00 14 1 -0.04 0.03 -0.11 0.01 0.01 -0.03 0.00 0.00 -0.01 15 1 -0.28 0.05 -0.32 -0.20 0.04 -0.22 -0.01 0.00 -0.01 16 6 0.03 -0.04 -0.01 0.03 -0.04 -0.01 0.00 0.00 0.00 17 6 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.00 18 1 0.02 -0.07 -0.02 0.02 -0.06 -0.01 0.00 0.00 0.00 19 1 0.01 -0.04 0.00 0.01 -0.04 0.00 0.00 0.00 0.00 20 1 0.00 0.01 -0.02 0.00 0.01 -0.02 0.00 0.00 -0.01 21 1 -0.09 0.25 0.01 -0.06 0.20 0.02 0.00 0.00 0.00 22 1 0.03 -0.08 0.00 0.02 -0.03 0.01 0.00 -0.01 -0.01 23 1 0.37 -0.35 0.18 0.28 -0.26 0.14 0.01 0.00 0.01 24 1 0.01 -0.27 0.10 -0.11 0.17 -0.08 -0.04 0.00 -0.01 25 1 0.03 -0.01 -0.01 0.07 0.03 -0.03 0.06 0.02 -0.03 26 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 0.03 27 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 0.00 29 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.10 0.05 -0.06 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.04 31 1 0.00 0.00 0.00 0.00 0.01 -0.02 -0.10 -0.10 0.26 32 1 0.00 0.00 0.00 0.01 0.02 0.00 -0.18 -0.24 0.02 33 1 0.00 -0.01 0.00 0.01 0.02 -0.02 -0.09 -0.32 0.21 34 1 -0.01 0.00 0.01 0.05 0.01 -0.03 -0.46 -0.12 0.30 35 1 -0.01 0.00 0.00 0.05 0.02 -0.02 -0.49 -0.19 0.17 36 1 -0.11 0.08 0.01 0.14 -0.09 -0.02 0.03 -0.02 0.00 37 1 -0.05 0.06 0.01 0.08 -0.11 -0.02 0.02 -0.03 0.00 38 1 0.21 -0.12 0.00 -0.35 0.18 -0.01 -0.01 -0.01 0.00 39 7 0.00 0.00 -0.01 0.01 0.00 0.02 0.00 0.00 0.00 40 1 -0.01 -0.01 0.00 0.03 -0.03 0.01 0.00 0.01 0.00 41 1 0.01 -0.01 0.03 -0.04 0.05 -0.08 0.00 0.00 0.00 42 1 -0.37 0.17 -0.05 0.56 0.01 -0.02 0.02 0.00 0.00 43 7 0.02 -0.01 -0.01 -0.02 0.02 0.01 0.00 0.00 0.00 44 1 -0.05 0.01 -0.03 0.06 -0.01 0.03 0.00 0.00 0.00 45 6 -0.03 0.02 0.00 0.03 -0.02 0.00 0.00 0.00 0.00 46 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 47 6 -0.01 0.01 0.01 0.02 -0.01 -0.01 0.00 0.00 0.00 48 1 0.06 -0.06 -0.06 -0.08 0.09 0.08 0.00 0.01 0.00 49 1 0.09 -0.01 -0.05 -0.13 0.02 0.06 -0.01 0.00 0.00 50 1 0.07 -0.07 0.01 -0.10 0.09 -0.01 -0.01 0.01 0.00 94 95 96 A A A Frequencies -- 1423.1247 1425.9937 1440.6589 Red. masses -- 1.3042 1.3517 1.2447 Frc consts -- 1.5563 1.6194 1.5221 IR Inten -- 39.8664 14.4410 0.4027 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.02 0.00 0.01 0.00 0.01 -0.01 -0.02 0.00 3 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.02 0.00 -0.03 0.00 0.00 0.00 8 6 0.00 -0.01 -0.01 -0.03 -0.09 -0.07 -0.02 0.00 -0.02 9 6 0.00 0.00 0.01 0.03 0.00 0.06 0.01 0.00 0.01 10 6 0.00 0.00 0.00 -0.02 0.01 -0.02 0.00 0.00 0.07 11 1 0.00 0.00 -0.01 -0.02 -0.01 0.00 0.10 -0.01 -0.25 12 1 0.01 0.01 -0.01 0.05 0.01 0.06 -0.08 0.12 -0.24 13 1 0.01 -0.01 -0.02 0.06 -0.02 0.02 -0.05 -0.08 -0.26 14 1 -0.02 0.01 -0.04 -0.16 0.06 -0.26 -0.02 -0.01 -0.02 15 1 0.00 0.00 -0.01 -0.04 -0.03 -0.13 -0.02 0.01 -0.02 16 6 0.00 0.01 0.01 -0.02 0.09 0.05 0.00 0.02 0.02 17 6 0.00 0.00 0.00 0.01 -0.01 0.02 0.01 -0.09 -0.09 18 1 -0.01 0.00 -0.01 -0.09 -0.03 -0.08 0.08 0.42 0.20 19 1 0.01 0.00 -0.01 0.05 -0.01 -0.08 -0.19 0.35 0.27 20 1 0.00 -0.01 -0.01 -0.04 -0.07 -0.11 0.06 0.14 0.47 21 1 0.00 -0.03 -0.01 0.00 -0.28 -0.10 0.00 -0.05 -0.01 22 1 0.01 -0.04 -0.02 0.08 -0.29 -0.16 0.03 -0.12 -0.02 23 1 0.02 0.06 0.06 0.18 0.52 0.51 0.08 0.01 0.08 24 1 0.03 -0.02 0.01 0.03 0.08 -0.01 0.00 -0.01 0.00 25 1 0.00 0.00 0.00 0.02 0.01 0.00 0.02 0.01 -0.01 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 36 1 -0.02 0.01 0.00 0.01 -0.01 0.00 0.01 -0.02 0.00 37 1 -0.03 0.03 0.01 0.00 0.00 0.00 0.03 -0.03 0.00 38 1 0.04 -0.10 0.03 0.00 0.02 0.00 0.01 0.11 -0.04 39 7 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 40 1 -0.01 0.03 -0.01 0.00 0.01 0.00 0.01 -0.03 0.01 41 1 0.02 -0.03 0.03 0.00 -0.01 0.01 -0.03 0.04 -0.03 42 1 -0.20 0.04 0.01 0.02 -0.06 0.02 -0.01 -0.01 0.00 43 7 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 44 1 0.07 -0.03 0.02 0.01 0.00 0.00 -0.01 0.00 0.00 45 6 -0.05 0.02 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 46 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.12 -0.08 -0.03 -0.02 0.01 0.00 0.00 0.00 0.00 48 1 -0.23 0.46 0.19 0.03 -0.06 -0.02 0.00 0.00 0.00 49 1 -0.59 0.04 0.07 0.07 0.00 -0.01 0.00 0.00 0.00 50 1 -0.35 0.33 -0.03 0.04 -0.04 0.00 0.00 0.00 0.00 97 98 99 A A A Frequencies -- 1444.0728 1446.7022 1451.0903 Red. masses -- 1.3416 1.2875 1.3750 Frc consts -- 1.6483 1.5876 1.7059 IR Inten -- 2.0936 6.7544 7.7650 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 -0.02 0.04 0.01 -0.02 0.00 0.00 0.00 2 6 -0.06 -0.10 0.01 -0.04 -0.07 0.01 0.01 0.01 0.00 3 6 -0.01 0.04 -0.01 -0.01 0.03 -0.01 0.00 0.00 0.00 4 6 0.01 -0.01 0.01 0.01 -0.01 0.01 0.01 -0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.01 0.00 -0.01 0.02 -0.01 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 8 6 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 9 6 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 10 6 0.01 0.00 0.07 -0.01 0.00 -0.10 0.00 0.00 0.00 11 1 0.11 0.03 -0.26 -0.17 -0.01 0.39 0.00 0.00 -0.01 12 1 -0.08 0.11 -0.24 0.14 -0.16 0.37 0.00 0.00 -0.01 13 1 -0.09 -0.07 -0.27 0.12 0.11 0.40 0.00 0.00 -0.01 14 1 0.02 0.01 0.00 -0.03 -0.01 -0.01 0.00 0.00 0.00 15 1 0.05 -0.02 0.04 -0.05 0.02 -0.03 0.00 0.00 0.00 16 6 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 17 6 0.00 0.04 0.04 0.00 -0.03 -0.03 0.00 0.00 0.00 18 1 -0.07 -0.21 -0.12 0.07 0.16 0.10 0.00 0.00 0.00 19 1 0.10 -0.15 -0.16 -0.08 0.10 0.13 0.00 0.00 0.00 20 1 -0.02 -0.06 -0.21 0.01 0.04 0.15 0.00 0.00 0.00 21 1 0.00 0.02 0.01 0.00 -0.04 -0.01 0.00 0.00 0.00 22 1 -0.01 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 23 1 -0.03 0.02 -0.01 -0.02 0.00 -0.05 0.00 -0.01 0.00 24 1 0.02 -0.10 0.03 0.00 -0.10 0.03 -0.01 0.01 0.00 25 1 0.05 0.01 -0.03 0.05 0.01 -0.02 0.01 0.01 -0.01 26 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.01 27 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.05 -0.05 30 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.09 -0.08 0.08 31 1 0.02 0.01 -0.02 0.02 0.01 -0.02 0.36 0.12 -0.31 32 1 0.02 0.01 -0.01 0.03 0.02 -0.01 0.42 0.22 -0.13 33 1 0.00 0.02 -0.01 0.00 0.03 -0.02 0.03 0.45 -0.27 34 1 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.26 -0.05 0.17 35 1 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.28 -0.09 0.09 36 1 0.00 -0.09 0.00 0.00 -0.07 0.00 0.00 0.01 0.00 37 1 0.14 -0.15 0.04 0.10 -0.11 0.03 -0.01 0.01 0.00 38 1 0.09 0.53 -0.19 0.08 0.39 -0.14 0.00 -0.05 0.02 39 7 0.03 0.02 0.03 0.02 0.02 0.02 0.00 0.00 0.00 40 1 0.05 -0.18 0.07 0.04 -0.13 0.05 -0.01 0.02 -0.01 41 1 -0.14 0.19 -0.13 -0.10 0.14 -0.09 0.01 -0.02 0.01 42 1 -0.19 -0.06 0.02 -0.19 -0.04 0.02 0.02 0.01 0.00 43 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 -0.04 0.01 -0.01 -0.03 0.01 -0.01 0.00 0.00 0.00 45 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 46 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 48 1 -0.01 0.02 0.01 -0.01 0.03 0.01 0.00 0.00 0.00 49 1 -0.03 0.00 0.00 -0.03 0.00 -0.01 0.00 0.00 0.00 50 1 -0.02 0.01 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 100 101 102 A A A Frequencies -- 1499.7129 1508.0114 1514.7093 Red. masses -- 1.0646 1.0933 1.0669 Frc consts -- 1.4107 1.4649 1.4423 IR Inten -- 21.3079 2.9080 1.6236 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.01 0.02 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.01 0.04 0.03 -0.06 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.01 0.01 -0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.03 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 11 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.08 -0.01 12 1 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.07 -0.04 0.00 13 1 0.00 0.00 0.00 -0.02 0.01 0.00 0.03 0.02 0.08 14 1 0.01 0.01 -0.01 0.01 0.00 0.00 0.18 0.17 -0.13 15 1 0.01 -0.01 0.00 0.00 0.00 -0.01 0.16 -0.18 -0.16 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.06 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.25 0.12 -0.15 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.07 -0.22 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.03 0.17 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.42 -0.02 0.33 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.23 -0.17 0.47 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 0.01 24 1 0.00 -0.01 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 25 1 0.00 0.00 0.00 -0.02 0.01 0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 32 1 0.00 0.00 0.00 -0.02 0.03 0.01 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.01 -0.01 0.02 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 36 1 0.04 0.05 -0.01 -0.51 -0.46 0.08 0.00 0.00 0.00 37 1 0.00 0.01 -0.07 -0.06 -0.03 0.70 0.00 0.00 0.00 38 1 0.02 0.00 0.00 -0.03 -0.05 0.02 0.00 0.00 0.00 39 7 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 40 1 0.00 0.01 0.00 0.01 0.02 -0.01 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 42 1 0.06 -0.02 -0.01 0.03 0.02 -0.01 -0.01 0.00 0.00 43 7 0.02 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 44 1 -0.13 0.04 -0.03 0.04 -0.02 0.01 0.01 0.00 0.00 45 6 0.01 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 46 8 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.02 0.02 0.04 0.00 0.01 0.00 0.01 0.00 -0.01 48 1 -0.19 0.23 0.21 -0.04 0.00 0.05 -0.03 -0.08 0.07 49 1 0.01 -0.02 -0.64 0.02 0.00 -0.05 0.05 0.00 0.04 50 1 -0.21 -0.58 -0.18 -0.05 -0.07 -0.03 -0.08 0.01 -0.02 103 104 105 A A A Frequencies -- 1515.8386 1517.0790 1521.7524 Red. masses -- 1.0621 1.0403 1.0463 Frc consts -- 1.4379 1.4106 1.4275 IR Inten -- 7.7667 5.8725 1.4848 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.03 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 11 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.09 -0.06 0.22 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.27 0.24 -0.13 13 1 0.01 0.00 0.01 0.00 0.00 0.00 0.33 -0.23 -0.13 14 1 0.02 0.01 -0.01 0.00 0.00 0.00 -0.26 -0.24 0.20 15 1 0.01 -0.02 -0.01 0.00 0.00 0.00 -0.23 0.25 0.20 16 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 18 1 -0.04 0.02 -0.03 0.00 0.00 0.00 -0.02 -0.18 -0.08 19 1 0.02 0.02 -0.04 0.00 0.00 0.00 0.01 0.24 -0.11 20 1 -0.01 0.01 0.03 0.00 0.00 0.00 0.28 0.09 -0.01 21 1 0.07 0.00 0.06 0.00 0.00 0.00 0.18 -0.02 0.15 22 1 -0.04 -0.03 0.08 0.00 0.00 0.00 -0.09 -0.08 0.17 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 0.02 24 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.00 0.00 0.00 30 6 0.00 0.00 0.00 -0.01 -0.02 -0.04 0.00 0.00 0.00 31 1 0.01 0.00 0.00 0.48 0.02 -0.11 0.00 0.00 0.00 32 1 -0.01 0.00 0.00 -0.45 0.03 0.19 0.00 0.01 0.00 33 1 0.00 0.00 0.01 0.19 0.34 0.60 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.03 -0.02 0.00 -0.01 0.00 36 1 -0.03 -0.03 0.01 0.02 0.02 0.00 -0.01 -0.01 0.00 37 1 0.00 0.00 0.04 0.00 0.00 -0.02 0.00 0.00 0.02 38 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.06 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 7 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 1 -0.11 0.05 -0.03 0.00 0.00 0.00 0.01 -0.01 0.00 45 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 47 6 -0.04 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.21 0.47 -0.46 0.00 -0.01 0.01 -0.01 -0.02 0.02 49 1 -0.34 0.02 -0.23 0.00 0.00 0.00 0.02 0.00 0.00 50 1 0.52 0.01 0.17 -0.01 0.00 0.00 -0.02 -0.01 -0.01 106 107 108 A A A Frequencies -- 1526.7923 1531.5632 1534.8474 Red. masses -- 1.0507 1.0500 1.0411 Frc consts -- 1.4430 1.4512 1.4450 IR Inten -- 3.2760 3.3059 3.1671 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 -0.01 -0.02 0.01 0.00 0.01 0.01 10 6 0.00 0.00 0.00 0.00 -0.04 0.00 0.02 0.02 0.00 11 1 0.00 0.00 0.00 0.00 0.57 0.03 0.05 -0.26 -0.14 12 1 0.00 0.00 0.00 0.31 0.03 0.24 -0.31 -0.15 -0.05 13 1 0.00 0.00 0.00 -0.33 0.05 -0.26 -0.01 0.10 0.21 14 1 0.00 0.00 0.00 0.06 0.06 -0.09 0.09 0.09 -0.07 15 1 0.00 0.00 0.00 0.05 -0.06 -0.02 0.09 -0.10 -0.10 16 6 0.00 0.00 0.00 -0.01 0.02 -0.03 -0.02 0.00 0.00 17 6 0.00 0.00 0.00 -0.02 0.01 -0.01 -0.04 -0.01 0.00 18 1 0.00 0.00 0.00 0.25 -0.16 0.14 0.23 -0.39 0.06 19 1 0.00 -0.01 0.00 -0.11 0.01 0.21 -0.10 0.35 0.08 20 1 -0.01 0.00 0.00 0.15 0.01 -0.17 0.53 0.13 -0.17 21 1 0.00 0.00 0.00 0.17 -0.03 0.13 0.02 0.00 0.04 22 1 0.00 0.00 0.00 -0.09 -0.11 0.15 -0.01 -0.04 -0.01 23 1 0.00 0.00 0.00 0.02 0.00 0.02 -0.02 0.03 0.01 24 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.01 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.03 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 31 1 -0.32 0.20 -0.40 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.14 0.51 0.15 0.00 0.00 0.00 0.00 0.00 0.00 33 1 -0.03 -0.23 0.14 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.17 -0.16 0.33 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.04 -0.39 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 39 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 43 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 -0.01 0.00 0.00 0.02 -0.01 0.01 -0.01 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 109 110 111 A A A Frequencies -- 1536.7010 1541.3484 1545.8961 Red. masses -- 1.0864 1.0607 1.0824 Frc consts -- 1.5115 1.4847 1.5241 IR Inten -- 5.6901 8.4760 3.0100 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 9 6 -0.06 0.00 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 10 6 -0.04 0.00 0.00 -0.01 0.02 0.01 0.00 0.00 0.00 11 1 -0.11 -0.02 0.24 -0.03 -0.29 0.03 0.00 0.00 0.00 12 1 0.32 0.26 -0.10 -0.06 0.09 -0.19 0.00 0.00 0.00 13 1 0.32 -0.24 -0.16 0.27 -0.12 0.05 0.00 0.00 0.00 14 1 0.34 0.27 -0.16 0.01 0.01 0.01 0.00 0.00 0.00 15 1 0.30 -0.31 -0.15 0.02 -0.02 -0.02 0.00 0.00 0.00 16 6 0.00 -0.01 0.02 -0.01 0.03 -0.03 0.00 0.00 0.00 17 6 0.00 -0.01 0.00 0.00 0.03 -0.03 0.00 0.00 0.00 18 1 -0.01 -0.05 -0.02 0.35 0.03 0.28 0.00 0.00 0.00 19 1 0.00 0.09 -0.02 -0.14 -0.39 0.41 0.00 0.00 0.00 20 1 0.09 0.03 0.02 -0.23 -0.14 -0.25 0.00 0.00 0.00 21 1 -0.17 0.04 -0.11 0.18 -0.07 0.10 0.00 0.00 0.00 22 1 0.08 0.09 -0.17 -0.09 -0.12 0.16 0.00 0.00 0.00 23 1 -0.02 -0.03 -0.04 0.00 0.00 0.01 0.00 0.00 0.00 24 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 27 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.06 0.02 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 0.01 31 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.21 0.14 -0.28 32 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.08 0.35 0.10 33 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.17 0.10 34 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.36 0.19 -0.41 35 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.18 0.52 0.18 36 1 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.03 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 43 7 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 44 1 -0.07 0.03 -0.02 -0.04 0.02 -0.01 0.01 0.00 0.00 45 6 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 46 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.01 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 50 1 0.00 0.02 0.01 0.00 0.01 0.00 0.00 0.00 0.00 112 113 114 A A A Frequencies -- 1556.2357 1688.1350 1712.7230 Red. masses -- 1.8728 1.1175 7.8117 Frc consts -- 2.6723 1.8763 13.5011 IR Inten -- 268.0806 65.3920 47.6958 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 -0.05 0.01 0.00 0.00 0.01 0.01 -0.01 2 6 -0.01 0.01 0.00 -0.02 0.01 0.02 -0.01 -0.01 0.01 3 6 0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.03 -0.03 4 6 0.00 0.01 0.00 0.01 0.01 -0.01 -0.39 -0.27 0.27 5 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.41 0.21 -0.25 6 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 -0.02 0.03 7 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 8 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.06 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.02 -0.05 0.05 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.09 0.05 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.07 -0.05 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.05 0.05 0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 0.03 0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 24 1 0.03 -0.06 0.02 0.00 0.00 0.00 -0.10 0.07 -0.03 25 1 -0.01 -0.01 0.01 0.01 0.00 0.00 -0.42 0.16 0.05 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.09 -0.10 0.03 27 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.07 -0.03 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.01 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 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 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.01 35 1 -0.01 0.02 0.01 0.00 0.00 0.00 -0.01 -0.01 0.01 36 1 -0.06 -0.03 0.01 0.02 0.01 0.00 0.04 0.18 -0.04 37 1 -0.01 0.00 0.07 0.01 -0.01 -0.01 -0.09 0.21 -0.20 38 1 0.05 0.01 -0.01 0.05 -0.06 0.02 0.02 0.00 0.01 39 7 0.00 -0.01 0.00 0.00 -0.06 0.05 0.00 -0.01 0.01 40 1 0.00 0.03 -0.01 0.33 0.60 -0.25 0.06 0.11 -0.05 41 1 -0.01 0.00 -0.02 -0.20 0.10 -0.63 -0.04 0.02 -0.11 42 1 0.31 -0.09 -0.05 -0.03 -0.02 0.01 0.00 -0.03 0.01 43 7 0.16 -0.07 0.09 -0.01 0.00 0.00 0.01 -0.01 0.01 44 1 -0.74 0.33 -0.19 0.04 -0.02 0.02 -0.04 0.02 -0.01 45 6 -0.13 0.07 -0.07 0.01 -0.01 -0.04 -0.01 0.01 0.02 46 8 0.01 -0.01 0.01 0.00 0.00 0.02 0.00 0.00 -0.01 47 6 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.06 -0.14 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 49 1 0.07 -0.01 0.15 0.00 0.00 0.00 0.00 0.00 0.00 50 1 -0.06 0.15 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 115 116 117 A A A Frequencies -- 1766.8807 1795.4876 2989.7128 Red. masses -- 7.3838 12.0713 1.0827 Frc consts -- 13.5814 22.9281 5.7018 IR Inten -- 151.1698 153.6415 5.6615 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 -0.01 0.00 0.00 0.01 0.01 0.04 3 6 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 -0.01 4 6 0.01 0.01 -0.01 -0.04 -0.14 0.09 0.00 0.00 0.00 5 6 -0.02 -0.01 0.01 0.09 0.07 -0.07 0.00 0.00 0.00 6 6 0.01 0.00 -0.01 -0.01 -0.01 0.01 0.01 -0.02 -0.07 7 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.02 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.04 -0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.02 -0.01 0.02 24 1 -0.01 0.02 -0.02 -0.06 0.02 -0.01 -0.09 0.28 0.79 25 1 0.03 -0.01 -0.01 -0.13 0.07 0.01 0.00 0.01 0.00 26 6 0.00 0.00 0.00 -0.25 0.68 -0.32 0.00 0.00 0.00 27 8 0.00 0.00 0.00 0.15 -0.43 0.20 0.00 0.00 0.00 28 8 0.00 0.00 0.00 0.01 -0.05 0.03 0.00 0.00 0.00 29 6 0.00 0.00 0.00 -0.03 0.02 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 -0.02 -0.02 0.03 0.00 0.00 0.00 32 1 0.00 0.00 0.00 -0.02 -0.03 0.01 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.02 0.05 -0.03 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.14 0.05 -0.02 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.11 0.01 -0.09 0.00 0.00 0.00 36 1 0.01 0.00 0.00 0.01 0.04 -0.01 0.01 0.01 0.08 37 1 0.02 -0.02 -0.01 0.00 0.05 -0.05 0.01 0.01 0.00 38 1 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.09 -0.14 -0.50 39 7 0.00 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.18 0.22 -0.12 0.01 0.01 -0.01 0.00 0.00 0.01 41 1 -0.08 0.04 -0.26 0.00 0.00 -0.01 0.00 0.00 0.00 42 1 0.11 -0.05 0.05 0.00 0.00 0.00 0.00 -0.01 -0.02 43 7 0.02 -0.02 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 44 1 -0.31 0.20 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 45 6 -0.12 0.07 0.61 0.00 0.00 0.01 0.00 0.00 0.00 46 8 0.08 -0.04 -0.35 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.02 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 48 1 -0.12 0.15 0.09 0.00 0.00 0.00 0.00 0.00 0.00 49 1 -0.04 -0.01 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.15 -0.17 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 118 119 120 A A A Frequencies -- 2997.3063 3020.0791 3024.5216 Red. masses -- 1.0827 1.0822 1.0696 Frc consts -- 5.7310 5.8156 5.7646 IR Inten -- 51.3600 8.0129 24.9202 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.02 -0.06 0.00 0.00 0.00 0.00 0.00 -0.02 3 6 0.00 0.00 0.02 0.00 0.00 0.00 0.01 0.01 -0.07 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 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 -0.05 -0.03 0.05 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.01 0.01 -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 0.00 0.00 0.00 0.03 0.00 0.01 0.00 0.00 0.00 12 1 0.00 0.00 0.00 -0.02 0.04 0.02 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.02 -0.03 0.01 0.00 0.00 0.00 14 1 0.00 0.00 0.00 -0.01 0.03 0.01 0.00 0.00 0.00 15 1 0.00 0.01 0.00 -0.12 -0.17 0.06 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.03 0.00 0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.01 0.02 -0.01 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.10 -0.05 0.11 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 23 1 -0.02 -0.01 0.02 0.64 0.36 -0.62 0.02 0.01 -0.02 24 1 -0.06 0.17 0.50 0.00 0.01 0.04 0.00 0.01 0.03 25 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 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 1 -0.02 -0.02 -0.20 0.00 0.00 -0.03 0.10 0.12 0.92 37 1 -0.01 -0.01 0.00 0.01 0.01 0.00 -0.22 -0.19 -0.06 38 1 0.14 0.21 0.77 0.00 0.00 0.01 0.03 0.05 0.19 39 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 -0.04 -0.10 0.00 0.02 0.04 0.00 -0.01 -0.04 43 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 121 122 123 A A A Frequencies -- 3039.8731 3046.1674 3047.7964 Red. masses -- 1.0701 1.0556 1.0435 Frc consts -- 5.8264 5.7710 5.7111 IR Inten -- 24.6642 21.1614 26.5340 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.01 -0.01 0.01 -0.01 0.00 0.01 0.01 0.00 -0.01 9 6 -0.05 -0.04 0.03 -0.02 -0.01 0.01 0.01 0.01 0.00 10 6 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 11 1 -0.06 0.00 -0.02 -0.08 0.00 -0.02 -0.11 0.00 -0.04 12 1 0.00 0.00 0.00 0.03 -0.05 -0.03 0.08 -0.13 -0.07 13 1 -0.03 -0.07 0.02 0.01 0.02 -0.01 0.06 0.12 -0.04 14 1 0.09 -0.22 -0.09 0.03 -0.06 -0.03 -0.02 0.04 0.02 15 1 0.48 0.69 -0.26 0.15 0.21 -0.08 -0.07 -0.11 0.04 16 6 0.01 0.01 -0.02 0.00 -0.01 0.05 0.00 0.01 -0.03 17 6 0.00 0.00 0.00 0.01 -0.01 -0.03 0.01 -0.02 -0.03 18 1 0.03 0.01 -0.03 -0.27 -0.13 0.31 -0.31 -0.16 0.36 19 1 -0.03 0.00 -0.01 0.28 0.03 0.11 0.37 0.04 0.15 20 1 0.00 0.01 0.00 -0.07 0.20 -0.07 -0.14 0.41 -0.15 21 1 -0.21 -0.10 0.22 0.39 0.19 -0.43 -0.26 -0.13 0.29 22 1 0.14 0.01 0.05 -0.40 -0.02 -0.17 0.31 0.01 0.13 23 1 0.10 0.06 -0.10 0.09 0.05 -0.09 -0.07 -0.04 0.07 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.00 -0.01 43 7 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 124 125 126 A A A Frequencies -- 3052.3452 3061.4227 3062.2817 Red. masses -- 1.0359 1.0353 1.0368 Frc consts -- 5.6866 5.7172 5.7285 IR Inten -- 36.3036 17.8291 7.4850 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.55 -0.01 0.17 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.26 0.44 0.23 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.24 -0.45 0.15 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.11 -0.06 0.13 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.11 0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.05 0.13 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.05 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.05 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 -0.03 -0.03 0.03 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.50 0.27 0.00 0.00 0.00 32 1 0.00 0.00 0.00 -0.25 0.06 -0.50 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.56 -0.18 -0.08 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 43 7 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.03 -0.03 48 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.31 -0.10 -0.26 49 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.10 0.64 -0.04 50 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.15 -0.16 0.60 127 128 129 A A A Frequencies -- 3074.5763 3082.6391 3083.1197 Red. masses -- 1.0582 1.0929 1.1015 Frc consts -- 5.8940 6.1191 6.1688 IR Inten -- 17.4372 22.2226 15.0333 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.06 -0.05 -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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 9 6 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 -0.04 0.00 -0.01 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.04 -0.02 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.00 16 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.08 -0.01 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 0.00 18 1 0.00 0.00 0.00 -0.01 0.00 0.01 -0.12 -0.06 0.14 19 1 0.00 0.00 0.00 -0.02 0.00 -0.01 -0.27 -0.03 -0.12 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.03 0.01 21 1 0.00 0.00 0.00 0.02 0.01 -0.02 0.31 0.16 -0.37 22 1 0.00 0.00 0.00 0.04 0.00 0.02 0.70 0.02 0.32 23 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.08 0.05 -0.08 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.02 -0.06 0.03 0.00 0.00 0.00 0.00 0.00 0.00 30 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.02 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.08 -0.03 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 34 1 0.03 0.63 0.34 0.00 0.02 0.01 0.00 0.00 0.00 35 1 -0.27 0.07 -0.63 -0.01 0.00 -0.03 0.00 0.00 0.00 36 1 0.00 0.00 -0.01 0.01 0.02 0.26 0.00 0.00 -0.01 37 1 -0.03 -0.02 0.00 0.72 0.61 0.12 -0.04 -0.04 -0.01 38 1 0.00 0.00 0.00 0.01 0.02 0.07 0.00 0.00 0.00 39 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 -0.03 -0.09 0.00 0.01 0.03 43 7 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 130 131 132 A A A Frequencies -- 3098.1398 3104.9353 3111.7629 Red. masses -- 1.0836 1.0958 1.1016 Frc consts -- 6.1279 6.2244 6.2849 IR Inten -- 13.4356 2.1009 45.1434 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.08 0.00 0.00 0.01 0.00 0.00 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 -0.01 0.00 0.02 -0.07 -0.02 0.00 -0.01 0.00 10 6 0.00 0.00 0.00 -0.03 0.05 0.00 0.01 0.01 0.00 11 1 0.04 0.00 0.01 0.22 0.01 0.07 -0.08 0.00 -0.03 12 1 0.01 -0.02 -0.01 0.20 -0.35 -0.19 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.12 -0.20 0.07 -0.03 -0.07 0.02 14 1 -0.03 0.05 0.02 -0.32 0.65 0.31 -0.05 0.11 0.05 15 1 0.01 0.01 0.00 0.12 0.15 -0.06 0.02 0.03 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 17 6 0.00 0.00 0.00 0.00 0.01 -0.01 -0.03 -0.07 0.05 18 1 0.01 0.01 -0.01 -0.04 -0.02 0.05 0.40 0.19 -0.46 19 1 0.01 0.00 0.00 -0.02 0.00 -0.01 0.13 0.00 0.07 20 1 0.00 0.01 0.00 0.03 -0.10 0.03 -0.22 0.61 -0.21 21 1 -0.01 0.00 0.01 0.00 0.00 -0.01 0.13 0.06 -0.14 22 1 -0.01 0.00 0.00 0.03 0.00 0.01 0.10 0.00 0.05 23 1 -0.03 -0.02 0.03 0.02 0.01 -0.02 0.02 0.02 -0.02 24 1 -0.01 0.02 0.07 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 32 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 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 0.04 0.02 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.04 36 1 0.00 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.06 0.05 0.01 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.02 0.03 0.08 0.00 0.00 -0.01 0.00 0.00 0.00 39 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.06 0.36 0.91 0.00 -0.02 -0.06 0.00 -0.01 -0.02 43 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 133 134 135 A A A Frequencies -- 3112.1550 3116.7430 3120.2188 Red. masses -- 1.1078 1.1001 1.1023 Frc consts -- 6.3219 6.2963 6.3232 IR Inten -- 4.9272 62.1592 28.4995 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 -0.01 0.02 0.01 0.00 0.01 0.00 10 6 0.00 0.00 0.00 -0.08 -0.01 0.00 0.03 0.03 0.00 11 1 0.01 0.00 0.00 0.68 -0.02 0.23 -0.21 0.01 -0.07 12 1 0.00 0.00 0.00 0.14 -0.27 -0.15 0.04 -0.05 -0.03 13 1 0.00 0.01 0.00 0.17 0.37 -0.13 -0.15 -0.28 0.10 14 1 0.00 -0.01 0.00 0.11 -0.23 -0.11 0.04 -0.09 -0.04 15 1 0.00 0.00 0.00 0.01 0.02 -0.01 -0.03 -0.04 0.02 16 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 17 6 0.00 0.00 0.00 -0.03 0.00 0.00 -0.07 0.02 -0.02 18 1 -0.03 -0.01 0.03 0.10 0.05 -0.12 0.11 0.07 -0.16 19 1 -0.01 0.00 0.00 0.21 0.02 0.09 0.65 0.08 0.28 20 1 0.02 -0.04 0.01 0.01 -0.04 0.01 0.13 -0.41 0.14 21 1 -0.01 0.00 0.01 0.05 0.02 -0.05 0.07 0.03 -0.08 22 1 -0.01 0.00 0.00 0.08 0.00 0.04 0.20 0.01 0.09 23 1 0.00 0.00 0.00 0.03 0.02 -0.02 0.01 0.00 -0.01 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 -0.02 -0.04 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.01 0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 -0.29 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.14 0.04 -0.29 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.02 0.55 0.27 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.25 -0.08 0.58 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.01 43 7 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 136 137 138 A A A Frequencies -- 3128.6280 3128.7713 3132.4605 Red. masses -- 1.1017 1.1019 1.1018 Frc consts -- 6.3534 6.3555 6.3698 IR Inten -- 24.1304 28.3833 27.4317 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.01 -0.04 -0.01 0.00 0.02 0.01 0.00 0.00 0.00 10 6 0.00 -0.06 0.00 0.00 0.04 0.00 0.00 0.00 0.00 11 1 -0.02 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 12 1 -0.22 0.37 0.21 0.14 -0.24 -0.14 0.00 0.00 0.00 13 1 0.22 0.40 -0.15 -0.14 -0.26 0.10 0.00 0.00 0.00 14 1 -0.15 0.31 0.15 0.10 -0.20 -0.10 0.00 0.00 0.00 15 1 0.08 0.11 -0.05 -0.05 -0.07 0.03 0.00 0.00 0.00 16 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.02 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.02 0.01 -0.03 -0.01 -0.01 0.02 0.00 0.00 0.00 19 1 0.19 0.02 0.08 -0.12 -0.02 -0.05 0.00 0.00 0.00 20 1 0.04 -0.12 0.04 -0.02 0.08 -0.03 0.00 0.00 0.00 21 1 0.02 0.01 -0.02 -0.01 -0.01 0.01 0.00 0.00 0.00 22 1 0.06 0.00 0.03 -0.04 0.00 -0.02 0.00 0.00 0.00 23 1 0.01 0.01 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.05 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.39 -0.21 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.16 -0.03 0.36 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.75 -0.23 -0.11 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 -0.05 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.06 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 -0.01 0.00 0.01 0.02 0.00 0.00 0.00 43 7 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.02 0.04 -0.03 0.02 0.06 -0.04 0.00 0.00 0.00 48 1 -0.04 -0.01 -0.04 -0.07 -0.01 -0.07 0.00 0.00 0.00 49 1 -0.06 -0.39 0.02 -0.09 -0.61 0.02 0.00 0.00 0.00 50 1 -0.08 -0.08 0.34 -0.13 -0.13 0.53 0.00 0.00 0.00 139 140 141 A A A Frequencies -- 3141.0980 3159.0388 3206.9557 Red. masses -- 1.1054 1.1015 1.0896 Frc consts -- 6.4260 6.4765 6.6025 IR Inten -- 38.4932 8.6097 1.2470 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 0.02 -0.07 0.04 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 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 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 25 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.26 0.86 -0.43 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.01 0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.03 0.04 0.07 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 -0.54 -0.27 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.28 0.08 -0.58 0.00 0.00 0.00 0.00 0.00 0.00 33 1 -0.03 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 34 1 -0.01 -0.28 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 35 1 -0.13 0.04 -0.30 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 43 7 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.05 0.03 0.07 0.00 0.00 0.00 48 1 0.00 0.00 0.00 -0.68 -0.21 -0.55 0.00 0.00 0.00 49 1 0.00 0.00 0.00 -0.02 -0.20 0.03 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.09 0.10 -0.35 0.00 0.00 0.00 142 143 144 A A A Frequencies -- 3463.6121 3554.9464 3611.8425 Red. masses -- 1.0490 1.0939 1.0772 Frc consts -- 7.4148 8.1450 8.2792 IR Inten -- 3.6206 1.6778 15.4761 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 39 7 0.02 0.02 -0.05 -0.06 -0.04 -0.04 0.00 0.00 0.00 40 1 0.27 0.16 0.63 0.24 0.15 0.64 0.00 0.00 0.00 41 1 -0.53 -0.46 0.05 0.54 0.45 -0.08 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 43 7 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.07 44 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.20 0.24 0.95 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 8 and mass 15.99491 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 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 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 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 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 8 and mass 15.99491 Atom 28 has atomic number 8 and mass 15.99491 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 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 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 7 and mass 14.00307 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 7 and mass 14.00307 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 6 and mass 12.00000 Atom 46 has atomic number 8 and mass 15.99491 Atom 47 has atomic number 6 and mass 12.00000 Atom 48 has atomic number 1 and mass 1.00783 Atom 49 has atomic number 1 and mass 1.00783 Atom 50 has atomic number 1 and mass 1.00783 Molecular mass: 312.20491 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 5444.12287******************** X 0.99976 0.02117 -0.00582 Y -0.02108 0.99965 0.01573 Z 0.00615 -0.01561 0.99986 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01591 0.00837 0.00625 Rotational constants (GHZ): 0.33150 0.17439 0.13020 Zero-point vibrational energy 1148300.1 (Joules/Mol) 274.45032 (Kcal/Mol) Warning -- explicit consideration of 40 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 34.48 40.80 47.79 61.77 63.71 (Kelvin) 86.00 95.43 103.40 116.98 135.95 144.74 155.06 174.83 220.82 238.00 269.19 290.81 306.13 320.44 345.35 375.50 379.33 395.61 412.81 448.89 462.37 513.38 533.78 558.34 588.24 604.81 612.63 633.91 657.87 670.65 716.64 760.78 798.24 817.05 867.92 912.19 973.43 1066.08 1120.84 1127.78 1144.64 1178.31 1252.49 1258.20 1267.83 1283.57 1304.98 1337.43 1344.59 1368.72 1377.29 1453.68 1476.69 1487.60 1494.12 1500.99 1513.68 1525.56 1535.35 1547.59 1560.77 1591.60 1629.03 1643.82 1652.07 1658.37 1669.65 1690.01 1715.93 1734.39 1735.99 1757.53 1820.76 1842.92 1848.58 1880.07 1888.79 1895.80 1902.36 1940.91 1957.32 1966.64 1971.72 1989.73 2007.47 2013.83 2017.42 2035.95 2047.56 2051.68 2072.78 2077.70 2081.48 2087.79 2157.75 2169.69 2179.33 2180.95 2182.74 2189.46 2196.71 2203.58 2208.30 2210.97 2217.65 2224.20 2239.07 2428.85 2464.22 2542.14 2583.30 4301.52 4312.45 4345.21 4351.61 4373.69 4382.75 4385.09 4391.64 4404.70 4405.93 4423.62 4435.22 4435.92 4457.53 4467.30 4477.13 4477.69 4484.29 4489.29 4501.39 4501.60 4506.91 4519.33 4545.15 4614.09 4983.36 5114.77 5196.63 Zero-point correction= 0.437364 (Hartree/Particle) Thermal correction to Energy= 0.462738 Thermal correction to Enthalpy= 0.463683 Thermal correction to Gibbs Free Energy= 0.379855 Sum of electronic and zero-point Energies= -1036.536412 Sum of electronic and thermal Energies= -1036.511038 Sum of electronic and thermal Enthalpies= -1036.510094 Sum of electronic and thermal Free Energies= -1036.593922 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 290.373 92.241 176.431 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.112 Rotational 0.889 2.981 35.012 Vibrational 288.595 86.279 98.308 Vibration 1 0.593 1.985 6.275 Vibration 2 0.593 1.984 5.941 Vibration 3 0.594 1.983 5.627 Vibration 4 0.595 1.980 5.119 Vibration 5 0.595 1.980 5.058 Vibration 6 0.597 1.973 4.465 Vibration 7 0.598 1.970 4.260 Vibration 8 0.598 1.967 4.102 Vibration 9 0.600 1.962 3.859 Vibration 10 0.603 1.953 3.565 Vibration 11 0.604 1.949 3.443 Vibration 12 0.606 1.943 3.309 Vibration 13 0.609 1.931 3.076 Vibration 14 0.619 1.899 2.629 Vibration 15 0.624 1.885 2.487 Vibration 16 0.632 1.858 2.256 Vibration 17 0.639 1.837 2.114 Vibration 18 0.644 1.821 2.020 Vibration 19 0.648 1.806 1.937 Vibration 20 0.657 1.779 1.803 Vibration 21 0.669 1.744 1.655 Vibration 22 0.670 1.740 1.638 Vibration 23 0.677 1.720 1.565 Vibration 24 0.684 1.698 1.492 Vibration 25 0.700 1.651 1.352 Vibration 26 0.707 1.633 1.303 Vibration 27 0.732 1.561 1.136 Vibration 28 0.743 1.532 1.076 Vibration 29 0.756 1.496 1.008 Vibration 30 0.773 1.451 0.931 Vibration 31 0.783 1.426 0.891 Vibration 32 0.788 1.414 0.872 Vibration 33 0.800 1.382 0.825 Vibration 34 0.815 1.345 0.774 Vibration 35 0.823 1.325 0.748 Vibration 36 0.854 1.254 0.663 Vibration 37 0.884 1.186 0.590 Vibration 38 0.910 1.129 0.534 Vibration 39 0.924 1.101 0.508 Vibration 40 0.962 1.025 0.444 Q Log10(Q) Ln(Q) Total Bot 0.190280-174 -174.720607 -402.309065 Total V=0 0.283553D+27 26.452635 60.909443 Vib (Bot) 0.877230-190 -190.056887 -437.622154 Vib (Bot) 1 0.864200D+01 0.936614 2.156634 Vib (Bot) 2 0.730188D+01 0.863435 1.988132 Vib (Bot) 3 0.623174D+01 0.794610 1.829656 Vib (Bot) 4 0.481800D+01 0.682867 1.572359 Vib (Bot) 5 0.467077D+01 0.669388 1.541323 Vib (Bot) 6 0.345470D+01 0.538411 1.239737 Vib (Bot) 7 0.311109D+01 0.492913 1.134973 Vib (Bot) 8 0.286907D+01 0.457741 1.053987 Vib (Bot) 9 0.253251D+01 0.403551 0.929210 Vib (Bot) 10 0.217426D+01 0.337310 0.776686 Vib (Bot) 11 0.203977D+01 0.309582 0.712838 Vib (Bot) 12 0.190136D+01 0.279064 0.642569 Vib (Bot) 13 0.168115D+01 0.225605 0.519475 Vib (Bot) 14 0.131985D+01 0.120525 0.277520 Vib (Bot) 15 0.122007D+01 0.086385 0.198909 Vib (Bot) 16 0.107084D+01 0.029726 0.068447 Vib (Bot) 17 0.985717D+00 -0.006248 -0.014386 Vib (Bot) 18 0.932427D+00 -0.030385 -0.069964 Vib (Bot) 19 0.887137D+00 -0.052010 -0.119756 Vib (Bot) 20 0.816881D+00 -0.087841 -0.202261 Vib (Bot) 21 0.743867D+00 -0.128505 -0.295893 Vib (Bot) 22 0.735385D+00 -0.133485 -0.307361 Vib (Bot) 23 0.701072D+00 -0.154237 -0.355144 Vib (Bot) 24 0.667627D+00 -0.175466 -0.404025 Vib (Bot) 25 0.605377D+00 -0.217974 -0.501904 Vib (Bot) 26 0.584471D+00 -0.233237 -0.537049 Vib (Bot) 27 0.514761D+00 -0.288394 -0.664052 Vib (Bot) 28 0.490396D+00 -0.309453 -0.712541 Vib (Bot) 29 0.463267D+00 -0.334169 -0.769453 Vib (Bot) 30 0.433110D+00 -0.363402 -0.836763 Vib (Bot) 31 0.417593D+00 -0.379247 -0.873248 Vib (Bot) 32 0.410537D+00 -0.386648 -0.890290 Vib (Bot) 33 0.392183D+00 -0.406512 -0.936028 Vib (Bot) 34 0.372830D+00 -0.428489 -0.986632 Vib (Bot) 35 0.363046D+00 -0.440038 -1.013224 Vib (Bot) 36 0.330525D+00 -0.480795 -1.107072 Vib (Bot) 37 0.302800D+00 -0.518845 -1.194684 Vib (Bot) 38 0.281556D+00 -0.550435 -1.267423 Vib (Bot) 39 0.271586D+00 -0.566093 -1.303476 Vib (Bot) 40 0.246709D+00 -0.607815 -1.399545 Vib (V=0) 0.130724D+12 11.116355 25.596353 Vib (V=0) 1 0.915645D+01 0.961727 2.214458 Vib (V=0) 2 0.781898D+01 0.893150 2.056554 Vib (V=0) 3 0.675177D+01 0.829418 1.909805 Vib (V=0) 4 0.534388D+01 0.727856 1.675951 Vib (V=0) 5 0.519745D+01 0.715790 1.648168 Vib (V=0) 6 0.399070D+01 0.601049 1.383967 Vib (V=0) 7 0.365101D+01 0.562413 1.295004 Vib (V=0) 8 0.341231D+01 0.533048 1.227389 Vib (V=0) 9 0.308139D+01 0.488747 1.125382 Vib (V=0) 10 0.273101D+01 0.436323 1.004670 Vib (V=0) 11 0.260016D+01 0.415000 0.955573 Vib (V=0) 12 0.246600D+01 0.391993 0.902598 Vib (V=0) 13 0.225392D+01 0.352939 0.812673 Vib (V=0) 14 0.191139D+01 0.281348 0.647829 Vib (V=0) 15 0.181855D+01 0.259725 0.598039 Vib (V=0) 16 0.168182D+01 0.225780 0.519879 Vib (V=0) 17 0.160528D+01 0.205550 0.473296 Vib (V=0) 18 0.155803D+01 0.192575 0.443420 Vib (V=0) 19 0.151834D+01 0.181368 0.417616 Vib (V=0) 20 0.145776D+01 0.163685 0.376898 Vib (V=0) 21 0.139629D+01 0.144976 0.333820 Vib (V=0) 22 0.138926D+01 0.142785 0.328774 Vib (V=0) 23 0.136111D+01 0.133892 0.308297 Vib (V=0) 24 0.133410D+01 0.125189 0.288258 Vib (V=0) 25 0.128516D+01 0.108958 0.250886 Vib (V=0) 26 0.126916D+01 0.103516 0.238355 Vib (V=0) 27 0.121762D+01 0.085512 0.196899 Vib (V=0) 28 0.120035D+01 0.079308 0.182612 Vib (V=0) 29 0.118163D+01 0.072481 0.166893 Vib (V=0) 30 0.116150D+01 0.065020 0.149714 Vib (V=0) 31 0.115145D+01 0.061244 0.141020 Vib (V=0) 32 0.114695D+01 0.059543 0.137104 Vib (V=0) 33 0.113546D+01 0.055171 0.127036 Vib (V=0) 34 0.112370D+01 0.050651 0.116627 Vib (V=0) 35 0.111790D+01 0.048404 0.111454 Vib (V=0) 36 0.109937D+01 0.041145 0.094739 Vib (V=0) 37 0.108454D+01 0.035246 0.081156 Vib (V=0) 38 0.107382D+01 0.030933 0.071226 Vib (V=0) 39 0.106900D+01 0.028977 0.066722 Vib (V=0) 40 0.105755D+01 0.024302 0.055958 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.216828D+09 8.336115 19.194614 Rotational 0.100038D+08 7.000165 16.118475 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010149 0.000002293 0.000010892 2 6 0.000004285 -0.000001927 -0.000009449 3 6 -0.000004207 0.000001715 0.000002185 4 6 0.000006542 -0.000002531 0.000005758 5 6 -0.000005436 -0.000002790 -0.000002255 6 6 -0.000009653 -0.000008241 0.000000208 7 8 0.000015725 0.000016082 0.000001838 8 6 -0.000007204 -0.000008838 -0.000004704 9 6 0.000000604 -0.000001664 0.000002466 10 6 0.000000732 0.000005439 -0.000004178 11 1 -0.000002753 0.000001391 -0.000000405 12 1 0.000001401 0.000001542 -0.000000258 13 1 0.000000077 -0.000002670 -0.000000624 14 1 0.000000652 0.000000032 -0.000002077 15 1 0.000001957 0.000001882 -0.000001882 16 6 -0.000004362 0.000005187 0.000000945 17 6 0.000000878 0.000001015 0.000000169 18 1 0.000000850 0.000000239 0.000001792 19 1 -0.000000235 0.000001949 -0.000000920 20 1 0.000002118 0.000001688 -0.000000019 21 1 0.000000890 0.000002587 0.000000098 22 1 0.000000282 0.000003010 0.000003816 23 1 0.000003859 0.000003767 0.000003410 24 1 0.000000685 0.000001571 0.000000979 25 1 0.000003222 0.000000574 -0.000000580 26 6 -0.000004830 0.000004620 -0.000010662 27 8 -0.000003586 -0.000006589 0.000005119 28 8 0.000002646 -0.000000635 0.000008040 29 6 -0.000002860 -0.000007712 -0.000000596 30 6 -0.000001153 -0.000001700 0.000000144 31 1 -0.000001897 -0.000003240 0.000001696 32 1 -0.000000631 -0.000004741 -0.000000588 33 1 0.000000578 -0.000003181 0.000001958 34 1 0.000001095 -0.000001819 0.000000101 35 1 -0.000000842 0.000000697 0.000002969 36 1 0.000000495 -0.000002400 -0.000000976 37 1 -0.000000581 -0.000001636 0.000002285 38 1 -0.000001421 0.000002715 -0.000002814 39 7 0.000000217 -0.000001921 0.000010391 40 1 -0.000002436 0.000001059 -0.000005154 41 1 0.000001559 -0.000004020 -0.000002238 42 1 0.000000610 0.000000513 -0.000003040 43 7 -0.000008617 0.000000757 -0.000001615 44 1 0.000000226 0.000002106 -0.000001073 45 6 -0.000000540 -0.000001825 -0.000005984 46 8 -0.000002457 0.000000460 -0.000000443 47 6 0.000004049 0.000003408 -0.000004277 48 1 -0.000001016 0.000000358 -0.000001874 49 1 0.000000684 -0.000000853 0.000002559 50 1 -0.000000348 0.000002275 -0.000001133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016082 RMS 0.000004014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009367 RMS 0.000002079 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 --- 0.00034 0.00134 0.00171 0.00231 0.00236 Eigenvalues --- 0.00281 0.00290 0.00291 0.00334 0.00417 Eigenvalues --- 0.00467 0.00489 0.00589 0.00802 0.01117 Eigenvalues --- 0.01288 0.01663 0.01920 0.01985 0.02247 Eigenvalues --- 0.03024 0.03150 0.03274 0.03461 0.03650 Eigenvalues --- 0.03992 0.04060 0.04131 0.04393 0.04537 Eigenvalues --- 0.04538 0.04585 0.04675 0.04680 0.04783 Eigenvalues --- 0.04818 0.04853 0.04854 0.04932 0.05043 Eigenvalues --- 0.05219 0.05520 0.05637 0.05953 0.05997 Eigenvalues --- 0.06155 0.06251 0.06600 0.06640 0.07095 Eigenvalues --- 0.07290 0.07318 0.07515 0.07808 0.09086 Eigenvalues --- 0.09697 0.11050 0.11228 0.11297 0.12160 Eigenvalues --- 0.12181 0.12407 0.12561 0.12611 0.12655 Eigenvalues --- 0.12934 0.13423 0.13605 0.13770 0.13812 Eigenvalues --- 0.14268 0.14505 0.15469 0.16205 0.16287 Eigenvalues --- 0.16526 0.16954 0.17198 0.18271 0.18674 Eigenvalues --- 0.19369 0.19463 0.20280 0.20898 0.21206 Eigenvalues --- 0.22083 0.22548 0.22855 0.23070 0.23356 Eigenvalues --- 0.23487 0.24035 0.24323 0.24591 0.25159 Eigenvalues --- 0.26973 0.27329 0.27995 0.28134 0.29096 Eigenvalues --- 0.29631 0.29922 0.30170 0.30892 0.31340 Eigenvalues --- 0.31558 0.32539 0.32732 0.32916 0.33061 Eigenvalues --- 0.33267 0.33578 0.33590 0.33603 0.33711 Eigenvalues --- 0.33796 0.33872 0.33909 0.34025 0.34045 Eigenvalues --- 0.34138 0.34186 0.34442 0.34497 0.34733 Eigenvalues --- 0.34782 0.34857 0.34911 0.34974 0.35344 Eigenvalues --- 0.36001 0.36070 0.36443 0.36866 0.39372 Eigenvalues --- 0.43565 0.43941 0.44282 0.45568 0.45687 Eigenvalues --- 0.46645 0.57275 0.81250 0.85723 Angle between quadratic step and forces= 69.52 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00064416 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92585 0.00000 0.00000 -0.00003 -0.00003 2.92582 R2 2.91683 0.00000 0.00000 -0.00001 -0.00001 2.91682 R3 2.06851 0.00000 0.00000 0.00000 0.00000 2.06852 R4 2.74286 0.00001 0.00000 0.00005 0.00005 2.74291 R5 2.91586 0.00000 0.00000 -0.00001 -0.00001 2.91584 R6 2.08285 0.00000 0.00000 0.00002 0.00002 2.08287 R7 2.76299 0.00000 0.00000 0.00002 0.00002 2.76302 R8 2.85821 0.00000 0.00000 -0.00001 -0.00001 2.85820 R9 2.07992 0.00000 0.00000 0.00000 0.00000 2.07993 R10 2.07170 0.00000 0.00000 0.00001 0.00001 2.07170 R11 2.53664 0.00000 0.00000 0.00000 0.00000 2.53664 R12 2.82497 -0.00001 0.00000 -0.00003 -0.00003 2.82495 R13 2.85482 0.00000 0.00000 0.00000 0.00000 2.85482 R14 2.05383 0.00000 0.00000 0.00001 0.00001 2.05384 R15 2.68454 0.00000 0.00000 0.00000 0.00000 2.68454 R16 2.08324 0.00000 0.00000 0.00000 0.00000 2.08324 R17 2.73520 0.00000 0.00000 0.00001 0.00001 2.73521 R18 2.92215 0.00000 0.00000 0.00000 0.00000 2.92215 R19 2.90197 0.00000 0.00000 0.00000 0.00000 2.90197 R20 2.07838 0.00000 0.00000 0.00001 0.00001 2.07840 R21 2.89959 0.00000 0.00000 -0.00001 -0.00001 2.89958 R22 2.06722 0.00000 0.00000 -0.00001 -0.00001 2.06722 R23 2.07655 0.00000 0.00000 0.00001 0.00001 2.07655 R24 2.07104 0.00000 0.00000 0.00000 0.00000 2.07104 R25 2.07055 0.00000 0.00000 0.00000 0.00000 2.07055 R26 2.07065 0.00000 0.00000 0.00001 0.00001 2.07065 R27 2.89597 0.00000 0.00000 0.00001 0.00001 2.89597 R28 2.07538 0.00000 0.00000 0.00000 0.00000 2.07538 R29 2.07244 0.00000 0.00000 0.00001 0.00001 2.07245 R30 2.07306 0.00000 0.00000 0.00001 0.00001 2.07306 R31 2.07004 0.00000 0.00000 0.00000 0.00000 2.07004 R32 2.07047 0.00000 0.00000 0.00000 0.00000 2.07047 R33 2.29800 -0.00001 0.00000 -0.00001 -0.00001 2.29799 R34 2.55825 0.00001 0.00000 0.00002 0.00002 2.55827 R35 2.73177 0.00000 0.00000 -0.00001 -0.00001 2.73176 R36 2.86675 0.00000 0.00000 0.00000 0.00000 2.86675 R37 2.06894 0.00000 0.00000 0.00000 0.00000 2.06894 R38 2.06868 0.00000 0.00000 0.00002 0.00002 2.06870 R39 2.06897 0.00000 0.00000 0.00000 0.00000 2.06897 R40 2.06877 0.00000 0.00000 0.00001 0.00001 2.06878 R41 2.07006 0.00000 0.00000 0.00000 0.00000 2.07006 R42 1.92673 0.00000 0.00000 0.00000 0.00000 1.92673 R43 1.92525 0.00000 0.00000 -0.00001 -0.00001 1.92525 R44 1.91059 0.00000 0.00000 0.00000 0.00000 1.91059 R45 2.58387 0.00000 0.00000 -0.00001 -0.00001 2.58385 R46 2.32266 0.00000 0.00000 0.00000 0.00000 2.32267 R47 2.87154 0.00000 0.00000 -0.00001 -0.00001 2.87153 R48 2.06429 0.00000 0.00000 0.00000 0.00000 2.06429 R49 2.07110 0.00000 0.00000 0.00001 0.00001 2.07111 R50 2.06888 0.00000 0.00000 0.00000 0.00000 2.06888 A1 1.91584 0.00000 0.00000 -0.00001 -0.00001 1.91582 A2 1.87940 0.00000 0.00000 0.00005 0.00005 1.87945 A3 1.98021 0.00000 0.00000 -0.00003 -0.00003 1.98018 A4 1.90855 0.00000 0.00000 0.00000 0.00000 1.90856 A5 1.93698 0.00000 0.00000 -0.00003 -0.00003 1.93695 A6 1.83957 0.00000 0.00000 0.00003 0.00003 1.83960 A7 1.90046 0.00000 0.00000 0.00006 0.00006 1.90051 A8 1.88572 0.00000 0.00000 -0.00005 -0.00005 1.88567 A9 1.92628 0.00000 0.00000 0.00002 0.00002 1.92629 A10 1.87618 0.00000 0.00000 -0.00001 -0.00001 1.87617 A11 2.00660 0.00000 0.00000 -0.00006 -0.00006 2.00654 A12 1.86426 0.00000 0.00000 0.00005 0.00005 1.86430 A13 1.95216 0.00000 0.00000 0.00000 0.00000 1.95216 A14 1.90783 0.00000 0.00000 0.00000 0.00000 1.90783 A15 1.91507 0.00000 0.00000 -0.00001 -0.00001 1.91506 A16 1.92305 0.00000 0.00000 -0.00001 -0.00001 1.92304 A17 1.91860 0.00000 0.00000 0.00002 0.00002 1.91862 A18 1.84404 0.00000 0.00000 0.00000 0.00000 1.84404 A19 2.12943 0.00000 0.00000 -0.00002 -0.00002 2.12940 A20 2.10487 0.00000 0.00000 0.00002 0.00002 2.10489 A21 2.04888 0.00000 0.00000 0.00000 0.00000 2.04888 A22 2.17588 0.00000 0.00000 0.00003 0.00003 2.17591 A23 2.07728 0.00000 0.00000 0.00000 0.00000 2.07728 A24 2.03002 0.00000 0.00000 -0.00003 -0.00003 2.02999 A25 1.94266 0.00000 0.00000 0.00000 0.00000 1.94266 A26 1.99474 0.00001 0.00000 0.00010 0.00010 1.99484 A27 1.88266 0.00000 0.00000 0.00000 0.00000 1.88266 A28 1.96125 -0.00001 0.00000 -0.00010 -0.00010 1.96114 A29 1.87621 0.00000 0.00000 -0.00001 -0.00001 1.87621 A30 1.79479 0.00000 0.00000 0.00001 0.00001 1.79480 A31 2.05657 -0.00001 0.00000 -0.00004 -0.00004 2.05653 A32 1.90210 0.00001 0.00000 0.00011 0.00011 1.90221 A33 1.86242 -0.00001 0.00000 -0.00014 -0.00014 1.86228 A34 1.90518 0.00000 0.00000 -0.00003 -0.00003 1.90515 A35 1.98785 0.00000 0.00000 0.00003 0.00003 1.98788 A36 1.90676 0.00000 0.00000 0.00005 0.00005 1.90682 A37 1.89790 0.00000 0.00000 -0.00004 -0.00004 1.89786 A38 1.99981 0.00000 0.00000 0.00004 0.00004 1.99985 A39 1.87100 0.00000 0.00000 0.00004 0.00004 1.87104 A40 1.90600 0.00000 0.00000 -0.00002 -0.00002 1.90598 A41 1.90343 0.00000 0.00000 -0.00001 -0.00001 1.90342 A42 1.92241 0.00000 0.00000 -0.00004 -0.00004 1.92238 A43 1.85503 0.00000 0.00000 -0.00001 -0.00001 1.85502 A44 1.93070 0.00000 0.00000 -0.00002 -0.00002 1.93068 A45 1.95939 0.00000 0.00000 0.00001 0.00001 1.95941 A46 1.93300 0.00000 0.00000 0.00005 0.00005 1.93305 A47 1.87713 0.00000 0.00000 0.00003 0.00003 1.87716 A48 1.87052 0.00000 0.00000 -0.00005 -0.00005 1.87048 A49 1.88985 0.00000 0.00000 -0.00002 -0.00002 1.88983 A50 2.00767 0.00000 0.00000 -0.00001 -0.00001 2.00766 A51 1.87872 0.00000 0.00000 0.00001 0.00001 1.87874 A52 1.88825 0.00000 0.00000 -0.00004 -0.00004 1.88820 A53 1.91978 0.00000 0.00000 0.00000 0.00000 1.91978 A54 1.90702 0.00000 0.00000 0.00003 0.00003 1.90705 A55 1.85619 0.00000 0.00000 0.00000 0.00000 1.85619 A56 1.94565 0.00000 0.00000 0.00000 0.00000 1.94565 A57 1.95572 0.00000 0.00000 -0.00001 -0.00001 1.95571 A58 1.92708 0.00000 0.00000 0.00001 0.00001 1.92709 A59 1.88100 0.00000 0.00000 0.00000 0.00000 1.88100 A60 1.87579 0.00000 0.00000 0.00000 0.00000 1.87580 A61 1.87519 0.00000 0.00000 -0.00001 -0.00001 1.87518 A62 2.18719 0.00000 0.00000 0.00001 0.00001 2.18720 A63 1.94764 0.00000 0.00000 0.00000 0.00000 1.94765 A64 2.14834 0.00000 0.00000 -0.00001 -0.00001 2.14832 A65 2.02067 0.00000 0.00000 0.00000 0.00000 2.02067 A66 1.87691 0.00000 0.00000 0.00000 0.00000 1.87691 A67 1.89704 0.00000 0.00000 0.00002 0.00002 1.89706 A68 1.89762 0.00000 0.00000 -0.00001 -0.00001 1.89761 A69 1.95721 0.00000 0.00000 0.00001 0.00001 1.95722 A70 1.95812 0.00000 0.00000 -0.00002 -0.00002 1.95810 A71 1.87558 0.00000 0.00000 0.00000 0.00000 1.87557 A72 1.93704 0.00000 0.00000 0.00001 0.00001 1.93705 A73 1.93699 0.00000 0.00000 -0.00001 -0.00001 1.93698 A74 1.91634 0.00000 0.00000 0.00000 0.00000 1.91634 A75 1.89137 0.00000 0.00000 0.00000 0.00000 1.89137 A76 1.89017 0.00000 0.00000 0.00000 0.00000 1.89018 A77 1.89063 0.00000 0.00000 0.00000 0.00000 1.89063 A78 1.92290 0.00000 0.00000 -0.00002 -0.00002 1.92288 A79 1.91754 0.00000 0.00000 0.00001 0.00001 1.91756 A80 1.87725 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File lengths (MBytes): RWF= 855 Int= 0 D2E= 0 Chk= 14 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 21 08:56:42 2013.