Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/134864/Gau-1891054.inp" -scrdir="/scratch/webmo-1704971/134864/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1891055. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 7-May-2024 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- C15H27O2N2(+1) -------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 H 7 B7 6 A6 5 D5 0 H 7 B8 6 A7 5 D6 0 H 7 B9 6 A8 5 D7 0 H 6 B10 5 A9 4 D8 0 H 6 B11 5 A10 4 D9 0 H 5 B12 4 A11 3 D10 0 N 5 B13 4 A12 3 D11 0 C 14 B14 5 A13 4 D12 0 C 15 B15 14 A14 5 D13 0 C 16 B16 15 A15 14 D14 0 C 17 B17 16 A16 15 D15 0 H 18 B18 17 A17 16 D16 0 H 18 B19 17 A18 16 D17 0 H 17 B20 16 A19 15 D18 0 H 17 B21 16 A20 15 D19 0 H 16 B22 15 A21 14 D20 0 H 16 B23 15 A22 14 D21 0 O 15 B24 14 A23 5 D22 0 H 4 B25 3 A24 2 D23 0 H 4 B26 3 A25 2 D24 0 H 3 B27 2 A26 1 D25 0 N 3 B28 2 A27 1 D26 0 C 29 B29 3 A28 2 D27 0 C 30 B30 29 A29 3 D28 0 C 31 B31 30 A30 29 D29 0 C 32 B32 31 A31 30 D30 0 H 33 B33 32 A32 31 D31 0 H 33 B34 32 A33 31 D32 0 H 32 B35 31 A34 30 D33 0 H 32 B36 31 A35 30 D34 0 H 31 B37 30 A36 29 D35 0 H 31 B38 30 A37 29 D36 0 O 30 B39 29 A38 3 D37 0 H 2 B40 1 A39 3 D38 0 H 2 B41 1 A40 3 D39 0 H 1 B42 2 A41 3 D40 0 H 1 B43 2 A42 3 D41 0 H 1 B44 2 A43 3 D42 0 H 1 B45 2 A44 3 D43 0 Variables: B1 1.53519 B2 1.54336 B3 1.54498 B4 1.54541 B5 1.5455 B6 1.53625 B7 1.11482 B8 1.11282 B9 1.1143 B10 1.11691 B11 1.11583 B12 1.11522 B13 1.46601 B14 1.38252 B15 1.51643 B16 1.53657 B17 1.53989 B18 1.1151 B19 1.11409 B20 1.11597 B21 1.11576 B22 1.11548 B23 1.1153 B24 1.20666 B25 1.11371 B26 1.11301 B27 1.11642 B28 1.45616 B29 1.383 B30 1.51612 B31 1.53699 B32 1.53857 B33 1.11109 B34 1.11418 B35 1.1159 B36 1.11704 B37 1.11526 B38 1.11502 B39 1.20695 B40 1.11528 B41 1.11643 B42 1.11467 B43 1.11402 B44 1.11431 B45 5.25131 A1 112.67388 A2 110.76949 A3 115.03622 A4 112.29236 A5 114.55178 A6 110.67575 A7 112.53008 A8 111.28228 A9 108.54932 A10 109.71306 A11 107.48785 A12 112.99133 A13 121.23979 A14 109.62411 A15 102.55393 A16 104.34651 A17 110.08171 A18 112.33008 A19 112.86358 A20 109.08048 A21 107.99215 A22 112.15039 A23 126.88718 A24 110.45953 A25 106.42222 A26 106.28563 A27 110.90532 A28 121.27356 A29 109.04672 A30 101.63359 A31 104.32536 A32 110.79026 A33 112.20302 A34 113.0587 A35 108.91259 A36 108.34416 A37 112.56896 A38 126.69383 A39 109.39843 A40 108.38191 A41 110.9765 A42 111.58202 A43 111.12082 A44 71.66671 D1 -178.43719 D2 170.9003 D3 -152.70017 D4 180. D5 175.03291 D6 -65.68169 D7 55.62284 D8 -60.45468 D9 56.22816 D10 -36.60823 D11 84.26298 D12 -121.3117 D13 -171.96677 D14 -16.58977 D15 26.45234 D16 88.90451 D17 -149.06436 D18 149.23926 D19 -91.16686 D20 100.20645 D21 -138.54516 D22 5.775 D23 -63.11662 D24 50.62163 D25 -63.08742 D26 56.01507 D27 -112.07049 D28 -178.04353 D29 -22.25613 D30 29.83467 D31 88.93177 D32 -148.87938 D33 152.77304 D34 -86.72257 D35 94.23294 D36 -143.92347 D37 2.45556 D38 122.80776 D39 -121.42511 D40 177.5665 D41 -62.83302 D42 57.76028 D43 5.67086 Add virtual bond connecting atoms H46 and O25 Dist= 3.51D+00. Add virtual bond connecting atoms H46 and O40 Dist= 3.54D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5352 estimate D2E/DX2 ! ! R2 R(1,43) 1.1147 estimate D2E/DX2 ! ! R3 R(1,44) 1.114 estimate D2E/DX2 ! ! R4 R(1,45) 1.1143 estimate D2E/DX2 ! ! R5 R(2,3) 1.5434 estimate D2E/DX2 ! ! R6 R(2,41) 1.1153 estimate D2E/DX2 ! ! R7 R(2,42) 1.1164 estimate D2E/DX2 ! ! R8 R(3,4) 1.545 estimate D2E/DX2 ! ! R9 R(3,28) 1.1164 estimate D2E/DX2 ! ! R10 R(3,29) 1.4562 estimate D2E/DX2 ! ! R11 R(4,5) 1.5454 estimate D2E/DX2 ! ! R12 R(4,26) 1.1137 estimate D2E/DX2 ! ! R13 R(4,27) 1.113 estimate D2E/DX2 ! ! R14 R(5,6) 1.5455 estimate D2E/DX2 ! ! R15 R(5,13) 1.1152 estimate D2E/DX2 ! ! R16 R(5,14) 1.466 estimate D2E/DX2 ! ! R17 R(6,7) 1.5363 estimate D2E/DX2 ! ! R18 R(6,11) 1.1169 estimate D2E/DX2 ! ! R19 R(6,12) 1.1158 estimate D2E/DX2 ! ! R20 R(7,8) 1.1148 estimate D2E/DX2 ! ! R21 R(7,9) 1.1128 estimate D2E/DX2 ! ! R22 R(7,10) 1.1143 estimate D2E/DX2 ! ! R23 R(14,15) 1.3825 estimate D2E/DX2 ! ! R24 R(14,18) 1.4556 estimate D2E/DX2 ! ! R25 R(15,16) 1.5164 estimate D2E/DX2 ! ! R26 R(15,25) 1.2067 estimate D2E/DX2 ! ! R27 R(16,17) 1.5366 estimate D2E/DX2 ! ! R28 R(16,23) 1.1155 estimate D2E/DX2 ! ! R29 R(16,24) 1.1153 estimate D2E/DX2 ! ! R30 R(17,18) 1.5399 estimate D2E/DX2 ! ! R31 R(17,21) 1.116 estimate D2E/DX2 ! ! R32 R(17,22) 1.1158 estimate D2E/DX2 ! ! R33 R(18,19) 1.1151 estimate D2E/DX2 ! ! R34 R(18,20) 1.1141 estimate D2E/DX2 ! ! R35 R(25,46) 1.859 estimate D2E/DX2 ! ! R36 R(29,30) 1.383 estimate D2E/DX2 ! ! R37 R(29,33) 1.4515 estimate D2E/DX2 ! ! R38 R(30,31) 1.5161 estimate D2E/DX2 ! ! R39 R(30,40) 1.207 estimate D2E/DX2 ! ! R40 R(31,32) 1.537 estimate D2E/DX2 ! ! R41 R(31,38) 1.1153 estimate D2E/DX2 ! ! R42 R(31,39) 1.115 estimate D2E/DX2 ! ! R43 R(32,33) 1.5386 estimate D2E/DX2 ! ! R44 R(32,36) 1.1159 estimate D2E/DX2 ! ! R45 R(32,37) 1.117 estimate D2E/DX2 ! ! R46 R(33,34) 1.1111 estimate D2E/DX2 ! ! R47 R(33,35) 1.1142 estimate D2E/DX2 ! ! R48 R(40,46) 1.8749 estimate D2E/DX2 ! ! A1 A(2,1,43) 110.9765 estimate D2E/DX2 ! ! A2 A(2,1,44) 111.582 estimate D2E/DX2 ! ! A3 A(2,1,45) 111.1208 estimate D2E/DX2 ! ! A4 A(43,1,44) 107.2895 estimate D2E/DX2 ! ! A5 A(43,1,45) 107.6952 estimate D2E/DX2 ! ! A6 A(44,1,45) 107.9944 estimate D2E/DX2 ! ! A7 A(1,2,3) 112.6739 estimate D2E/DX2 ! ! A8 A(1,2,41) 109.3984 estimate D2E/DX2 ! ! A9 A(1,2,42) 108.3819 estimate D2E/DX2 ! ! A10 A(3,2,41) 110.0922 estimate D2E/DX2 ! ! A11 A(3,2,42) 109.5712 estimate D2E/DX2 ! ! A12 A(41,2,42) 106.5216 estimate D2E/DX2 ! ! A13 A(2,3,4) 110.7695 estimate D2E/DX2 ! ! A14 A(2,3,28) 106.2856 estimate D2E/DX2 ! ! A15 A(2,3,29) 110.9053 estimate D2E/DX2 ! ! A16 A(4,3,28) 106.5478 estimate D2E/DX2 ! ! A17 A(4,3,29) 112.4131 estimate D2E/DX2 ! ! A18 A(28,3,29) 109.6372 estimate D2E/DX2 ! ! A19 A(3,4,5) 115.0362 estimate D2E/DX2 ! ! A20 A(3,4,26) 110.4595 estimate D2E/DX2 ! ! A21 A(3,4,27) 106.4222 estimate D2E/DX2 ! ! A22 A(5,4,26) 110.5384 estimate D2E/DX2 ! ! A23 A(5,4,27) 108.5754 estimate D2E/DX2 ! ! A24 A(26,4,27) 105.2456 estimate D2E/DX2 ! ! A25 A(4,5,6) 112.2924 estimate D2E/DX2 ! ! A26 A(4,5,13) 107.4879 estimate D2E/DX2 ! ! A27 A(4,5,14) 112.9913 estimate D2E/DX2 ! ! A28 A(6,5,13) 105.9109 estimate D2E/DX2 ! ! A29 A(6,5,14) 108.4331 estimate D2E/DX2 ! ! A30 A(13,5,14) 109.4598 estimate D2E/DX2 ! ! A31 A(5,6,7) 114.5518 estimate D2E/DX2 ! ! A32 A(5,6,11) 108.5493 estimate D2E/DX2 ! ! A33 A(5,6,12) 109.7131 estimate D2E/DX2 ! ! A34 A(7,6,11) 107.0402 estimate D2E/DX2 ! ! A35 A(7,6,12) 109.6234 estimate D2E/DX2 ! ! A36 A(11,6,12) 107.0657 estimate D2E/DX2 ! ! A37 A(6,7,8) 110.6757 estimate D2E/DX2 ! ! A38 A(6,7,9) 112.5301 estimate D2E/DX2 ! ! A39 A(6,7,10) 111.2823 estimate D2E/DX2 ! ! A40 A(8,7,9) 106.7046 estimate D2E/DX2 ! ! A41 A(8,7,10) 107.4542 estimate D2E/DX2 ! ! A42 A(9,7,10) 107.9463 estimate D2E/DX2 ! ! A43 A(5,14,15) 121.2398 estimate D2E/DX2 ! ! A44 A(5,14,18) 126.4362 estimate D2E/DX2 ! ! A45 A(15,14,18) 111.6463 estimate D2E/DX2 ! ! A46 A(14,15,16) 109.6241 estimate D2E/DX2 ! ! A47 A(14,15,25) 126.8872 estimate D2E/DX2 ! ! A48 A(16,15,25) 123.4485 estimate D2E/DX2 ! ! A49 A(15,16,17) 102.5539 estimate D2E/DX2 ! ! A50 A(15,16,23) 107.9921 estimate D2E/DX2 ! ! A51 A(15,16,24) 112.1504 estimate D2E/DX2 ! ! A52 A(17,16,23) 110.5719 estimate D2E/DX2 ! ! A53 A(17,16,24) 113.3612 estimate D2E/DX2 ! ! A54 A(23,16,24) 109.9077 estimate D2E/DX2 ! ! A55 A(16,17,18) 104.3465 estimate D2E/DX2 ! ! A56 A(16,17,21) 112.8636 estimate D2E/DX2 ! ! A57 A(16,17,22) 109.0805 estimate D2E/DX2 ! ! A58 A(18,17,21) 112.7764 estimate D2E/DX2 ! ! A59 A(18,17,22) 110.0878 estimate D2E/DX2 ! ! A60 A(21,17,22) 107.6401 estimate D2E/DX2 ! ! A61 A(14,18,17) 103.8025 estimate D2E/DX2 ! ! A62 A(14,18,19) 108.747 estimate D2E/DX2 ! ! A63 A(14,18,20) 112.4408 estimate D2E/DX2 ! ! A64 A(17,18,19) 110.0817 estimate D2E/DX2 ! ! A65 A(17,18,20) 112.3301 estimate D2E/DX2 ! ! A66 A(19,18,20) 109.2884 estimate D2E/DX2 ! ! A67 A(15,25,46) 136.4443 estimate D2E/DX2 ! ! A68 A(3,29,30) 121.2736 estimate D2E/DX2 ! ! A69 A(3,29,33) 126.5271 estimate D2E/DX2 ! ! A70 A(30,29,33) 112.1042 estimate D2E/DX2 ! ! A71 A(29,30,31) 109.0467 estimate D2E/DX2 ! ! A72 A(29,30,40) 126.6938 estimate D2E/DX2 ! ! A73 A(31,30,40) 124.2575 estimate D2E/DX2 ! ! A74 A(30,31,32) 101.6336 estimate D2E/DX2 ! ! A75 A(30,31,38) 108.3442 estimate D2E/DX2 ! ! A76 A(30,31,39) 112.569 estimate D2E/DX2 ! ! A77 A(32,31,38) 110.5607 estimate D2E/DX2 ! ! A78 A(32,31,39) 113.4176 estimate D2E/DX2 ! ! A79 A(38,31,39) 109.9774 estimate D2E/DX2 ! ! A80 A(31,32,33) 104.3254 estimate D2E/DX2 ! ! A81 A(31,32,36) 113.0587 estimate D2E/DX2 ! ! A82 A(31,32,37) 108.9126 estimate D2E/DX2 ! ! A83 A(33,32,36) 112.8194 estimate D2E/DX2 ! ! A84 A(33,32,37) 109.2449 estimate D2E/DX2 ! ! A85 A(36,32,37) 108.3538 estimate D2E/DX2 ! ! A86 A(29,33,32) 103.5291 estimate D2E/DX2 ! ! A87 A(29,33,34) 108.7155 estimate D2E/DX2 ! ! A88 A(29,33,35) 112.3936 estimate D2E/DX2 ! ! A89 A(32,33,34) 110.7903 estimate D2E/DX2 ! ! A90 A(32,33,35) 112.203 estimate D2E/DX2 ! ! A91 A(34,33,35) 109.0847 estimate D2E/DX2 ! ! A92 A(30,40,46) 98.4879 estimate D2E/DX2 ! ! A93 A(25,46,40) 130.522 estimate D2E/DX2 ! ! D1 D(43,1,2,3) 177.5665 estimate D2E/DX2 ! ! D2 D(43,1,2,41) -59.6257 estimate D2E/DX2 ! ! D3 D(43,1,2,42) 56.1414 estimate D2E/DX2 ! ! D4 D(44,1,2,3) -62.833 estimate D2E/DX2 ! ! D5 D(44,1,2,41) 59.9747 estimate D2E/DX2 ! ! D6 D(44,1,2,42) 175.7419 estimate D2E/DX2 ! ! D7 D(45,1,2,3) 57.7603 estimate D2E/DX2 ! ! D8 D(45,1,2,41) -179.432 estimate D2E/DX2 ! ! D9 D(45,1,2,42) -63.6648 estimate D2E/DX2 ! ! D10 D(1,2,3,4) -178.4372 estimate D2E/DX2 ! ! D11 D(1,2,3,28) -63.0874 estimate D2E/DX2 ! ! D12 D(1,2,3,29) 56.0151 estimate D2E/DX2 ! ! D13 D(41,2,3,4) 59.1443 estimate D2E/DX2 ! ! D14 D(41,2,3,28) 174.494 estimate D2E/DX2 ! ! D15 D(41,2,3,29) -66.4035 estimate D2E/DX2 ! ! D16 D(42,2,3,4) -57.6904 estimate D2E/DX2 ! ! D17 D(42,2,3,28) 57.6593 estimate D2E/DX2 ! ! D18 D(42,2,3,29) 176.7618 estimate D2E/DX2 ! ! D19 D(2,3,4,5) 170.9003 estimate D2E/DX2 ! ! D20 D(2,3,4,26) -63.1166 estimate D2E/DX2 ! ! D21 D(2,3,4,27) 50.6216 estimate D2E/DX2 ! ! D22 D(28,3,4,5) 55.7142 estimate D2E/DX2 ! ! D23 D(28,3,4,26) -178.3027 estimate D2E/DX2 ! ! D24 D(28,3,4,27) -64.5645 estimate D2E/DX2 ! ! D25 D(29,3,4,5) -64.4033 estimate D2E/DX2 ! ! D26 D(29,3,4,26) 61.5798 estimate D2E/DX2 ! ! D27 D(29,3,4,27) 175.318 estimate D2E/DX2 ! ! D28 D(2,3,29,30) -112.0705 estimate D2E/DX2 ! ! D29 D(2,3,29,33) 64.0959 estimate D2E/DX2 ! ! D30 D(4,3,29,30) 123.3079 estimate D2E/DX2 ! ! D31 D(4,3,29,33) -60.5257 estimate D2E/DX2 ! ! D32 D(28,3,29,30) 4.9955 estimate D2E/DX2 ! ! D33 D(28,3,29,33) -178.8381 estimate D2E/DX2 ! ! D34 D(3,4,5,6) -152.7002 estimate D2E/DX2 ! ! D35 D(3,4,5,13) -36.6082 estimate D2E/DX2 ! ! D36 D(3,4,5,14) 84.263 estimate D2E/DX2 ! ! D37 D(26,4,5,6) 81.3574 estimate D2E/DX2 ! ! D38 D(26,4,5,13) -162.5507 estimate D2E/DX2 ! ! D39 D(26,4,5,14) -41.6794 estimate D2E/DX2 ! ! D40 D(27,4,5,6) -33.6126 estimate D2E/DX2 ! ! D41 D(27,4,5,13) 82.4794 estimate D2E/DX2 ! ! D42 D(27,4,5,14) -156.6494 estimate D2E/DX2 ! ! D43 D(4,5,6,7) 180.0 estimate D2E/DX2 ! ! D44 D(4,5,6,11) -60.4547 estimate D2E/DX2 ! ! D45 D(4,5,6,12) 56.2282 estimate D2E/DX2 ! ! D46 D(13,5,6,7) 62.9618 estimate D2E/DX2 ! ! D47 D(13,5,6,11) -177.4928 estimate D2E/DX2 ! ! D48 D(13,5,6,12) -60.81 estimate D2E/DX2 ! ! D49 D(14,5,6,7) -54.4357 estimate D2E/DX2 ! ! D50 D(14,5,6,11) 65.1096 estimate D2E/DX2 ! ! D51 D(14,5,6,12) -178.2075 estimate D2E/DX2 ! ! D52 D(4,5,14,15) -121.3117 estimate D2E/DX2 ! ! D53 D(4,5,14,18) 68.934 estimate D2E/DX2 ! ! D54 D(6,5,14,15) 113.5349 estimate D2E/DX2 ! ! D55 D(6,5,14,18) -56.2194 estimate D2E/DX2 ! ! D56 D(13,5,14,15) -1.5676 estimate D2E/DX2 ! ! D57 D(13,5,14,18) -171.3219 estimate D2E/DX2 ! ! D58 D(5,6,7,8) 175.0329 estimate D2E/DX2 ! ! D59 D(5,6,7,9) -65.6817 estimate D2E/DX2 ! ! D60 D(5,6,7,10) 55.6228 estimate D2E/DX2 ! ! D61 D(11,6,7,8) 54.6474 estimate D2E/DX2 ! ! D62 D(11,6,7,9) 173.9328 estimate D2E/DX2 ! ! D63 D(11,6,7,10) -64.7626 estimate D2E/DX2 ! ! D64 D(12,6,7,8) -61.1474 estimate D2E/DX2 ! ! D65 D(12,6,7,9) 58.138 estimate D2E/DX2 ! ! D66 D(12,6,7,10) 179.4425 estimate D2E/DX2 ! ! D67 D(5,14,15,16) -171.9668 estimate D2E/DX2 ! ! D68 D(5,14,15,25) 5.775 estimate D2E/DX2 ! ! D69 D(18,14,15,16) -0.8231 estimate D2E/DX2 ! ! D70 D(18,14,15,25) 176.9187 estimate D2E/DX2 ! ! D71 D(5,14,18,17) -171.4957 estimate D2E/DX2 ! ! D72 D(5,14,18,19) 71.3263 estimate D2E/DX2 ! ! D73 D(5,14,18,20) -49.8439 estimate D2E/DX2 ! ! D74 D(15,14,18,17) 17.9213 estimate D2E/DX2 ! ! D75 D(15,14,18,19) -99.2568 estimate D2E/DX2 ! ! D76 D(15,14,18,20) 139.5731 estimate D2E/DX2 ! ! D77 D(14,15,16,17) -16.5898 estimate D2E/DX2 ! ! D78 D(14,15,16,23) 100.2064 estimate D2E/DX2 ! ! D79 D(14,15,16,24) -138.5452 estimate D2E/DX2 ! ! D80 D(25,15,16,17) 165.5749 estimate D2E/DX2 ! ! D81 D(25,15,16,23) -77.6289 estimate D2E/DX2 ! ! D82 D(25,15,16,24) 43.6195 estimate D2E/DX2 ! ! D83 D(14,15,25,46) 54.2722 estimate D2E/DX2 ! ! D84 D(16,15,25,46) -128.2773 estimate D2E/DX2 ! ! D85 D(15,16,17,18) 26.4523 estimate D2E/DX2 ! ! D86 D(15,16,17,21) 149.2393 estimate D2E/DX2 ! ! D87 D(15,16,17,22) -91.1669 estimate D2E/DX2 ! ! D88 D(23,16,17,18) -88.4822 estimate D2E/DX2 ! ! D89 D(23,16,17,21) 34.3047 estimate D2E/DX2 ! ! D90 D(23,16,17,22) 153.8986 estimate D2E/DX2 ! ! D91 D(24,16,17,18) 147.5803 estimate D2E/DX2 ! ! D92 D(24,16,17,21) -89.6328 estimate D2E/DX2 ! ! D93 D(24,16,17,22) 29.9611 estimate D2E/DX2 ! ! D94 D(16,17,18,14) -27.3387 estimate D2E/DX2 ! ! D95 D(16,17,18,19) 88.9045 estimate D2E/DX2 ! ! D96 D(16,17,18,20) -149.0644 estimate D2E/DX2 ! ! D97 D(21,17,18,14) -150.1824 estimate D2E/DX2 ! ! D98 D(21,17,18,19) -33.9393 estimate D2E/DX2 ! ! D99 D(21,17,18,20) 88.0919 estimate D2E/DX2 ! ! D100 D(22,17,18,14) 89.5853 estimate D2E/DX2 ! ! D101 D(22,17,18,19) -154.1715 estimate D2E/DX2 ! ! D102 D(22,17,18,20) -32.1404 estimate D2E/DX2 ! ! D103 D(15,25,46,40) 16.9389 estimate D2E/DX2 ! ! D104 D(3,29,30,31) -178.0435 estimate D2E/DX2 ! ! D105 D(3,29,30,40) 2.4556 estimate D2E/DX2 ! ! D106 D(33,29,30,31) 5.2808 estimate D2E/DX2 ! ! D107 D(33,29,30,40) -174.2201 estimate D2E/DX2 ! ! D108 D(3,29,33,32) -162.2603 estimate D2E/DX2 ! ! D109 D(3,29,33,34) 79.9015 estimate D2E/DX2 ! ! D110 D(3,29,33,35) -40.9603 estimate D2E/DX2 ! ! D111 D(30,29,33,32) 14.2036 estimate D2E/DX2 ! ! D112 D(30,29,33,34) -103.6346 estimate D2E/DX2 ! ! D113 D(30,29,33,35) 135.5036 estimate D2E/DX2 ! ! D114 D(29,30,31,32) -22.2561 estimate D2E/DX2 ! ! D115 D(29,30,31,38) 94.2329 estimate D2E/DX2 ! ! D116 D(29,30,31,39) -143.9235 estimate D2E/DX2 ! ! D117 D(40,30,31,32) 157.2597 estimate D2E/DX2 ! ! D118 D(40,30,31,38) -86.2512 estimate D2E/DX2 ! ! D119 D(40,30,31,39) 35.5923 estimate D2E/DX2 ! ! D120 D(29,30,40,46) -93.6241 estimate D2E/DX2 ! ! D121 D(31,30,40,46) 86.9467 estimate D2E/DX2 ! ! D122 D(30,31,32,33) 29.8347 estimate D2E/DX2 ! ! D123 D(30,31,32,36) 152.773 estimate D2E/DX2 ! ! D124 D(30,31,32,37) -86.7226 estimate D2E/DX2 ! ! D125 D(38,31,32,33) -85.0258 estimate D2E/DX2 ! ! D126 D(38,31,32,36) 37.9125 estimate D2E/DX2 ! ! D127 D(38,31,32,37) 158.4169 estimate D2E/DX2 ! ! D128 D(39,31,32,33) 150.9114 estimate D2E/DX2 ! ! D129 D(39,31,32,36) -86.1502 estimate D2E/DX2 ! ! D130 D(39,31,32,37) 34.3541 estimate D2E/DX2 ! ! D131 D(31,32,33,29) -27.4511 estimate D2E/DX2 ! ! D132 D(31,32,33,34) 88.9318 estimate D2E/DX2 ! ! D133 D(31,32,33,35) -148.8794 estimate D2E/DX2 ! ! D134 D(36,32,33,29) -150.5453 estimate D2E/DX2 ! ! D135 D(36,32,33,34) -34.1625 estimate D2E/DX2 ! ! D136 D(36,32,33,35) 88.0264 estimate D2E/DX2 ! ! D137 D(37,32,33,29) 88.8751 estimate D2E/DX2 ! ! D138 D(37,32,33,34) -154.7421 estimate D2E/DX2 ! ! D139 D(37,32,33,35) -32.5532 estimate D2E/DX2 ! ! D140 D(30,40,46,25) 8.2981 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 276 maximum allowed number of steps= 276. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.535193 3 6 0 1.424083 0.000000 2.130137 4 6 0 1.372948 -0.039398 3.673765 5 6 0 2.735376 -0.264067 4.367738 6 6 0 2.585698 -0.947143 5.745987 7 6 0 3.910772 -1.195630 6.482536 8 1 0 3.723498 -1.606450 7.501841 9 1 0 4.560088 -1.930124 5.955962 10 1 0 4.489306 -0.251057 6.603981 11 1 0 1.964519 -0.290714 6.402292 12 1 0 2.034645 -1.910540 5.630726 13 1 0 3.319935 -0.973803 3.736638 14 7 0 3.498964 0.974777 4.544851 15 6 0 4.760533 1.123655 3.999290 16 6 0 5.384917 2.410252 4.503629 17 6 0 4.172428 3.175975 5.055533 18 6 0 3.167852 2.073974 5.439819 19 1 0 3.343267 1.745588 6.490929 20 1 0 2.110673 2.407971 5.330180 21 1 0 4.433185 3.840973 5.912957 22 1 0 3.747316 3.817200 4.247426 23 1 0 6.092154 2.150669 5.326257 24 1 0 5.925348 2.959643 3.697408 25 8 0 5.328630 0.351208 3.266747 26 1 0 0.878739 0.876451 4.070400 27 1 0 0.694290 -0.878892 3.944794 28 1 0 1.899940 -0.955566 1.803260 29 7 0 2.196634 1.127943 1.628824 30 6 0 3.276369 0.940337 0.785229 31 6 0 3.902254 2.286147 0.475890 32 6 0 2.734725 3.243994 0.761784 33 6 0 1.919576 2.534401 1.856864 34 1 0 2.290598 2.811673 2.866807 35 1 0 0.832348 2.768957 1.791099 36 1 0 3.070477 4.264163 1.064715 37 1 0 2.109973 3.338397 -0.159385 38 1 0 4.736182 2.459231 1.195891 39 1 0 4.282584 2.350905 -0.570259 40 8 0 3.672550 -0.110779 0.343725 41 1 0 -0.569979 0.884171 1.905617 42 1 0 -0.552387 -0.904064 1.887258 43 1 0 -1.039856 -0.044192 -0.399034 44 1 0 0.472984 0.921633 -0.409772 45 1 0 0.554511 -0.879196 -0.401526 46 1 0 4.960376 -0.492563 1.651769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535193 0.000000 3 C 2.562323 1.543364 0.000000 4 C 3.922128 2.541659 1.544977 0.000000 5 C 5.160344 3.946558 2.606929 1.545407 0.000000 6 C 6.371756 5.031272 3.914179 2.566879 1.545499 7 C 7.664656 6.418713 5.153303 3.958108 2.592631 8 H 8.527763 7.214292 6.059966 4.757616 3.549786 9 H 7.745532 6.637995 5.310070 4.352141 2.937308 10 H 7.989335 6.775656 5.428988 4.282833 2.842046 11 H 6.703222 5.256662 4.316004 2.803208 2.175854 12 H 6.284506 4.956141 4.034485 2.787241 2.190213 13 H 5.092418 4.100807 2.668968 2.160515 1.115222 14 N 5.817956 4.717094 3.329589 2.511431 1.466005 15 C 6.318196 5.476956 3.986005 3.596442 2.482497 16 C 7.422218 6.604412 5.208741 4.773400 3.767030 17 C 7.283844 6.315756 5.118414 4.481629 3.791052 18 C 6.627841 5.439003 4.277393 3.287395 2.608224 19 H 7.507108 6.227666 5.074135 3.873595 2.985998 20 H 6.218044 4.965399 4.063250 3.045908 2.907978 21 H 8.328821 7.319223 6.173937 5.425524 4.703362 22 H 6.830375 5.997466 4.944829 4.565091 4.206571 23 H 8.373096 7.490787 6.052392 5.458757 4.244723 24 H 7.585517 6.967382 5.610455 5.451527 4.584493 25 O 6.260134 5.613904 4.081754 3.995705 2.883698 26 H 4.255409 2.822698 2.197768 1.113706 2.199157 27 H 4.100718 2.657192 2.144301 1.113006 2.173228 28 H 2.788301 2.143534 1.116420 2.148458 2.784362 29 N 2.958128 2.471077 1.456161 2.494580 3.119228 30 C 3.497916 3.490169 2.474667 3.595350 3.818067 31 C 4.547585 4.645017 3.755574 4.693821 4.797049 32 C 4.310746 4.312816 3.756817 4.595077 5.030845 33 C 3.681835 3.195533 2.596802 3.197557 3.847264 34 H 4.622870 3.863359 3.032992 3.101914 3.451203 35 H 3.401170 2.902656 2.851705 3.423965 4.411328 36 H 5.361392 5.275629 4.693487 5.311250 5.614901 37 H 3.952504 4.297496 4.105758 5.161951 5.819254 38 H 5.468948 5.347369 4.229732 4.867684 4.634672 39 H 4.918585 5.319794 4.581476 5.673735 5.797909 40 O 3.690264 3.862576 2.873873 4.047522 4.134546 41 H 2.176697 1.115279 2.192818 2.784653 4.278535 42 H 2.164303 1.116429 2.186952 2.765171 4.167944 43 H 1.114666 2.196472 3.531240 4.733850 6.084639 44 H 1.114017 2.203636 2.864461 4.290547 5.417463 45 H 1.114312 2.198033 2.817528 4.240649 5.280193 46 H 5.251313 4.986134 3.602336 4.142882 3.518426 6 7 8 9 10 6 C 0.000000 7 C 1.536253 0.000000 8 H 2.193695 1.114821 0.000000 9 H 2.215527 1.112823 1.787286 0.000000 10 H 2.201004 1.114302 1.797138 1.801168 0.000000 11 H 1.116915 2.147839 2.456457 3.102235 2.533141 12 H 1.115830 2.180947 2.538852 2.546375 3.118729 13 H 2.139462 2.817490 3.839252 2.716234 3.179850 14 N 2.443474 2.938516 3.931531 3.399363 2.592965 15 C 3.474056 3.502526 4.560349 3.632397 2.957671 16 C 4.544358 4.369389 5.280481 4.650643 3.506589 17 C 4.471527 4.606054 5.390506 5.199356 3.773944 18 C 3.091892 3.511339 4.255138 4.270542 2.916725 19 H 2.894762 2.995478 3.521743 3.908670 2.304946 20 H 3.413991 4.189775 4.840753 5.020987 3.788258 21 H 5.134895 5.095557 5.718620 5.772652 4.150346 22 H 5.127768 5.490983 6.325168 6.050738 4.759686 23 H 4.697643 4.158500 4.945669 4.404161 3.157529 24 H 5.532894 5.392749 6.338064 5.556512 4.562782 25 O 3.918677 3.839835 4.934055 3.609295 3.493468 26 H 3.007789 4.393762 5.102180 4.998454 4.552637 27 H 2.612733 4.109284 4.728427 4.482664 4.676281 28 H 4.001928 5.098696 6.018541 5.027035 5.499825 29 N 4.626920 5.647635 6.655866 5.801880 5.648910 30 C 5.352451 6.117527 7.197148 6.051774 6.062056 31 C 6.321504 6.942812 8.034193 6.945565 6.658494 32 C 6.513841 7.336235 8.362586 7.555325 7.030306 33 C 5.262143 6.266964 7.229561 6.611119 6.074324 34 H 4.743992 5.635330 6.561749 6.097385 5.308588 35 H 5.703050 6.870533 7.753419 7.302294 6.757046 36 H 7.021896 7.737455 8.736539 8.031963 7.285860 37 H 7.312016 8.241079 9.260095 8.435511 8.018012 38 H 6.077116 6.479809 7.571016 6.477323 6.054258 39 H 7.324719 7.903042 9.007333 7.809980 7.634309 40 O 5.573615 6.238481 7.312882 5.966149 6.314869 41 H 5.297211 6.734307 7.480298 7.116400 6.997124 42 H 4.973854 6.412596 7.092255 6.613966 6.934881 43 H 7.191748 8.555147 9.357030 8.677677 8.925057 44 H 6.771208 7.987810 8.919118 8.084523 8.166932 45 H 6.474740 7.665177 8.546028 7.587276 8.059424 46 H 4.754825 4.993224 6.082266 4.555534 4.980426 11 12 13 14 15 11 H 0.000000 12 H 1.795568 0.000000 13 H 3.067486 2.473260 0.000000 14 N 2.721411 3.412977 2.117126 0.000000 15 C 3.948741 4.392993 2.558054 1.382519 0.000000 16 C 4.753868 5.582465 4.037853 2.370465 1.516425 17 C 4.325108 5.547396 4.436991 2.357885 2.381919 18 C 2.822431 4.146921 3.494696 1.455623 2.348375 19 H 2.460757 3.977399 3.870626 2.098955 2.933208 20 H 2.907522 4.329623 3.929132 2.144327 3.231485 21 H 4.837830 6.237992 5.399792 3.310523 3.339625 22 H 4.969584 6.136266 4.837072 2.868712 2.888488 23 H 4.914832 5.748869 4.469275 2.952618 2.142152 24 H 5.793909 6.526405 4.718232 3.247336 2.195172 25 O 4.643377 4.642654 2.451797 2.317340 1.206659 26 H 2.824697 3.396771 3.081278 2.664649 3.890308 27 H 2.828202 2.388140 2.635592 3.415019 4.532934 28 H 4.647289 3.947102 2.398889 3.714757 4.162776 29 N 4.985224 5.027310 3.181513 3.197301 3.491806 30 C 5.898122 5.757450 3.518047 3.766363 3.544931 31 C 6.746649 6.904526 4.647457 4.294040 3.808199 32 C 6.700948 7.125021 5.194424 4.477164 4.368201 33 C 5.352028 5.832047 4.219248 3.485996 3.827693 34 H 4.714954 5.477596 4.018205 2.765894 3.198828 35 H 5.648584 6.171381 4.897087 4.232384 4.797267 36 H 7.103504 7.749087 5.885379 4.807806 4.618529 37 H 7.499813 7.815523 5.936166 5.444798 5.406026 38 H 6.507758 6.786822 4.499653 3.866502 3.105382 39 H 7.808204 7.852730 5.525373 5.354637 4.755561 40 O 6.297299 5.820159 3.518666 4.342582 4.008826 41 H 5.293781 5.335814 4.683603 4.850780 5.731944 42 H 5.205434 4.660395 4.291847 5.196758 6.066255 43 H 7.439427 7.020955 6.080768 6.788312 7.372492 44 H 7.078042 6.851832 5.374991 5.805831 6.153350 45 H 6.973262 6.296232 4.978045 6.047617 6.408527 46 H 5.619909 5.138352 2.696168 3.557911 2.857088 16 17 18 19 20 16 C 0.000000 17 C 1.536574 0.000000 18 C 2.430002 1.539888 0.000000 19 H 2.925658 2.189493 1.115097 0.000000 20 H 3.376961 2.217228 1.114093 1.818070 0.000000 21 H 2.222377 1.115971 2.224233 2.431587 2.790554 22 H 2.174138 1.115762 2.190072 3.080282 2.415964 23 H 1.115475 2.193146 2.927511 3.012795 3.989788 24 H 1.115297 2.228010 3.379968 3.993098 4.185932 25 O 2.402646 3.537777 3.515555 4.035011 4.340884 26 H 4.779735 4.136023 2.923937 3.562058 2.334579 27 H 5.756105 5.456476 4.131951 4.515282 3.837824 28 H 5.546691 5.728099 4.900028 5.599434 4.878211 29 N 4.480398 4.454271 4.044987 5.033519 3.917383 30 C 4.520301 4.902703 4.791880 5.762631 4.916236 31 C 4.293760 4.673106 5.022445 6.065094 5.175784 32 C 4.660477 4.528564 4.841545 5.953037 4.686002 33 C 4.362266 3.964649 3.822008 4.911586 3.480865 34 H 3.523511 2.909385 2.816765 3.921595 2.502709 35 H 5.311532 4.688105 4.387566 5.425901 3.780148 36 H 4.540897 4.280780 4.893663 5.988442 4.749828 37 H 5.773249 5.610300 5.836861 6.948721 5.567855 38 H 3.371110 3.965901 4.540815 5.521496 4.897782 39 H 5.192591 5.687039 6.118852 7.149063 6.287737 40 O 5.156801 5.766607 5.567588 6.429824 5.800714 41 H 6.673782 6.137162 5.279924 6.089386 4.608198 42 H 7.285717 7.000612 5.943869 6.587151 5.469476 43 H 8.446189 8.203029 7.502242 8.359824 6.983038 44 H 7.105250 6.974059 6.542776 7.519116 6.151282 45 H 7.629799 7.701509 7.047842 7.884960 6.788192 46 H 4.091415 5.066029 4.914222 5.571520 5.483121 21 22 23 24 25 21 H 0.000000 22 H 1.801381 0.000000 23 H 2.439983 3.072371 0.000000 24 H 2.812818 2.404526 1.826311 0.000000 25 O 4.470202 3.933876 2.839474 2.710254 0.000000 26 H 4.981716 4.111943 5.511851 5.472392 4.552281 27 H 6.334834 5.609441 6.342209 6.493036 4.842520 28 H 6.805419 5.671511 6.295623 5.926261 3.950363 29 N 5.542246 4.061255 5.467363 4.640848 3.618772 30 C 6.003791 4.526029 5.478548 4.424418 3.273649 31 C 5.679883 4.073403 5.323540 3.863248 3.683398 32 C 5.456715 3.674725 5.770798 4.344976 4.622920 33 C 4.947449 3.271237 5.440069 4.428842 4.286695 34 H 3.863828 2.244820 4.575768 3.731380 3.929819 35 H 5.577183 3.953403 6.367510 5.441418 5.314094 36 H 5.053862 3.284439 5.635435 4.096722 5.025874 37 H 6.520984 4.725476 6.881913 5.438326 5.569688 38 H 4.924604 3.483360 4.358187 2.814625 3.013834 39 H 6.653952 5.064250 6.171187 4.613266 4.451474 40 O 6.871044 5.538365 5.982830 5.074424 3.391178 41 H 7.059257 5.720644 7.595315 7.050345 6.077031 42 H 7.973554 6.807949 8.081339 7.756670 6.169689 43 H 9.213572 7.708239 9.405421 8.620784 7.358798 44 H 8.011407 6.387101 8.123278 7.123952 6.117146 45 H 8.786171 7.339135 8.523678 7.770704 6.145107 46 H 6.100425 5.175230 4.665776 4.127171 1.858956 26 27 28 29 30 26 H 0.000000 27 H 1.769471 0.000000 28 H 3.088537 2.458788 0.000000 29 N 2.785927 3.412937 2.111745 0.000000 30 C 4.067562 4.467615 2.554485 1.382996 0.000000 31 C 4.904018 5.686986 4.034833 2.362167 1.516122 32 C 4.471787 5.594025 4.406568 2.349249 2.366593 33 C 2.954975 4.184656 3.490434 1.451512 2.351666 34 H 2.680871 4.162995 3.933934 2.091980 2.967594 35 H 2.962928 4.238427 3.874528 2.140219 3.213856 36 H 5.031346 6.355480 5.400108 3.304193 3.341903 37 H 5.046602 6.052600 4.725908 2.844522 2.829039 38 H 5.064371 5.919157 4.480402 2.899838 2.146330 39 H 5.941034 6.610079 4.716284 3.268454 2.199890 40 O 4.761104 4.735792 2.446642 2.316083 1.206951 41 H 2.604828 2.977417 3.081494 2.791090 4.006597 42 H 3.159820 2.405887 2.454306 3.428259 4.390406 43 H 4.950195 4.751087 3.784587 3.995119 4.582748 44 H 4.498735 4.717320 3.233820 2.677575 3.047515 45 H 4.815137 4.348568 2.584008 3.293554 3.482471 46 H 4.937989 4.858673 3.098966 3.203879 2.374863 31 32 33 34 35 31 C 0.000000 32 C 1.536987 0.000000 33 C 2.428937 1.538568 0.000000 34 H 2.930887 2.194373 1.111090 0.000000 35 H 3.374494 2.214541 1.114184 1.812586 0.000000 36 H 2.225110 1.115903 2.223544 2.442431 2.787920 37 H 2.173263 1.117040 2.178972 3.076995 2.400203 38 H 1.115256 2.193201 2.894098 2.982793 3.961076 39 H 1.115021 2.228859 3.392404 3.999217 4.201775 40 O 2.411532 3.508388 3.515606 4.100788 4.295872 41 H 4.900054 4.218790 2.987226 3.580789 2.352031 42 H 5.658025 5.410932 4.234923 4.780041 3.926554 43 H 5.533573 5.138787 4.527301 5.469333 4.026864 44 H 3.795549 3.446938 3.135489 4.196659 2.895787 45 H 4.690058 4.807007 4.314670 5.226712 4.265421 46 H 3.197428 4.439308 4.295468 4.418372 5.262846 36 37 38 39 40 36 H 0.000000 37 H 1.810532 0.000000 38 H 2.459585 3.083290 0.000000 39 H 2.793367 2.421610 1.826684 0.000000 40 O 4.474643 3.819893 2.909029 2.695811 0.000000 41 H 5.038291 4.179665 5.580310 5.641687 4.629091 42 H 6.364927 5.410674 6.305451 6.325438 4.567482 43 H 6.131828 4.628257 6.494114 5.839022 4.771048 44 H 4.482587 2.929706 4.808037 4.072055 3.445411 45 H 5.910506 4.501798 5.584193 4.935641 3.296671 46 H 5.151970 5.106988 2.995192 3.671801 1.874895 41 42 43 44 45 41 H 0.000000 42 H 1.788416 0.000000 43 H 2.528647 2.490811 0.000000 44 H 2.539724 3.108200 1.794886 0.000000 45 H 3.113976 2.542514 1.799789 1.802692 0.000000 46 H 5.704793 5.533114 6.356855 5.136788 4.876182 46 46 H 0.000000 Stoichiometry C15H27N2O2(1+) Framework group C1[X(C15H27N2O2)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.947077 1.664037 -0.168775 2 6 0 -2.579661 2.089635 -0.721821 3 6 0 -1.405829 1.368994 -0.025569 4 6 0 -0.052180 1.857585 -0.587590 5 6 0 1.192486 1.367291 0.186170 6 6 0 2.384370 2.342757 0.057933 7 6 0 3.651183 1.904938 0.808648 8 1 0 4.493623 2.604868 0.600751 9 1 0 3.510093 1.893135 1.912428 10 1 0 3.976778 0.887017 0.493224 11 1 0 2.657386 2.430205 -1.021564 12 1 0 2.077591 3.359090 0.401487 13 1 0 0.927855 1.348646 1.269380 14 7 0 1.637578 0.034194 -0.230864 15 6 0 1.715105 -1.010606 0.671211 16 6 0 2.386487 -2.201396 0.014848 17 6 0 2.294036 -1.855231 -1.479367 18 6 0 2.233626 -0.316866 -1.511614 19 1 0 3.264533 0.105965 -1.555054 20 1 0 1.642342 0.065528 -2.374957 21 1 0 3.144564 -2.266740 -2.073215 22 1 0 1.352047 -2.284547 -1.895622 23 1 0 3.451131 -2.223017 0.347038 24 1 0 1.887047 -3.163358 0.277673 25 8 0 1.355607 -1.001206 1.823035 26 1 0 0.034825 1.604084 -1.668565 27 1 0 -0.078377 2.969612 -0.548946 28 1 0 -1.437141 1.682336 1.045519 29 7 0 -1.555782 -0.076528 -0.117145 30 6 0 -1.810201 -0.844430 1.004584 31 6 0 -1.865662 -2.305096 0.602085 32 6 0 -2.183705 -2.201349 -0.898053 33 6 0 -1.543700 -0.871136 -1.331780 34 1 0 -0.489336 -1.024955 -1.646706 35 1 0 -2.104842 -0.385062 -2.162597 36 1 0 -1.809770 -3.073349 -1.485443 37 1 0 -3.291101 -2.137359 -1.029804 38 1 0 -0.855376 -2.750845 0.758366 39 1 0 -2.628540 -2.879058 1.178156 40 8 0 -1.975170 -0.443336 2.130922 41 1 0 -2.548782 1.899187 -1.820286 42 1 0 -2.473566 3.192898 -0.587773 43 1 0 -4.770612 2.232422 -0.659906 44 1 0 -4.141297 0.581287 -0.344740 45 1 0 -4.012886 1.851838 0.927623 46 1 0 -0.209930 -0.601926 2.742484 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5143064 0.3163903 0.2564987 Standard basis: 6-31G(d) (6D, 7F) There are 339 symmetry adapted cartesian basis functions of A symmetry. There are 339 symmetry adapted basis functions of A symmetry. 339 basis functions, 640 primitive gaussians, 339 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1663.6217006199 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 339 RedAO= T EigKep= 2.29D-03 NBF= 339 NBsUse= 339 1.00D-06 EigRej= -1.00D+00 NBFU= 339 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -847.495291432 A.U. after 17 cycles NFock= 17 Conv=0.35D-08 -V/T= 2.0104 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.31349 -19.31206 -14.53223 -14.51950 -10.44825 Alpha occ. eigenvalues -- -10.44805 -10.37182 -10.36722 -10.36718 -10.36687 Alpha occ. eigenvalues -- -10.33881 -10.33540 -10.33451 -10.33278 -10.32789 Alpha occ. eigenvalues -- -10.31177 -10.31151 -10.29211 -10.28963 -1.22582 Alpha occ. eigenvalues -- -1.22147 -1.11027 -1.10016 -0.96854 -0.94734 Alpha occ. eigenvalues -- -0.90157 -0.88742 -0.86122 -0.85763 -0.85582 Alpha occ. eigenvalues -- -0.80724 -0.76386 -0.75050 -0.74299 -0.72514 Alpha occ. eigenvalues -- -0.71949 -0.67742 -0.67144 -0.65708 -0.65330 Alpha occ. eigenvalues -- -0.63817 -0.63339 -0.61311 -0.60468 -0.58799 Alpha occ. eigenvalues -- -0.57965 -0.57621 -0.57093 -0.56845 -0.56189 Alpha occ. eigenvalues -- -0.55528 -0.54710 -0.53872 -0.53487 -0.52884 Alpha occ. eigenvalues -- -0.52499 -0.51114 -0.50426 -0.49703 -0.49473 Alpha occ. eigenvalues -- -0.49003 -0.48404 -0.47860 -0.47749 -0.46455 Alpha occ. eigenvalues -- -0.46112 -0.45533 -0.45219 -0.44976 -0.42770 Alpha occ. eigenvalues -- -0.41989 -0.40791 -0.38649 Alpha virt. eigenvalues -- -0.29010 -0.13440 -0.12873 -0.08211 -0.04797 Alpha virt. eigenvalues -- -0.04465 -0.03413 -0.03261 -0.01778 -0.01318 Alpha virt. eigenvalues -- -0.00915 0.00823 0.01097 0.01391 0.01887 Alpha virt. eigenvalues -- 0.02293 0.03200 0.03384 0.03865 0.04304 Alpha virt. eigenvalues -- 0.04615 0.05359 0.05712 0.05825 0.06021 Alpha virt. eigenvalues -- 0.06511 0.06802 0.07612 0.07756 0.08034 Alpha virt. eigenvalues -- 0.08918 0.09019 0.09660 0.09784 0.10403 Alpha virt. eigenvalues -- 0.11139 0.11816 0.12312 0.13236 0.14668 Alpha virt. eigenvalues -- 0.14862 0.15528 0.16671 0.16709 0.18074 Alpha virt. eigenvalues -- 0.19379 0.20200 0.26169 0.27307 0.32197 Alpha virt. eigenvalues -- 0.35029 0.35725 0.37373 0.37906 0.38543 Alpha virt. eigenvalues -- 0.39038 0.40586 0.41355 0.42135 0.42269 Alpha virt. eigenvalues -- 0.43414 0.44793 0.46200 0.46998 0.47764 Alpha virt. eigenvalues -- 0.48115 0.48390 0.48998 0.49063 0.49839 Alpha virt. eigenvalues -- 0.50434 0.50962 0.51125 0.52920 0.54170 Alpha virt. eigenvalues -- 0.54565 0.55360 0.57285 0.58758 0.59062 Alpha virt. eigenvalues -- 0.59985 0.60576 0.61699 0.62076 0.64982 Alpha virt. eigenvalues -- 0.65755 0.66416 0.67206 0.67301 0.68310 Alpha virt. eigenvalues -- 0.69159 0.70200 0.70959 0.71106 0.71465 Alpha virt. eigenvalues -- 0.72315 0.72780 0.73052 0.74301 0.74952 Alpha virt. eigenvalues -- 0.75008 0.75688 0.76294 0.76685 0.77393 Alpha virt. eigenvalues -- 0.77900 0.78433 0.79265 0.80644 0.81143 Alpha virt. eigenvalues -- 0.81331 0.81820 0.82091 0.83011 0.83572 Alpha virt. eigenvalues -- 0.84090 0.85368 0.86054 0.86216 0.87551 Alpha virt. eigenvalues -- 0.89648 0.91060 0.91561 0.92528 0.93169 Alpha virt. eigenvalues -- 0.94635 0.95874 0.97237 0.97681 0.98783 Alpha virt. eigenvalues -- 1.00361 1.02339 1.04512 1.06169 1.07199 Alpha virt. eigenvalues -- 1.10819 1.14962 1.15109 1.17138 1.21824 Alpha virt. eigenvalues -- 1.24886 1.25098 1.26637 1.27230 1.31394 Alpha virt. eigenvalues -- 1.32623 1.36093 1.36998 1.38024 1.42030 Alpha virt. eigenvalues -- 1.43244 1.45747 1.47050 1.48170 1.49578 Alpha virt. eigenvalues -- 1.49742 1.52328 1.55796 1.57245 1.59655 Alpha virt. eigenvalues -- 1.60890 1.61204 1.61845 1.63382 1.64068 Alpha virt. eigenvalues -- 1.65007 1.65749 1.67735 1.69132 1.69485 Alpha virt. eigenvalues -- 1.70415 1.72616 1.74203 1.74977 1.75553 Alpha virt. eigenvalues -- 1.76942 1.78361 1.78482 1.78803 1.80319 Alpha virt. eigenvalues -- 1.81151 1.81675 1.82348 1.84056 1.85092 Alpha virt. eigenvalues -- 1.85845 1.86509 1.87774 1.88543 1.88977 Alpha virt. eigenvalues -- 1.91302 1.91642 1.93088 1.93542 1.94150 Alpha virt. eigenvalues -- 1.94912 1.96285 1.97426 1.97950 2.01283 Alpha virt. eigenvalues -- 2.02373 2.04357 2.05193 2.09933 2.11217 Alpha virt. eigenvalues -- 2.12965 2.13540 2.14216 2.14917 2.18001 Alpha virt. eigenvalues -- 2.18893 2.20228 2.21721 2.22781 2.23325 Alpha virt. eigenvalues -- 2.24387 2.25627 2.26908 2.28516 2.29034 Alpha virt. eigenvalues -- 2.31658 2.35491 2.36452 2.37032 2.37634 Alpha virt. eigenvalues -- 2.43223 2.43411 2.45777 2.45889 2.48602 Alpha virt. eigenvalues -- 2.49558 2.53724 2.55932 2.56598 2.59781 Alpha virt. eigenvalues -- 2.59954 2.60591 2.63852 2.64748 2.69685 Alpha virt. eigenvalues -- 2.71842 2.81660 2.85712 2.91696 2.92827 Alpha virt. eigenvalues -- 3.02804 3.03326 3.85800 3.90931 3.96599 Alpha virt. eigenvalues -- 3.98256 4.03839 4.04962 4.07280 4.11565 Alpha virt. eigenvalues -- 4.16983 4.20572 4.28379 4.29324 4.31053 Alpha virt. eigenvalues -- 4.39441 4.41085 4.44946 4.50820 4.55121 Alpha virt. eigenvalues -- 4.57714 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.088732 0.358156 -0.044821 0.004217 -0.000120 0.000001 2 C 0.358156 5.046030 0.368685 -0.050297 0.003992 -0.000112 3 C -0.044821 0.368685 4.941914 0.346182 -0.025635 0.002675 4 C 0.004217 -0.050297 0.346182 5.179141 0.332479 -0.042190 5 C -0.000120 0.003992 -0.025635 0.332479 4.938575 0.364684 6 C 0.000001 -0.000112 0.002675 -0.042190 0.364684 5.049620 7 C -0.000000 0.000001 -0.000112 0.003926 -0.042216 0.358883 8 H 0.000000 -0.000000 0.000001 -0.000089 0.003780 -0.025130 9 H 0.000000 0.000000 0.000004 -0.000021 -0.002684 -0.033153 10 H -0.000000 0.000000 -0.000002 0.000088 -0.010099 -0.037102 11 H -0.000000 0.000002 0.000108 -0.004693 -0.035972 0.371769 12 H 0.000000 -0.000007 -0.000003 -0.003276 -0.031873 0.372316 13 H -0.000005 0.000135 -0.002383 -0.054469 0.377584 -0.040709 14 N 0.000002 -0.000092 -0.001929 -0.042575 0.243737 -0.062508 15 C 0.000000 0.000004 -0.000321 0.001102 -0.025740 0.000409 16 C 0.000000 0.000000 -0.000018 -0.000215 0.006634 -0.000500 17 C 0.000000 -0.000000 -0.000002 -0.000202 0.004524 0.000317 18 C -0.000000 0.000001 0.000215 -0.003399 -0.032575 -0.001918 19 H 0.000000 -0.000000 -0.000008 -0.000283 -0.002383 0.003394 20 H -0.000000 0.000004 0.000015 0.002107 -0.000876 -0.001617 21 H 0.000000 0.000000 -0.000000 -0.000005 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0.001631 0.000001 34 H 0.004428 0.002871 -0.000211 -0.000048 -0.000075 0.000007 35 H -0.006563 -0.000199 -0.000032 -0.000042 0.003247 -0.000096 36 H -0.023984 -0.005235 0.000344 -0.000060 0.000002 0.000000 37 H 0.524662 0.004229 -0.005474 -0.000029 -0.000013 -0.000000 38 H 0.004229 0.536365 -0.020542 0.000181 0.000000 0.000000 39 H -0.005474 -0.020542 0.483267 0.001290 -0.000000 -0.000000 40 O -0.000029 0.000181 0.001290 8.080829 -0.000017 -0.000011 41 H -0.000013 0.000000 -0.000000 -0.000017 0.587826 -0.030854 42 H -0.000000 0.000000 -0.000000 -0.000011 -0.030854 0.551144 43 H 0.000001 0.000000 -0.000000 0.000008 -0.002340 -0.002932 44 H 0.001580 0.000008 -0.000032 -0.000380 -0.004381 0.004640 45 H -0.000007 0.000000 -0.000001 0.000623 0.004601 -0.003629 46 H 0.000003 0.000565 -0.000191 0.081716 0.000000 0.000002 43 44 45 46 1 C 0.375713 0.372670 0.377902 0.000008 2 C -0.025225 -0.034916 -0.035440 -0.000063 3 C 0.003907 -0.009453 -0.003384 0.000816 4 C -0.000096 0.000094 0.000051 0.000457 5 C 0.000001 0.000001 0.000001 -0.000566 6 C -0.000000 0.000000 0.000000 -0.000044 7 C 0.000000 -0.000000 0.000000 0.000002 8 H -0.000000 0.000000 -0.000000 -0.000000 9 H 0.000000 -0.000000 -0.000000 0.000003 10 H 0.000000 0.000000 -0.000000 0.000003 11 H 0.000000 -0.000000 -0.000000 -0.000000 12 H -0.000000 -0.000000 0.000000 0.000006 13 H 0.000000 0.000000 -0.000001 0.002526 14 N -0.000000 -0.000000 0.000000 -0.001912 15 C -0.000000 0.000000 -0.000000 -0.004145 16 C 0.000000 -0.000000 -0.000000 0.001127 17 C -0.000000 -0.000000 0.000000 -0.000067 18 C 0.000000 -0.000000 -0.000000 0.000021 19 H -0.000000 0.000000 0.000000 -0.000002 20 H 0.000000 0.000000 -0.000000 0.000001 21 H 0.000000 0.000000 -0.000000 0.000000 22 H 0.000000 -0.000000 0.000000 0.000002 23 H -0.000000 0.000000 -0.000000 -0.000022 24 H 0.000000 0.000000 -0.000000 -0.000021 25 O 0.000000 -0.000000 0.000000 0.066356 26 H 0.000001 0.000002 0.000005 -0.000002 27 H -0.000006 0.000004 -0.000001 -0.000015 28 H -0.000009 -0.000297 0.004509 0.000195 29 N 0.000145 0.005111 -0.001167 -0.007593 30 C -0.000023 0.002067 0.000632 0.003978 31 C 0.000002 -0.000261 0.000030 -0.001210 32 C 0.000001 0.000336 0.000010 0.000270 33 C -0.000032 0.000048 0.000004 -0.000219 34 H 0.000000 0.000081 -0.000002 0.000170 35 H -0.000044 -0.000087 0.000002 -0.000012 36 H -0.000000 0.000005 0.000000 0.000008 37 H 0.000001 0.001580 -0.000007 0.000003 38 H 0.000000 0.000008 0.000000 0.000565 39 H -0.000000 -0.000032 -0.000001 -0.000191 40 O 0.000008 -0.000380 0.000623 0.081716 41 H -0.002340 -0.004381 0.004601 0.000000 42 H -0.002932 0.004640 -0.003629 0.000002 43 H 0.524047 -0.027338 -0.025217 -0.000000 44 H -0.027338 0.582743 -0.030425 0.000004 45 H -0.025217 -0.030425 0.543137 0.000002 46 H -0.000000 0.000004 0.000002 0.488520 Mulliken charges: 1 1 C -0.454435 2 C -0.270708 3 C -0.012114 4 C -0.289326 5 C 0.009633 6 C -0.275665 7 C -0.454023 8 H 0.180609 9 H 0.164943 10 H 0.136366 11 H 0.152857 12 H 0.168267 13 H 0.160285 14 N -0.405821 15 C 0.635022 16 C -0.372658 17 C -0.314693 18 C -0.143986 19 H 0.188395 20 H 0.178783 21 H 0.195146 22 H 0.168260 23 H 0.214858 24 H 0.199036 25 O -0.516236 26 H 0.153508 27 H 0.181430 28 H 0.184023 29 N -0.367500 30 C 0.605043 31 C -0.372121 32 C -0.311509 33 C -0.151672 34 H 0.168544 35 H 0.197836 36 H 0.180476 37 H 0.190925 38 H 0.183502 39 H 0.214848 40 O -0.473407 41 H 0.147920 42 H 0.170658 43 H 0.179437 44 H 0.138176 45 H 0.167765 46 H 0.369323 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.030942 2 C 0.047870 3 C 0.171908 4 C 0.045612 5 C 0.169918 6 C 0.045460 7 C 0.027895 14 N -0.405821 15 C 0.635022 16 C 0.041236 17 C 0.048713 18 C 0.223192 25 O -0.146913 29 N -0.367500 30 C 0.605043 31 C 0.026229 32 C 0.059892 33 C 0.214709 40 O -0.473407 Electronic spatial extent (au): = 4941.7678 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8376 Y= -1.4000 Z= -2.2321 Tot= 2.7648 Quadrupole moment (field-independent basis, Debye-Ang): XX= -89.1962 YY= -92.9125 ZZ= -107.0467 XY= -0.0524 XZ= 0.3699 YZ= 2.2930 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.1890 YY= 3.4726 ZZ= -10.6616 XY= -0.0524 XZ= 0.3699 YZ= 2.2930 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 14.5605 YYY= -13.5190 ZZZ= 10.7355 XYY= -2.5919 XXY= -7.9605 XXZ= -20.1551 XZZ= 4.3407 YZZ= -5.2869 YYZ= 3.0104 XYZ= 8.7824 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3341.5870 YYYY= -1853.7606 ZZZZ= -839.9139 XXXY= -24.6503 XXXZ= 3.3342 YYYX= 2.0663 YYYZ= -0.8082 ZZZX= -1.9682 ZZZY= -0.4894 XXYY= -798.6630 XXZZ= -751.9151 YYZZ= -471.9718 XXYZ= 9.2635 YYXZ= -6.0788 ZZXY= 2.2841 N-N= 1.663621700620D+03 E-N=-5.273932473703D+03 KE= 8.387802458879D+02 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 -0.002265026 -0.000190132 -0.010800387 2 6 -0.013149260 0.001604606 -0.003562281 3 6 -0.013995253 -0.017224327 0.010588597 4 6 -0.008533819 0.003759120 0.005979283 5 6 -0.005296599 -0.016845343 0.004754989 6 6 -0.009332149 -0.000334753 0.014211634 7 6 0.008948520 -0.004449520 0.004971411 8 1 0.001240336 0.005328857 -0.011764117 9 1 -0.006036761 0.007918415 0.003397940 10 1 -0.004868352 -0.011090061 0.000071785 11 1 0.001771452 -0.008489525 -0.007778847 12 1 0.005011218 0.011769987 -0.000559866 13 1 -0.000130333 0.014653810 0.005610011 14 7 0.033420757 -0.000528643 -0.030978370 15 6 -0.056428329 0.035319171 0.043962984 16 6 0.006687373 0.006446590 0.005146612 17 6 -0.000868135 0.017124585 0.000065756 18 6 -0.008072843 0.005307036 0.018595991 19 1 -0.006366019 0.004681893 -0.008523799 20 1 0.011595235 -0.006245531 0.002284259 21 1 -0.004923157 -0.009111857 -0.011080512 22 1 0.003750387 -0.005808993 0.010320005 23 1 -0.003412357 0.002859577 -0.011288913 24 1 -0.003494175 -0.010220025 0.011362843 25 8 0.036146323 -0.057474408 -0.073957147 26 1 0.004208958 -0.008069871 -0.003261888 27 1 0.007800758 0.007613790 -0.002343548 28 1 0.001584582 0.016763552 -0.001400748 29 7 0.031251748 -0.020552011 -0.030683825 30 6 -0.036901815 0.081741036 0.035877679 31 6 -0.000023836 0.009790348 -0.001759713 32 6 -0.000993220 0.016874339 -0.010049923 33 6 -0.007650323 0.013703625 0.009220442 34 1 -0.006436828 -0.001219119 -0.006814610 35 1 0.012461062 -0.005085842 0.002607749 36 1 -0.006547802 -0.012925106 -0.003879763 37 1 0.007260741 0.000959311 0.011522128 38 1 -0.004453496 -0.003237872 -0.009867734 39 1 -0.002320726 -0.003704222 0.015266724 40 8 0.051643460 -0.087372506 0.010453657 41 1 0.004933159 -0.009016991 -0.001743404 42 1 0.008623612 0.010258633 -0.000387574 43 1 0.011952361 0.000447300 0.004978195 44 1 -0.005164571 -0.009821476 0.002973930 45 1 -0.005622584 0.009405380 0.003467164 46 1 -0.027004272 0.024687176 0.004795198 ------------------------------------------------------------------- Cartesian Forces: Max 0.087372506 RMS 0.018990323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.082216103 RMS 0.008818931 Search for a local minimum. Step number 1 out of a maximum of 276 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 0.00286 0.00300 0.00363 Eigenvalues --- 0.00444 0.00471 0.00761 0.00869 0.00899 Eigenvalues --- 0.00938 0.01364 0.01454 0.01506 0.01857 Eigenvalues --- 0.02689 0.03020 0.03284 0.03314 0.03388 Eigenvalues --- 0.03445 0.03450 0.03549 0.03596 0.04205 Eigenvalues --- 0.04493 0.04677 0.04748 0.04759 0.04947 Eigenvalues --- 0.05001 0.05019 0.05172 0.05272 0.05280 Eigenvalues --- 0.05322 0.05400 0.05475 0.05482 0.05501 Eigenvalues --- 0.05594 0.05848 0.05856 0.06097 0.06150 Eigenvalues --- 0.06174 0.06871 0.06889 0.07164 0.07263 Eigenvalues --- 0.07811 0.08005 0.08114 0.08296 0.08332 Eigenvalues --- 0.08354 0.08574 0.08687 0.08935 0.09301 Eigenvalues --- 0.09466 0.10898 0.11008 0.12186 0.12397 Eigenvalues --- 0.13625 0.15421 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16034 0.18082 Eigenvalues --- 0.18614 0.21190 0.21451 0.21622 0.21905 Eigenvalues --- 0.21973 0.22886 0.23234 0.23735 0.24410 Eigenvalues --- 0.24778 0.27524 0.27607 0.27680 0.27796 Eigenvalues --- 0.27844 0.27922 0.28037 0.28223 0.28853 Eigenvalues --- 0.28949 0.29821 0.29861 0.31866 0.31879 Eigenvalues --- 0.31929 0.31930 0.31976 0.31983 0.31990 Eigenvalues --- 0.31997 0.32027 0.32046 0.32047 0.32050 Eigenvalues --- 0.32053 0.32066 0.32074 0.32095 0.32111 Eigenvalues --- 0.32148 0.32149 0.32161 0.32171 0.32178 Eigenvalues --- 0.32211 0.32284 0.32303 0.32485 0.35465 Eigenvalues --- 0.36129 0.36607 0.37042 0.44245 0.46252 Eigenvalues --- 0.97403 1.01350 RFO step: Lambda=-5.99314334D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.563 Iteration 1 RMS(Cart)= 0.03549217 RMS(Int)= 0.00060379 Iteration 2 RMS(Cart)= 0.00098075 RMS(Int)= 0.00010386 Iteration 3 RMS(Cart)= 0.00000115 RMS(Int)= 0.00010386 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010386 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90109 -0.00062 0.00000 -0.00100 -0.00100 2.90010 R2 2.10641 -0.01295 0.00000 -0.01914 -0.01914 2.08728 R3 2.10519 -0.01141 0.00000 -0.01683 -0.01683 2.08835 R4 2.10574 -0.01147 0.00000 -0.01693 -0.01693 2.08881 R5 2.91653 0.00259 0.00000 0.00427 0.00427 2.92080 R6 2.10757 -0.01025 0.00000 -0.01517 -0.01517 2.09240 R7 2.10975 -0.01270 0.00000 -0.01885 -0.01885 2.09089 R8 2.91958 0.00108 0.00000 0.00055 0.00057 2.92016 R9 2.10973 -0.01326 0.00000 -0.01969 -0.01969 2.09004 R10 2.75175 0.00525 0.00000 0.00614 0.00626 2.75801 R11 2.92040 0.00102 0.00000 0.00049 0.00027 2.92067 R12 2.10460 -0.00966 0.00000 -0.01424 -0.01424 2.09035 R13 2.10328 -0.01107 0.00000 -0.01628 -0.01628 2.08699 R14 2.92057 0.00230 0.00000 0.00381 0.00381 2.92438 R15 2.10746 -0.01257 0.00000 -0.01860 -0.01860 2.08886 R16 2.77035 0.00152 0.00000 0.00231 0.00219 2.77254 R17 2.90310 -0.00184 0.00000 -0.00298 -0.00298 2.90012 R18 2.11066 -0.01054 0.00000 -0.01568 -0.01568 2.09499 R19 2.10861 -0.01258 0.00000 -0.01865 -0.01865 2.08997 R20 2.10671 -0.01293 0.00000 -0.01911 -0.01911 2.08760 R21 2.10293 -0.01036 0.00000 -0.01523 -0.01523 2.08770 R22 2.10573 -0.01192 0.00000 -0.01760 -0.01760 2.08813 R23 2.61258 -0.02154 0.00000 -0.02251 -0.02278 2.58981 R24 2.75073 0.00959 0.00000 0.01290 0.01289 2.76362 R25 2.86563 0.00413 0.00000 0.00540 0.00539 2.87101 R26 2.28026 0.06962 0.00000 0.03641 0.03628 2.31654 R27 2.90370 0.00187 0.00000 0.00338 0.00343 2.90713 R28 2.10794 -0.01115 0.00000 -0.01652 -0.01652 2.09142 R29 2.10761 -0.01494 0.00000 -0.02212 -0.02212 2.08549 R30 2.90997 -0.00170 0.00000 -0.00223 -0.00221 2.90776 R31 2.10888 -0.01509 0.00000 -0.02238 -0.02238 2.08650 R32 2.10848 -0.01224 0.00000 -0.01814 -0.01814 2.09034 R33 2.10723 -0.01042 0.00000 -0.01541 -0.01541 2.09182 R34 2.10533 -0.01310 0.00000 -0.01933 -0.01933 2.08600 R35 3.51292 -0.03509 0.00000 -0.16983 -0.16979 3.34313 R36 2.61348 -0.02774 0.00000 -0.03023 -0.03002 2.58346 R37 2.74296 0.00992 0.00000 0.01232 0.01232 2.75528 R38 2.86506 0.00366 0.00000 0.00446 0.00448 2.86953 R39 2.28081 0.08222 0.00000 0.04328 0.04338 2.32419 R40 2.90448 -0.00023 0.00000 0.00136 0.00129 2.90578 R41 2.10753 -0.01020 0.00000 -0.01510 -0.01510 2.09243 R42 2.10708 -0.01533 0.00000 -0.02267 -0.02267 2.08441 R43 2.90747 -0.00021 0.00000 0.00169 0.00174 2.90921 R44 2.10875 -0.01484 0.00000 -0.02200 -0.02200 2.08675 R45 2.11090 -0.01348 0.00000 -0.02005 -0.02005 2.09085 R46 2.09966 -0.00865 0.00000 -0.01266 -0.01266 2.08700 R47 2.10550 -0.01338 0.00000 -0.01975 -0.01975 2.08575 R48 3.54304 -0.03993 0.00000 -0.19405 -0.19389 3.34915 A1 1.93691 -0.00108 0.00000 -0.00304 -0.00303 1.93387 A2 1.94747 0.00188 0.00000 0.00503 0.00502 1.95250 A3 1.93942 0.00083 0.00000 0.00220 0.00219 1.94162 A4 1.87256 -0.00050 0.00000 -0.00141 -0.00141 1.87115 A5 1.87964 -0.00008 0.00000 -0.00059 -0.00059 1.87905 A6 1.88486 -0.00117 0.00000 -0.00247 -0.00248 1.88237 A7 1.96653 0.00625 0.00000 0.01365 0.01365 1.98018 A8 1.90936 -0.00102 0.00000 0.00218 0.00216 1.91153 A9 1.89162 0.00075 0.00000 0.00486 0.00494 1.89656 A10 1.92147 -0.00163 0.00000 -0.00271 -0.00279 1.91868 A11 1.91238 -0.00522 0.00000 -0.01673 -0.01677 1.89561 A12 1.85915 0.00059 0.00000 -0.00205 -0.00212 1.85703 A13 1.93329 0.00152 0.00000 0.00837 0.00815 1.94144 A14 1.85503 0.00194 0.00000 0.00818 0.00822 1.86325 A15 1.93566 -0.00083 0.00000 0.00313 0.00296 1.93863 A16 1.85961 -0.00015 0.00000 0.00114 0.00103 1.86064 A17 1.96198 0.00142 0.00000 0.00235 0.00259 1.96457 A18 1.91353 -0.00395 0.00000 -0.02354 -0.02358 1.88995 A19 2.00776 -0.00190 0.00000 -0.00666 -0.00679 2.00097 A20 1.92788 0.00041 0.00000 0.00578 0.00585 1.93373 A21 1.85742 0.00122 0.00000 -0.00045 -0.00055 1.85687 A22 1.92926 0.00320 0.00000 0.00982 0.00988 1.93914 A23 1.89500 -0.00294 0.00000 -0.00980 -0.00982 1.88518 A24 1.83688 -0.00003 0.00000 0.00107 0.00109 1.83797 A25 1.95987 -0.00714 0.00000 -0.00907 -0.00907 1.95080 A26 1.87602 0.00163 0.00000 0.00181 0.00170 1.87772 A27 1.97207 0.00338 0.00000 0.00479 0.00480 1.97687 A28 1.84849 0.00275 0.00000 0.00876 0.00889 1.85738 A29 1.89252 0.00652 0.00000 0.01993 0.01989 1.91241 A30 1.91043 -0.00747 0.00000 -0.02724 -0.02725 1.88319 A31 1.99931 0.00099 0.00000 0.00308 0.00302 2.00232 A32 1.89454 -0.00006 0.00000 0.00343 0.00332 1.89786 A33 1.91485 -0.00282 0.00000 -0.01325 -0.01326 1.90159 A34 1.86820 0.00297 0.00000 0.01530 0.01524 1.88344 A35 1.91329 0.00003 0.00000 -0.00221 -0.00222 1.91107 A36 1.86865 -0.00110 0.00000 -0.00619 -0.00619 1.86246 A37 1.93166 -0.00153 0.00000 -0.00388 -0.00388 1.92777 A38 1.96402 -0.00168 0.00000 -0.00431 -0.00431 1.95971 A39 1.94224 0.00338 0.00000 0.00865 0.00866 1.95090 A40 1.86235 0.00171 0.00000 0.00437 0.00436 1.86671 A41 1.87543 -0.00093 0.00000 -0.00236 -0.00235 1.87308 A42 1.88402 -0.00099 0.00000 -0.00258 -0.00257 1.88145 A43 2.11603 0.00230 0.00000 0.00909 0.00881 2.12484 A44 2.20673 -0.00811 0.00000 -0.01817 -0.01799 2.18874 A45 1.94860 0.00560 0.00000 0.00818 0.00826 1.95685 A46 1.91330 -0.00142 0.00000 -0.00601 -0.00598 1.90733 A47 2.21460 -0.00076 0.00000 0.00372 0.00342 2.21802 A48 2.15458 0.00214 0.00000 0.00202 0.00226 2.15684 A49 1.78990 0.00178 0.00000 0.00544 0.00536 1.79526 A50 1.88482 -0.00041 0.00000 -0.00108 -0.00112 1.88370 A51 1.95739 -0.00242 0.00000 -0.00789 -0.00790 1.94949 A52 1.92984 0.00203 0.00000 0.00843 0.00847 1.93831 A53 1.97853 0.00193 0.00000 0.00834 0.00834 1.98687 A54 1.91825 -0.00269 0.00000 -0.01223 -0.01230 1.90595 A55 1.82119 -0.00347 0.00000 -0.00670 -0.00670 1.81449 A56 1.96984 0.00284 0.00000 0.00617 0.00616 1.97600 A57 1.90381 0.00095 0.00000 0.00482 0.00480 1.90861 A58 1.96832 -0.00031 0.00000 -0.00329 -0.00327 1.96505 A59 1.92140 0.00118 0.00000 0.00182 0.00183 1.92322 A60 1.87867 -0.00111 0.00000 -0.00247 -0.00249 1.87618 A61 1.81169 -0.00318 0.00000 -0.00344 -0.00348 1.80822 A62 1.89799 0.00181 0.00000 0.00738 0.00738 1.90537 A63 1.96246 0.00008 0.00000 -0.00464 -0.00461 1.95785 A64 1.92129 0.00229 0.00000 0.00548 0.00546 1.92675 A65 1.96053 0.00191 0.00000 0.00575 0.00578 1.96631 A66 1.90744 -0.00274 0.00000 -0.00968 -0.00968 1.89776 A67 2.38140 -0.00753 0.00000 -0.00834 -0.00862 2.37278 A68 2.11662 0.00597 0.00000 0.00829 0.00849 2.12512 A69 2.20832 -0.00957 0.00000 -0.01324 -0.01337 2.19494 A70 1.95659 0.00364 0.00000 0.00521 0.00512 1.96171 A71 1.90322 0.00061 0.00000 -0.00163 -0.00169 1.90153 A72 2.21122 -0.01346 0.00000 -0.02519 -0.02506 2.18616 A73 2.16870 0.01286 0.00000 0.02685 0.02677 2.19547 A74 1.77384 0.00311 0.00000 0.00836 0.00836 1.78220 A75 1.89096 -0.00153 0.00000 -0.00455 -0.00460 1.88637 A76 1.96470 -0.00252 0.00000 -0.00802 -0.00813 1.95657 A77 1.92965 0.00141 0.00000 0.00530 0.00524 1.93489 A78 1.97951 0.00188 0.00000 0.01047 0.01055 1.99006 A79 1.91947 -0.00210 0.00000 -0.01060 -0.01068 1.90879 A80 1.82082 -0.00669 0.00000 -0.01105 -0.01100 1.80982 A81 1.97325 0.00401 0.00000 0.00927 0.00928 1.98253 A82 1.90088 0.00172 0.00000 0.00429 0.00423 1.90511 A83 1.96907 0.00150 0.00000 0.00053 0.00053 1.96960 A84 1.90668 0.00152 0.00000 0.00141 0.00143 1.90811 A85 1.89113 -0.00203 0.00000 -0.00438 -0.00440 1.88673 A86 1.80692 -0.00110 0.00000 -0.00055 -0.00053 1.80639 A87 1.89744 0.00086 0.00000 0.00509 0.00502 1.90246 A88 1.96164 -0.00128 0.00000 -0.00865 -0.00861 1.95302 A89 1.93365 0.00282 0.00000 0.00936 0.00943 1.94309 A90 1.95831 0.00076 0.00000 0.00250 0.00238 1.96069 A91 1.90389 -0.00189 0.00000 -0.00697 -0.00697 1.89692 A92 1.71894 0.00699 0.00000 0.03519 0.03556 1.75450 A93 2.27804 0.01144 0.00000 0.03205 0.03229 2.31033 D1 3.09912 -0.00131 0.00000 -0.00659 -0.00659 3.09253 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0.00965 -2.82740 D39 -0.72744 -0.00475 0.00000 -0.02027 -0.02026 -0.74770 D40 -0.58665 0.00095 0.00000 0.00181 0.00182 -0.58483 D41 1.43954 0.00135 0.00000 0.00855 0.00862 1.44815 D42 -2.73405 -0.00478 0.00000 -0.02133 -0.02129 -2.75534 D43 3.14159 -0.00386 0.00000 -0.01993 -0.01996 3.12163 D44 -1.05513 0.00052 0.00000 0.00401 0.00397 -1.05116 D45 0.98137 -0.00240 0.00000 -0.00882 -0.00886 0.97251 D46 1.09889 -0.00372 0.00000 -0.02261 -0.02254 1.07635 D47 -3.09783 0.00066 0.00000 0.00133 0.00140 -3.09644 D48 -1.06133 -0.00226 0.00000 -0.01150 -0.01144 -1.07277 D49 -0.95008 0.00032 0.00000 -0.00532 -0.00535 -0.95543 D50 1.13638 0.00470 0.00000 0.01862 0.01859 1.15497 D51 -3.11031 0.00178 0.00000 0.00579 0.00576 -3.10455 D52 -2.11729 0.00035 0.00000 0.01472 0.01489 -2.10240 D53 1.20313 0.00127 0.00000 0.02054 0.02070 1.22383 D54 1.98156 0.00230 0.00000 0.00807 0.00800 1.98955 D55 -0.98121 0.00322 0.00000 0.01388 0.01381 -0.96741 D56 -0.02736 -0.00054 0.00000 0.00131 0.00151 -0.02585 D57 -2.99013 0.00038 0.00000 0.00712 0.00732 -2.98281 D58 3.05490 0.00219 0.00000 0.01419 0.01421 3.06911 D59 -1.14636 0.00220 0.00000 0.01420 0.01424 -1.13212 D60 0.97080 0.00217 0.00000 0.01406 0.01409 0.98489 D61 0.95378 -0.00045 0.00000 -0.00293 -0.00296 0.95082 D62 3.03570 -0.00045 0.00000 -0.00291 -0.00293 3.03277 D63 -1.13032 -0.00048 0.00000 -0.00305 -0.00308 -1.13340 D64 -1.06722 -0.00079 0.00000 -0.00281 -0.00282 -1.07004 D65 1.01470 -0.00078 0.00000 -0.00280 -0.00279 1.01191 D66 3.13186 -0.00081 0.00000 -0.00294 -0.00294 3.12893 D67 -3.00139 0.00193 0.00000 0.00912 0.00923 -2.99216 D68 0.10079 0.00078 0.00000 0.00153 0.00168 0.10247 D69 -0.01437 -0.00014 0.00000 0.00152 0.00156 -0.01280 D70 3.08781 -0.00129 0.00000 -0.00608 -0.00598 3.08183 D71 -2.99316 0.00034 0.00000 -0.00268 -0.00273 -2.99590 D72 1.24488 -0.00149 0.00000 -0.01055 -0.01057 1.23431 D73 -0.86994 0.00067 0.00000 -0.00043 -0.00045 -0.87039 D74 0.31279 0.00132 0.00000 0.00228 0.00224 0.31503 D75 -1.73236 -0.00051 0.00000 -0.00560 -0.00559 -1.73795 D76 2.43601 0.00165 0.00000 0.00453 0.00453 2.44054 D77 -0.28955 -0.00104 0.00000 -0.00458 -0.00462 -0.29417 D78 1.74893 0.00193 0.00000 0.00709 0.00706 1.75600 D79 -2.41807 -0.00321 0.00000 -0.01385 -0.01381 -2.43188 D80 2.88983 0.00014 0.00000 0.00265 0.00256 2.89239 D81 -1.35488 0.00311 0.00000 0.01432 0.01425 -1.34063 D82 0.76130 -0.00203 0.00000 -0.00663 -0.00662 0.75468 D83 0.94723 -0.00341 0.00000 -0.01433 -0.01414 0.93309 D84 -2.23886 -0.00480 0.00000 -0.02306 -0.02285 -2.26171 D85 0.46168 0.00123 0.00000 0.00516 0.00517 0.46685 D86 2.60472 0.00017 0.00000 0.00021 0.00021 2.60493 D87 -1.59116 0.00124 0.00000 0.00431 0.00433 -1.58683 D88 -1.54431 -0.00008 0.00000 0.00004 0.00003 -1.54427 D89 0.59873 -0.00114 0.00000 -0.00491 -0.00493 0.59380 D90 2.68604 -0.00007 0.00000 -0.00081 -0.00080 2.68523 D91 2.57576 0.00046 0.00000 0.00346 0.00345 2.57921 D92 -1.56439 -0.00060 0.00000 -0.00150 -0.00151 -1.56590 D93 0.52292 0.00047 0.00000 0.00261 0.00261 0.52553 D94 -0.47715 0.00047 0.00000 -0.00124 -0.00120 -0.47835 D95 1.55168 0.00192 0.00000 0.00798 0.00799 1.55967 D96 -2.60166 0.00136 0.00000 0.00344 0.00347 -2.59820 D97 -2.62118 -0.00053 0.00000 -0.00246 -0.00245 -2.62363 D98 -0.59235 0.00093 0.00000 0.00675 0.00674 -0.58561 D99 1.53749 0.00036 0.00000 0.00222 0.00221 1.53971 D100 1.56356 0.00027 0.00000 0.00161 0.00163 1.56519 D101 -2.69080 0.00172 0.00000 0.01083 0.01082 -2.67998 D102 -0.56096 0.00116 0.00000 0.00629 0.00630 -0.55466 D103 0.29564 0.00267 0.00000 0.02480 0.02502 0.32066 D104 -3.10745 -0.00184 0.00000 -0.01066 -0.01080 -3.11824 D105 0.04286 -0.00341 0.00000 -0.01360 -0.01359 0.02927 D106 0.09217 -0.00231 0.00000 -0.01460 -0.01467 0.07750 D107 -3.04071 -0.00388 0.00000 -0.01754 -0.01746 -3.05818 D108 -2.83198 0.00177 0.00000 0.00803 0.00825 -2.82372 D109 1.39454 -0.00129 0.00000 -0.00473 -0.00461 1.38993 D110 -0.71489 0.00132 0.00000 0.00609 0.00623 -0.70866 D111 0.24790 0.00294 0.00000 0.01314 0.01323 0.26113 D112 -1.80877 -0.00013 0.00000 0.00038 0.00037 -1.80840 D113 2.36498 0.00248 0.00000 0.01121 0.01121 2.37619 D114 -0.38844 -0.00013 0.00000 0.00804 0.00815 -0.38029 D115 1.64468 0.00233 0.00000 0.01616 0.01618 1.66086 D116 -2.51194 -0.00302 0.00000 -0.00559 -0.00548 -2.51742 D117 2.74470 0.00124 0.00000 0.01058 0.01064 2.75534 D118 -1.50537 0.00369 0.00000 0.01870 0.01867 -1.48670 D119 0.62120 -0.00166 0.00000 -0.00305 -0.00299 0.61821 D120 -1.63405 -0.00064 0.00000 -0.00813 -0.00886 -1.64291 D121 1.51751 -0.00235 0.00000 -0.01131 -0.01192 1.50558 D122 0.52071 -0.00045 0.00000 -0.00310 -0.00310 0.51761 D123 2.66639 -0.00078 0.00000 -0.00450 -0.00452 2.66187 D124 -1.51359 0.00044 0.00000 -0.00104 -0.00104 -1.51463 D125 -1.48398 -0.00085 0.00000 -0.00429 -0.00428 -1.48826 D126 0.66170 -0.00118 0.00000 -0.00569 -0.00570 0.65600 D127 2.76490 0.00003 0.00000 -0.00223 -0.00222 2.76268 D128 2.63390 -0.00057 0.00000 -0.00221 -0.00217 2.63173 D129 -1.50361 -0.00090 0.00000 -0.00361 -0.00359 -1.50719 D130 0.59959 0.00031 0.00000 -0.00015 -0.00011 0.59949 D131 -0.47911 0.00006 0.00000 -0.00276 -0.00272 -0.48184 D132 1.55215 0.00175 0.00000 0.00714 0.00720 1.55935 D133 -2.59844 0.00188 0.00000 0.00666 0.00672 -2.59172 D134 -2.62751 -0.00126 0.00000 -0.00708 -0.00709 -2.63460 D135 -0.59625 0.00043 0.00000 0.00282 0.00283 -0.59342 D136 1.53635 0.00056 0.00000 0.00234 0.00235 1.53870 D137 1.55116 -0.00072 0.00000 -0.00286 -0.00286 1.54831 D138 -2.70076 0.00097 0.00000 0.00703 0.00706 -2.69370 D139 -0.56816 0.00111 0.00000 0.00656 0.00658 -0.56158 D140 0.14483 0.00129 0.00000 0.00172 0.00129 0.14612 Item Value Threshold Converged? Maximum Force 0.082216 0.000450 NO RMS Force 0.008819 0.000300 NO Maximum Displacement 0.196108 0.001800 NO RMS Displacement 0.035657 0.001200 NO Predicted change in Energy=-2.747982D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004370 -0.023263 -0.005619 2 6 0 0.007746 -0.007302 1.528960 3 6 0 1.426912 0.014670 2.140869 4 6 0 1.371256 -0.015615 3.684850 5 6 0 2.734876 -0.247133 4.374540 6 6 0 2.572907 -0.941575 5.747975 7 6 0 3.890113 -1.229489 6.480990 8 1 0 3.690537 -1.655759 7.480411 9 1 0 4.520030 -1.958134 5.939895 10 1 0 4.486587 -0.311042 6.628221 11 1 0 1.952510 -0.296548 6.402257 12 1 0 2.013606 -1.885579 5.609449 13 1 0 3.316418 -0.940924 3.740249 14 7 0 3.519374 0.982271 4.534868 15 6 0 4.763278 1.121792 3.976824 16 6 0 5.402399 2.401285 4.489288 17 6 0 4.203643 3.177705 5.060943 18 6 0 3.200092 2.077881 5.449439 19 1 0 3.376081 1.745339 6.490480 20 1 0 2.150690 2.407058 5.355023 21 1 0 4.471862 3.827165 5.912621 22 1 0 3.775415 3.823912 4.271873 23 1 0 6.117301 2.128452 5.288874 24 1 0 5.940447 2.937607 3.688800 25 8 0 5.327349 0.337035 3.222696 26 1 0 0.875096 0.891590 4.077801 27 1 0 0.704670 -0.853264 3.956294 28 1 0 1.925240 -0.920519 1.824127 29 7 0 2.201127 1.141668 1.630445 30 6 0 3.297329 0.959804 0.834046 31 6 0 3.895377 2.315300 0.501201 32 6 0 2.703666 3.259220 0.732011 33 6 0 1.884704 2.551361 1.826659 34 1 0 2.214082 2.856802 2.835570 35 1 0 0.802476 2.747189 1.733618 36 1 0 3.000403 4.284767 1.014129 37 1 0 2.102293 3.318033 -0.194854 38 1 0 4.706876 2.520239 1.226118 39 1 0 4.302945 2.348877 -0.523210 40 8 0 3.721457 -0.128025 0.447501 41 1 0 -0.573033 0.863025 1.891223 42 1 0 -0.520101 -0.908767 1.893622 43 1 0 -1.027162 -0.089302 -0.394964 44 1 0 0.455149 0.893150 -0.427817 45 1 0 0.567195 -0.889714 -0.398425 46 1 0 4.933429 -0.465129 1.695902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534666 0.000000 3 C 2.575360 1.545623 0.000000 4 C 3.935479 2.550900 1.545280 0.000000 5 C 5.166389 3.948682 2.601653 1.545553 0.000000 6 C 6.367459 5.025238 3.903707 2.560831 1.547517 7 C 7.657027 6.410079 5.143144 3.954305 2.595520 8 H 8.502560 7.190281 6.035316 4.740825 3.541744 9 H 7.712591 6.604757 5.281282 4.332827 2.926540 10 H 8.011299 6.793728 5.440958 4.296044 2.855110 11 H 6.703045 5.254979 4.304943 2.793042 2.173976 12 H 6.247739 4.919532 3.998275 2.759251 2.174796 13 H 5.083629 4.087635 2.653565 2.154743 1.105378 14 N 5.829440 4.727184 3.323534 2.516489 1.467166 15 C 6.310168 5.466442 3.965828 3.589534 2.479223 16 C 7.431106 6.608110 5.197643 4.768504 3.760713 17 C 7.317796 6.342296 5.122680 4.484789 3.789187 18 C 6.662215 5.468932 4.283414 3.292589 2.603368 19 H 7.529654 6.247729 5.070856 3.871930 2.976287 20 H 6.264953 5.006007 4.071628 3.044066 2.889178 21 H 8.355229 7.338117 6.167086 5.416980 4.688573 22 H 6.878842 6.033001 4.956507 4.567990 4.203173 23 H 8.368360 7.484989 6.031397 5.449298 4.233226 24 H 7.592924 6.966660 5.595681 5.440500 4.570393 25 O 6.235859 5.593343 4.060502 3.998576 2.896362 26 H 4.274277 2.838467 2.196633 1.106168 2.200802 27 H 4.108050 2.663326 2.137922 1.104389 2.159644 28 H 2.800496 2.144265 1.106000 2.141971 2.759269 29 N 2.976493 2.478175 1.459475 2.499714 3.121493 30 C 3.537659 3.498508 2.469721 3.576070 3.782612 31 C 4.567897 4.643753 3.751630 4.684012 4.787022 32 C 4.313351 4.309673 3.760597 4.606421 5.056036 33 C 3.677171 3.187217 2.596748 3.210274 3.878925 34 H 4.609768 3.844248 3.029844 3.111656 3.503436 35 H 3.367094 2.874143 2.832390 3.429854 4.435606 36 H 5.345580 5.257652 4.688192 5.317908 5.648095 37 H 3.949855 4.291447 4.101701 5.167177 5.830089 38 H 5.486359 5.344343 4.227624 4.858217 4.632461 39 H 4.936871 5.311470 4.562609 5.647423 5.760735 40 O 3.746068 3.869855 2.855310 4.002063 4.050823 41 H 2.171845 1.107252 2.186735 2.787358 4.282707 42 H 2.160163 1.106453 2.169038 2.753806 4.145792 43 H 1.104540 2.186147 3.530402 4.733151 6.076677 44 H 1.105109 2.199991 2.883436 4.310352 5.436915 45 H 1.105353 2.192361 2.829318 4.252493 5.281378 46 H 5.233167 4.949731 3.567053 4.104516 3.472212 6 7 8 9 10 6 C 0.000000 7 C 1.534677 0.000000 8 H 2.181854 1.104708 0.000000 9 H 2.204884 1.104764 1.775578 0.000000 10 H 2.198766 1.104990 1.779941 1.785448 0.000000 11 H 1.108619 2.151948 2.455730 3.093025 2.544172 12 H 1.105962 2.170557 2.522977 2.529155 3.103659 13 H 2.140975 2.814970 3.826195 2.705891 3.179061 14 N 2.463455 2.969296 3.957869 3.409017 2.643915 15 C 3.491731 3.544260 4.597900 3.660431 3.026462 16 C 4.556866 4.408673 5.323241 4.678394 3.573578 17 C 4.483277 4.640925 5.429501 5.220105 3.835071 18 C 3.098322 3.532551 4.278487 4.274600 2.958301 19 H 2.901018 3.018926 3.556166 3.915032 2.341131 20 H 3.397944 4.185435 4.836827 5.001075 3.803356 21 H 5.135564 5.121642 5.755944 5.785564 4.199649 22 H 5.131741 5.516358 6.350489 6.063728 4.812066 23 H 4.711535 4.202055 5.001227 4.435683 3.225555 24 H 5.534309 5.418937 6.366901 5.572548 4.616018 25 O 3.949535 3.890517 4.977803 3.647292 3.567139 26 H 3.005419 4.400525 5.098378 4.987371 4.581903 27 H 2.590025 4.081994 4.688155 4.439863 4.662198 28 H 3.976997 5.063848 5.970796 4.974850 5.478255 29 N 4.629491 5.657106 6.653274 5.792880 5.684318 30 C 5.318528 6.085423 7.153318 6.006585 6.049947 31 C 6.315441 6.951505 8.032474 6.944913 6.692352 32 C 6.543980 7.389649 8.406654 7.592234 7.119752 33 C 5.296314 6.322917 7.275012 6.648248 6.165885 34 H 4.799846 5.726773 6.642113 6.175584 5.439091 35 H 5.732056 6.919899 7.794388 7.324824 6.847086 36 H 7.064467 7.815699 8.807890 8.096064 7.405959 37 H 7.326866 8.273037 9.282824 8.445031 8.087607 38 H 6.081544 6.507014 7.588682 6.504647 6.103064 39 H 7.290259 7.876163 8.970513 7.769762 7.632291 40 O 5.484164 6.135524 7.196996 5.844092 6.230587 41 H 5.294153 6.735298 7.467351 7.091543 7.029747 42 H 4.942046 6.371561 7.035601 6.548009 6.916692 43 H 7.170953 8.529850 9.313001 8.625214 8.931725 44 H 6.781706 8.002261 8.916544 8.074704 8.215245 45 H 6.465587 7.647456 8.509886 7.545909 8.066613 46 H 4.713636 4.956795 6.035141 4.517902 4.954915 11 12 13 14 15 11 H 0.000000 12 H 1.776879 0.000000 13 H 3.059698 2.466496 0.000000 14 N 2.752740 3.412716 2.090763 0.000000 15 C 3.974271 4.389811 2.530646 1.370466 0.000000 16 C 4.779067 5.578161 4.010329 2.358275 1.519275 17 C 4.351684 5.543822 4.415258 2.359006 2.390666 18 C 2.846442 4.140335 3.471029 1.462444 2.350798 19 H 2.490710 3.976949 3.844910 2.104096 2.937957 20 H 2.906107 4.302355 3.895561 2.139151 3.221329 21 H 4.857147 6.226587 5.365531 3.301342 3.339353 22 H 4.983944 6.123019 4.816322 2.865248 2.892124 23 H 4.946284 5.749393 4.434439 2.937938 2.137338 24 H 5.807430 6.509386 4.683074 3.225022 2.183087 25 O 4.679804 4.649462 2.438213 2.325273 1.225858 26 H 2.824109 3.369692 3.071173 2.685022 3.896300 27 H 2.801745 2.347746 2.622133 3.409764 4.513709 28 H 4.620537 3.907405 2.367977 3.675594 4.106045 29 N 4.990037 5.003186 3.167387 3.193565 3.474265 30 C 5.864464 5.705141 3.472628 3.707546 3.471643 31 C 6.739358 6.876238 4.629213 4.264835 3.775933 32 C 6.734939 7.122819 5.202515 4.506839 4.397660 33 C 5.389923 5.832028 4.231746 3.531088 3.866920 34 H 4.767944 5.497706 4.056637 2.846975 3.288027 35 H 5.690615 6.160474 4.893735 4.282928 4.833409 36 H 7.149716 7.756539 5.902494 4.855040 4.678643 37 H 7.523929 7.795857 5.924344 5.462067 5.413614 38 H 6.504862 6.773369 4.498208 3.837100 3.086296 39 H 7.777205 7.796230 5.474770 5.297712 4.686999 40 O 6.214233 5.714146 3.415706 4.240302 3.886329 41 H 5.298340 5.298182 4.669149 4.873487 5.735234 42 H 5.178456 4.602304 4.257926 5.183586 6.031334 43 H 7.424527 6.966050 6.057386 6.791354 7.355846 44 H 7.092770 6.826325 5.378053 5.833152 6.165478 45 H 6.965646 6.259266 4.968850 6.046245 6.387181 46 H 5.573515 5.085164 2.649615 3.486294 2.783860 16 17 18 19 20 16 C 0.000000 17 C 1.538386 0.000000 18 C 2.424176 1.538718 0.000000 19 H 2.922498 2.186345 1.106943 0.000000 20 H 3.364987 2.212464 1.103865 1.796864 0.000000 21 H 2.219213 1.104127 2.211771 2.422531 2.777672 22 H 2.172144 1.106161 2.183181 3.066292 2.412554 23 H 1.106734 2.194305 2.922061 3.017435 3.976934 24 H 1.103594 2.226413 3.368757 3.980815 4.173733 25 O 2.423018 3.565287 3.537534 4.058223 4.350054 26 H 4.790091 4.155973 2.948607 3.578384 2.356921 27 H 5.739758 5.450850 4.128949 4.506803 3.831072 28 H 5.498009 5.697678 4.874273 5.566560 4.857038 29 N 4.473004 4.463612 4.056987 5.036356 3.933985 30 C 4.457576 4.858719 4.749885 5.711262 4.883499 31 C 4.264194 4.650808 5.002484 6.038707 5.158676 32 C 4.704927 4.582164 4.888366 5.991990 4.733307 33 C 4.414328 4.028693 3.883163 4.962368 3.541316 34 H 3.620447 3.002268 2.900214 3.992988 2.560064 35 H 5.373328 4.777486 4.472568 5.500444 3.879167 36 H 4.625345 4.364639 4.958043 6.048160 4.805326 37 H 5.802785 5.662045 5.882277 6.984954 5.624353 38 H 3.338590 3.923186 4.505831 5.484978 4.857443 39 H 5.131928 5.646201 6.079660 7.100365 6.260129 40 O 5.055592 5.695980 5.491559 6.336116 5.742623 41 H 6.694921 6.182354 5.326655 6.125940 4.669113 42 H 7.264291 7.003208 5.950104 6.584498 5.487177 43 H 8.449745 8.234170 7.531494 8.376382 7.028008 44 H 7.136363 7.028292 6.593970 7.557837 6.213535 45 H 7.622310 7.718312 7.066561 7.892424 6.817501 46 H 4.029798 5.012617 4.853905 5.504496 5.420541 21 22 23 24 25 21 H 0.000000 22 H 1.782443 0.000000 23 H 2.445845 3.064850 0.000000 24 H 2.809526 2.410990 1.801734 0.000000 25 O 4.488714 3.958229 2.846452 2.712216 0.000000 26 H 4.992083 4.128925 5.520619 5.476796 4.567416 27 H 6.318652 5.604019 6.321627 6.469592 4.829506 28 H 6.763252 5.650153 6.234907 5.872311 3.887388 29 N 5.541224 4.080436 5.449245 4.630847 3.599439 30 C 5.949220 4.500037 5.400322 4.364333 3.196009 31 C 5.648145 4.063037 5.281446 3.838016 3.656584 32 C 5.503435 3.741409 5.804872 4.395769 4.650418 33 C 5.001614 3.342640 5.484583 4.479487 4.324807 34 H 3.937946 2.331529 4.667366 3.823654 4.023868 35 H 5.665228 4.054681 6.424176 5.500704 5.338601 36 H 5.135155 3.380225 5.712984 4.196732 5.086947 37 H 6.570793 4.796550 6.899758 5.473474 5.564798 38 H 4.870995 3.441483 4.318424 2.785803 3.022861 39 H 6.605588 5.044486 6.092684 4.557307 4.373640 40 O 6.787795 5.499684 5.854113 4.982774 3.239888 41 H 7.099911 5.774370 7.609593 7.068281 6.071572 42 H 7.968757 6.819514 8.050312 7.730196 6.124633 43 H 9.239242 7.756117 9.395094 8.624783 7.324550 44 H 8.058758 6.457602 8.140423 7.156455 6.113415 45 H 8.793445 7.370389 8.500492 7.760518 6.105448 46 H 6.034696 5.135415 4.586683 4.069931 1.769107 26 27 28 29 30 26 H 0.000000 27 H 1.757363 0.000000 28 H 3.076620 2.457732 0.000000 29 N 2.794718 3.410090 2.089556 0.000000 30 C 4.048927 4.444944 2.529527 1.367108 0.000000 31 C 4.892966 5.670809 4.012742 2.350125 1.518491 32 C 4.488168 5.595043 4.389634 2.354518 2.377007 33 C 2.973514 4.185605 3.472118 1.458031 2.348157 34 H 2.682923 4.159198 3.921046 2.096229 2.962790 35 H 2.990604 4.232389 3.836779 2.131798 3.198166 36 H 5.041494 6.350282 5.376530 3.301175 3.343048 37 H 5.064506 6.048562 4.698187 2.842190 2.836898 38 H 5.046497 5.903561 4.464743 2.888376 2.139042 39 H 5.919725 6.577784 4.674658 3.242410 2.186991 40 O 4.724454 4.683866 2.397821 2.307137 1.229908 41 H 2.622788 2.973666 3.070325 2.800287 4.013314 42 H 3.155709 2.399533 2.446356 3.417400 4.380300 43 H 4.958463 4.745136 3.785757 4.004923 4.616525 44 H 4.525147 4.725744 3.243735 2.710469 3.110422 45 H 4.827468 4.357041 2.604798 3.303417 3.520416 46 H 4.897367 4.810657 3.045164 3.170420 2.334536 31 32 33 34 35 31 C 0.000000 32 C 1.537672 0.000000 33 C 2.419787 1.539487 0.000000 34 H 2.927329 2.196951 1.104393 0.000000 35 H 3.357293 2.209053 1.103732 1.794142 0.000000 36 H 2.223258 1.104260 2.215781 2.444388 2.777174 37 H 2.169128 1.106430 2.172935 3.067361 2.394659 38 H 1.107264 2.191594 2.885528 2.986240 3.943780 39 H 1.103022 2.227554 3.377984 3.987824 4.183923 40 O 2.450095 3.548277 3.529142 4.109044 4.294345 41 H 4.899791 4.221644 2.982469 3.554567 2.338148 42 H 5.641798 5.395751 4.214268 4.747897 3.891121 43 H 5.551271 5.138263 4.515271 5.442567 3.990503 44 H 3.836764 3.464003 3.142604 4.195172 2.868780 45 H 4.707254 4.801672 4.304397 5.216066 4.222325 46 H 3.199320 4.446539 4.290808 4.441724 5.233086 36 37 38 39 40 36 H 0.000000 37 H 1.789641 0.000000 38 H 2.463848 3.072375 0.000000 39 H 2.794226 2.426922 1.803518 0.000000 40 O 4.507074 3.861299 2.930972 2.723132 0.000000 41 H 5.024645 4.187619 5.573703 5.640249 4.637797 42 H 6.335633 5.394861 6.286885 6.301991 4.548806 43 H 6.110589 4.630709 6.505136 5.862696 4.822927 44 H 4.478906 2.940649 4.843563 4.115067 3.532386 45 H 5.889912 4.483649 5.603917 4.945692 3.353376 46 H 5.173289 5.089461 3.030586 3.638764 1.772293 41 42 43 44 45 41 H 0.000000 42 H 1.772584 0.000000 43 H 2.517897 2.483195 0.000000 44 H 2.536930 3.096304 1.778633 0.000000 45 H 3.100758 2.536938 1.783997 1.786623 0.000000 46 H 5.667739 5.475116 6.327844 5.139076 4.861119 46 46 H 0.000000 Stoichiometry C15H27N2O2(1+) Framework group C1[X(C15H27N2O2)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.953493 1.680478 -0.126817 2 6 0 -2.589746 2.089341 -0.699726 3 6 0 -1.399536 1.362649 -0.033191 4 6 0 -0.051988 1.844664 -0.616000 5 6 0 1.195095 1.360155 0.157800 6 6 0 2.377070 2.349298 0.018726 7 6 0 3.644370 1.946931 0.785071 8 1 0 4.463068 2.659206 0.578241 9 1 0 3.489100 1.943352 1.878864 10 1 0 3.999807 0.942820 0.491082 11 1 0 2.641556 2.439627 -1.054085 12 1 0 2.047660 3.351569 0.350531 13 1 0 0.933155 1.335249 1.231406 14 7 0 1.631872 0.014587 -0.231104 15 6 0 1.696812 -1.012210 0.674241 16 6 0 2.377399 -2.207556 0.029148 17 6 0 2.297664 -1.878321 -1.471478 18 6 0 2.241645 -0.341153 -1.511872 19 1 0 3.263893 0.081044 -1.557495 20 1 0 1.661666 0.040889 -2.369886 21 1 0 3.142901 -2.287322 -2.052331 22 1 0 1.367810 -2.305455 -1.891622 23 1 0 3.428099 -2.229583 0.376143 24 1 0 1.884202 -3.155603 0.304617 25 8 0 1.325173 -0.992429 1.842239 26 1 0 0.023500 1.593318 -1.690585 27 1 0 -0.071747 2.948128 -0.575353 28 1 0 -1.404894 1.654217 1.033671 29 7 0 -1.557915 -0.086021 -0.112803 30 6 0 -1.755446 -0.850715 1.003086 31 6 0 -1.848363 -2.309326 0.591216 32 6 0 -2.236310 -2.201474 -0.892799 33 6 0 -1.601177 -0.872291 -1.339898 34 1 0 -0.570527 -1.022965 -1.706973 35 1 0 -2.188004 -0.371507 -2.129248 36 1 0 -1.903448 -3.061496 -1.500215 37 1 0 -3.337138 -2.127494 -0.975821 38 1 0 -0.844663 -2.762985 0.704420 39 1 0 -2.573947 -2.868638 1.205508 40 8 0 -1.848760 -0.420201 2.151400 41 1 0 -2.578231 1.909068 -1.792144 42 1 0 -2.460064 3.179453 -0.561611 43 1 0 -4.766779 2.260753 -0.597832 44 1 0 -4.170236 0.611267 -0.303101 45 1 0 -4.000534 1.860610 0.962745 46 1 0 -0.169174 -0.579261 2.694272 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5118878 0.3177190 0.2569916 Standard basis: 6-31G(d) (6D, 7F) There are 339 symmetry adapted cartesian basis functions of A symmetry. There are 339 symmetry adapted basis functions of A symmetry. 339 basis functions, 640 primitive gaussians, 339 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1664.2831897401 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 339 RedAO= T EigKep= 2.30D-03 NBF= 339 NBsUse= 339 1.00D-06 EigRej= -1.00D+00 NBFU= 339 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134864/Gau-1891055.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999990 0.002498 -0.003671 0.000266 Ang= 0.51 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -847.526347204 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.0102 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 -0.000649189 -0.000468837 -0.005617146 2 6 -0.006941122 0.002177630 -0.002959342 3 6 -0.013366778 -0.012602975 0.008280039 4 6 -0.003748536 0.003454003 0.002023494 5 6 -0.005654914 -0.013271493 0.005240017 6 6 -0.004203346 0.002439734 0.009389663 7 6 0.004990793 -0.003423706 0.002082270 8 1 0.000563086 0.002897737 -0.006120838 9 1 -0.003245392 0.004486452 0.001458724 10 1 -0.002646521 -0.005562055 -0.000027018 11 1 0.000349342 -0.004935198 -0.004653584 12 1 0.002546534 0.006427315 -0.000794129 13 1 0.001028651 0.008874479 0.003145080 14 7 0.023802794 -0.001575497 -0.023527615 15 6 -0.039474426 0.022083475 0.030290523 16 6 0.002631841 0.002506304 0.003021772 17 6 0.000200585 0.009330993 -0.001166512 18 6 -0.003193538 0.003478052 0.012798764 19 1 -0.004277467 0.002309238 -0.004862938 20 1 0.005966448 -0.004136723 0.000611187 21 1 -0.002487743 -0.005182932 -0.005692519 22 1 0.001840121 -0.003190377 0.005574934 23 1 -0.001105260 0.001726587 -0.006525326 24 1 -0.000903955 -0.005630416 0.006158974 25 8 0.021627977 -0.041464838 -0.059868210 26 1 0.002863421 -0.004137918 -0.001654305 27 1 0.004138551 0.004026255 -0.001500203 28 1 0.001880310 0.010612126 -0.002387845 29 7 0.025048935 -0.014792787 -0.023495688 30 6 -0.030128615 0.056039031 0.024087487 31 6 -0.001346260 0.004079198 -0.001215759 32 6 -0.000572197 0.007750496 -0.006169263 33 6 -0.005404381 0.010182507 0.005181030 34 1 -0.003613682 -0.000837500 -0.003584981 35 1 0.006630997 -0.003295503 0.001913379 36 1 -0.002981207 -0.007332047 -0.001575413 37 1 0.003731747 0.001026568 0.006357622 38 1 -0.001158882 -0.002308159 -0.006241592 39 1 -0.000708355 -0.001958523 0.007945231 40 8 0.050658704 -0.059670190 0.023914617 41 1 0.002546442 -0.005094489 -0.000483946 42 1 0.004842651 0.005560413 0.000409968 43 1 0.006161682 0.000318842 0.002913717 44 1 -0.002550361 -0.005087597 0.001688127 45 1 -0.002993018 0.004946218 0.001834864 46 1 -0.030696470 0.029226106 0.003802690 ------------------------------------------------------------------- Cartesian Forces: Max 0.059868210 RMS 0.014045958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051436508 RMS 0.006265322 Search for a local minimum. Step number 2 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.11D-02 DEPred=-2.75D-02 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 3.29D-01 DXNew= 5.0454D-01 9.8605D-01 Trust test= 1.13D+00 RLast= 3.29D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.06976001 RMS(Int)= 0.01392260 Iteration 2 RMS(Cart)= 0.02914885 RMS(Int)= 0.00067076 Iteration 3 RMS(Cart)= 0.00030375 RMS(Int)= 0.00065553 Iteration 4 RMS(Cart)= 0.00000026 RMS(Int)= 0.00065553 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90010 -0.00082 -0.00199 0.00000 -0.00199 2.89810 R2 2.08728 -0.00680 -0.03827 0.00000 -0.03827 2.04901 R3 2.08835 -0.00590 -0.03367 0.00000 -0.03367 2.05469 R4 2.08881 -0.00605 -0.03386 0.00000 -0.03386 2.05496 R5 2.92080 0.00046 0.00854 0.00000 0.00854 2.92934 R6 2.09240 -0.00550 -0.03034 0.00000 -0.03034 2.06206 R7 2.09089 -0.00671 -0.03770 0.00000 -0.03770 2.05319 R8 2.92016 -0.00041 0.00114 0.00000 0.00126 2.92141 R9 2.09004 -0.00744 -0.03938 0.00000 -0.03938 2.05065 R10 2.75801 0.00527 0.01252 0.00000 0.01327 2.77128 R11 2.92067 0.00086 0.00055 0.00000 -0.00090 2.91977 R12 2.09035 -0.00526 -0.02849 0.00000 -0.02849 2.06187 R13 2.08699 -0.00592 -0.03257 0.00000 -0.03257 2.05442 R14 2.92438 0.00031 0.00763 0.00000 0.00763 2.93201 R15 2.08886 -0.00683 -0.03720 0.00000 -0.03720 2.05166 R16 2.77254 0.00107 0.00439 0.00000 0.00362 2.77616 R17 2.90012 -0.00124 -0.00595 0.00000 -0.00595 2.89416 R18 2.09499 -0.00581 -0.03135 0.00000 -0.03135 2.06363 R19 2.08997 -0.00668 -0.03729 0.00000 -0.03729 2.05267 R20 2.08760 -0.00676 -0.03822 0.00000 -0.03822 2.04937 R21 2.08770 -0.00553 -0.03046 0.00000 -0.03046 2.05724 R22 2.08813 -0.00605 -0.03519 0.00000 -0.03519 2.05293 R23 2.58981 -0.01686 -0.04555 0.00000 -0.04722 2.54259 R24 2.76362 0.00591 0.02578 0.00000 0.02573 2.78935 R25 2.87101 0.00144 0.01077 0.00000 0.01069 2.88170 R26 2.31654 0.04131 0.07256 0.00000 0.07171 2.38825 R27 2.90713 0.00032 0.00685 0.00000 0.00710 2.91423 R28 2.09142 -0.00585 -0.03304 0.00000 -0.03304 2.05839 R29 2.08549 -0.00764 -0.04423 0.00000 -0.04423 2.04126 R30 2.90776 -0.00060 -0.00442 0.00000 -0.00436 2.90339 R31 2.08650 -0.00804 -0.04477 0.00000 -0.04477 2.04173 R32 2.09034 -0.00655 -0.03629 0.00000 -0.03629 2.05406 R33 2.09182 -0.00595 -0.03082 0.00000 -0.03082 2.06100 R34 2.08600 -0.00696 -0.03865 0.00000 -0.03865 2.04735 R35 3.34313 -0.03821 -0.33958 0.00000 -0.33925 3.00388 R36 2.58346 -0.02212 -0.06005 0.00000 -0.05856 2.52490 R37 2.75528 0.00723 0.02464 0.00000 0.02463 2.77991 R38 2.86953 0.00030 0.00895 0.00000 0.00906 2.87859 R39 2.32419 0.05144 0.08677 0.00000 0.08754 2.41173 R40 2.90578 -0.00079 0.00259 0.00000 0.00218 2.90796 R41 2.09243 -0.00536 -0.03020 0.00000 -0.03020 2.06222 R42 2.08441 -0.00770 -0.04535 0.00000 -0.04535 2.03906 R43 2.90921 0.00027 0.00347 0.00000 0.00372 2.91293 R44 2.08675 -0.00801 -0.04401 0.00000 -0.04401 2.04274 R45 2.09085 -0.00730 -0.04010 0.00000 -0.04010 2.05075 R46 2.08700 -0.00459 -0.02531 0.00000 -0.02531 2.06169 R47 2.08575 -0.00725 -0.03950 0.00000 -0.03950 2.04625 R48 3.34915 -0.04565 -0.38778 0.00000 -0.38668 2.96247 A1 1.93387 -0.00106 -0.00607 0.00000 -0.00605 1.92782 A2 1.95250 0.00097 0.01005 0.00000 0.01003 1.96253 A3 1.94162 0.00047 0.00438 0.00000 0.00436 1.94597 A4 1.87115 -0.00000 -0.00282 0.00000 -0.00279 1.86835 A5 1.87905 0.00017 -0.00117 0.00000 -0.00116 1.87789 A6 1.88237 -0.00058 -0.00497 0.00000 -0.00502 1.87735 A7 1.98018 0.00299 0.02730 0.00000 0.02728 2.00746 A8 1.91153 -0.00020 0.00433 0.00000 0.00423 1.91576 A9 1.89656 0.00100 0.00989 0.00000 0.01035 1.90692 A10 1.91868 -0.00073 -0.00559 0.00000 -0.00611 1.91257 A11 1.89561 -0.00333 -0.03353 0.00000 -0.03376 1.86185 A12 1.85703 0.00010 -0.00424 0.00000 -0.00469 1.85234 A13 1.94144 0.00186 0.01630 0.00000 0.01484 1.95628 A14 1.86325 0.00139 0.01643 0.00000 0.01668 1.87994 A15 1.93863 -0.00100 0.00593 0.00000 0.00493 1.94356 A16 1.86064 -0.00037 0.00206 0.00000 0.00147 1.86211 A17 1.96457 0.00066 0.00518 0.00000 0.00685 1.97142 A18 1.88995 -0.00261 -0.04716 0.00000 -0.04743 1.84253 A19 2.00097 -0.00277 -0.01359 0.00000 -0.01460 1.98637 A20 1.93373 0.00081 0.01170 0.00000 0.01228 1.94601 A21 1.85687 0.00113 -0.00110 0.00000 -0.00176 1.85510 A22 1.93914 0.00276 0.01976 0.00000 0.02012 1.95926 A23 1.88518 -0.00180 -0.01963 0.00000 -0.01964 1.86554 A24 1.83797 -0.00008 0.00218 0.00000 0.00226 1.84023 A25 1.95080 -0.00343 -0.01815 0.00000 -0.01805 1.93275 A26 1.87772 0.00068 0.00341 0.00000 0.00276 1.88048 A27 1.97687 0.00223 0.00960 0.00000 0.00951 1.98637 A28 1.85738 0.00199 0.01778 0.00000 0.01850 1.87589 A29 1.91241 0.00314 0.03978 0.00000 0.03945 1.95185 A30 1.88319 -0.00477 -0.05449 0.00000 -0.05440 1.82878 A31 2.00232 -0.00021 0.00604 0.00000 0.00563 2.00796 A32 1.89786 0.00025 0.00664 0.00000 0.00594 1.90381 A33 1.90159 -0.00201 -0.02652 0.00000 -0.02658 1.87501 A34 1.88344 0.00235 0.03048 0.00000 0.03013 1.91358 A35 1.91107 0.00046 -0.00444 0.00000 -0.00449 1.90658 A36 1.86246 -0.00086 -0.01238 0.00000 -0.01236 1.85009 A37 1.92777 -0.00092 -0.00776 0.00000 -0.00777 1.92001 A38 1.95971 -0.00142 -0.00862 0.00000 -0.00862 1.95109 A39 1.95090 0.00184 0.01731 0.00000 0.01736 1.96826 A40 1.86671 0.00129 0.00873 0.00000 0.00867 1.87538 A41 1.87308 -0.00041 -0.00470 0.00000 -0.00465 1.86843 A42 1.88145 -0.00036 -0.00514 0.00000 -0.00509 1.87636 A43 2.12484 0.00336 0.01762 0.00000 0.01607 2.14092 A44 2.18874 -0.00624 -0.03598 0.00000 -0.03501 2.15373 A45 1.95685 0.00271 0.01651 0.00000 0.01697 1.97382 A46 1.90733 0.00110 -0.01195 0.00000 -0.01177 1.89556 A47 2.21802 -0.00041 0.00685 0.00000 0.00511 2.22313 A48 2.15684 -0.00072 0.00451 0.00000 0.00593 2.16277 A49 1.79526 0.00011 0.01071 0.00000 0.01017 1.80542 A50 1.88370 -0.00010 -0.00224 0.00000 -0.00248 1.88122 A51 1.94949 -0.00103 -0.01580 0.00000 -0.01585 1.93364 A52 1.93831 0.00183 0.01694 0.00000 0.01721 1.95553 A53 1.98687 0.00149 0.01668 0.00000 0.01668 2.00355 A54 1.90595 -0.00220 -0.02460 0.00000 -0.02500 1.88095 A55 1.81449 -0.00228 -0.01339 0.00000 -0.01336 1.80113 A56 1.97600 0.00161 0.01232 0.00000 0.01226 1.98826 A57 1.90861 0.00068 0.00960 0.00000 0.00950 1.91811 A58 1.96505 -0.00004 -0.00655 0.00000 -0.00646 1.95859 A59 1.92322 0.00061 0.00366 0.00000 0.00373 1.92695 A60 1.87618 -0.00054 -0.00499 0.00000 -0.00511 1.87107 A61 1.80822 -0.00211 -0.00696 0.00000 -0.00716 1.80105 A62 1.90537 0.00092 0.01476 0.00000 0.01475 1.92012 A63 1.95785 -0.00041 -0.00922 0.00000 -0.00904 1.94882 A64 1.92675 0.00183 0.01092 0.00000 0.01076 1.93751 A65 1.96631 0.00161 0.01155 0.00000 0.01173 1.97804 A66 1.89776 -0.00174 -0.01937 0.00000 -0.01939 1.87837 A67 2.37278 -0.00718 -0.01725 0.00000 -0.01869 2.35409 A68 2.12512 0.00509 0.01699 0.00000 0.01841 2.14353 A69 2.19494 -0.00681 -0.02675 0.00000 -0.02772 2.16722 A70 1.96171 0.00176 0.01024 0.00000 0.00970 1.97141 A71 1.90153 0.00301 -0.00338 0.00000 -0.00384 1.89770 A72 2.18616 -0.00807 -0.05012 0.00000 -0.04879 2.13737 A73 2.19547 0.00507 0.05354 0.00000 0.05264 2.24811 A74 1.78220 0.00061 0.01673 0.00000 0.01682 1.79903 A75 1.88637 -0.00080 -0.00919 0.00000 -0.00949 1.87688 A76 1.95657 -0.00105 -0.01627 0.00000 -0.01695 1.93961 A77 1.93489 0.00117 0.01049 0.00000 0.01016 1.94506 A78 1.99006 0.00212 0.02109 0.00000 0.02149 2.01155 A79 1.90879 -0.00198 -0.02135 0.00000 -0.02178 1.88702 A80 1.80982 -0.00375 -0.02199 0.00000 -0.02166 1.78817 A81 1.98253 0.00207 0.01856 0.00000 0.01861 2.00113 A82 1.90511 0.00106 0.00846 0.00000 0.00809 1.91320 A83 1.96960 0.00097 0.00107 0.00000 0.00105 1.97066 A84 1.90811 0.00071 0.00285 0.00000 0.00296 1.91107 A85 1.88673 -0.00105 -0.00879 0.00000 -0.00890 1.87783 A86 1.80639 -0.00185 -0.00107 0.00000 -0.00097 1.80542 A87 1.90246 0.00079 0.01003 0.00000 0.00957 1.91203 A88 1.95302 -0.00074 -0.01723 0.00000 -0.01704 1.93598 A89 1.94309 0.00244 0.01886 0.00000 0.01929 1.96237 A90 1.96069 0.00080 0.00475 0.00000 0.00402 1.96471 A91 1.89692 -0.00136 -0.01394 0.00000 -0.01395 1.88297 A92 1.75450 0.00373 0.07112 0.00000 0.07336 1.82786 A93 2.31033 0.01454 0.06457 0.00000 0.06597 2.37630 D1 3.09253 -0.00096 -0.01318 0.00000 -0.01317 3.07936 D2 -1.03974 0.00005 0.00186 0.00000 0.00197 -1.03777 D3 0.98217 0.00061 0.00463 0.00000 0.00453 0.98669 D4 -1.10372 -0.00104 -0.01416 0.00000 -0.01417 -1.11790 D5 1.04719 -0.00003 0.00088 0.00000 0.00096 1.04815 D6 3.06910 0.00053 0.00365 0.00000 0.00352 3.07262 D7 1.00282 -0.00079 -0.01057 0.00000 -0.01054 0.99228 D8 -3.12944 0.00023 0.00447 0.00000 0.00459 -3.12485 D9 -1.10754 0.00079 0.00725 0.00000 0.00715 -1.10039 D10 -3.10987 0.00034 0.00890 0.00000 0.00954 -3.10033 D11 -1.08656 0.00167 0.02905 0.00000 0.02938 -1.05718 D12 0.97036 -0.00119 -0.01458 0.00000 -0.01510 0.95525 D13 1.02633 -0.00098 -0.01186 0.00000 -0.01121 1.01512 D14 3.04964 0.00035 0.00828 0.00000 0.00863 3.05827 D15 -1.17663 -0.00251 -0.03535 0.00000 -0.03585 -1.21248 D16 -0.99897 0.00120 0.01584 0.00000 0.01601 -0.98296 D17 1.02434 0.00253 0.03599 0.00000 0.03585 1.06019 D18 3.08125 -0.00032 -0.00764 0.00000 -0.00863 3.07263 D19 2.96223 -0.00298 -0.04108 0.00000 -0.04118 2.92105 D20 -1.10914 -0.00078 -0.01509 0.00000 -0.01503 -1.12417 D21 0.87980 0.00014 -0.00742 0.00000 -0.00726 0.87254 D22 0.93732 -0.00540 -0.07016 0.00000 -0.07008 0.86724 D23 -3.13405 -0.00319 -0.04416 0.00000 -0.04392 3.10521 D24 -1.14511 -0.00228 -0.03649 0.00000 -0.03616 -1.18127 D25 -1.13239 -0.00234 -0.01668 0.00000 -0.01709 -1.14948 D26 1.07943 -0.00014 0.00932 0.00000 0.00906 1.08849 D27 3.06837 0.00078 0.01699 0.00000 0.01683 3.08520 D28 -1.97831 -0.00329 -0.04462 0.00000 -0.04406 -2.02237 D29 1.10158 -0.00244 -0.03421 0.00000 -0.03455 1.06703 D30 2.11478 -0.00548 -0.07470 0.00000 -0.07335 2.04143 D31 -1.08852 -0.00463 -0.06429 0.00000 -0.06385 -1.15236 D32 0.06233 -0.00374 -0.04971 0.00000 -0.04930 0.01303 D33 -3.14096 -0.00289 -0.03930 0.00000 -0.03980 3.10243 D34 -2.65135 0.00144 0.02754 0.00000 0.02775 -2.62360 D35 -0.61836 0.00236 0.04114 0.00000 0.04174 -0.57662 D36 1.46133 -0.00177 -0.01868 0.00000 -0.01823 1.44310 D37 1.42280 0.00024 0.00570 0.00000 0.00561 1.42842 D38 -2.82740 0.00116 0.01930 0.00000 0.01961 -2.80779 D39 -0.74770 -0.00297 -0.04052 0.00000 -0.04036 -0.78807 D40 -0.58483 -0.00010 0.00364 0.00000 0.00369 -0.58114 D41 1.44815 0.00082 0.01724 0.00000 0.01768 1.46583 D42 -2.75534 -0.00332 -0.04258 0.00000 -0.04229 -2.79763 D43 3.12163 -0.00259 -0.03992 0.00000 -0.04011 3.08152 D44 -1.05116 0.00049 0.00795 0.00000 0.00770 -1.04346 D45 0.97251 -0.00148 -0.01772 0.00000 -0.01795 0.95455 D46 1.07635 -0.00276 -0.04507 0.00000 -0.04463 1.03173 D47 -3.09644 0.00032 0.00279 0.00000 0.00318 -3.09326 D48 -1.07277 -0.00165 -0.02287 0.00000 -0.02247 -1.09524 D49 -0.95543 0.00018 -0.01069 0.00000 -0.01084 -0.96627 D50 1.15497 0.00326 0.03718 0.00000 0.03696 1.19193 D51 -3.10455 0.00129 0.01151 0.00000 0.01131 -3.09324 D52 -2.10240 0.00095 0.02978 0.00000 0.03092 -2.07148 D53 1.22383 0.00186 0.04140 0.00000 0.04256 1.26639 D54 1.98955 0.00135 0.01599 0.00000 0.01565 2.00521 D55 -0.96741 0.00226 0.02761 0.00000 0.02730 -0.94011 D56 -0.02585 -0.00004 0.00301 0.00000 0.00424 -0.02162 D57 -2.98281 0.00086 0.01464 0.00000 0.01588 -2.96693 D58 3.06911 0.00172 0.02842 0.00000 0.02858 3.09769 D59 -1.13212 0.00180 0.02848 0.00000 0.02868 -1.10344 D60 0.98489 0.00164 0.02818 0.00000 0.02836 1.01326 D61 0.95082 -0.00020 -0.00593 0.00000 -0.00614 0.94467 D62 3.03277 -0.00012 -0.00587 0.00000 -0.00604 3.02673 D63 -1.13340 -0.00027 -0.00616 0.00000 -0.00636 -1.13976 D64 -1.07004 -0.00072 -0.00563 0.00000 -0.00565 -1.07569 D65 1.01191 -0.00064 -0.00558 0.00000 -0.00554 1.00638 D66 3.12893 -0.00079 -0.00587 0.00000 -0.00586 3.12307 D67 -2.99216 0.00173 0.01845 0.00000 0.01915 -2.97301 D68 0.10247 0.00102 0.00336 0.00000 0.00442 0.10689 D69 -0.01280 0.00003 0.00312 0.00000 0.00345 -0.00935 D70 3.08183 -0.00068 -0.01197 0.00000 -0.01128 3.07055 D71 -2.99590 0.00008 -0.00547 0.00000 -0.00586 -3.00176 D72 1.23431 -0.00135 -0.02114 0.00000 -0.02129 1.21301 D73 -0.87039 0.00048 -0.00089 0.00000 -0.00102 -0.87141 D74 0.31503 0.00075 0.00449 0.00000 0.00424 0.31927 D75 -1.73795 -0.00069 -0.01119 0.00000 -0.01119 -1.74914 D76 2.44054 0.00114 0.00906 0.00000 0.00908 2.44962 D77 -0.29417 -0.00084 -0.00925 0.00000 -0.00954 -0.30371 D78 1.75600 0.00125 0.01413 0.00000 0.01394 1.76994 D79 -2.43188 -0.00215 -0.02761 0.00000 -0.02735 -2.45923 D80 2.89239 -0.00017 0.00512 0.00000 0.00456 2.89695 D81 -1.34063 0.00192 0.02849 0.00000 0.02805 -1.31258 D82 0.75468 -0.00148 -0.01325 0.00000 -0.01324 0.74144 D83 0.93309 -0.00239 -0.02828 0.00000 -0.02690 0.90619 D84 -2.26171 -0.00314 -0.04570 0.00000 -0.04416 -2.30587 D85 0.46685 0.00058 0.01034 0.00000 0.01041 0.47727 D86 2.60493 -0.00008 0.00042 0.00000 0.00044 2.60537 D87 -1.58683 0.00076 0.00866 0.00000 0.00881 -1.57802 D88 -1.54427 -0.00016 0.00007 0.00000 0.00001 -1.54426 D89 0.59380 -0.00081 -0.00985 0.00000 -0.00996 0.58385 D90 2.68523 0.00003 -0.00161 0.00000 -0.00159 2.68364 D91 2.57921 0.00020 0.00690 0.00000 0.00684 2.58606 D92 -1.56590 -0.00046 -0.00302 0.00000 -0.00313 -1.56903 D93 0.52553 0.00038 0.00522 0.00000 0.00524 0.53077 D94 -0.47835 0.00023 -0.00240 0.00000 -0.00218 -0.48053 D95 1.55967 0.00100 0.01599 0.00000 0.01606 1.57573 D96 -2.59820 0.00120 0.00693 0.00000 0.00707 -2.59113 D97 -2.62363 -0.00022 -0.00491 0.00000 -0.00484 -2.62847 D98 -0.58561 0.00055 0.01348 0.00000 0.01340 -0.57221 D99 1.53971 0.00075 0.00443 0.00000 0.00441 1.54412 D100 1.56519 0.00008 0.00326 0.00000 0.00336 1.56855 D101 -2.67998 0.00085 0.02164 0.00000 0.02159 -2.65838 D102 -0.55466 0.00105 0.01259 0.00000 0.01261 -0.54205 D103 0.32066 0.00277 0.05004 0.00000 0.05142 0.37208 D104 -3.11824 -0.00180 -0.02160 0.00000 -0.02251 -3.14075 D105 0.02927 -0.00328 -0.02718 0.00000 -0.02713 0.00214 D106 0.07750 -0.00224 -0.02934 0.00000 -0.02976 0.04774 D107 -3.05818 -0.00372 -0.03493 0.00000 -0.03438 -3.09255 D108 -2.82372 0.00159 0.01651 0.00000 0.01788 -2.80584 D109 1.38993 -0.00062 -0.00922 0.00000 -0.00847 1.38146 D110 -0.70866 0.00102 0.01246 0.00000 0.01330 -0.69536 D111 0.26113 0.00251 0.02646 0.00000 0.02698 0.28812 D112 -1.80840 0.00030 0.00074 0.00000 0.00063 -1.80777 D113 2.37619 0.00194 0.02241 0.00000 0.02240 2.39859 D114 -0.38029 0.00051 0.01630 0.00000 0.01699 -0.36330 D115 1.66086 0.00179 0.03236 0.00000 0.03255 1.69341 D116 -2.51742 -0.00186 -0.01096 0.00000 -0.01025 -2.52767 D117 2.75534 0.00194 0.02129 0.00000 0.02155 2.77689 D118 -1.48670 0.00322 0.03735 0.00000 0.03711 -1.44959 D119 0.61821 -0.00043 -0.00598 0.00000 -0.00570 0.61252 D120 -1.64291 -0.00124 -0.01772 0.00000 -0.02233 -1.66524 D121 1.50558 -0.00294 -0.02384 0.00000 -0.02765 1.47793 D122 0.51761 -0.00071 -0.00620 0.00000 -0.00617 0.51145 D123 2.66187 -0.00087 -0.00904 0.00000 -0.00914 2.65274 D124 -1.51463 -0.00008 -0.00208 0.00000 -0.00207 -1.51670 D125 -1.48826 -0.00059 -0.00855 0.00000 -0.00849 -1.49675 D126 0.65600 -0.00075 -0.01139 0.00000 -0.01146 0.64454 D127 2.76268 0.00004 -0.00443 0.00000 -0.00439 2.75829 D128 2.63173 -0.00049 -0.00434 0.00000 -0.00406 2.62767 D129 -1.50719 -0.00065 -0.00718 0.00000 -0.00703 -1.51423 D130 0.59949 0.00014 -0.00022 0.00000 0.00004 0.59952 D131 -0.48184 -0.00015 -0.00545 0.00000 -0.00522 -0.48705 D132 1.55935 0.00088 0.01439 0.00000 0.01476 1.57411 D133 -2.59172 0.00147 0.01343 0.00000 0.01375 -2.57796 D134 -2.63460 -0.00075 -0.01417 0.00000 -0.01421 -2.64881 D135 -0.59342 0.00028 0.00567 0.00000 0.00576 -0.58765 D136 1.53870 0.00088 0.00471 0.00000 0.00476 1.54346 D137 1.54831 -0.00053 -0.00571 0.00000 -0.00567 1.54263 D138 -2.69370 0.00050 0.01412 0.00000 0.01430 -2.67939 D139 -0.56158 0.00109 0.01316 0.00000 0.01330 -0.54828 D140 0.14612 -0.00032 0.00259 0.00000 0.00006 0.14618 Item Value Threshold Converged? Maximum Force 0.051437 0.000450 NO RMS Force 0.006265 0.000300 NO Maximum Displacement 0.405867 0.001800 NO RMS Displacement 0.072326 0.001200 NO Predicted change in Energy=-4.569972D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017462 -0.070600 -0.013867 2 6 0 0.027374 -0.021312 1.518919 3 6 0 1.435519 0.045396 2.163602 4 6 0 1.368895 0.033399 3.708065 5 6 0 2.733765 -0.211882 4.389408 6 6 0 2.546424 -0.929442 5.752245 7 6 0 3.845416 -1.295742 6.476134 8 1 0 3.620517 -1.750803 7.434488 9 1 0 4.437851 -2.009791 5.906656 10 1 0 4.474801 -0.432481 6.673227 11 1 0 1.927504 -0.306605 6.401504 12 1 0 1.972305 -1.832958 5.568036 13 1 0 3.309166 -0.873304 3.748972 14 7 0 3.558577 0.997053 4.517309 15 6 0 4.765716 1.117497 3.935393 16 6 0 5.437697 2.379556 4.465543 17 6 0 4.268972 3.177725 5.078090 18 6 0 3.265578 2.083238 5.472871 19 1 0 3.442021 1.740545 6.493123 20 1 0 2.232878 2.404479 5.408741 21 1 0 4.552660 3.794383 5.918685 22 1 0 3.836907 3.835375 4.328225 23 1 0 6.165493 2.078071 5.217799 24 1 0 5.970861 2.890171 3.676992 25 8 0 5.316143 0.308200 3.135848 26 1 0 0.868458 0.923000 4.093623 27 1 0 0.726225 -0.800523 3.979093 28 1 0 1.976581 -0.847611 1.868035 29 7 0 2.212911 1.170191 1.633402 30 6 0 3.336049 1.005769 0.928606 31 6 0 3.875853 2.376653 0.541711 32 6 0 2.639388 3.284634 0.663008 33 6 0 1.816776 2.581201 1.760537 34 1 0 2.063232 2.940926 2.760606 35 1 0 0.749573 2.697510 1.618894 36 1 0 2.859044 4.316626 0.898051 37 1 0 2.084816 3.271549 -0.269708 38 1 0 4.641819 2.646189 1.270782 39 1 0 4.335292 2.352532 -0.434316 40 8 0 3.815108 -0.146769 0.662277 41 1 0 -0.573547 0.821242 1.864909 42 1 0 -0.452254 -0.914648 1.909297 43 1 0 -0.996303 -0.178835 -0.382981 44 1 0 0.424706 0.833017 -0.460895 45 1 0 0.595524 -0.911698 -0.389252 46 1 0 4.879272 -0.405012 1.784088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533611 0.000000 3 C 2.601098 1.550141 0.000000 4 C 3.961056 2.568078 1.545946 0.000000 5 C 5.175625 3.949756 2.589565 1.545077 0.000000 6 C 6.354629 5.009127 3.881080 2.548001 1.551552 7 C 7.633762 6.385577 5.119003 3.944868 2.600951 8 H 8.442931 7.134127 5.981872 4.705254 3.525212 9 H 7.638906 6.531354 5.219985 4.292659 2.904897 10 H 8.044629 6.820231 5.459150 4.319246 2.880226 11 H 6.697831 5.247048 4.280861 2.771689 2.169691 12 H 6.171301 4.843569 3.925115 2.703125 2.144032 13 H 5.063458 4.058224 2.620679 2.142064 1.085691 14 N 5.849011 4.743079 3.309526 2.525513 1.469080 15 C 6.289209 5.439496 3.921588 3.572862 2.470263 16 C 7.446297 6.611986 5.173458 4.757456 3.746011 17 C 7.386134 6.394739 5.131684 4.491571 3.784254 18 C 6.730050 5.527100 4.295716 3.303603 2.593124 19 H 7.572897 6.285431 5.064023 3.868947 2.956215 20 H 6.359147 5.087181 4.090474 3.043154 2.852239 21 H 8.408406 7.375343 6.154033 5.400760 4.658028 22 H 6.978435 6.105634 4.981585 4.575009 4.195349 23 H 8.353766 7.467639 5.986029 5.428383 4.207954 24 H 7.604707 6.961253 5.563490 5.416660 4.539720 25 O 6.175777 5.540227 4.009186 3.997964 2.917289 26 H 4.310790 2.868492 2.194705 1.091092 2.203365 27 H 4.120541 2.673577 2.124779 1.087155 2.131917 28 H 2.825500 2.145707 1.085159 2.128655 2.708284 29 N 3.012151 2.491858 1.466497 2.511749 3.126817 30 C 3.613841 3.514355 2.461614 3.541270 3.717872 31 C 4.602705 4.638530 3.744398 4.669205 4.775945 32 C 4.311641 4.299358 3.767458 4.632176 5.110830 33 C 3.663071 3.167556 2.595789 3.238017 3.943747 34 H 4.577353 3.802808 3.022338 3.135840 3.611482 35 H 3.296108 2.814882 2.793016 3.441756 4.480773 36 H 5.306028 5.217426 4.676691 5.335050 5.719498 37 H 3.938194 4.274949 4.092755 5.178884 5.853443 38 H 5.515065 5.335750 4.223932 4.845519 4.640589 39 H 4.969105 5.292298 4.525564 5.597965 5.692927 40 O 3.858120 3.885422 2.820168 3.910658 3.881373 41 H 2.162053 1.091198 2.174282 2.791236 4.287045 42 H 2.152118 1.086502 2.133083 2.729640 4.098237 43 H 1.084287 2.165630 3.528331 4.730313 6.057243 44 H 1.087293 2.192582 2.920629 4.348690 5.472568 45 H 1.087436 2.180986 2.852838 4.275432 5.281800 46 H 5.194389 4.874264 3.493756 4.026989 3.380561 6 7 8 9 10 6 C 0.000000 7 C 1.531526 0.000000 8 H 2.158298 1.084482 0.000000 9 H 2.183688 1.088646 1.751965 0.000000 10 H 2.194041 1.086366 1.745650 1.754110 0.000000 11 H 1.092028 2.159248 2.453377 3.073688 2.564840 12 H 1.086226 2.149835 2.491385 2.494965 3.073316 13 H 2.144302 2.811304 3.801312 2.687216 3.178726 14 N 2.502180 3.029221 4.008052 3.427027 2.744270 15 C 3.523658 3.622988 4.667150 3.711239 3.159557 16 C 4.578704 4.481703 5.401541 4.726824 3.702512 17 C 4.504495 4.705936 5.501227 5.255983 3.952267 18 C 3.109900 3.572151 4.321319 4.279635 3.038407 19 H 2.912013 3.063014 3.620434 3.924364 2.412698 20 H 3.366204 4.175074 4.826548 4.959395 3.830599 21 H 5.134901 5.169170 5.823714 5.805322 4.294389 22 H 5.137768 5.562549 6.395396 6.084286 4.911267 23 H 4.735867 4.283548 5.104008 4.491090 3.358509 24 H 5.533795 5.465765 6.417284 5.597423 4.717588 25 O 4.006075 3.986625 5.058947 3.717775 3.710730 26 H 2.999690 4.411514 5.087674 4.962753 4.636529 27 H 2.544369 4.026141 4.606486 4.353618 4.630943 28 H 3.926640 4.992789 5.873983 4.870212 5.431695 29 N 4.635143 5.674324 6.645762 5.772637 5.751916 30 C 5.256999 6.027560 7.071500 5.923559 6.030423 31 C 6.312473 6.978882 8.038126 6.952652 6.770928 32 C 6.608132 7.498452 8.495363 7.665588 7.301262 33 C 5.365699 6.432956 7.362979 6.718447 6.346802 34 H 4.915600 5.910219 6.803134 6.328194 5.701241 35 H 5.785158 7.008787 7.864537 7.358463 7.015729 36 H 7.154171 7.974122 8.950897 8.222062 7.649664 37 H 7.356992 8.334642 9.324003 8.460307 8.224124 38 H 6.104042 6.577900 7.639887 6.573513 6.220331 39 H 7.228066 7.829700 8.903164 7.697292 7.634981 40 O 5.303764 5.926382 6.962301 5.600194 6.053788 41 H 5.283038 6.728466 7.431406 7.033105 7.083612 42 H 4.874478 6.282610 6.914792 6.410252 6.870472 43 H 7.124277 8.469781 9.214062 8.511284 8.932379 44 H 6.797871 8.022172 8.900921 8.045656 8.300630 45 H 6.443936 7.605447 8.430041 7.457060 8.071992 46 H 4.632870 4.886467 5.943285 4.445867 4.905919 11 12 13 14 15 11 H 0.000000 12 H 1.739664 0.000000 13 H 3.044021 2.452983 0.000000 14 N 2.812493 3.410169 2.037347 0.000000 15 C 4.020599 4.378796 2.473778 1.345480 0.000000 16 C 4.825439 5.565044 3.952875 2.333471 1.524930 17 C 4.401642 5.533686 4.370197 2.361031 2.407707 18 C 2.892084 4.125313 3.422700 1.476058 2.355188 19 H 2.548132 3.973132 3.792126 2.114287 2.946581 20 H 2.903240 4.248429 3.828458 2.129079 3.200367 21 H 4.893124 6.200658 5.295398 3.282852 3.338347 22 H 5.010020 6.094578 4.773437 2.858198 2.898942 23 H 5.004837 5.744706 4.361958 2.907800 2.127591 24 H 5.830187 6.470892 4.610157 3.179488 2.159055 25 O 4.746090 4.656324 2.408284 2.339228 1.263805 26 H 2.821315 3.314766 3.050008 2.724287 3.905315 27 H 2.748654 2.267901 2.594192 3.397524 4.471934 28 H 4.565899 3.828960 2.305291 3.595017 3.989347 29 N 4.999718 4.955617 3.138994 3.187116 3.437841 30 C 5.801632 5.607359 3.389116 3.595606 3.331246 31 C 6.732987 6.827025 4.601074 4.220112 3.727521 32 C 6.806916 7.119975 5.221133 4.575322 4.463884 33 C 5.467198 5.831469 4.256137 3.625353 3.945716 34 H 4.880677 5.538944 4.132502 3.016738 3.465320 35 H 5.769366 6.133183 4.882567 4.379825 4.898165 36 H 7.247760 7.772545 5.938496 4.960639 4.805755 37 H 7.571856 7.755508 5.901579 5.500985 5.432315 38 H 6.512358 6.756882 4.506020 3.799079 3.074476 39 H 7.719902 7.689620 5.381343 5.192224 4.561242 40 O 6.043784 5.505055 3.211156 4.029319 3.635287 41 H 5.301696 5.219127 4.636447 4.913307 5.734318 42 H 5.119852 4.484210 4.187408 5.151998 5.954988 43 H 7.388789 6.852981 6.007694 6.792826 7.316399 44 H 7.116857 6.771299 5.380950 5.884774 6.184872 45 H 6.946559 6.183326 4.948760 6.041304 6.341190 46 H 5.481164 4.980738 2.558379 3.343728 2.638000 16 17 18 19 20 16 C 0.000000 17 C 1.542143 0.000000 18 C 2.412596 1.536409 0.000000 19 H 2.915843 2.179829 1.090635 0.000000 20 H 3.340825 2.202935 1.083410 1.754628 0.000000 21 H 2.212837 1.080438 2.187086 2.404527 2.751957 22 H 2.168132 1.086960 2.169473 3.038262 2.405803 23 H 1.089252 2.196713 2.911116 3.026165 3.950755 24 H 1.080187 2.223103 3.345875 3.955663 4.148176 25 O 2.464423 3.619813 3.580120 4.103077 4.366572 26 H 4.810180 4.197197 2.999111 3.612368 2.405401 27 H 5.705042 5.439238 4.122592 4.489200 3.819153 28 H 5.398239 5.635853 4.821435 5.498864 4.814392 29 N 4.459017 4.485917 4.084518 5.045087 3.972033 30 C 4.337527 4.775559 4.670787 5.613820 4.821305 31 C 4.223248 4.623310 4.977436 6.001013 5.136937 32 C 4.807180 4.707433 4.997024 6.084298 4.843749 33 C 4.524244 4.168365 4.016020 5.074001 3.676107 34 H 3.822168 3.208130 3.088308 4.156159 2.707244 35 H 5.493907 4.958106 4.643356 5.650059 4.080319 36 H 4.809230 4.556064 5.107081 6.187155 4.939101 37 H 5.870270 5.777394 5.981931 7.065541 5.746174 38 H 3.303183 3.862272 4.457411 5.434386 4.794176 39 H 5.022414 5.574223 6.009298 7.011552 6.210004 40 O 4.845611 5.545959 5.330735 6.140026 5.616159 41 H 6.732511 6.271167 5.417463 6.195988 4.789718 42 H 7.216488 7.005622 5.958914 6.574715 5.520202 43 H 8.452805 8.295355 7.587596 8.406161 7.116541 44 H 7.196642 7.138374 6.696505 7.634537 6.339684 45 H 7.605789 7.753027 7.103754 7.905948 6.877112 46 H 3.905875 4.904989 4.733130 5.370672 5.294785 21 22 23 24 25 21 H 0.000000 22 H 1.744577 0.000000 23 H 2.457274 3.049881 0.000000 24 H 2.802513 2.423071 1.752562 0.000000 25 O 4.525545 4.006353 2.861531 2.718100 0.000000 26 H 5.014882 4.165172 5.536836 5.484329 4.590993 27 H 6.286237 5.593727 6.277446 6.420178 4.796631 28 H 6.677728 5.607468 6.109625 5.761737 3.754454 29 N 5.542965 4.123425 5.412490 4.610507 3.553930 30 C 5.844434 4.451397 5.249073 4.248157 3.046193 31 C 5.601775 4.057964 5.215113 3.805621 3.616971 32 C 5.616280 3.895020 5.885179 4.509813 4.705222 33 C 5.123189 3.499557 5.578274 4.585268 4.393584 34 H 4.110852 2.530492 4.859101 4.013964 4.201605 35 H 5.844212 4.262258 6.532076 5.615579 5.372478 36 H 5.324269 3.599154 5.882513 4.409160 5.206971 37 H 6.682800 4.952646 6.941833 5.551868 5.551642 38 H 4.788456 3.377870 4.268874 2.759661 3.065840 39 H 6.518190 5.012883 5.947383 4.457240 4.229353 40 O 6.611089 5.412681 5.588113 4.791532 2.928934 41 H 7.179880 5.882604 7.631262 7.098830 6.047061 42 H 7.956087 6.841843 7.981048 7.671883 6.022805 43 H 9.289157 7.852977 9.367694 8.628067 7.243365 44 H 8.155289 6.602494 8.170334 7.218990 6.094108 45 H 8.808870 7.436118 8.449988 7.738397 6.016538 46 H 5.902244 5.053715 4.428368 3.953844 1.589586 26 27 28 29 30 26 H 0.000000 27 H 1.733170 0.000000 28 H 3.052252 2.454011 0.000000 29 N 2.814489 3.405321 2.045099 0.000000 30 C 4.014124 4.402197 2.483082 1.336118 0.000000 31 C 4.875820 5.641826 3.970170 2.326525 1.523286 32 C 4.525774 5.598671 4.355094 2.365252 2.397729 33 C 3.015332 4.188955 3.434216 1.471066 2.341428 34 H 2.697488 4.155807 3.893225 2.104399 2.953154 35 H 3.047508 4.219872 3.759721 2.115248 3.166756 36 H 5.068611 6.342471 5.328128 3.295191 3.345182 37 H 5.102340 6.039855 4.642105 2.837947 2.852245 38 H 5.017576 5.877639 4.434731 2.865249 2.124405 39 H 5.879178 6.515005 4.594045 3.190280 2.160975 40 O 4.647719 4.579286 2.307643 2.290088 1.276234 41 H 2.656482 2.964675 3.047660 2.817750 4.024383 42 H 3.145235 2.384510 2.430110 3.394963 4.359012 43 H 4.973063 4.730887 3.788453 4.023025 4.678976 44 H 4.576969 4.740554 3.264466 2.774427 3.230553 45 H 4.851472 4.371714 2.647031 3.322850 3.594983 46 H 4.814998 4.714050 2.937440 3.100556 2.259135 31 32 33 34 35 31 C 0.000000 32 C 1.538827 0.000000 33 C 2.401495 1.541454 0.000000 34 H 2.920188 2.202274 1.091000 0.000000 35 H 3.322183 2.197688 1.082826 1.757401 0.000000 36 H 2.219093 1.080973 2.200433 2.448465 2.755180 37 H 2.160337 1.085209 2.161093 3.048374 2.383109 38 H 1.091282 2.187860 2.867917 2.992584 3.908119 39 H 1.079024 2.224640 3.348521 3.964340 4.146331 40 O 2.527030 3.627236 3.555464 4.123823 4.289819 41 H 4.895643 4.223248 2.970184 3.499705 2.309016 42 H 5.606733 5.361478 4.170321 4.681649 3.817906 43 H 5.578842 5.129128 4.486188 5.382917 3.915219 44 H 3.911323 3.489756 3.150994 4.184030 2.812008 45 H 4.737141 4.784750 4.279415 5.188302 4.133130 46 H 3.207493 4.459527 4.277488 4.480956 5.167915 36 37 38 39 40 36 H 0.000000 37 H 1.747934 0.000000 38 H 2.471351 3.049991 0.000000 39 H 2.795027 2.436459 1.757142 0.000000 40 O 4.570726 3.943020 2.975624 2.778419 0.000000 41 H 4.993517 4.198511 5.557289 5.632760 4.652276 42 H 6.273239 5.358081 6.247946 6.252006 4.511660 43 H 6.059200 4.627232 6.519517 5.902233 4.923745 44 H 4.461867 2.956172 4.906152 4.195511 3.703555 45 H 5.840894 4.442054 5.637976 4.964181 3.472255 46 H 5.211549 5.054124 3.103174 3.580681 1.567672 41 42 43 44 45 41 H 0.000000 42 H 1.740688 0.000000 43 H 2.496374 2.468188 0.000000 44 H 2.531010 3.072654 1.746190 0.000000 45 H 3.074256 2.526099 1.752438 1.754521 0.000000 46 H 5.589586 5.357291 6.266556 5.139632 4.830180 46 46 H 0.000000 Stoichiometry C15H27N2O2(1+) Framework group C1[X(C15H27N2O2)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.955441 1.724122 -0.039789 2 6 0 -2.599087 2.094811 -0.652041 3 6 0 -1.381225 1.351193 -0.046416 4 6 0 -0.046088 1.817551 -0.670811 5 6 0 1.204052 1.341297 0.102232 6 6 0 2.367764 2.355062 -0.057042 7 6 0 3.632723 2.020418 0.738863 8 1 0 4.404737 2.754092 0.534368 9 1 0 3.449328 2.029893 1.811909 10 1 0 4.043368 1.046938 0.486080 11 1 0 2.615235 2.450900 -1.116334 12 1 0 1.996676 3.327725 0.252971 13 1 0 0.946684 1.303210 1.156289 14 7 0 1.621989 -0.027035 -0.231225 15 6 0 1.659061 -1.017199 0.679004 16 6 0 2.358386 -2.222163 0.058987 17 6 0 2.307543 -1.926988 -1.453789 18 6 0 2.261606 -0.392308 -1.510371 19 1 0 3.267064 0.027511 -1.558237 20 1 0 1.706065 -0.010611 -2.358580 21 1 0 3.142629 -2.331425 -2.007332 22 1 0 1.402584 -2.349319 -1.882937 23 1 0 3.379704 -2.244979 0.436952 24 1 0 1.875710 -3.141189 0.357680 25 8 0 1.258921 -0.973395 1.876991 26 1 0 0.006137 1.571905 -1.732608 27 1 0 -0.050962 2.903728 -0.624968 28 1 0 -1.334866 1.598578 1.009151 29 7 0 -1.561610 -0.103094 -0.102302 30 6 0 -1.653884 -0.863867 0.992193 31 6 0 -1.833354 -2.315101 0.565451 32 6 0 -2.356825 -2.191851 -0.876345 33 6 0 -1.722791 -0.868440 -1.348216 34 1 0 -0.747583 -1.016855 -1.814288 35 1 0 -2.349750 -0.334769 -2.051516 36 1 0 -2.113192 -3.027334 -1.517525 37 1 0 -3.437343 -2.091766 -0.864373 38 1 0 -0.851302 -2.790127 0.594096 39 1 0 -2.481763 -2.843641 1.246997 40 8 0 -1.593833 -0.378382 2.170951 41 1 0 -2.625380 1.935248 -1.731189 42 1 0 -2.419148 3.156609 -0.508185 43 1 0 -4.744387 2.329633 -0.471762 44 1 0 -4.219640 0.684068 -0.214978 45 1 0 -3.965814 1.888776 1.035059 46 1 0 -0.092800 -0.540913 2.592946 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5084825 0.3201204 0.2575946 Standard basis: 6-31G(d) (6D, 7F) There are 339 symmetry adapted cartesian basis functions of A symmetry. There are 339 symmetry adapted basis functions of A symmetry. 339 basis functions, 640 primitive gaussians, 339 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1666.5021889744 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 339 RedAO= T EigKep= 2.31D-03 NBF= 339 NBsUse= 339 1.00D-06 EigRej= -1.00D+00 NBFU= 339 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134864/Gau-1891055.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999962 0.004506 -0.007164 0.001859 Ang= 0.99 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -847.570610551 A.U. after 13 cycles NFock= 13 Conv=0.68D-08 -V/T= 2.0098 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 0.002864895 -0.000524743 0.005728062 2 6 0.005652975 0.004408242 -0.002979460 3 6 -0.012820455 -0.002451578 0.003934277 4 6 0.006420135 0.003303138 -0.006372053 5 6 -0.007179321 -0.006118341 0.006780590 6 6 0.007617149 0.008406671 0.000384922 7 6 -0.003296227 -0.000485108 -0.004196482 8 1 -0.001531088 -0.003137286 0.005721123 9 1 0.002274309 -0.002848620 -0.003288567 10 1 0.003071289 0.005667608 0.000935476 11 1 -0.003017585 0.002347956 0.002291721 12 1 -0.003263794 -0.004894343 -0.002213180 13 1 0.003808146 -0.003486988 -0.002751723 14 7 0.001619649 -0.003290494 -0.005931392 15 6 -0.006087067 0.000026990 0.004622607 16 6 -0.007120526 -0.004186561 -0.000169055 17 6 0.002021524 -0.007638520 -0.004621967 18 6 0.007171953 0.000557907 0.000087571 19 1 0.000172071 -0.002965703 0.003140957 20 1 -0.006556964 0.000500366 -0.002396357 21 1 0.003298185 0.003206997 0.006386662 22 1 -0.002629824 0.003043787 -0.004157872 23 1 0.004357121 -0.001357855 0.003238221 24 1 0.005129234 0.004219639 -0.005396514 25 8 -0.001475921 -0.012451051 -0.030065141 26 1 -0.000257660 0.004199768 0.001710749 27 1 -0.003525118 -0.003859620 0.000346368 28 1 0.003798337 -0.002733481 -0.004481768 29 7 0.005591060 -0.002386203 -0.007404288 30 6 -0.010849090 0.009097224 0.006885316 31 6 -0.004520626 -0.005486468 0.002180443 32 6 0.001494654 -0.011027029 0.003577382 33 6 0.001398056 0.002733246 -0.003356281 34 1 0.001499818 0.000808638 0.003664876 35 1 -0.006488593 -0.000857248 -0.000479291 36 1 0.003188550 0.006179115 0.003002833 37 1 -0.003375132 -0.000123408 -0.005347856 38 1 0.005295491 0.000777933 0.001678548 39 1 0.004244040 0.000227882 -0.008025876 40 8 0.044209047 -0.011054119 0.036807229 41 1 -0.002955997 0.003099533 0.002070231 42 1 -0.002577943 -0.005129784 0.002767261 43 1 -0.006502819 -0.000808103 -0.001347885 44 1 0.002371317 0.005192973 -0.001703671 45 1 0.003104861 -0.004447735 -0.001545495 46 1 -0.035642115 0.035744776 0.000288749 ------------------------------------------------------------------- Cartesian Forces: Max 0.044209047 RMS 0.008334153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051702184 RMS 0.004807589 Search for a local minimum. Step number 3 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 0.563 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 0.93929. Iteration 1 RMS(Cart)= 0.06733713 RMS(Int)= 0.01202081 Iteration 2 RMS(Cart)= 0.02552635 RMS(Int)= 0.00086737 Iteration 3 RMS(Cart)= 0.00024612 RMS(Int)= 0.00086073 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00086073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89810 -0.00113 -0.00187 0.00000 -0.00187 2.89623 R2 2.04901 0.00662 -0.03595 0.00000 -0.03595 2.01306 R3 2.05469 0.00590 -0.03162 0.00000 -0.03162 2.02306 R4 2.05496 0.00562 -0.03180 0.00000 -0.03180 2.02315 R5 2.92934 -0.00310 0.00802 0.00000 0.00802 2.93736 R6 2.06206 0.00468 -0.02850 0.00000 -0.02850 2.03357 R7 2.05319 0.00635 -0.03541 0.00000 -0.03541 2.01778 R8 2.92141 -0.00272 0.00118 0.00000 0.00131 2.92272 R9 2.05065 0.00536 -0.03699 0.00000 -0.03699 2.01366 R10 2.77128 0.00480 0.01246 0.00000 0.01335 2.78462 R11 2.91977 0.00182 -0.00084 0.00000 -0.00289 2.91688 R12 2.06187 0.00415 -0.02676 0.00000 -0.02676 2.03511 R13 2.05442 0.00513 -0.03059 0.00000 -0.03059 2.02383 R14 2.93201 -0.00288 0.00716 0.00000 0.00716 2.93917 R15 2.05166 0.00577 -0.03495 0.00000 -0.03495 2.01671 R16 2.77616 0.00152 0.00340 0.00000 0.00241 2.77857 R17 2.89416 0.00024 -0.00559 0.00000 -0.00559 2.88857 R18 2.06363 0.00441 -0.02945 0.00000 -0.02945 2.03419 R19 2.05267 0.00617 -0.03503 0.00000 -0.03503 2.01764 R20 2.04937 0.00669 -0.03590 0.00000 -0.03590 2.01347 R21 2.05724 0.00483 -0.02861 0.00000 -0.02861 2.02863 R22 2.05293 0.00645 -0.03306 0.00000 -0.03306 2.01988 R23 2.54259 -0.00328 -0.04435 0.00000 -0.04652 2.49607 R24 2.78935 -0.00110 0.02417 0.00000 0.02412 2.81346 R25 2.88170 -0.00309 0.01004 0.00000 0.00993 2.89163 R26 2.38825 -0.00726 0.06736 0.00000 0.06618 2.45443 R27 2.91423 -0.00237 0.00667 0.00000 0.00698 2.92121 R28 2.05839 0.00552 -0.03103 0.00000 -0.03103 2.02736 R29 2.04126 0.00847 -0.04155 0.00000 -0.04155 1.99971 R30 2.90339 0.00199 -0.00410 0.00000 -0.00408 2.89931 R31 2.04173 0.00767 -0.04205 0.00000 -0.04205 1.99968 R32 2.05406 0.00576 -0.03408 0.00000 -0.03408 2.01997 R33 2.06100 0.00390 -0.02895 0.00000 -0.02895 2.03206 R34 2.04735 0.00654 -0.03631 0.00000 -0.03631 2.01104 R35 3.00388 -0.03835 -0.31865 0.00000 -0.31810 2.68578 R36 2.52490 -0.00545 -0.05501 0.00000 -0.05283 2.47207 R37 2.77991 0.00129 0.02314 0.00000 0.02312 2.80303 R38 2.87859 -0.00505 0.00851 0.00000 0.00869 2.88728 R39 2.41173 -0.00169 0.08223 0.00000 0.08349 2.49523 R40 2.90796 -0.00138 0.00205 0.00000 0.00153 2.90949 R41 2.06222 0.00503 -0.02837 0.00000 -0.02837 2.03386 R42 2.03906 0.00906 -0.04260 0.00000 -0.04260 1.99646 R43 2.91293 0.00141 0.00349 0.00000 0.00370 2.91663 R44 2.04274 0.00720 -0.04133 0.00000 -0.04133 2.00141 R45 2.05075 0.00632 -0.03767 0.00000 -0.03767 2.01308 R46 2.06169 0.00396 -0.02377 0.00000 -0.02377 2.03792 R47 2.04625 0.00637 -0.03711 0.00000 -0.03711 2.00914 R48 2.96247 -0.05170 -0.36320 0.00000 -0.36164 2.60083 A1 1.92782 -0.00110 -0.00568 0.00000 -0.00566 1.92216 A2 1.96253 -0.00080 0.00942 0.00000 0.00940 1.97193 A3 1.94597 -0.00019 0.00409 0.00000 0.00406 1.95004 A4 1.86835 0.00096 -0.00262 0.00000 -0.00259 1.86576 A5 1.87789 0.00066 -0.00109 0.00000 -0.00108 1.87681 A6 1.87735 0.00060 -0.00472 0.00000 -0.00478 1.87257 A7 2.00746 -0.00287 0.02562 0.00000 0.02558 2.03304 A8 1.91576 0.00124 0.00397 0.00000 0.00385 1.91961 A9 1.90692 0.00103 0.00972 0.00000 0.01028 1.91720 A10 1.91257 0.00103 -0.00574 0.00000 -0.00635 1.90622 A11 1.86185 0.00036 -0.03171 0.00000 -0.03197 1.82988 A12 1.85234 -0.00067 -0.00441 0.00000 -0.00496 1.84737 A13 1.95628 0.00301 0.01393 0.00000 0.01197 1.96824 A14 1.87994 0.00018 0.01567 0.00000 0.01600 1.89594 A15 1.94356 -0.00134 0.00463 0.00000 0.00340 1.94696 A16 1.86211 -0.00108 0.00138 0.00000 0.00087 1.86298 A17 1.97142 -0.00108 0.00643 0.00000 0.00873 1.98015 A18 1.84253 0.00020 -0.04455 0.00000 -0.04497 1.79756 A19 1.98637 -0.00429 -0.01371 0.00000 -0.01526 1.97111 A20 1.94601 0.00169 0.01153 0.00000 0.01250 1.95851 A21 1.85510 0.00067 -0.00166 0.00000 -0.00257 1.85253 A22 1.95926 0.00199 0.01890 0.00000 0.01933 1.97859 A23 1.86554 0.00031 -0.01845 0.00000 -0.01830 1.84724 A24 1.84023 -0.00019 0.00212 0.00000 0.00219 1.84242 A25 1.93275 0.00387 -0.01696 0.00000 -0.01662 1.91613 A26 1.88048 -0.00154 0.00259 0.00000 0.00175 1.88223 A27 1.98637 0.00031 0.00893 0.00000 0.00864 1.99502 A28 1.87589 0.00024 0.01738 0.00000 0.01817 1.89406 A29 1.95185 -0.00375 0.03705 0.00000 0.03651 1.98836 A30 1.82878 0.00071 -0.05110 0.00000 -0.05082 1.77797 A31 2.00796 -0.00159 0.00529 0.00000 0.00479 2.01275 A32 1.90381 0.00078 0.00558 0.00000 0.00474 1.90855 A33 1.87501 -0.00072 -0.02497 0.00000 -0.02504 1.84997 A34 1.91358 0.00097 0.02830 0.00000 0.02790 1.94148 A35 1.90658 0.00083 -0.00422 0.00000 -0.00427 1.90231 A36 1.85009 -0.00021 -0.01161 0.00000 -0.01159 1.83850 A37 1.92001 0.00025 -0.00730 0.00000 -0.00730 1.91270 A38 1.95109 -0.00092 -0.00810 0.00000 -0.00809 1.94299 A39 1.96826 -0.00104 0.01631 0.00000 0.01637 1.98463 A40 1.87538 0.00045 0.00815 0.00000 0.00808 1.88346 A41 1.86843 0.00055 -0.00437 0.00000 -0.00431 1.86411 A42 1.87636 0.00084 -0.00478 0.00000 -0.00472 1.87164 A43 2.14092 0.00554 0.01510 0.00000 0.01338 2.15430 A44 2.15373 -0.00197 -0.03289 0.00000 -0.03192 2.12180 A45 1.97382 -0.00366 0.01594 0.00000 0.01653 1.99036 A46 1.89556 0.00560 -0.01106 0.00000 -0.01085 1.88471 A47 2.22313 0.00009 0.00480 0.00000 0.00270 2.22583 A48 2.16277 -0.00565 0.00557 0.00000 0.00731 2.17007 A49 1.80542 -0.00281 0.00955 0.00000 0.00886 1.81428 A50 1.88122 0.00039 -0.00233 0.00000 -0.00258 1.87864 A51 1.93364 0.00177 -0.01489 0.00000 -0.01490 1.91874 A52 1.95553 0.00133 0.01617 0.00000 0.01654 1.97207 A53 2.00355 0.00043 0.01567 0.00000 0.01562 2.01916 A54 1.88095 -0.00104 -0.02349 0.00000 -0.02396 1.85699 A55 1.80113 0.00061 -0.01255 0.00000 -0.01254 1.78859 A56 1.98826 -0.00105 0.01152 0.00000 0.01145 1.99971 A57 1.91811 0.00009 0.00892 0.00000 0.00881 1.92692 A58 1.95859 0.00031 -0.00606 0.00000 -0.00594 1.95265 A59 1.92695 -0.00069 0.00350 0.00000 0.00359 1.93054 A60 1.87107 0.00067 -0.00480 0.00000 -0.00496 1.86611 A61 1.80105 0.00037 -0.00673 0.00000 -0.00695 1.79411 A62 1.92012 -0.00100 0.01385 0.00000 0.01384 1.93396 A63 1.94882 -0.00147 -0.00849 0.00000 -0.00827 1.94055 A64 1.93751 0.00071 0.01011 0.00000 0.00985 1.94736 A65 1.97804 0.00099 0.01102 0.00000 0.01128 1.98932 A66 1.87837 0.00033 -0.01821 0.00000 -0.01823 1.86014 A67 2.35409 -0.00591 -0.01756 0.00000 -0.01903 2.33506 A68 2.14353 0.00321 0.01729 0.00000 0.01928 2.16281 A69 2.16722 -0.00092 -0.02604 0.00000 -0.02749 2.13973 A70 1.97141 -0.00228 0.00912 0.00000 0.00849 1.97990 A71 1.89770 0.00658 -0.00360 0.00000 -0.00434 1.89336 A72 2.13737 0.00187 -0.04583 0.00000 -0.04338 2.09399 A73 2.24811 -0.00845 0.04945 0.00000 0.04772 2.29583 A74 1.79903 -0.00400 0.01580 0.00000 0.01603 1.81506 A75 1.87688 0.00082 -0.00891 0.00000 -0.00930 1.86758 A76 1.93961 0.00185 -0.01592 0.00000 -0.01678 1.92283 A77 1.94506 0.00048 0.00955 0.00000 0.00920 1.95425 A78 2.01155 0.00234 0.02018 0.00000 0.02057 2.03212 A79 1.88702 -0.00153 -0.02045 0.00000 -0.02094 1.86608 A80 1.78817 0.00265 -0.02034 0.00000 -0.01991 1.76826 A81 2.00113 -0.00202 0.01748 0.00000 0.01754 2.01867 A82 1.91320 -0.00017 0.00760 0.00000 0.00712 1.92033 A83 1.97066 -0.00046 0.00099 0.00000 0.00097 1.97163 A84 1.91107 -0.00110 0.00278 0.00000 0.00288 1.91395 A85 1.87783 0.00106 -0.00836 0.00000 -0.00848 1.86935 A86 1.80542 -0.00279 -0.00092 0.00000 -0.00078 1.80463 A87 1.91203 0.00058 0.00899 0.00000 0.00838 1.92041 A88 1.93598 0.00003 -0.01601 0.00000 -0.01579 1.92019 A89 1.96237 0.00136 0.01812 0.00000 0.01862 1.98100 A90 1.96471 0.00101 0.00378 0.00000 0.00289 1.96760 A91 1.88297 -0.00024 -0.01310 0.00000 -0.01309 1.86988 A92 1.82786 -0.00274 0.06890 0.00000 0.07174 1.89960 A93 2.37630 0.02116 0.06197 0.00000 0.06365 2.43995 D1 3.07936 -0.00033 -0.01237 0.00000 -0.01236 3.06700 D2 -1.03777 -0.00010 0.00185 0.00000 0.00198 -1.03579 D3 0.98669 0.00038 0.00425 0.00000 0.00412 0.99082 D4 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0.00000 0.00355 -0.57759 D41 1.46583 -0.00046 0.01661 0.00000 0.01718 1.48302 D42 -2.79763 -0.00041 -0.03972 0.00000 -0.03925 -2.83688 D43 3.08152 -0.00055 -0.03767 0.00000 -0.03789 3.04364 D44 -1.04346 0.00020 0.00723 0.00000 0.00692 -1.03654 D45 0.95455 -0.00004 -0.01686 0.00000 -0.01714 0.93742 D46 1.03173 -0.00098 -0.04192 0.00000 -0.04135 0.99038 D47 -3.09326 -0.00023 0.00299 0.00000 0.00346 -3.08980 D48 -1.09524 -0.00046 -0.02111 0.00000 -0.02060 -1.11584 D49 -0.96627 0.00001 -0.01019 0.00000 -0.01038 -0.97665 D50 1.19193 0.00076 0.03472 0.00000 0.03443 1.22636 D51 -3.09324 0.00053 0.01063 0.00000 0.01037 -3.08287 D52 -2.07148 0.00222 0.02904 0.00000 0.03067 -2.04081 D53 1.26639 0.00316 0.03998 0.00000 0.04166 1.30805 D54 2.00521 -0.00018 0.01470 0.00000 0.01445 2.01965 D55 -0.94011 0.00077 0.02564 0.00000 0.02544 -0.91467 D56 -0.02162 0.00097 0.00398 0.00000 0.00554 -0.01608 D57 -2.96693 0.00191 0.01492 0.00000 0.01653 -2.95040 D58 3.09769 0.00090 0.02684 0.00000 0.02703 3.12471 D59 -1.10344 0.00105 0.02694 0.00000 0.02719 -1.07624 D60 1.01326 0.00072 0.02664 0.00000 0.02686 1.04011 D61 0.94467 0.00026 -0.00577 0.00000 -0.00604 0.93863 D62 3.02673 0.00040 -0.00567 0.00000 -0.00587 3.02086 D63 -1.13976 0.00007 -0.00597 0.00000 -0.00621 -1.14597 D64 -1.07569 -0.00050 -0.00530 0.00000 -0.00531 -1.08100 D65 1.00638 -0.00035 -0.00520 0.00000 -0.00515 1.00123 D66 3.12307 -0.00069 -0.00550 0.00000 -0.00548 3.11759 D67 -2.97301 0.00116 0.01799 0.00000 0.01898 -2.95403 D68 0.10689 0.00148 0.00415 0.00000 0.00568 0.11257 D69 -0.00935 0.00035 0.00324 0.00000 0.00373 -0.00562 D70 3.07055 0.00068 -0.01059 0.00000 -0.00957 3.06098 D71 -3.00176 -0.00052 -0.00551 0.00000 -0.00611 -3.00787 D72 1.21301 -0.00109 -0.02000 0.00000 -0.02025 1.19277 D73 -0.87141 0.00011 -0.00096 0.00000 -0.00118 -0.87259 D74 0.31927 -0.00059 0.00398 0.00000 0.00362 0.32289 D75 -1.74914 -0.00115 -0.01051 0.00000 -0.01051 -1.75965 D76 2.44962 0.00004 0.00853 0.00000 0.00856 2.45818 D77 -0.30371 -0.00021 -0.00896 0.00000 -0.00940 -0.31311 D78 1.76994 0.00008 0.01310 0.00000 0.01285 1.78279 D79 -2.45923 0.00005 -0.02569 0.00000 -0.02541 -2.48464 D80 2.89695 -0.00075 0.00429 0.00000 0.00354 2.90049 D81 -1.31258 -0.00046 0.02635 0.00000 0.02579 -1.28680 D82 0.74144 -0.00050 -0.01244 0.00000 -0.01247 0.72897 D83 0.90619 -0.00084 -0.02527 0.00000 -0.02321 0.88298 D84 -2.30587 -0.00007 -0.04148 0.00000 -0.03914 -2.34501 D85 0.47727 -0.00078 0.00978 0.00000 0.00989 0.48715 D86 2.60537 -0.00057 0.00042 0.00000 0.00046 2.60583 D87 -1.57802 -0.00035 0.00827 0.00000 0.00847 -1.56955 D88 -1.54426 -0.00026 0.00001 0.00000 -0.00006 -1.54432 D89 0.58385 -0.00005 -0.00935 0.00000 -0.00949 0.57436 D90 2.68364 0.00017 -0.00149 0.00000 -0.00148 2.68216 D91 2.58606 -0.00027 0.00643 0.00000 0.00634 2.59240 D92 -1.56903 -0.00006 -0.00294 0.00000 -0.00309 -1.57211 D93 0.53077 0.00016 0.00492 0.00000 0.00492 0.53569 D94 -0.48053 -0.00029 -0.00205 0.00000 -0.00178 -0.48231 D95 1.57573 -0.00091 0.01508 0.00000 0.01516 1.59088 D96 -2.59113 0.00074 0.00664 0.00000 0.00678 -2.58435 D97 -2.62847 0.00042 -0.00455 0.00000 -0.00445 -2.63292 D98 -0.57221 -0.00020 0.01258 0.00000 0.01248 -0.55973 D99 1.54412 0.00145 0.00414 0.00000 0.00411 1.54822 D100 1.56855 -0.00016 0.00315 0.00000 0.00328 1.57183 D101 -2.65838 -0.00079 0.02028 0.00000 0.02021 -2.63817 D102 -0.54205 0.00086 0.01184 0.00000 0.01184 -0.53021 D103 0.37208 0.00255 0.04829 0.00000 0.05020 0.42228 D104 -3.14075 -0.00163 -0.02114 0.00000 -0.02232 3.12011 D105 0.00214 -0.00306 -0.02548 0.00000 -0.02544 -0.02329 D106 0.04774 -0.00197 -0.02795 0.00000 -0.02843 0.01931 D107 -3.09255 -0.00340 -0.03229 0.00000 -0.03154 -3.12410 D108 -2.80584 0.00083 0.01680 0.00000 0.01849 -2.78735 D109 1.38146 0.00050 -0.00796 0.00000 -0.00702 1.37444 D110 -0.69536 0.00040 0.01249 0.00000 0.01355 -0.68182 D111 0.28812 0.00131 0.02535 0.00000 0.02595 0.31406 D112 -1.80777 0.00097 0.00059 0.00000 0.00044 -1.80733 D113 2.39859 0.00088 0.02104 0.00000 0.02101 2.41960 D114 -0.36330 0.00175 0.01596 0.00000 0.01682 -0.34647 D115 1.69341 0.00073 0.03058 0.00000 0.03091 1.72432 D116 -2.52767 0.00042 -0.00963 0.00000 -0.00867 -2.53634 D117 2.77689 0.00331 0.02024 0.00000 0.02033 2.79722 D118 -1.44959 0.00229 0.03485 0.00000 0.03441 -1.41518 D119 0.61252 0.00198 -0.00535 0.00000 -0.00516 0.60736 D120 -1.66524 -0.00165 -0.02097 0.00000 -0.02690 -1.69214 D121 1.47793 -0.00340 -0.02597 0.00000 -0.03078 1.44715 D122 0.51145 -0.00103 -0.00579 0.00000 -0.00577 0.50568 D123 2.65274 -0.00090 -0.00858 0.00000 -0.00870 2.64404 D124 -1.51670 -0.00104 -0.00194 0.00000 -0.00194 -1.51864 D125 -1.49675 -0.00003 -0.00797 0.00000 -0.00793 -1.50467 D126 0.64454 0.00010 -0.01076 0.00000 -0.01086 0.63368 D127 2.75829 -0.00004 -0.00412 0.00000 -0.00410 2.75420 D128 2.62767 -0.00020 -0.00382 0.00000 -0.00348 2.62419 D129 -1.51423 -0.00006 -0.00661 0.00000 -0.00641 -1.52064 D130 0.59952 -0.00021 0.00004 0.00000 0.00035 0.59987 D131 -0.48705 -0.00077 -0.00490 0.00000 -0.00459 -0.49164 D132 1.57411 -0.00107 0.01386 0.00000 0.01434 1.58844 D133 -2.57796 0.00039 0.01292 0.00000 0.01332 -2.56465 D134 -2.64881 0.00019 -0.01335 0.00000 -0.01338 -2.66219 D135 -0.58765 -0.00010 0.00541 0.00000 0.00555 -0.58210 D136 1.54346 0.00136 0.00447 0.00000 0.00452 1.54799 D137 1.54263 -0.00009 -0.00533 0.00000 -0.00527 1.53737 D138 -2.67939 -0.00039 0.01343 0.00000 0.01366 -2.66573 D139 -0.54828 0.00107 0.01249 0.00000 0.01264 -0.53564 D140 0.14618 -0.00228 0.00005 0.00000 -0.00288 0.14330 Item Value Threshold Converged? Maximum Force 0.051702 0.000450 NO RMS Force 0.004808 0.000300 NO Maximum Displacement 0.392812 0.001800 NO RMS Displacement 0.069304 0.001200 NO Predicted change in Energy=-1.758591D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034722 -0.115144 -0.017336 2 6 0 0.050637 -0.033040 1.513000 3 6 0 1.447096 0.076370 2.186828 4 6 0 1.367756 0.081295 3.731421 5 6 0 2.732489 -0.177119 4.404673 6 6 0 2.521105 -0.917425 5.756099 7 6 0 3.800464 -1.356640 6.468030 8 1 0 3.551607 -1.836513 7.386206 9 1 0 4.359299 -2.053192 5.872267 10 1 0 4.456966 -0.548500 6.709704 11 1 0 1.903682 -0.315034 6.400030 12 1 0 1.935258 -1.780931 5.530047 13 1 0 3.301863 -0.807241 3.758396 14 7 0 3.593041 1.010973 4.503855 15 6 0 4.763560 1.114130 3.900595 16 6 0 5.470239 2.355413 4.449497 17 6 0 4.332914 3.173336 5.103033 18 6 0 3.327814 2.084512 5.500727 19 1 0 3.504206 1.729609 6.500345 20 1 0 2.312018 2.399818 5.465281 21 1 0 4.631666 3.756655 5.933844 22 1 0 3.899804 3.843644 4.391906 23 1 0 6.207310 2.024413 5.155282 24 1 0 5.998160 2.843105 3.672809 25 8 0 5.293838 0.283071 3.054962 26 1 0 0.862961 0.953840 4.110404 27 1 0 0.747242 -0.749134 4.000343 28 1 0 2.025375 -0.775380 1.911904 29 7 0 2.227481 1.198434 1.636059 30 6 0 3.368888 1.057294 1.012715 31 6 0 3.850905 2.436794 0.566545 32 6 0 2.576846 3.300990 0.587044 33 6 0 1.755664 2.603571 1.692208 34 1 0 1.925335 3.011174 2.676108 35 1 0 0.708442 2.643301 1.512983 36 1 0 2.725689 4.333158 0.771884 37 1 0 2.066012 3.219914 -0.344240 38 1 0 4.573572 2.767605 1.292269 39 1 0 4.355398 2.364672 -0.358896 40 8 0 3.898641 -0.143762 0.870144 41 1 0 -0.567320 0.783426 1.843969 42 1 0 -0.384946 -0.915209 1.927923 43 1 0 -0.961131 -0.260924 -0.366352 44 1 0 0.402296 0.773649 -0.487476 45 1 0 0.625304 -0.932681 -0.376564 46 1 0 4.828854 -0.340185 1.865296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532620 0.000000 3 C 2.624846 1.554385 0.000000 4 C 3.983559 2.582492 1.546637 0.000000 5 C 5.180343 3.946500 2.575913 1.543549 0.000000 6 C 6.337059 4.988912 3.857566 2.535149 1.555342 7 C 7.601454 6.353380 5.091222 3.933796 2.605625 8 H 8.375203 7.071340 5.926349 4.669545 3.509143 9 H 7.559459 6.453588 5.157365 4.253068 2.884440 10 H 8.062079 6.832801 5.468655 4.337054 2.902571 11 H 6.686969 5.234154 4.255906 2.750594 2.165039 12 H 6.095928 4.769023 3.855513 2.650471 2.115244 13 H 5.040770 4.026370 2.586649 2.128613 1.067199 14 N 5.862673 4.752242 3.293505 2.532361 1.470357 15 C 6.262843 5.406316 3.874645 3.553428 2.458997 16 C 7.456614 6.610584 5.147756 4.745273 3.729746 17 C 7.450285 6.442600 5.140370 4.498245 3.778177 18 C 6.792052 5.579058 4.307164 3.314386 2.582774 19 H 7.610559 6.317253 5.056810 3.866304 2.936495 20 H 6.447496 5.162671 4.110323 3.045235 2.818207 21 H 8.458089 7.408879 6.142159 5.386284 4.628155 22 H 7.074763 6.175181 5.007045 4.582879 4.186803 23 H 8.332738 7.443383 5.938538 5.405957 4.181452 24 H 7.611242 6.950541 5.529480 5.391815 4.507991 25 O 6.103761 5.474371 3.948900 3.989039 2.931553 26 H 4.343610 2.894877 2.193470 1.076932 2.204722 27 H 4.129331 2.680472 2.111892 1.070966 2.105205 28 H 2.849663 2.147041 1.065583 2.115891 2.659290 29 N 3.044240 2.504061 1.473559 2.525404 3.132475 30 C 3.681342 3.528442 2.456428 3.514038 3.665264 31 C 4.627802 4.630107 3.738344 4.661635 4.776465 32 C 4.300888 4.284260 3.772774 4.659983 5.166793 33 C 3.643569 3.144989 2.593571 3.266610 4.005482 34 H 4.539044 3.759595 3.013500 3.163664 3.715460 35 H 3.225647 2.755996 2.754780 3.452541 4.518120 36 H 5.258476 5.173862 4.664453 5.355482 5.791356 37 H 3.918624 4.253562 4.083042 5.191291 5.876751 38 H 5.534118 5.324404 4.221118 4.841795 4.663480 39 H 4.993435 5.271052 4.491688 5.556124 5.637918 40 O 3.964632 3.902904 2.791449 3.826609 3.722085 41 H 2.152752 1.076118 2.162257 2.792845 4.285860 42 H 2.144822 1.067762 2.099199 2.705104 4.049378 43 H 1.065264 2.146524 3.525911 4.725734 6.034279 44 H 1.070558 2.185478 2.954608 4.382985 5.501534 45 H 1.070606 2.170264 2.874805 4.295919 5.279330 46 H 5.155448 4.801022 3.422454 3.954651 3.296933 6 7 8 9 10 6 C 0.000000 7 C 1.528566 0.000000 8 H 2.136330 1.065484 0.000000 9 H 2.163890 1.073506 1.729546 0.000000 10 H 2.189298 1.068873 1.713565 1.724801 0.000000 11 H 1.076444 2.165029 2.450122 3.054469 2.582569 12 H 1.067689 2.130453 2.461910 2.463172 3.044583 13 H 2.147683 2.809370 3.779257 2.671894 3.179848 14 N 2.536904 3.083277 4.051894 3.442210 2.836212 15 C 3.549466 3.691067 4.724892 3.752711 3.278633 16 C 4.595222 4.543342 5.466045 4.763849 3.816801 17 C 4.521446 4.761029 5.560747 5.282899 4.055718 18 C 3.118913 3.605634 4.356553 4.280490 3.109560 19 H 2.920133 3.100603 3.674809 3.928772 2.478177 20 H 3.336524 4.163166 4.813838 4.917957 3.852528 21 H 5.131577 5.207881 5.878725 5.816554 4.377995 22 H 5.140973 5.600278 6.430495 6.097154 4.997355 23 H 4.754314 4.352899 5.190042 4.533881 3.478479 24 H 5.529158 5.502816 6.455522 5.612237 4.806350 25 O 4.052824 4.070362 5.127151 3.777392 3.840444 26 H 2.993224 4.418783 5.074029 4.936678 4.682976 27 H 2.501518 3.972493 4.528898 4.272191 4.598145 28 H 3.878629 4.924133 5.781295 4.771213 5.383586 29 N 4.640884 5.687760 6.635390 5.750058 5.810702 30 C 5.207489 5.981120 7.002064 5.854168 6.018154 31 C 6.320650 7.015711 8.053478 6.969155 6.856945 32 C 6.672125 7.601101 8.577453 7.731622 7.472643 33 C 5.431254 6.532453 7.440522 6.777702 6.512131 34 H 5.027442 6.080507 6.951967 6.464318 5.945614 35 H 5.828255 7.079026 7.914990 7.374901 7.158557 36 H 7.242436 8.122501 9.082744 8.334750 7.879443 37 H 7.385041 8.388098 9.355974 8.468162 8.347200 38 H 6.141485 6.663001 7.705737 6.652997 6.352854 39 H 7.178437 7.795064 8.847748 7.638385 7.646045 40 O 5.135048 5.728616 6.741284 5.373952 5.880137 41 H 5.266501 6.711137 7.385529 6.967436 7.119892 42 H 4.806253 6.190726 6.792503 6.273812 6.814985 43 H 7.073992 8.401318 9.107658 8.392828 8.916784 44 H 6.806711 8.028994 8.872766 8.005950 8.365873 45 H 6.419023 7.557106 8.345104 7.365199 8.065013 46 H 4.560401 4.824512 5.860956 4.383000 4.863125 11 12 13 14 15 11 H 0.000000 12 H 1.704911 0.000000 13 H 3.029094 2.440170 0.000000 14 N 2.864910 3.405296 1.986553 0.000000 15 C 4.058150 4.363001 2.418356 1.320862 0.000000 16 C 4.863763 5.547343 3.896390 2.309620 1.530187 17 C 4.444333 5.520494 4.326212 2.362677 2.423148 18 C 2.931675 4.108737 3.376185 1.488820 2.358692 19 H 2.598519 3.965724 3.740967 2.123748 2.953555 20 H 2.900158 4.198191 3.765431 2.119965 3.179826 21 H 4.923198 6.172400 5.227819 3.265330 3.336830 22 H 5.031070 6.065529 4.731764 2.851431 2.904773 23 H 5.054070 5.733369 4.290825 2.878510 2.118318 24 H 5.846052 6.429480 4.538983 3.135593 2.136698 25 O 4.800038 4.654698 2.377302 2.349860 1.298826 26 H 2.817008 3.262542 3.028788 2.758878 3.909525 27 H 2.698943 2.194534 2.566710 3.383796 4.428601 28 H 4.513314 3.756356 2.244987 3.516652 3.875925 29 N 5.009076 4.911736 3.111485 3.181846 3.401018 30 C 5.749198 5.524229 3.319600 3.498635 3.207521 31 C 6.737490 6.789348 4.584006 4.195457 3.701117 32 C 6.878923 7.118344 5.240294 4.649541 4.532515 33 C 5.541096 5.829675 4.277090 3.717214 4.017816 34 H 4.993167 5.577574 4.200769 3.181619 3.626798 35 H 5.836401 6.100468 4.865588 4.464383 4.948034 36 H 7.345571 7.787617 5.972849 5.071175 4.929898 37 H 7.616258 7.715750 5.880215 5.542135 5.452497 38 H 6.536069 6.753417 4.525323 3.789654 3.094098 39 H 7.672993 7.597549 5.303118 5.104903 4.457995 40 O 5.881228 5.315063 3.022970 3.825004 3.393231 41 H 5.298128 5.140622 4.600633 4.943215 5.723405 42 H 5.059424 4.371283 4.117626 5.115660 5.875097 43 H 7.348061 6.742922 5.956938 6.788012 7.271155 44 H 7.132821 6.714643 5.379045 5.928791 6.196105 45 H 6.923725 6.109301 4.927230 6.033552 6.293544 46 H 5.396395 4.886619 2.476625 3.211674 2.502346 16 17 18 19 20 16 C 0.000000 17 C 1.545839 0.000000 18 C 2.401761 1.534251 0.000000 19 H 2.909106 2.173382 1.075317 0.000000 20 H 3.317853 2.193986 1.064197 1.715183 0.000000 21 H 2.206801 1.058187 2.164182 2.387678 2.727879 22 H 2.164352 1.068924 2.156665 3.011837 2.399548 23 H 1.072831 2.199117 2.900766 3.033624 3.925599 24 H 1.058201 2.219828 3.323777 3.931239 4.122754 25 O 2.504085 3.670368 3.618315 4.143177 4.379669 26 H 4.827671 4.236986 3.047445 3.645520 2.454855 27 H 5.669802 5.427591 4.115830 4.471580 3.809261 28 H 5.301729 5.576773 4.770218 5.432835 4.773943 29 N 4.446292 4.511429 4.114793 5.057020 4.014151 30 C 4.232288 4.705070 4.604250 5.530317 4.769139 31 C 4.207871 4.621098 4.974322 5.985841 5.134895 32 C 4.917762 4.847084 5.117426 6.188406 4.967840 33 C 4.632741 4.312838 4.152818 5.190317 3.819309 34 H 4.017621 3.422382 3.286962 4.331285 2.881451 35 H 5.601849 5.128956 4.803692 5.790070 4.272165 36 H 4.996886 4.763109 5.270761 6.340333 5.092828 37 H 5.942731 5.900322 6.086454 7.151067 5.872275 38 H 3.307870 3.839851 4.441807 5.417106 4.760664 39 H 4.935950 5.521514 5.955636 6.940967 6.172331 40 O 4.639781 5.395284 5.170431 5.946786 5.486571 41 H 6.761069 6.351808 5.498798 6.257350 4.900736 42 H 7.165089 7.003979 5.962201 6.559543 5.547605 43 H 8.449860 8.350762 7.636670 8.429293 7.197290 44 H 7.249809 7.243069 6.792319 7.704891 6.459627 45 H 7.587874 7.786639 7.137897 7.916297 6.933809 46 H 3.788894 4.803512 4.620458 5.246181 5.177062 21 22 23 24 25 21 H 0.000000 22 H 1.709025 0.000000 23 H 2.467685 3.035940 0.000000 24 H 2.795381 2.433367 1.706378 0.000000 25 O 4.559848 4.050732 2.877159 2.726092 0.000000 26 H 5.038238 4.201503 5.549772 5.489178 4.603972 27 H 6.255343 5.584405 6.232078 6.370526 4.757176 28 H 6.596066 5.567699 5.987230 5.654842 3.620739 29 N 5.549374 4.169950 5.376449 4.590350 3.500531 30 C 5.753145 4.411865 5.113983 4.144671 2.911293 31 C 5.582071 4.076150 5.174863 3.797982 3.593438 32 C 5.746145 4.064684 5.973166 4.630010 4.751894 33 C 5.252853 3.663807 5.669696 4.688168 4.445278 34 H 4.300327 2.745085 5.045325 4.196375 4.351194 35 H 6.014587 4.462489 6.624720 5.717157 5.382773 36 H 5.532715 3.837020 6.055259 4.620031 5.311407 37 H 6.803309 5.116924 6.987440 5.633867 5.531590 38 H 4.746137 3.349562 4.259613 2.775270 3.130300 39 H 6.450777 4.996503 5.826793 4.379750 4.107087 40 O 6.433634 5.319983 5.328541 4.602639 2.627203 41 H 7.252354 5.984322 7.642019 7.119864 6.005834 42 H 7.939780 6.861266 7.906647 7.610098 5.912249 43 H 9.333423 7.944632 9.332617 8.624473 7.150242 44 H 8.247378 6.742833 8.191661 7.273535 6.059432 45 H 8.823949 7.501596 8.396697 7.715022 5.920189 46 H 5.777202 4.975069 4.279658 3.842879 1.421254 26 27 28 29 30 26 H 0.000000 27 H 1.710446 0.000000 28 H 3.028995 2.448651 0.000000 29 N 2.836216 3.402053 2.003217 0.000000 30 C 3.985731 4.366020 2.443821 1.308162 0.000000 31 C 4.866816 5.619059 3.931998 2.304973 1.527883 32 C 4.567338 5.603710 4.321593 2.375548 2.417167 33 C 3.060425 4.193452 3.396810 1.483298 2.335632 34 H 2.723686 4.157092 3.864195 2.111639 2.944209 35 H 3.102378 4.206791 3.685218 2.100064 3.137461 36 H 5.102476 6.337736 5.280838 3.289606 3.347087 37 H 5.140649 6.030581 4.588487 2.834438 2.866311 38 H 5.000026 5.860198 4.407947 2.843348 2.110587 39 H 5.844844 6.458912 4.521666 3.141336 2.136295 40 O 4.573770 4.482849 2.234576 2.276158 1.320417 41 H 2.685419 2.954110 3.025981 2.833085 4.032335 42 H 3.132704 2.367352 2.414427 3.373047 4.338161 43 H 4.984406 4.714330 3.791349 4.038146 4.731658 44 H 4.624411 4.751671 3.284951 2.832163 3.336420 45 H 4.873225 4.382451 2.687384 3.340551 3.662970 46 H 4.737438 4.624416 2.837439 3.031013 2.193477 31 32 33 34 35 31 C 0.000000 32 C 1.539637 0.000000 33 C 2.384317 1.543412 0.000000 34 H 2.913415 2.207408 1.078419 0.000000 35 H 3.288383 2.186516 1.063191 1.723084 0.000000 36 H 2.214605 1.059099 2.186188 2.452403 2.733885 37 H 2.151430 1.065278 2.150190 3.030820 2.371657 38 H 1.076271 2.183748 2.850870 2.997915 3.873421 39 H 1.056483 2.221428 3.320048 3.941373 4.108753 40 O 2.598792 3.700487 3.579941 4.136310 4.284663 41 H 4.887346 4.219452 2.955032 3.445090 2.279530 42 H 5.570611 5.324143 4.125480 4.616672 3.745753 43 H 5.594968 5.110135 4.452412 5.319292 3.841080 44 H 3.971135 3.502958 3.151387 4.163464 2.755206 45 H 4.758920 4.760360 4.250013 5.153919 4.045362 46 H 3.217880 4.468067 4.259126 4.507709 5.099325 36 37 38 39 40 36 H 0.000000 37 H 1.708865 0.000000 38 H 2.477181 3.028301 0.000000 39 H 2.794558 2.443961 1.713564 0.000000 40 O 4.629070 4.018405 3.018241 2.830443 0.000000 41 H 4.959221 4.202282 5.538060 5.620152 4.663992 42 H 6.209496 5.316875 6.209193 6.201453 4.479190 43 H 5.999485 4.613059 6.523492 5.929527 5.015977 44 H 4.433311 2.961871 4.954079 4.263203 3.861244 45 H 5.784429 4.395535 5.662680 4.978600 3.590461 46 H 5.240133 5.018930 3.170471 3.533758 1.376302 41 42 43 44 45 41 H 0.000000 42 H 1.710458 0.000000 43 H 2.476140 2.454338 0.000000 44 H 2.525052 3.050597 1.715793 0.000000 45 H 3.049285 2.516262 1.722828 1.724412 0.000000 46 H 5.511956 5.245788 6.205679 5.135229 4.800711 46 46 H 0.000000 Stoichiometry C15H27N2O2(1+) Framework group C1[X(C15H27N2O2)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.943261 1.777557 0.043175 2 6 0 -2.593881 2.107240 -0.604441 3 6 0 -1.356792 1.341711 -0.057003 4 6 0 -0.033382 1.791155 -0.719326 5 6 0 1.216670 1.318240 0.052856 6 6 0 2.365556 2.352054 -0.121440 7 6 0 3.623734 2.076171 0.701599 8 1 0 4.353401 2.826256 0.501063 9 1 0 3.413259 2.093259 1.754131 10 1 0 4.080966 1.134560 0.485273 11 1 0 2.598359 2.453618 -1.167489 12 1 0 1.959324 3.295337 0.170369 13 1 0 0.961503 1.266271 1.087797 14 7 0 1.614398 -0.068634 -0.230593 15 6 0 1.621358 -1.024481 0.680990 16 6 0 2.339386 -2.238349 0.087330 17 6 0 2.321400 -1.973964 -1.435627 18 6 0 2.286327 -0.441717 -1.505704 19 1 0 3.276638 -0.025213 -1.551721 20 1 0 1.756701 -0.059192 -2.345756 21 1 0 3.147970 -2.373940 -1.961518 22 1 0 1.441176 -2.391041 -1.875913 23 1 0 3.330699 -2.262025 0.496846 24 1 0 1.864034 -3.129194 0.403911 25 8 0 1.187754 -0.955274 1.903343 26 1 0 -0.002201 1.553309 -1.769202 27 1 0 -0.022253 2.860763 -0.666574 28 1 0 -1.263591 1.546055 0.984642 29 7 0 -1.564030 -0.116801 -0.091242 30 6 0 -1.569572 -0.878503 0.972274 31 6 0 -1.843721 -2.316986 0.536340 32 6 0 -2.486811 -2.168368 -0.854642 33 6 0 -1.842828 -0.855054 -1.347199 34 1 0 -0.928126 -1.004899 -1.898430 35 1 0 -2.492609 -0.286094 -1.967235 36 1 0 -2.333841 -2.978402 -1.519575 37 1 0 -3.539510 -2.037043 -0.757718 38 1 0 -0.892447 -2.818149 0.488691 39 1 0 -2.418024 -2.816499 1.269019 40 8 0 -1.355561 -0.350159 2.163304 41 1 0 -2.653513 1.968222 -1.669874 42 1 0 -2.363822 3.139520 -0.457517 43 1 0 -4.704390 2.408221 -0.353980 44 1 0 -4.254221 0.767819 -0.129533 45 1 0 -3.921222 1.926846 1.103093 46 1 0 -0.029499 -0.517099 2.491783 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5070724 0.3220423 0.2577112 Standard basis: 6-31G(d) (6D, 7F) There are 339 symmetry adapted cartesian basis functions of A symmetry. There are 339 symmetry adapted basis functions of A symmetry. 339 basis functions, 640 primitive gaussians, 339 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1669.8453791756 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 339 RedAO= T EigKep= 2.33D-03 NBF= 339 NBsUse= 339 1.00D-06 EigRej= -1.00D+00 NBFU= 339 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134864/Gau-1891055.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999970 0.003293 -0.006209 0.003336 Ang= 0.89 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -847.584635951 A.U. after 13 cycles NFock= 13 Conv=0.51D-08 -V/T= 2.0091 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 0.006570239 0.000196876 0.017678221 2 6 0.017914515 0.007752774 -0.004543307 3 6 -0.013895038 0.008179098 0.000146745 4 6 0.016836711 0.003675717 -0.014988347 5 6 -0.009641409 0.000731180 0.009427309 6 6 0.020720228 0.014384960 -0.007236654 7 6 -0.011574965 0.003605014 -0.010792122 8 1 -0.004553403 -0.010348150 0.017468397 9 1 0.007388043 -0.010245519 -0.008928178 10 1 0.010077886 0.016307232 0.003332422 11 1 -0.006872770 0.009397730 0.009690654 12 1 -0.009887954 -0.016241304 -0.004815666 13 1 0.006980404 -0.016168855 -0.009558839 14 7 -0.022608144 -0.004256730 0.013890514 15 6 0.024622010 -0.016208204 -0.018088024 16 6 -0.018316060 -0.009139789 -0.001698403 17 6 0.003126888 -0.025374403 -0.009364412 18 6 0.017748790 -0.001391163 -0.013077574 19 1 0.004624901 -0.008605252 0.011473118 20 1 -0.019939860 0.005477655 -0.004689654 21 1 0.010012739 0.011593501 0.019519032 22 1 -0.007606151 0.010275068 -0.013594963 23 1 0.010581040 -0.005352189 0.012649110 24 1 0.011979101 0.014335224 -0.017803890 25 8 -0.012172385 0.014155979 0.005543674 26 1 -0.003764397 0.012616721 0.005043782 27 1 -0.011156091 -0.012195892 0.002276804 28 1 0.007460771 -0.016611875 -0.006511799 29 7 -0.020170155 0.009330794 0.008046522 30 6 0.012714379 -0.027630421 -0.002265524 31 6 -0.008818934 -0.012308853 0.007799133 32 6 0.005120623 -0.029146448 0.015529660 33 6 0.010655081 -0.004137548 -0.011178781 34 1 0.005461779 0.003576390 0.011221222 35 1 -0.020413725 -0.000358626 -0.004052131 36 1 0.007486491 0.021880293 0.006797811 37 1 -0.009966410 -0.003061267 -0.018028110 38 1 0.011116176 0.005402513 0.009800593 39 1 0.011339075 0.000525947 -0.024556200 40 8 0.028781358 0.025250192 0.028256729 41 1 -0.009104851 0.011220892 0.004491484 42 1 -0.009341244 -0.016770524 0.006076040 43 1 -0.019767331 -0.003046439 -0.005485077 44 1 0.006551198 0.015806340 -0.006028429 45 1 0.009936472 -0.013890506 -0.004847732 46 1 -0.036235622 0.036811868 -0.004025160 ------------------------------------------------------------------- Cartesian Forces: Max 0.036811868 RMS 0.013338787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044054454 RMS 0.008409093 Search for a local minimum. Step number 4 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00286 0.00300 0.00378 Eigenvalues --- 0.00458 0.00477 0.00699 0.00860 0.00911 Eigenvalues --- 0.00937 0.01371 0.01433 0.01470 0.01793 Eigenvalues --- 0.02485 0.02930 0.03076 0.03102 0.03146 Eigenvalues --- 0.03193 0.03448 0.03578 0.03639 0.03784 Eigenvalues --- 0.04234 0.04596 0.04675 0.04697 0.04771 Eigenvalues --- 0.04812 0.04827 0.04971 0.05173 0.05185 Eigenvalues --- 0.05224 0.05229 0.05373 0.05503 0.05556 Eigenvalues --- 0.05615 0.05618 0.05849 0.06004 0.06028 Eigenvalues --- 0.06316 0.06519 0.06675 0.06991 0.07195 Eigenvalues --- 0.07803 0.08346 0.08452 0.08528 0.08580 Eigenvalues --- 0.08597 0.08691 0.08769 0.08942 0.09466 Eigenvalues --- 0.09609 0.10861 0.10942 0.12545 0.12649 Eigenvalues --- 0.13485 0.15781 0.15983 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16012 0.16323 0.18252 Eigenvalues --- 0.19183 0.20744 0.21454 0.21575 0.21922 Eigenvalues --- 0.22006 0.22806 0.23291 0.23676 0.24320 Eigenvalues --- 0.24561 0.27444 0.27536 0.27602 0.27794 Eigenvalues --- 0.27848 0.27871 0.28040 0.28228 0.28854 Eigenvalues --- 0.28947 0.29787 0.29810 0.31871 0.31882 Eigenvalues --- 0.31928 0.31938 0.31978 0.31986 0.31994 Eigenvalues --- 0.32011 0.32029 0.32041 0.32049 0.32052 Eigenvalues --- 0.32062 0.32064 0.32089 0.32106 0.32133 Eigenvalues --- 0.32148 0.32156 0.32167 0.32176 0.32206 Eigenvalues --- 0.32275 0.32299 0.32477 0.35336 0.35986 Eigenvalues --- 0.36369 0.36844 0.39798 0.43863 0.46766 Eigenvalues --- 0.85014 0.97011 RFO step: Lambda=-5.72492400D-02 EMin= 2.29999999D-03 Quartic linear search produced a step of -0.08278. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.913 Iteration 1 RMS(Cart)= 0.04294161 RMS(Int)= 0.00890481 Iteration 2 RMS(Cart)= 0.01796800 RMS(Int)= 0.00017020 Iteration 3 RMS(Cart)= 0.00009040 RMS(Int)= 0.00016441 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00016441 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89623 -0.00130 0.00016 -0.00310 -0.00295 2.89328 R2 2.01306 0.02069 0.00298 0.03546 0.03844 2.05150 R3 2.02306 0.01802 0.00262 0.03100 0.03362 2.05668 R4 2.02315 0.01772 0.00263 0.03033 0.03297 2.05612 R5 2.93736 -0.00575 -0.00066 -0.01241 -0.01308 2.92428 R6 2.03357 0.01512 0.00236 0.02589 0.02825 2.06181 R7 2.01778 0.02003 0.00293 0.03445 0.03738 2.05515 R8 2.92272 -0.00379 -0.00011 -0.00881 -0.00918 2.91354 R9 2.01366 0.01901 0.00306 0.03210 0.03516 2.04882 R10 2.78462 0.00417 -0.00110 0.00829 0.00733 2.79195 R11 2.91688 0.00479 0.00024 0.00806 0.00806 2.92495 R12 2.03511 0.01376 0.00222 0.02338 0.02559 2.06070 R13 2.02383 0.01649 0.00253 0.02808 0.03061 2.05444 R14 2.93917 -0.00510 -0.00059 -0.01125 -0.01184 2.92733 R15 2.01671 0.01906 0.00289 0.03242 0.03532 2.05203 R16 2.77857 0.00383 -0.00020 0.00620 0.00572 2.78430 R17 2.88857 0.00182 0.00046 0.00309 0.00355 2.89213 R18 2.03419 0.01500 0.00244 0.02558 0.02801 2.06220 R19 2.01764 0.01958 0.00290 0.03360 0.03650 2.05414 R20 2.01347 0.02078 0.00297 0.03566 0.03863 2.05211 R21 2.02863 0.01545 0.00237 0.02631 0.02868 2.05731 R22 2.01988 0.01927 0.00274 0.03331 0.03604 2.05592 R23 2.49607 0.01484 0.00385 0.01375 0.01755 2.51362 R24 2.81346 -0.00725 -0.00200 -0.01058 -0.01261 2.80086 R25 2.89163 -0.00645 -0.00082 -0.01222 -0.01302 2.87861 R26 2.45443 -0.04405 -0.00548 -0.02552 -0.03076 2.42366 R27 2.92121 -0.00441 -0.00058 -0.01017 -0.01076 2.91045 R28 2.02736 0.01724 0.00257 0.02967 0.03224 2.05960 R29 1.99971 0.02565 0.00344 0.04418 0.04762 2.04733 R30 2.89931 0.00493 0.00034 0.01015 0.01052 2.90984 R31 1.99968 0.02454 0.00348 0.04196 0.04544 2.04512 R32 2.01997 0.01857 0.00282 0.03179 0.03461 2.05459 R33 2.03206 0.01426 0.00240 0.02392 0.02632 2.05837 R34 2.01104 0.02081 0.00301 0.03549 0.03849 2.04953 R35 2.68578 -0.02494 0.02633 -0.24661 -0.21991 2.46588 R36 2.47207 0.01534 0.00437 0.01222 0.01668 2.48875 R37 2.80303 -0.00448 -0.00191 -0.00476 -0.00660 2.79643 R38 2.88728 -0.00866 -0.00072 -0.01713 -0.01786 2.86942 R39 2.49523 -0.04186 -0.00691 -0.02504 -0.03207 2.46315 R40 2.90949 -0.00135 -0.00013 -0.00330 -0.00346 2.90603 R41 2.03386 0.01573 0.00235 0.02705 0.02940 2.06326 R42 1.99646 0.02689 0.00353 0.04644 0.04997 2.04643 R43 2.91663 0.00274 -0.00031 0.00334 0.00296 2.91958 R44 2.00141 0.02356 0.00342 0.04014 0.04356 2.04497 R45 2.01308 0.02077 0.00312 0.03553 0.03864 2.05173 R46 2.03792 0.01245 0.00197 0.02123 0.02320 2.06111 R47 2.00914 0.02078 0.00307 0.03529 0.03837 2.04751 R48 2.60083 -0.04355 0.02994 -0.37599 -0.34576 2.25508 A1 1.92216 -0.00116 0.00047 -0.00457 -0.00411 1.91805 A2 1.97193 -0.00235 -0.00078 -0.00715 -0.00795 1.96398 A3 1.95004 -0.00081 -0.00034 -0.00221 -0.00256 1.94748 A4 1.86576 0.00181 0.00021 0.00583 0.00602 1.87179 A5 1.87681 0.00111 0.00009 0.00386 0.00395 1.88075 A6 1.87257 0.00172 0.00040 0.00529 0.00567 1.87824 A7 2.03304 -0.00773 -0.00212 -0.01940 -0.02150 2.01153 A8 1.91961 0.00241 -0.00032 0.00641 0.00613 1.92574 A9 1.91720 0.00054 -0.00085 -0.00069 -0.00153 1.91567 A10 1.90622 0.00268 0.00053 0.00763 0.00817 1.91439 A11 1.82988 0.00378 0.00265 0.00843 0.01102 1.84089 A12 1.84737 -0.00116 0.00041 -0.00093 -0.00056 1.84682 A13 1.96824 0.00437 -0.00099 0.01228 0.01158 1.97982 A14 1.89594 -0.00108 -0.00132 -0.00167 -0.00308 1.89286 A15 1.94696 -0.00171 -0.00028 0.00067 0.00043 1.94739 A16 1.86298 -0.00198 -0.00007 -0.00206 -0.00213 1.86085 A17 1.98015 -0.00277 -0.00072 -0.01560 -0.01665 1.96350 A18 1.79756 0.00302 0.00372 0.00607 0.00996 1.80752 A19 1.97111 -0.00374 0.00126 -0.01292 -0.01241 1.95870 A20 1.95851 0.00190 -0.00103 0.00392 0.00288 1.96139 A21 1.85253 -0.00044 0.00021 -0.00062 0.00006 1.85260 A22 1.97859 0.00087 -0.00160 -0.00077 -0.00199 1.97659 A23 1.84724 0.00160 0.00151 0.00791 0.00947 1.85671 A24 1.84242 -0.00001 -0.00018 0.00416 0.00385 1.84626 A25 1.91613 0.01023 0.00138 0.03087 0.03217 1.94830 A26 1.88223 -0.00384 -0.00015 -0.00687 -0.00698 1.87525 A27 1.99502 -0.00066 -0.00072 -0.01359 -0.01427 1.98075 A28 1.89406 -0.00162 -0.00150 -0.00423 -0.00571 1.88834 A29 1.98836 -0.01048 -0.00302 -0.02458 -0.02722 1.96114 A30 1.77797 0.00592 0.00421 0.01763 0.02164 1.79961 A31 2.01275 -0.00200 -0.00040 -0.00667 -0.00705 2.00570 A32 1.90855 0.00119 -0.00039 0.00467 0.00430 1.91285 A33 1.84997 0.00026 0.00207 -0.00295 -0.00088 1.84909 A34 1.94148 -0.00045 -0.00231 0.00012 -0.00217 1.93931 A35 1.90231 0.00074 0.00035 0.00189 0.00224 1.90454 A36 1.83850 0.00053 0.00096 0.00369 0.00465 1.84315 A37 1.91270 0.00131 0.00060 0.00421 0.00483 1.91753 A38 1.94299 -0.00047 0.00067 -0.00288 -0.00223 1.94077 A39 1.98463 -0.00362 -0.00136 -0.01091 -0.01228 1.97235 A40 1.88346 -0.00033 -0.00067 0.00029 -0.00038 1.88308 A41 1.86411 0.00138 0.00036 0.00490 0.00527 1.86939 A42 1.87164 0.00193 0.00039 0.00514 0.00550 1.87714 A43 2.15430 0.00789 -0.00111 0.01818 0.01646 2.17076 A44 2.12180 0.00258 0.00264 0.00400 0.00707 2.12887 A45 1.99036 -0.01045 -0.00137 -0.02209 -0.02327 1.96709 A46 1.88471 0.00931 0.00090 0.02542 0.02627 1.91098 A47 2.22583 0.00029 -0.00022 -0.00180 -0.00210 2.22373 A48 2.17007 -0.00947 -0.00060 -0.02281 -0.02335 2.14672 A49 1.81428 -0.00514 -0.00073 -0.01372 -0.01454 1.79975 A50 1.87864 0.00080 0.00021 0.00110 0.00133 1.87996 A51 1.91874 0.00439 0.00123 0.01403 0.01523 1.93397 A52 1.97207 0.00064 -0.00137 0.00024 -0.00118 1.97089 A53 2.01916 -0.00067 -0.00129 -0.00302 -0.00420 2.01497 A54 1.85699 0.00025 0.00198 0.00212 0.00406 1.86105 A55 1.78859 0.00408 0.00104 0.00925 0.01025 1.79883 A56 1.99971 -0.00382 -0.00095 -0.01141 -0.01232 1.98739 A57 1.92692 -0.00056 -0.00073 -0.00329 -0.00404 1.92288 A58 1.95265 0.00034 0.00049 0.00256 0.00307 1.95573 A59 1.93054 -0.00213 -0.00030 -0.00517 -0.00541 1.92514 A60 1.86611 0.00195 0.00041 0.00751 0.00789 1.87400 A61 1.79411 0.00297 0.00058 0.00548 0.00600 1.80011 A62 1.93396 -0.00284 -0.00115 -0.01496 -0.01614 1.91782 A63 1.94055 -0.00260 0.00068 -0.00981 -0.00908 1.93146 A64 1.94736 -0.00050 -0.00082 0.00473 0.00397 1.95133 A65 1.98932 0.00033 -0.00093 0.00326 0.00232 1.99164 A66 1.86014 0.00233 0.00151 0.00983 0.01122 1.87137 A67 2.33506 -0.00585 0.00158 -0.00977 -0.00718 2.32788 A68 2.16281 0.00122 -0.00160 0.00503 0.00390 2.16670 A69 2.13973 0.00520 0.00228 0.00696 0.00884 2.14857 A70 1.97990 -0.00642 -0.00070 -0.01182 -0.01260 1.96730 A71 1.89336 0.00897 0.00036 0.02496 0.02529 1.91865 A72 2.09399 0.00965 0.00359 0.02101 0.02484 2.11883 A73 2.29583 -0.01861 -0.00395 -0.04598 -0.05016 2.24567 A74 1.81506 -0.00805 -0.00133 -0.01991 -0.02127 1.79379 A75 1.86758 0.00258 0.00077 0.00288 0.00355 1.87113 A76 1.92283 0.00465 0.00139 0.01641 0.01783 1.94066 A77 1.95425 -0.00030 -0.00076 -0.00084 -0.00159 1.95267 A78 2.03212 0.00225 -0.00170 0.00397 0.00233 2.03445 A79 1.86608 -0.00090 0.00173 -0.00202 -0.00033 1.86574 A80 1.76826 0.00920 0.00165 0.02190 0.02348 1.79174 A81 2.01867 -0.00612 -0.00145 -0.01944 -0.02092 1.99775 A82 1.92033 -0.00122 -0.00059 -0.00172 -0.00224 1.91808 A83 1.97163 -0.00218 -0.00008 -0.00283 -0.00273 1.96889 A84 1.91395 -0.00299 -0.00024 -0.00723 -0.00747 1.90648 A85 1.86935 0.00321 0.00070 0.00912 0.00975 1.87909 A86 1.80463 -0.00321 0.00006 -0.01072 -0.01059 1.79404 A87 1.92041 0.00043 -0.00069 -0.00299 -0.00368 1.91674 A88 1.92019 0.00045 0.00131 -0.00037 0.00089 1.92107 A89 1.98100 -0.00002 -0.00154 0.00125 -0.00047 1.98053 A90 1.96760 0.00141 -0.00024 0.00532 0.00515 1.97275 A91 1.86988 0.00086 0.00108 0.00671 0.00779 1.87767 A92 1.89960 -0.00927 -0.00594 0.00869 0.00308 1.90267 A93 2.43995 0.02841 -0.00527 0.09182 0.08747 2.52742 D1 3.06700 0.00018 0.00102 -0.00121 -0.00017 3.06684 D2 -1.03579 -0.00019 -0.00016 -0.00058 -0.00075 -1.03654 D3 0.99082 0.00012 -0.00034 0.00161 0.00124 0.99206 D4 -1.13123 0.00013 0.00110 -0.00169 -0.00056 -1.13179 D5 1.04916 -0.00024 -0.00008 -0.00107 -0.00115 1.04801 D6 3.07577 0.00007 -0.00026 0.00112 0.00084 3.07661 D7 0.98240 0.00008 0.00082 -0.00159 -0.00075 0.98165 D8 -3.12039 -0.00029 -0.00037 -0.00097 -0.00134 -3.12173 D9 -1.09379 0.00002 -0.00055 0.00123 0.00066 -1.09313 D10 -3.09058 -0.00013 -0.00081 -0.00264 -0.00354 -3.09413 D11 -1.02916 -0.00065 -0.00232 0.00116 -0.00119 -1.03035 D12 0.94036 0.00145 0.00123 0.00785 0.00923 0.94958 D13 1.00543 0.00032 0.00080 -0.00279 -0.00207 1.00336 D14 3.06686 -0.00020 -0.00071 0.00101 0.00028 3.06714 D15 -1.24681 0.00190 0.00284 0.00770 0.01070 -1.23611 D16 -0.96769 -0.00138 -0.00126 -0.00920 -0.01060 -0.97829 D17 1.09374 -0.00190 -0.00278 -0.00541 -0.00825 1.08549 D18 3.06325 0.00020 0.00078 0.00128 0.00217 3.06542 D19 2.88234 -0.00115 0.00320 -0.00753 -0.00442 2.87793 D20 -1.13819 -0.00154 0.00116 -0.01651 -0.01547 -1.15367 D21 0.86594 -0.00085 0.00055 -0.00992 -0.00937 0.85657 D22 0.80169 -0.00106 0.00543 -0.01125 -0.00596 0.79573 D23 3.06434 -0.00145 0.00338 -0.02024 -0.01702 3.04732 D24 -1.21472 -0.00076 0.00277 -0.01365 -0.01091 -1.22563 D25 -1.16585 -0.00211 0.00136 -0.00941 -0.00825 -1.17411 D26 1.09679 -0.00250 -0.00069 -0.01839 -0.01931 1.07748 D27 3.10092 -0.00181 -0.00130 -0.01180 -0.01321 3.08772 D28 -2.06299 -0.00435 0.00336 -0.05087 -0.04760 -2.11060 D29 1.03418 -0.00442 0.00272 -0.04612 -0.04348 0.99070 D30 1.97426 -0.00654 0.00556 -0.05514 -0.04982 1.92443 D31 -1.21176 -0.00662 0.00492 -0.05039 -0.04569 -1.25745 D32 -0.03257 -0.00471 0.00378 -0.04914 -0.04545 -0.07802 D33 3.06460 -0.00478 0.00313 -0.04439 -0.04132 3.02328 D34 -2.59716 -0.00194 -0.00219 -0.01248 -0.01489 -2.61205 D35 -0.53655 -0.00041 -0.00332 -0.00434 -0.00783 -0.54439 D36 1.42674 0.00408 0.00135 0.00563 0.00660 1.43334 D37 1.43367 -0.00203 -0.00043 -0.00569 -0.00616 1.42751 D38 -2.78891 -0.00051 -0.00156 0.00244 0.00090 -2.78801 D39 -0.82562 0.00398 0.00311 0.01242 0.01533 -0.81029 D40 -0.57759 -0.00344 -0.00029 -0.01514 -0.01559 -0.59318 D41 1.48302 -0.00192 -0.00142 -0.00700 -0.00853 1.47449 D42 -2.83688 0.00257 0.00325 0.00297 0.00591 -2.83097 D43 3.04364 0.00077 0.00314 0.00538 0.00861 3.05224 D44 -1.03654 -0.00042 -0.00057 0.00427 0.00379 -1.03276 D45 0.93742 0.00088 0.00142 0.00921 0.01071 0.94813 D46 0.99038 0.00054 0.00342 -0.00139 0.00203 0.99241 D47 -3.08980 -0.00065 -0.00029 -0.00249 -0.00279 -3.09258 D48 -1.11584 0.00065 0.00171 0.00244 0.00414 -1.11170 D49 -0.97665 0.00005 0.00086 -0.00685 -0.00607 -0.98273 D50 1.22636 -0.00113 -0.00285 -0.00796 -0.01089 1.21546 D51 -3.08287 0.00016 -0.00086 -0.00303 -0.00397 -3.08684 D52 -2.04081 0.00310 -0.00254 0.02795 0.02568 -2.01513 D53 1.30805 0.00419 -0.00345 0.02998 0.02673 1.33479 D54 2.01965 -0.00133 -0.00120 0.01864 0.01724 2.03689 D55 -0.91467 -0.00024 -0.00211 0.02067 0.01829 -0.89638 D56 -0.01608 0.00183 -0.00046 0.02429 0.02379 0.00771 D57 -2.95040 0.00291 -0.00137 0.02632 0.02485 -2.92555 D58 3.12471 0.00024 -0.00224 0.00584 0.00359 3.12831 D59 -1.07624 0.00038 -0.00225 0.00711 0.00485 -1.07140 D60 1.04011 -0.00006 -0.00222 0.00379 0.00157 1.04169 D61 0.93863 0.00063 0.00050 0.00472 0.00523 0.94385 D62 3.02086 0.00077 0.00049 0.00600 0.00648 3.02734 D63 -1.14597 0.00032 0.00051 0.00268 0.00321 -1.14277 D64 -1.08100 -0.00020 0.00044 -0.00096 -0.00052 -1.08152 D65 1.00123 -0.00006 0.00043 0.00032 0.00074 1.00197 D66 3.11759 -0.00051 0.00045 -0.00300 -0.00254 3.11505 D67 -2.95403 0.00029 -0.00157 0.00140 -0.00025 -2.95429 D68 0.11257 0.00180 -0.00047 0.01247 0.01198 0.12456 D69 -0.00562 0.00050 -0.00031 0.00192 0.00158 -0.00404 D70 3.06098 0.00201 0.00079 0.01299 0.01381 3.07480 D71 -3.00787 -0.00105 0.00051 -0.00510 -0.00459 -3.01247 D72 1.19277 -0.00080 0.00168 -0.00663 -0.00493 1.18784 D73 -0.87259 -0.00020 0.00010 -0.00297 -0.00293 -0.87552 D74 0.32289 -0.00195 -0.00030 -0.00744 -0.00765 0.31524 D75 -1.75965 -0.00170 0.00087 -0.00897 -0.00799 -1.76764 D76 2.45818 -0.00111 -0.00071 -0.00530 -0.00599 2.45219 D77 -0.31311 0.00071 0.00078 0.00357 0.00431 -0.30880 D78 1.78279 -0.00080 -0.00106 -0.00265 -0.00378 1.77901 D79 -2.48464 0.00224 0.00210 0.00784 0.00996 -2.47467 D80 2.90049 -0.00122 -0.00029 -0.00808 -0.00827 2.89222 D81 -1.28680 -0.00273 -0.00213 -0.01430 -0.01636 -1.30316 D82 0.72897 0.00031 0.00103 -0.00380 -0.00262 0.72635 D83 0.88298 -0.00056 0.00192 -0.01679 -0.01462 0.86836 D84 -2.34501 0.00200 0.00324 -0.00197 0.00123 -2.34378 D85 0.48715 -0.00210 -0.00082 -0.00920 -0.00997 0.47719 D86 2.60583 -0.00101 -0.00004 -0.00601 -0.00605 2.59978 D87 -1.56955 -0.00157 -0.00070 -0.00673 -0.00739 -1.57694 D88 -1.54432 -0.00029 0.00000 -0.00244 -0.00240 -1.54671 D89 0.57436 0.00080 0.00079 0.00075 0.00152 0.57588 D90 2.68216 0.00023 0.00012 0.00003 0.00018 2.68234 D91 2.59240 -0.00063 -0.00053 -0.00310 -0.00357 2.58882 D92 -1.57211 0.00046 0.00026 0.00010 0.00034 -1.57177 D93 0.53569 -0.00011 -0.00041 -0.00062 -0.00100 0.53469 D94 -0.48231 -0.00091 0.00015 0.00256 0.00279 -0.47952 D95 1.59088 -0.00277 -0.00125 -0.00963 -0.01085 1.58003 D96 -2.58435 0.00015 -0.00056 0.00920 0.00870 -2.57564 D97 -2.63292 0.00095 0.00037 0.00912 0.00953 -2.62340 D98 -0.55973 -0.00091 -0.00103 -0.00307 -0.00412 -0.56385 D99 1.54822 0.00201 -0.00034 0.01576 0.01544 1.56366 D100 1.57183 -0.00031 -0.00027 0.00144 0.00120 1.57303 D101 -2.63817 -0.00217 -0.00167 -0.01075 -0.01244 -2.65061 D102 -0.53021 0.00075 -0.00098 0.00808 0.00711 -0.52310 D103 0.42228 0.00168 -0.00416 0.04377 0.04001 0.46229 D104 3.12011 -0.00127 0.00185 -0.01409 -0.01251 3.10760 D105 -0.02329 -0.00287 0.00211 -0.02041 -0.01876 -0.04206 D106 0.01931 -0.00145 0.00235 -0.01884 -0.01671 0.00260 D107 -3.12410 -0.00305 0.00261 -0.02516 -0.02296 3.13613 D108 -2.78735 -0.00037 -0.00153 0.00461 0.00294 -2.78442 D109 1.37444 0.00127 0.00058 0.01080 0.01128 1.38573 D110 -0.68182 -0.00031 -0.00112 0.00461 0.00344 -0.67838 D111 0.31406 -0.00029 -0.00215 0.00925 0.00696 0.32102 D112 -1.80733 0.00135 -0.00004 0.01543 0.01531 -1.79202 D113 2.41960 -0.00023 -0.00174 0.00925 0.00746 2.42706 D114 -0.34647 0.00274 -0.00139 0.02122 0.01984 -0.32664 D115 1.72432 -0.00034 -0.00256 0.01192 0.00942 1.73374 D116 -2.53634 0.00244 0.00072 0.01963 0.02048 -2.51585 D117 2.79722 0.00454 -0.00168 0.02843 0.02656 2.82377 D118 -1.41518 0.00147 -0.00285 0.01912 0.01614 -1.39904 D119 0.60736 0.00425 0.00043 0.02683 0.02720 0.63456 D120 -1.69214 -0.00045 0.00223 -0.02510 -0.02336 -1.71550 D121 1.44715 -0.00243 0.00255 -0.03299 -0.03077 1.41638 D122 0.50568 -0.00114 0.00048 -0.01160 -0.01105 0.49463 D123 2.64404 -0.00074 0.00072 -0.01039 -0.00973 2.63431 D124 -1.51864 -0.00188 0.00016 -0.01371 -0.01353 -1.53216 D125 -1.50467 0.00050 0.00066 -0.00338 -0.00269 -1.50736 D126 0.63368 0.00090 0.00090 -0.00217 -0.00137 0.63232 D127 2.75420 -0.00023 0.00034 -0.00549 -0.00517 2.74903 D128 2.62419 0.00017 0.00029 -0.00309 -0.00275 2.62144 D129 -1.52064 0.00057 0.00053 -0.00188 -0.00143 -1.52206 D130 0.59987 -0.00057 -0.00003 -0.00520 -0.00523 0.59464 D131 -0.49164 -0.00162 0.00038 -0.00269 -0.00237 -0.49401 D132 1.58844 -0.00313 -0.00119 -0.01241 -0.01363 1.57481 D133 -2.56465 -0.00091 -0.00110 0.00160 0.00047 -2.56418 D134 -2.66219 0.00096 0.00111 0.00809 0.00916 -2.65303 D135 -0.58210 -0.00055 -0.00046 -0.00163 -0.00211 -0.58421 D136 1.54799 0.00167 -0.00037 0.01238 0.01199 1.55998 D137 1.53737 0.00037 0.00044 0.00335 0.00374 1.54110 D138 -2.66573 -0.00114 -0.00113 -0.00637 -0.00753 -2.67326 D139 -0.53564 0.00108 -0.00105 0.00765 0.00657 -0.52907 D140 0.14330 -0.00238 0.00024 -0.02579 -0.02553 0.11777 Item Value Threshold Converged? Maximum Force 0.044054 0.000450 NO RMS Force 0.008409 0.000300 NO Maximum Displacement 0.264316 0.001800 NO RMS Displacement 0.054420 0.001200 NO Predicted change in Energy=-3.650640D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.066620 -0.103609 -0.020260 2 6 0 0.027570 -0.023569 1.508208 3 6 0 1.408641 0.071185 2.199808 4 6 0 1.324033 0.082627 3.739221 5 6 0 2.693903 -0.197816 4.402954 6 6 0 2.531497 -0.912168 5.767858 7 6 0 3.842629 -1.336073 6.433820 8 1 0 3.634939 -1.814170 7.386461 9 1 0 4.386898 -2.046955 5.814430 10 1 0 4.507883 -0.498868 6.634198 11 1 0 1.933454 -0.291354 6.437040 12 1 0 1.929310 -1.795818 5.572637 13 1 0 3.248315 -0.855300 3.740010 14 7 0 3.557764 0.992401 4.492383 15 6 0 4.719529 1.126503 3.858652 16 6 0 5.449391 2.353653 4.389529 17 6 0 4.332639 3.147449 5.092947 18 6 0 3.332793 2.051225 5.504829 19 1 0 3.545238 1.663167 6.500183 20 1 0 2.296721 2.371870 5.499585 21 1 0 4.674217 3.725599 5.941649 22 1 0 3.867590 3.839235 4.394910 23 1 0 6.222157 2.008589 5.076280 24 1 0 5.957699 2.875882 3.587873 25 8 0 5.226000 0.336384 2.984509 26 1 0 0.836062 0.979757 4.121554 27 1 0 0.675522 -0.746023 4.012527 28 1 0 1.989412 -0.802949 1.927667 29 7 0 2.206069 1.195985 1.669008 30 6 0 3.387340 1.062019 1.102339 31 6 0 3.892860 2.414846 0.633365 32 6 0 2.610026 3.261932 0.592995 33 6 0 1.731356 2.597564 1.676280 34 1 0 1.865766 3.028412 2.669213 35 1 0 0.673528 2.633044 1.444553 36 1 0 2.764983 4.318480 0.768348 37 1 0 2.127352 3.155733 -0.373727 38 1 0 4.595440 2.776108 1.386996 39 1 0 4.444303 2.326535 -0.294450 40 8 0 3.968267 -0.101152 1.010014 41 1 0 -0.601681 0.808260 1.828402 42 1 0 -0.438063 -0.919812 1.911544 43 1 0 -0.937508 -0.242802 -0.408706 44 1 0 0.466038 0.800871 -0.475107 45 1 0 0.673467 -0.939602 -0.361887 46 1 0 4.761056 -0.211162 1.895130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531060 0.000000 3 C 2.600053 1.547464 0.000000 4 C 3.968560 2.582540 1.541779 0.000000 5 C 5.145514 3.939448 2.564784 1.547816 0.000000 6 C 6.342846 5.020346 3.867657 2.561826 1.549076 7 C 7.578414 6.367024 5.082472 3.951822 2.596077 8 H 8.397526 7.125533 5.950827 4.715982 3.521287 9 H 7.515651 6.453014 5.140236 4.268812 2.877119 10 H 8.010172 6.824580 5.440044 4.342341 2.891298 11 H 6.724362 5.291265 4.284974 2.790965 2.173600 12 H 6.132999 4.824631 3.890086 2.693758 2.122822 13 H 4.982756 4.005735 2.571964 2.140693 1.085888 14 N 5.809757 4.732840 3.274641 2.526756 1.473387 15 C 6.181318 5.372312 3.850641 3.554340 2.480573 16 C 7.379607 6.584022 5.131491 4.753844 3.755381 17 C 7.410343 6.437339 5.136480 4.503045 3.788449 18 C 6.770363 5.585898 4.306517 3.320823 2.584665 19 H 7.598583 6.335526 5.058921 3.880048 2.930256 20 H 6.447483 5.178635 4.119510 3.047234 2.821992 21 H 8.452050 7.436598 6.166045 5.417164 4.656437 22 H 7.034708 6.164419 5.006306 4.583853 4.204210 23 H 8.265999 7.431939 5.932754 5.430348 4.215468 24 H 7.523350 6.920857 5.521502 5.412581 4.556790 25 O 5.986772 5.415968 3.906190 3.982377 2.951080 26 H 4.349752 2.913743 2.201467 1.090475 2.217530 27 H 4.128781 2.685777 2.119255 1.087164 2.127635 28 H 2.825000 2.152255 1.084189 2.123371 2.643774 29 N 3.019903 2.501805 1.477436 2.510644 3.107270 30 C 3.694063 3.554052 2.470110 3.488494 3.600291 31 C 4.627090 4.653138 3.757371 4.656657 4.740602 32 C 4.262847 4.277992 3.769091 4.654084 5.147104 33 C 3.598045 3.130731 2.600158 3.278192 4.021865 34 H 4.503304 3.747197 3.028943 3.180572 3.755025 35 H 3.162798 2.734760 2.770185 3.491888 4.565942 36 H 5.240032 5.185964 4.682762 5.370742 5.797615 37 H 3.872321 4.249556 4.080939 5.196695 5.863783 38 H 5.548275 5.358948 4.258281 4.846638 4.642851 39 H 5.014468 5.317903 4.530250 5.571508 5.612651 40 O 4.035383 3.972821 2.827896 3.804513 3.625657 41 H 2.166953 1.091064 2.173158 2.808229 4.301324 42 H 2.157025 1.087541 2.115534 2.729519 4.066647 43 H 1.085605 2.157313 3.522407 4.735586 6.028370 44 H 1.088350 2.192144 2.928499 4.360342 5.454928 45 H 1.088052 2.180265 2.850343 4.276363 5.228396 46 H 5.071293 4.752977 3.378052 3.911535 3.249997 6 7 8 9 10 6 C 0.000000 7 C 1.530447 0.000000 8 H 2.156634 1.085927 0.000000 9 H 2.175414 1.088682 1.758100 0.000000 10 H 2.197149 1.087946 1.748700 1.755914 0.000000 11 H 1.091269 2.176326 2.472938 3.080449 2.590292 12 H 1.087004 2.147974 2.489873 2.482192 3.075391 13 H 2.151565 2.800172 3.790187 2.649459 3.176457 14 N 2.511462 3.045014 4.032181 3.416571 2.777405 15 C 3.548060 3.669430 4.719039 3.742532 3.223395 16 C 4.591240 4.513855 5.444685 4.746008 3.749914 17 C 4.492228 4.705318 5.510414 5.244552 3.962548 18 C 3.081065 3.549189 4.309654 4.242885 3.026431 19 H 2.862922 3.014678 3.589626 3.865703 2.370451 20 H 3.303331 4.124495 4.782684 4.898366 3.797067 21 H 5.111784 5.153085 5.818645 5.781100 4.284088 22 H 5.123081 5.562516 6.400352 6.077167 4.923771 23 H 4.757108 4.323405 5.161795 4.512259 3.413676 24 H 5.553424 5.505770 6.466922 5.626660 4.771897 25 O 4.070168 4.075362 5.151072 3.793791 3.812292 26 H 3.027243 4.443994 5.128291 4.963392 4.688495 27 H 2.559967 4.030060 4.613298 4.325921 4.649864 28 H 3.879801 4.901433 5.790403 4.733120 5.346644 29 N 4.620691 5.638535 6.617551 5.697123 5.729222 30 C 5.137796 5.863686 6.915487 5.733118 5.856061 31 C 6.267803 6.907763 7.972165 6.855303 6.699103 32 C 6.648946 7.534998 8.542157 7.655387 7.364890 33 C 5.449721 6.524198 7.462788 6.763708 6.471317 34 H 5.056972 6.093355 6.988062 6.481346 5.928203 35 H 5.891650 7.119682 7.990866 7.401847 7.172417 36 H 7.239426 8.076686 9.064527 8.283255 7.787986 37 H 7.377684 8.334337 9.337734 8.394450 8.254335 38 H 6.087297 6.553410 7.614906 6.550389 6.185972 39 H 7.134396 7.684160 8.763384 7.513263 7.482854 40 O 5.035786 5.564035 6.610947 5.200367 5.663993 41 H 5.319398 6.749809 7.464457 6.994755 7.135258 42 H 4.867186 6.240879 6.882147 6.307394 6.851499 43 H 7.115616 8.418142 9.172846 8.386400 8.906197 44 H 6.795236 7.981300 8.870435 7.939870 8.280582 45 H 6.405217 7.508822 8.340989 7.291276 7.990132 46 H 4.523314 4.765358 5.830308 4.344082 4.754539 11 12 13 14 15 11 H 0.000000 12 H 1.735115 0.000000 13 H 3.053009 2.445990 0.000000 14 N 2.840440 3.404846 2.018866 0.000000 15 C 4.052235 4.388966 2.471050 1.330149 0.000000 16 C 4.852852 5.568557 3.945122 2.332775 1.523295 17 C 4.403185 5.517425 4.362132 2.367560 2.399457 18 C 2.883547 4.095620 3.401413 1.482150 2.342658 19 H 2.534164 3.928886 3.748252 2.116919 2.940179 20 H 2.846673 4.184489 3.796875 2.123116 3.180188 21 H 4.888057 6.177113 5.278735 3.288953 3.331101 22 H 4.997293 6.074355 4.780277 2.865302 2.893491 23 H 5.053155 5.757467 4.339495 2.910767 2.125697 24 H 5.860348 6.480123 4.613635 3.182032 2.160258 25 O 4.811952 4.702431 2.429430 2.342446 1.282547 26 H 2.860327 3.317326 3.054828 2.746878 3.895121 27 H 2.769004 2.260087 2.589492 3.399956 4.459150 28 H 4.538646 3.778254 2.207298 3.501540 3.860703 29 N 5.002062 4.926033 3.095658 3.136874 3.334194 30 C 5.692490 5.502422 3.263855 3.395039 3.062050 31 C 6.696673 6.780976 4.556373 4.126459 3.570110 32 C 6.872878 7.130291 5.221371 4.610229 4.435603 33 C 5.572390 5.875593 4.299118 3.720585 3.981952 34 H 5.022146 5.630906 4.259256 3.214366 3.629874 35 H 5.921524 6.183275 4.905833 4.505530 4.946480 36 H 7.353644 7.820753 5.986015 5.055664 4.853756 37 H 7.635872 7.740563 5.853868 5.514083 5.361920 38 H 6.480619 6.747617 4.531946 3.728513 2.974168 39 H 7.646611 7.598795 5.275540 5.047736 4.331753 40 O 5.799073 5.277003 2.922319 3.673046 3.191594 41 H 5.373603 5.215978 4.609137 4.942842 5.704250 42 H 5.147734 4.446958 4.115438 5.126785 5.880424 43 H 7.423545 6.812266 5.925210 6.764161 7.217161 44 H 7.150107 6.742341 5.315183 5.854179 6.081092 45 H 6.945013 6.126077 4.843812 5.967893 6.200997 46 H 5.350767 4.904485 2.471211 3.105189 2.376235 16 17 18 19 20 16 C 0.000000 17 C 1.540144 0.000000 18 C 2.411502 1.539820 0.000000 19 H 2.925309 2.191667 1.089244 0.000000 20 H 3.342437 2.216267 1.084567 1.749929 0.000000 21 H 2.211833 1.082233 2.189465 2.416646 2.771370 22 H 2.170041 1.087242 2.171384 3.044891 2.416836 23 H 1.089892 2.206255 2.921284 3.051674 3.964872 24 H 1.083399 2.231551 3.353343 3.971422 4.160701 25 O 2.468474 3.625700 3.588444 4.116465 4.364572 26 H 4.821017 4.227120 3.048797 3.669409 2.443455 27 H 5.704380 5.449857 4.136744 4.497544 3.815873 28 H 5.291159 5.578115 4.769390 5.423120 4.788790 29 N 4.388686 4.478155 4.088333 5.035066 4.008022 30 C 4.089742 4.600822 4.512585 5.433510 4.716029 31 C 4.066362 4.540704 4.917017 5.924983 5.121485 32 C 4.827073 4.819758 5.110217 6.190763 4.996498 33 C 4.609229 4.329279 4.185794 5.237682 3.871464 34 H 4.032016 3.460364 3.338829 4.400097 2.937307 35 H 5.617812 5.192734 4.888358 5.894640 4.375643 36 H 4.917269 4.746685 5.281771 6.365015 5.137428 37 H 5.862412 5.894733 6.101675 7.175569 5.927809 38 H 3.150064 3.733769 4.367640 5.337250 4.728731 39 H 4.790678 5.450726 5.911251 6.885885 6.179401 40 O 4.431808 5.230347 5.023935 5.782191 5.391303 41 H 6.750043 6.362120 5.526406 6.305025 4.931855 42 H 7.177611 7.030188 5.996509 6.602581 5.584644 43 H 8.399829 8.338852 7.646433 8.453430 7.225278 44 H 7.135097 7.173580 6.748429 7.673310 6.443320 45 H 7.498729 7.736197 7.101790 7.880957 6.925147 46 H 3.643365 4.657236 4.493135 5.118382 5.073174 21 22 23 24 25 21 H 0.000000 22 H 1.748132 0.000000 23 H 2.468422 3.059333 0.000000 24 H 2.812403 2.438834 1.742840 0.000000 25 O 4.531658 4.013039 2.857290 2.710809 0.000000 26 H 5.058046 4.176302 5.565970 5.487374 4.580214 27 H 6.301308 5.600009 6.283679 6.418717 4.789079 28 H 6.620271 5.582537 5.977847 5.660158 3.590334 29 N 5.544923 4.144630 5.329052 4.536389 3.404327 30 C 5.671828 4.334120 4.972363 4.009329 2.729429 31 C 5.523267 4.022281 5.032908 3.633900 3.409567 32 C 5.751867 4.045899 5.892215 4.508352 4.595813 33 C 5.303420 3.673716 5.663407 4.646893 4.363134 34 H 4.368330 2.764554 5.080566 4.196560 4.317129 35 H 6.117439 4.512375 6.660831 5.707473 5.326455 36 H 5.546145 3.820650 5.987147 4.497137 5.179292 37 H 6.833391 5.122059 6.912738 5.517621 5.369180 38 H 4.653236 3.272239 4.104401 2.590282 2.983606 39 H 6.395246 4.960943 5.666268 4.202925 3.914502 40 O 6.281992 5.195605 5.105444 4.412021 2.381588 41 H 7.298271 5.978976 7.652076 7.099032 5.959960 42 H 7.997312 6.881445 7.934080 7.623853 5.900076 43 H 9.357707 7.926331 9.295948 8.558196 7.059618 44 H 8.212037 6.672276 8.087607 7.139454 5.902705 45 H 8.803674 7.461020 8.309841 7.621131 5.792415 46 H 5.646233 4.842819 4.145097 3.718491 1.304886 26 27 28 29 30 26 H 0.000000 27 H 1.736657 0.000000 28 H 3.053096 2.464993 0.000000 29 N 2.817562 3.406766 2.027211 0.000000 30 C 3.953662 4.369459 2.472545 1.316990 0.000000 31 C 4.854993 5.635699 3.956329 2.324531 1.518430 32 C 4.561360 5.612416 4.323167 2.364132 2.388151 33 C 3.065651 4.213361 3.419544 1.479807 2.330148 34 H 2.714143 4.179418 3.904422 2.115184 2.938875 35 H 3.150573 4.244125 3.710930 2.112865 3.154363 36 H 5.109970 6.367082 5.307972 3.297506 3.332179 37 H 5.158473 6.047374 4.581114 2.831885 2.854817 38 H 4.983734 5.887663 4.460197 2.878439 2.116279 39 H 5.859548 6.495720 4.556091 3.184808 2.160368 40 O 4.545410 4.502567 2.291391 2.285209 1.303444 41 H 2.712021 2.969419 3.052804 2.838872 4.062493 42 H 3.180550 2.384199 2.430339 3.395122 4.383626 43 H 5.016319 4.733118 3.786722 4.033495 4.763416 44 H 4.614997 4.751381 3.265919 2.789453 3.330246 45 H 4.879715 4.378696 2.644323 3.321767 3.676351 46 H 4.666994 4.632606 2.834305 2.925603 2.033864 31 32 33 34 35 31 C 0.000000 32 C 1.537806 0.000000 33 C 2.406898 1.544976 0.000000 34 H 2.937729 2.217913 1.090693 0.000000 35 H 3.327122 2.206961 1.083493 1.754291 0.000000 36 H 2.216788 1.082152 2.203242 2.467013 2.769861 37 H 2.163369 1.085727 2.161224 3.056815 2.385990 38 H 1.091828 2.192790 2.884187 3.026360 3.924942 39 H 1.082925 2.242119 3.364121 3.990586 4.163751 40 O 2.545152 3.650898 3.568017 4.119177 4.303482 41 H 4.920380 4.226323 2.944115 3.424081 2.259056 42 H 5.613429 5.340075 4.139283 4.633591 3.751867 43 H 5.610835 5.086410 4.420145 5.294598 3.781600 44 H 3.946737 3.434290 3.075321 4.099746 2.661767 45 H 4.754718 4.723871 4.217203 5.133642 4.003377 46 H 3.040022 4.287758 4.137138 4.413247 5.000041 36 37 38 39 40 36 H 0.000000 37 H 1.750111 0.000000 38 H 2.472288 3.055441 0.000000 39 H 2.813805 2.462136 1.747060 0.000000 40 O 4.586877 3.988860 2.968853 2.796766 0.000000 41 H 4.977930 4.219908 5.574704 5.680987 4.730879 42 H 6.245487 5.330468 6.266668 6.264397 4.571510 43 H 5.991594 4.576531 6.553768 5.964766 5.108763 44 H 4.382339 2.883681 4.941755 4.264607 3.909582 45 H 5.770555 4.345767 5.678641 4.989128 3.666172 46 H 5.076573 4.839430 3.034701 3.366674 1.193335 41 42 43 44 45 41 H 0.000000 42 H 1.737791 0.000000 43 H 2.494427 2.468066 0.000000 44 H 2.538943 3.078027 1.750316 0.000000 45 H 3.078700 2.530687 1.755837 1.756443 0.000000 46 H 5.459178 5.247217 6.146730 5.008933 4.725795 46 46 H 0.000000 Stoichiometry C15H27N2O2(1+) Framework group C1[X(C15H27N2O2)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.940803 1.728594 0.109038 2 6 0 -2.623762 2.108416 -0.573079 3 6 0 -1.371245 1.364982 -0.050439 4 6 0 -0.060803 1.826479 -0.718902 5 6 0 1.191095 1.357579 0.061238 6 6 0 2.367942 2.352473 -0.096419 7 6 0 3.605173 2.025998 0.743188 8 1 0 4.380379 2.764205 0.560578 9 1 0 3.373923 2.039942 1.806934 10 1 0 4.030493 1.051536 0.512638 11 1 0 2.624478 2.451598 -1.152464 12 1 0 1.980565 3.323053 0.202735 13 1 0 0.922259 1.314243 1.112428 14 7 0 1.585481 -0.029646 -0.240317 15 6 0 1.567888 -1.024263 0.642703 16 6 0 2.283580 -2.235380 0.058402 17 6 0 2.311563 -1.930299 -1.450964 18 6 0 2.285662 -0.391343 -1.495582 19 1 0 3.289950 0.030386 -1.494322 20 1 0 1.766447 0.018319 -2.355162 21 1 0 3.173120 -2.337277 -1.964106 22 1 0 1.425282 -2.336618 -1.932113 23 1 0 3.278475 -2.278258 0.501359 24 1 0 1.779575 -3.152525 0.338721 25 8 0 1.101299 -0.997676 1.837071 26 1 0 -0.025499 1.576632 -1.779782 27 1 0 -0.063065 2.912576 -0.670809 28 1 0 -1.267744 1.569948 1.009157 29 7 0 -1.547626 -0.100903 -0.104175 30 6 0 -1.476314 -0.892964 0.945594 31 6 0 -1.754104 -2.327229 0.531656 32 6 0 -2.461669 -2.159174 -0.823319 33 6 0 -1.874464 -0.830513 -1.349436 34 1 0 -0.972780 -0.961199 -1.949018 35 1 0 -2.580626 -0.259563 -1.940459 36 1 0 -2.316548 -2.982976 -1.509863 37 1 0 -3.530167 -2.042213 -0.670231 38 1 0 -0.788527 -2.826095 0.427338 39 1 0 -2.301052 -2.857805 1.301114 40 8 0 -1.192448 -0.427448 2.129521 41 1 0 -2.704711 1.977724 -1.653259 42 1 0 -2.420194 3.165246 -0.416828 43 1 0 -4.745590 2.351659 -0.268647 44 1 0 -4.221525 0.693063 -0.073654 45 1 0 -3.888935 1.870503 1.186549 46 1 0 -0.032215 -0.601408 2.347799 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5120103 0.3290540 0.2613659 Standard basis: 6-31G(d) (6D, 7F) There are 339 symmetry adapted cartesian basis functions of A symmetry. There are 339 symmetry adapted basis functions of A symmetry. 339 basis functions, 640 primitive gaussians, 339 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1678.9811237403 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 339 RedAO= T EigKep= 2.28D-03 NBF= 339 NBsUse= 339 1.00D-06 EigRej= -1.00D+00 NBFU= 339 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134864/Gau-1891055.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 -0.008052 -0.003175 -0.002125 Ang= -1.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -847.620893331 A.U. after 13 cycles NFock= 13 Conv=0.49D-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 0.001405371 -0.000260147 0.005082883 2 6 0.006821466 0.003464691 0.001438006 3 6 -0.005059745 0.000719243 -0.001281057 4 6 0.008027087 -0.000834429 -0.005408792 5 6 -0.001908302 -0.001713285 0.003078816 6 6 0.005716959 0.005963317 -0.004066697 7 6 -0.003836168 0.000963864 -0.002515184 8 1 -0.000709117 -0.003115647 0.004664308 9 1 0.002264133 -0.003012993 -0.002666269 10 1 0.002557385 0.004730130 0.000720301 11 1 -0.001464908 0.003103622 0.003258856 12 1 -0.003146564 -0.005190697 -0.000714528 13 1 0.001879301 -0.006396545 -0.001808911 14 7 -0.010036547 -0.000012816 0.006880138 15 6 0.021022816 -0.015478211 -0.014128847 16 6 -0.007440049 -0.003977385 -0.002595382 17 6 0.000949651 -0.006864986 -0.001505064 18 6 0.005611015 0.000277014 -0.003731717 19 1 0.001757681 -0.002757331 0.003353387 20 1 -0.005481750 0.002271790 -0.001934184 21 1 0.002926807 0.002666221 0.005211324 22 1 -0.002534877 0.003094447 -0.003749416 23 1 0.002967545 -0.001692434 0.004028873 24 1 0.002588997 0.004125237 -0.004341606 25 8 0.002232657 0.013557219 0.023497632 26 1 0.000363238 0.004559860 0.001620077 27 1 -0.004391778 -0.003428862 0.000749325 28 1 0.001370861 -0.005436560 -0.003787270 29 7 -0.008915739 0.004489572 -0.000269189 30 6 0.005167115 -0.017312097 -0.003743439 31 6 -0.001376106 -0.006996679 0.003684847 32 6 0.000268835 -0.007596952 0.005517021 33 6 0.001750762 -0.000731917 -0.007223467 34 1 0.002753470 0.000894751 0.003567165 35 1 -0.005194765 0.000084022 -0.001589824 36 1 0.002445848 0.005797525 0.002338907 37 1 -0.002385760 -0.000640487 -0.005300067 38 1 0.003991415 0.002116081 0.002245268 39 1 0.001637917 0.000047126 -0.006599334 40 8 0.008849922 0.011318061 0.006970412 41 1 -0.003142583 0.003241610 0.001251459 42 1 -0.003190789 -0.004860454 0.001258988 43 1 -0.005216026 -0.000830364 -0.002092345 44 1 0.001882296 0.004562345 -0.001575911 45 1 0.002856767 -0.004079160 -0.001188750 46 1 -0.026635746 0.021172694 -0.006600744 ------------------------------------------------------------------- Cartesian Forces: Max 0.026635746 RMS 0.006151341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029819463 RMS 0.003909861 Search for a local minimum. Step number 5 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -3.63D-02 DEPred=-3.65D-02 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 5.07D-01 DXNew= 8.4853D-01 1.5221D+00 Trust test= 9.93D-01 RLast= 5.07D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00286 0.00300 0.00387 Eigenvalues --- 0.00453 0.00470 0.00641 0.00872 0.00912 Eigenvalues --- 0.00940 0.01384 0.01427 0.01479 0.01760 Eigenvalues --- 0.02515 0.02974 0.03159 0.03176 0.03185 Eigenvalues --- 0.03211 0.03519 0.03562 0.03600 0.04034 Eigenvalues --- 0.04369 0.04704 0.04712 0.04729 0.04848 Eigenvalues --- 0.04855 0.04915 0.05189 0.05204 0.05251 Eigenvalues --- 0.05282 0.05290 0.05433 0.05548 0.05550 Eigenvalues --- 0.05608 0.05621 0.05985 0.06014 0.06288 Eigenvalues --- 0.06529 0.06685 0.06758 0.07079 0.07312 Eigenvalues --- 0.07920 0.08395 0.08427 0.08455 0.08477 Eigenvalues --- 0.08525 0.08683 0.08733 0.09083 0.09402 Eigenvalues --- 0.09821 0.10850 0.10943 0.12492 0.12515 Eigenvalues --- 0.13522 0.15690 0.15965 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16011 0.16388 0.18140 Eigenvalues --- 0.18363 0.19615 0.21465 0.21624 0.21890 Eigenvalues --- 0.21925 0.22677 0.23181 0.23544 0.23859 Eigenvalues --- 0.24710 0.27403 0.27496 0.27583 0.27795 Eigenvalues --- 0.27834 0.27878 0.28009 0.28193 0.28854 Eigenvalues --- 0.28946 0.29558 0.29806 0.31753 0.31872 Eigenvalues --- 0.31893 0.31930 0.31958 0.31980 0.31994 Eigenvalues --- 0.32000 0.32012 0.32033 0.32049 0.32052 Eigenvalues --- 0.32058 0.32062 0.32089 0.32105 0.32132 Eigenvalues --- 0.32148 0.32155 0.32166 0.32175 0.32202 Eigenvalues --- 0.32264 0.32298 0.32470 0.33740 0.35358 Eigenvalues --- 0.36032 0.36457 0.36995 0.43884 0.45136 Eigenvalues --- 0.80804 0.96482 RFO step: Lambda=-1.78909474D-02 EMin= 2.29999340D-03 Quartic linear search produced a step of 0.31356. Iteration 1 RMS(Cart)= 0.14231710 RMS(Int)= 0.00328596 Iteration 2 RMS(Cart)= 0.00712501 RMS(Int)= 0.00054395 Iteration 3 RMS(Cart)= 0.00004762 RMS(Int)= 0.00054337 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00054337 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89328 -0.00017 -0.00092 0.00007 -0.00085 2.89243 R2 2.05150 0.00568 0.01205 0.01453 0.02658 2.07808 R3 2.05668 0.00514 0.01054 0.01366 0.02420 2.08089 R4 2.05612 0.00510 0.01034 0.01359 0.02392 2.08004 R5 2.92428 -0.00321 -0.00410 -0.01225 -0.01635 2.90793 R6 2.06181 0.00465 0.00886 0.01297 0.02182 2.08364 R7 2.05515 0.00584 0.01172 0.01548 0.02720 2.08235 R8 2.91354 0.00131 -0.00288 0.01183 0.00849 2.92203 R9 2.04882 0.00607 0.01102 0.01685 0.02787 2.07669 R10 2.79195 0.00188 0.00230 0.00483 0.00648 2.79843 R11 2.92495 0.00428 0.00253 0.01368 0.01622 2.94117 R12 2.06070 0.00416 0.00802 0.01160 0.01963 2.08033 R13 2.05444 0.00542 0.00960 0.01536 0.02496 2.07940 R14 2.92733 -0.00290 -0.00371 -0.01134 -0.01505 2.91228 R15 2.05203 0.00594 0.01107 0.01620 0.02727 2.07930 R16 2.78430 0.00318 0.00180 0.00755 0.00978 2.79408 R17 2.89213 0.00045 0.00111 0.00126 0.00237 2.89450 R18 2.06220 0.00457 0.00878 0.01274 0.02152 2.08372 R19 2.05414 0.00609 0.01145 0.01668 0.02812 2.08226 R20 2.05211 0.00560 0.01211 0.01419 0.02630 2.07841 R21 2.05731 0.00462 0.00899 0.01264 0.02163 2.07894 R22 2.05592 0.00534 0.01130 0.01395 0.02525 2.08117 R23 2.51362 0.00767 0.00550 0.01597 0.02202 2.53564 R24 2.80086 -0.00180 -0.00395 -0.00562 -0.00957 2.79129 R25 2.87861 -0.00394 -0.00408 -0.01496 -0.01905 2.85956 R26 2.42366 -0.02943 -0.00965 -0.04509 -0.05447 2.36919 R27 2.91045 -0.00101 -0.00337 -0.00466 -0.00801 2.90244 R28 2.05960 0.00518 0.01011 0.01413 0.02424 2.08384 R29 2.04733 0.00642 0.01493 0.01508 0.03001 2.07734 R30 2.90984 0.00012 0.00330 -0.00165 0.00163 2.91147 R31 2.04512 0.00643 0.01425 0.01567 0.02992 2.07504 R32 2.05459 0.00546 0.01085 0.01472 0.02557 2.08016 R33 2.05837 0.00439 0.00825 0.01218 0.02043 2.07881 R34 2.04953 0.00592 0.01207 0.01529 0.02736 2.07690 R35 2.46588 0.00684 -0.06895 0.19529 0.12647 2.59235 R36 2.48875 0.00223 0.00523 0.00713 0.01177 2.50052 R37 2.79643 -0.00059 -0.00207 -0.00256 -0.00470 2.79172 R38 2.86942 -0.00509 -0.00560 -0.01808 -0.02370 2.84571 R39 2.46315 -0.02436 -0.01006 -0.04020 -0.05010 2.41305 R40 2.90603 -0.00047 -0.00108 -0.00108 -0.00181 2.90423 R41 2.06326 0.00482 0.00922 0.01325 0.02247 2.08573 R42 2.04643 0.00648 0.01567 0.01485 0.03052 2.07695 R43 2.91958 0.00002 0.00093 -0.00407 -0.00330 2.91628 R44 2.04497 0.00639 0.01366 0.01593 0.02959 2.07456 R45 2.05173 0.00584 0.01212 0.01517 0.02728 2.07901 R46 2.06111 0.00394 0.00727 0.01131 0.01858 2.07970 R47 2.04751 0.00541 0.01203 0.01342 0.02545 2.07295 R48 2.25508 -0.01010 -0.10842 -0.00521 -0.11349 2.14159 A1 1.91805 0.00035 -0.00129 0.00484 0.00355 1.92161 A2 1.96398 -0.00082 -0.00249 -0.00401 -0.00651 1.95747 A3 1.94748 -0.00048 -0.00080 -0.00312 -0.00393 1.94355 A4 1.87179 0.00028 0.00189 0.00050 0.00239 1.87418 A5 1.88075 0.00011 0.00124 -0.00042 0.00082 1.88157 A6 1.87824 0.00063 0.00178 0.00241 0.00416 1.88241 A7 2.01153 -0.00324 -0.00674 -0.01444 -0.02115 1.99038 A8 1.92574 0.00099 0.00192 0.00463 0.00664 1.93238 A9 1.91567 0.00002 -0.00048 -0.00393 -0.00434 1.91133 A10 1.91439 0.00131 0.00256 0.00869 0.01124 1.92563 A11 1.84089 0.00171 0.00345 0.00940 0.01272 1.85361 A12 1.84682 -0.00059 -0.00017 -0.00355 -0.00383 1.84299 A13 1.97982 0.00238 0.00363 -0.00627 -0.00111 1.97871 A14 1.89286 0.00000 -0.00097 -0.00841 -0.00978 1.88308 A15 1.94739 -0.00332 0.00013 -0.01717 -0.01580 1.93159 A16 1.86085 -0.00231 -0.00067 0.00068 -0.00028 1.86057 A17 1.96350 0.00145 -0.00522 0.02293 0.01528 1.97878 A18 1.80752 0.00172 0.00312 0.00930 0.01244 1.81996 A19 1.95870 0.00310 -0.00389 0.05864 0.05120 2.00990 A20 1.96139 -0.00005 0.00090 0.00044 0.00214 1.96352 A21 1.85260 -0.00206 0.00002 -0.02925 -0.02795 1.82465 A22 1.97659 -0.00090 -0.00062 -0.01407 -0.01445 1.96214 A23 1.85671 -0.00127 0.00297 -0.01819 -0.01368 1.84303 A24 1.84626 0.00084 0.00121 -0.00470 -0.00430 1.84196 A25 1.94830 0.00263 0.01009 0.00277 0.01350 1.96180 A26 1.87525 -0.00237 -0.00219 0.00335 0.00058 1.87583 A27 1.98075 0.00411 -0.00447 0.01443 0.00904 1.98979 A28 1.88834 -0.00002 -0.00179 -0.01175 -0.01329 1.87505 A29 1.96114 -0.00705 -0.00853 -0.03790 -0.04597 1.91517 A30 1.79961 0.00266 0.00679 0.03192 0.03839 1.83800 A31 2.00570 -0.00124 -0.00221 -0.00652 -0.00873 1.99697 A32 1.91285 0.00073 0.00135 0.00536 0.00667 1.91952 A33 1.84909 0.00061 -0.00028 0.00596 0.00566 1.85475 A34 1.93931 -0.00017 -0.00068 -0.00299 -0.00366 1.93565 A35 1.90454 0.00008 0.00070 -0.00195 -0.00124 1.90331 A36 1.84315 0.00013 0.00146 0.00109 0.00251 1.84566 A37 1.91753 0.00085 0.00151 0.00557 0.00709 1.92463 A38 1.94077 0.00001 -0.00070 0.00115 0.00043 1.94120 A39 1.97235 -0.00144 -0.00385 -0.00771 -0.01156 1.96079 A40 1.88308 -0.00041 -0.00012 -0.00313 -0.00326 1.87983 A41 1.86939 0.00042 0.00165 0.00225 0.00393 1.87331 A42 1.87714 0.00061 0.00172 0.00196 0.00366 1.88080 A43 2.17076 0.00287 0.00516 0.00592 0.01098 2.18174 A44 2.12887 0.00072 0.00222 0.00456 0.00679 2.13566 A45 1.96709 -0.00364 -0.00730 -0.01214 -0.01935 1.94773 A46 1.91098 0.00203 0.00824 0.00883 0.01693 1.92790 A47 2.22373 -0.00187 -0.00066 -0.01245 -0.01397 2.20976 A48 2.14672 -0.00001 -0.00732 0.00598 -0.00131 2.14541 A49 1.79975 -0.00046 -0.00456 0.00074 -0.00395 1.79580 A50 1.87996 -0.00022 0.00042 -0.00258 -0.00220 1.87777 A51 1.93397 0.00125 0.00477 0.00843 0.01326 1.94723 A52 1.97089 0.00010 -0.00037 -0.00361 -0.00384 1.96706 A53 2.01497 -0.00108 -0.00132 -0.00598 -0.00737 2.00760 A54 1.86105 0.00048 0.00127 0.00333 0.00454 1.86559 A55 1.79883 0.00123 0.00321 0.00305 0.00633 1.80517 A56 1.98739 -0.00095 -0.00386 -0.00152 -0.00536 1.98204 A57 1.92288 -0.00025 -0.00127 -0.00061 -0.00194 1.92094 A58 1.95573 0.00006 0.00096 0.00167 0.00265 1.95838 A59 1.92514 -0.00077 -0.00170 -0.00573 -0.00745 1.91769 A60 1.87400 0.00063 0.00247 0.00273 0.00521 1.87921 A61 1.80011 0.00136 0.00188 0.00600 0.00790 1.80800 A62 1.91782 -0.00124 -0.00506 -0.00419 -0.00931 1.90850 A63 1.93146 -0.00056 -0.00285 0.00003 -0.00275 1.92872 A64 1.95133 -0.00051 0.00125 -0.00157 -0.00030 1.95103 A65 1.99164 -0.00034 0.00073 -0.00788 -0.00716 1.98448 A66 1.87137 0.00116 0.00352 0.00721 0.01069 1.88206 A67 2.32788 -0.00969 -0.00225 -0.03463 -0.03889 2.28899 A68 2.16670 -0.00220 0.00122 -0.00906 -0.00940 2.15731 A69 2.14857 0.00500 0.00277 0.01946 0.02332 2.17189 A70 1.96730 -0.00278 -0.00395 -0.00998 -0.01353 1.95376 A71 1.91865 0.00382 0.00793 0.01321 0.02102 1.93967 A72 2.11883 0.00305 0.00779 0.02086 0.02737 2.14620 A73 2.24567 -0.00689 -0.01573 -0.03436 -0.04940 2.19628 A74 1.79379 -0.00211 -0.00667 -0.00479 -0.01173 1.78206 A75 1.87113 0.00106 0.00111 0.00769 0.00886 1.87999 A76 1.94066 0.00124 0.00559 0.00426 0.00988 1.95054 A77 1.95267 -0.00089 -0.00050 -0.00152 -0.00160 1.95107 A78 2.03445 0.00087 0.00073 -0.00503 -0.00449 2.02996 A79 1.86574 -0.00011 -0.00010 0.00056 0.00031 1.86606 A80 1.79174 0.00191 0.00736 0.00707 0.01432 1.80606 A81 1.99775 -0.00196 -0.00656 -0.00914 -0.01568 1.98207 A82 1.91808 0.00005 -0.00070 -0.00058 -0.00124 1.91684 A83 1.96889 -0.00019 -0.00086 0.00072 -0.00003 1.96887 A84 1.90648 -0.00065 -0.00234 -0.00233 -0.00461 1.90187 A85 1.87909 0.00084 0.00306 0.00423 0.00721 1.88631 A86 1.79404 -0.00073 -0.00332 0.00072 -0.00277 1.79127 A87 1.91674 -0.00033 -0.00115 -0.00842 -0.00958 1.90716 A88 1.92107 0.00041 0.00028 0.00735 0.00765 1.92872 A89 1.98053 -0.00025 -0.00015 -0.00795 -0.00863 1.97190 A90 1.97275 0.00007 0.00161 0.00070 0.00283 1.97558 A91 1.87767 0.00076 0.00244 0.00723 0.00968 1.88735 A92 1.90267 -0.00470 0.00097 0.03272 0.03340 1.93608 A93 2.52742 0.02982 0.02743 0.15040 0.17668 2.70410 D1 3.06684 -0.00003 -0.00005 -0.00302 -0.00303 3.06381 D2 -1.03654 0.00005 -0.00024 0.00133 0.00110 -1.03544 D3 0.99206 -0.00008 0.00039 -0.00260 -0.00226 0.98980 D4 -1.13179 0.00003 -0.00018 -0.00170 -0.00184 -1.13364 D5 1.04801 0.00010 -0.00036 0.00265 0.00229 1.05030 D6 3.07661 -0.00003 0.00026 -0.00128 -0.00107 3.07554 D7 0.98165 -0.00008 -0.00024 -0.00369 -0.00388 0.97777 D8 -3.12173 -0.00001 -0.00042 0.00066 0.00025 -3.12147 D9 -1.09313 -0.00014 0.00021 -0.00327 -0.00311 -1.09624 D10 -3.09413 0.00107 -0.00111 0.01172 0.01017 -3.08395 D11 -1.03035 -0.00036 -0.00037 0.00309 0.00265 -1.02769 D12 0.94958 -0.00007 0.00289 0.00024 0.00369 0.95328 D13 1.00336 0.00115 -0.00065 0.00940 0.00835 1.01171 D14 3.06714 -0.00028 0.00009 0.00077 0.00083 3.06797 D15 -1.23611 0.00000 0.00336 -0.00208 0.00187 -1.23424 D16 -0.97829 0.00036 -0.00332 0.00473 0.00087 -0.97742 D17 1.08549 -0.00107 -0.00259 -0.00390 -0.00665 1.07884 D18 3.06542 -0.00079 0.00068 -0.00676 -0.00561 3.05981 D19 2.87793 -0.00212 -0.00138 -0.05583 -0.05720 2.82073 D20 -1.15367 -0.00074 -0.00485 -0.02441 -0.02949 -1.18315 D21 0.85657 -0.00098 -0.00294 -0.04710 -0.04975 0.80681 D22 0.79573 -0.00198 -0.00187 -0.04220 -0.04431 0.75143 D23 3.04732 -0.00060 -0.00534 -0.01079 -0.01659 3.03073 D24 -1.22563 -0.00084 -0.00342 -0.03347 -0.03686 -1.26249 D25 -1.17411 -0.00341 -0.00259 -0.06511 -0.06685 -1.24096 D26 1.07748 -0.00204 -0.00606 -0.03369 -0.03913 1.03835 D27 3.08772 -0.00228 -0.00414 -0.05638 -0.05940 3.02832 D28 -2.11060 -0.00499 -0.01493 -0.07346 -0.08907 -2.19967 D29 0.99070 -0.00416 -0.01363 -0.06015 -0.07355 0.91715 D30 1.92443 -0.00665 -0.01562 -0.06955 -0.08684 1.83759 D31 -1.25745 -0.00582 -0.01433 -0.05625 -0.07131 -1.32876 D32 -0.07802 -0.00557 -0.01425 -0.08609 -0.10099 -0.17901 D33 3.02328 -0.00474 -0.01296 -0.07279 -0.08546 2.93782 D34 -2.61205 0.00054 -0.00467 0.06013 0.05517 -2.55688 D35 -0.54439 0.00055 -0.00246 0.04948 0.04704 -0.49734 D36 1.43334 0.00451 0.00207 0.09784 0.09934 1.53268 D37 1.42751 -0.00132 -0.00193 0.02037 0.01882 1.44633 D38 -2.78801 -0.00130 0.00028 0.00972 0.01070 -2.77731 D39 -0.81029 0.00266 0.00481 0.05809 0.06299 -0.74729 D40 -0.59318 -0.00108 -0.00489 0.04485 0.03964 -0.55354 D41 1.47449 -0.00106 -0.00267 0.03420 0.03151 1.50600 D42 -2.83097 0.00290 0.00185 0.08257 0.08380 -2.74717 D43 3.05224 -0.00108 0.00270 -0.00725 -0.00455 3.04769 D44 -1.03276 -0.00167 0.00119 -0.01188 -0.01072 -1.04348 D45 0.94813 -0.00087 0.00336 -0.00506 -0.00169 0.94644 D46 0.99241 0.00029 0.00064 -0.00563 -0.00472 0.98769 D47 -3.09258 -0.00030 -0.00087 -0.01026 -0.01089 -3.10348 D48 -1.11170 0.00050 0.00130 -0.00344 -0.00186 -1.11357 D49 -0.98273 0.00086 -0.00190 -0.01698 -0.01914 -1.00187 D50 1.21546 0.00027 -0.00342 -0.02162 -0.02531 1.19015 D51 -3.08684 0.00107 -0.00124 -0.01480 -0.01628 -3.10312 D52 -2.01513 0.00159 0.00805 -0.00778 0.00118 -2.01395 D53 1.33479 0.00232 0.00838 0.00399 0.01313 1.34791 D54 2.03689 0.00054 0.00540 0.00897 0.01434 2.05123 D55 -0.89638 0.00127 0.00574 0.02073 0.02628 -0.87010 D56 0.00771 0.00229 0.00746 0.02201 0.03026 0.03797 D57 -2.92555 0.00303 0.00779 0.03378 0.04220 -2.88335 D58 3.12831 0.00015 0.00113 0.00635 0.00747 3.13578 D59 -1.07140 0.00020 0.00152 0.00678 0.00830 -1.06309 D60 1.04169 -0.00002 0.00049 0.00469 0.00521 1.04690 D61 0.94385 0.00030 0.00164 0.00676 0.00838 0.95223 D62 3.02734 0.00035 0.00203 0.00720 0.00921 3.03655 D63 -1.14277 0.00012 0.00101 0.00511 0.00612 -1.13665 D64 -1.08152 0.00019 -0.00016 0.00833 0.00816 -1.07336 D65 1.00197 0.00024 0.00023 0.00876 0.00899 1.01096 D66 3.11505 0.00002 -0.00080 0.00668 0.00590 3.12094 D67 -2.95429 0.00054 -0.00008 0.00149 0.00125 -2.95303 D68 0.12456 0.00315 0.00376 0.04396 0.04779 0.17235 D69 -0.00404 0.00025 0.00050 -0.00776 -0.00721 -0.01125 D70 3.07480 0.00286 0.00433 0.03472 0.03933 3.11413 D71 -3.01247 -0.00088 -0.00144 -0.00942 -0.01076 -3.02322 D72 1.18784 -0.00045 -0.00155 -0.00889 -0.01029 1.17755 D73 -0.87552 -0.00077 -0.00092 -0.01519 -0.01599 -0.89150 D74 0.31524 -0.00089 -0.00240 -0.00066 -0.00318 0.31206 D75 -1.76764 -0.00046 -0.00250 -0.00013 -0.00272 -1.77035 D76 2.45219 -0.00077 -0.00188 -0.00643 -0.00841 2.44378 D77 -0.30880 0.00050 0.00135 0.01289 0.01428 -0.29451 D78 1.77901 0.00028 -0.00118 0.00798 0.00698 1.78599 D79 -2.47467 0.00140 0.00312 0.01507 0.01844 -2.45623 D80 2.89222 -0.00188 -0.00259 -0.02653 -0.02964 2.86258 D81 -1.30316 -0.00210 -0.00513 -0.03144 -0.03695 -1.34010 D82 0.72635 -0.00098 -0.00082 -0.02435 -0.02548 0.70086 D83 0.86836 -0.00204 -0.00458 -0.06321 -0.06815 0.80021 D84 -2.34378 0.00094 0.00039 -0.01550 -0.01570 -2.35948 D85 0.47719 -0.00081 -0.00313 -0.01283 -0.01597 0.46122 D86 2.59978 -0.00043 -0.00190 -0.00960 -0.01147 2.58831 D87 -1.57694 -0.00046 -0.00232 -0.00756 -0.00985 -1.58679 D88 -1.54671 -0.00032 -0.00075 -0.00854 -0.00934 -1.55605 D89 0.57588 0.00005 0.00048 -0.00531 -0.00484 0.57104 D90 2.68234 0.00002 0.00006 -0.00326 -0.00321 2.67913 D91 2.58882 -0.00018 -0.00112 -0.00521 -0.00639 2.58243 D92 -1.57177 0.00019 0.00011 -0.00197 -0.00189 -1.57366 D93 0.53469 0.00016 -0.00031 0.00007 -0.00027 0.53442 D94 -0.47952 0.00028 0.00087 0.00662 0.00765 -0.47187 D95 1.58003 -0.00064 -0.00340 0.00440 0.00109 1.58111 D96 -2.57564 0.00025 0.00273 0.00684 0.00966 -2.56598 D97 -2.62340 0.00061 0.00299 0.00562 0.00866 -2.61474 D98 -0.56385 -0.00030 -0.00129 0.00341 0.00209 -0.56176 D99 1.56366 0.00059 0.00484 0.00584 0.01067 1.57433 D100 1.57303 0.00030 0.00038 0.00495 0.00539 1.57842 D101 -2.65061 -0.00062 -0.00390 0.00274 -0.00117 -2.65178 D102 -0.52310 0.00027 0.00223 0.00517 0.00740 -0.51569 D103 0.46229 -0.00024 0.01255 -0.03921 -0.02661 0.43568 D104 3.10760 0.00001 -0.00392 0.00579 0.00272 3.11032 D105 -0.04206 -0.00297 -0.00588 -0.02884 -0.03561 -0.07767 D106 0.00260 -0.00090 -0.00524 -0.00691 -0.01185 -0.00925 D107 3.13613 -0.00388 -0.00720 -0.04154 -0.05018 3.08594 D108 -2.78442 -0.00032 0.00092 -0.01272 -0.01298 -2.79740 D109 1.38573 0.00053 0.00354 0.00021 0.00308 1.38881 D110 -0.67838 -0.00045 0.00108 -0.00797 -0.00754 -0.68592 D111 0.32102 0.00041 0.00218 -0.00085 0.00094 0.32196 D112 -1.79202 0.00126 0.00480 0.01208 0.01700 -1.77502 D113 2.42706 0.00028 0.00234 0.00390 0.00638 2.43344 D114 -0.32664 0.00106 0.00622 0.01249 0.01834 -0.30830 D115 1.73374 -0.00048 0.00295 0.01176 0.01467 1.74841 D116 -2.51585 0.00068 0.00642 0.01925 0.02582 -2.49004 D117 2.82377 0.00426 0.00833 0.04999 0.05754 2.88132 D118 -1.39904 0.00271 0.00506 0.04927 0.05388 -1.34516 D119 0.63456 0.00387 0.00853 0.05676 0.06502 0.69958 D120 -1.71550 0.00423 -0.00732 0.04628 0.04155 -1.67395 D121 1.41638 0.00070 -0.00965 0.00489 -0.00213 1.41425 D122 0.49463 -0.00052 -0.00346 -0.01160 -0.01483 0.47980 D123 2.63431 -0.00054 -0.00305 -0.01098 -0.01395 2.62036 D124 -1.53216 -0.00077 -0.00424 -0.01231 -0.01639 -1.54855 D125 -1.50736 -0.00022 -0.00084 -0.01726 -0.01804 -1.52540 D126 0.63232 -0.00024 -0.00043 -0.01665 -0.01717 0.61515 D127 2.74903 -0.00047 -0.00162 -0.01797 -0.01960 2.72943 D128 2.62144 0.00000 -0.00086 -0.01264 -0.01348 2.60796 D129 -1.52206 -0.00002 -0.00045 -0.01202 -0.01261 -1.53467 D130 0.59464 -0.00025 -0.00164 -0.01335 -0.01504 0.57960 D131 -0.49401 -0.00048 -0.00074 0.00607 0.00543 -0.48858 D132 1.57481 -0.00145 -0.00427 -0.00749 -0.01183 1.56298 D133 -2.56418 -0.00057 0.00015 -0.00347 -0.00339 -2.56758 D134 -2.65303 0.00076 0.00287 0.01217 0.01516 -2.63787 D135 -0.58421 -0.00022 -0.00066 -0.00139 -0.00211 -0.58632 D136 1.55998 0.00067 0.00376 0.00263 0.00633 1.56631 D137 1.54110 0.00026 0.00117 0.00797 0.00924 1.55034 D138 -2.67326 -0.00071 -0.00236 -0.00559 -0.00803 -2.68129 D139 -0.52907 0.00017 0.00206 -0.00157 0.00041 -0.52866 D140 0.11777 0.00016 -0.00801 0.07079 0.06443 0.18219 Item Value Threshold Converged? Maximum Force 0.029819 0.000450 NO RMS Force 0.003910 0.000300 NO Maximum Displacement 0.629292 0.001800 NO RMS Displacement 0.138447 0.001200 NO Predicted change in Energy=-1.449070D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006616 -0.139455 0.012941 2 6 0 -0.002743 -0.012716 1.538265 3 6 0 1.397163 0.106041 2.166040 4 6 0 1.374524 0.151685 3.711472 5 6 0 2.729681 -0.176421 4.403044 6 6 0 2.541524 -0.905609 5.747628 7 6 0 3.845539 -1.366116 6.406100 8 1 0 3.633276 -1.870735 7.360020 9 1 0 4.386161 -2.077521 5.764297 10 1 0 4.524334 -0.526441 6.623029 11 1 0 1.952669 -0.278311 6.437268 12 1 0 1.914796 -1.786809 5.535851 13 1 0 3.285727 -0.852504 3.736391 14 7 0 3.609063 0.997331 4.590514 15 6 0 4.803673 1.165738 4.003161 16 6 0 5.535396 2.338305 4.619183 17 6 0 4.417096 3.092437 5.353825 18 6 0 3.384069 1.991126 5.659878 19 1 0 3.565600 1.521502 6.637950 20 1 0 2.343568 2.344703 5.644194 21 1 0 4.757652 3.606135 6.262605 22 1 0 3.972023 3.848794 4.689343 23 1 0 6.297105 1.932416 5.305510 24 1 0 6.070547 2.925141 3.859147 25 8 0 5.291032 0.464469 3.085272 26 1 0 0.918144 1.075483 4.099040 27 1 0 0.690103 -0.659514 4.001893 28 1 0 1.969537 -0.789517 1.886699 29 7 0 2.150321 1.225745 1.556139 30 6 0 3.352839 1.093457 1.020087 31 6 0 3.837436 2.398081 0.444919 32 6 0 2.533953 3.204319 0.331695 33 6 0 1.645295 2.609555 1.444395 34 1 0 1.768177 3.120273 2.411467 35 1 0 0.577940 2.609849 1.191263 36 1 0 2.677624 4.287743 0.435341 37 1 0 2.061202 3.014376 -0.643390 38 1 0 4.535150 2.847391 1.172596 39 1 0 4.400121 2.248367 -0.487247 40 8 0 4.011797 0.000182 1.052877 41 1 0 -0.637749 0.830952 1.855672 42 1 0 -0.462340 -0.911810 1.979466 43 1 0 -1.015687 -0.299603 -0.359249 44 1 0 0.396809 0.766424 -0.476630 45 1 0 0.621474 -0.991598 -0.314731 46 1 0 4.740786 -0.007229 1.920543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530609 0.000000 3 C 2.574826 1.538812 0.000000 4 C 3.954121 2.578124 1.546271 0.000000 5 C 5.166184 3.962310 2.619079 1.556399 0.000000 6 C 6.316596 4.998929 3.893683 2.574042 1.541111 7 C 7.557414 6.351125 5.112719 3.958618 2.583166 8 H 8.374339 7.110956 5.990431 4.743843 3.525746 9 H 7.484291 6.433137 5.162316 4.272401 2.865505 10 H 8.015785 6.827384 5.481239 4.342617 2.876044 11 H 6.714044 5.281516 4.324315 2.819417 2.179954 12 H 6.071035 4.775464 3.899545 2.716250 2.130877 13 H 5.012494 4.043642 2.636567 2.159100 1.100318 14 N 5.934988 4.835449 3.400731 2.545780 1.478564 15 C 6.374727 5.528662 4.012765 3.587820 2.502547 16 C 7.610793 6.759463 5.303384 4.787285 3.773937 17 C 7.643462 6.613279 5.310417 4.539008 3.799577 18 C 6.916247 5.698559 4.439397 3.349343 2.589617 19 H 7.701682 6.410436 5.167555 3.904035 2.928568 20 H 6.583571 5.284057 4.243212 3.079576 2.836478 21 H 8.698281 7.620816 6.350227 5.466906 4.677432 22 H 7.314323 6.374897 5.196648 4.622969 4.222290 23 H 8.477865 7.593666 6.099291 5.472089 4.241244 24 H 7.807452 7.134588 5.714407 5.455868 4.590958 25 O 6.142394 5.535792 4.016923 3.978567 2.950895 26 H 4.359263 2.930833 2.214896 1.100861 2.222915 27 H 4.080363 2.639668 2.111010 1.100373 2.134052 28 H 2.790449 2.148189 1.098939 2.137685 2.699203 29 N 2.973332 2.483906 1.480866 2.530005 3.225926 30 C 3.705621 3.571003 2.472422 3.470478 3.666785 31 C 4.615287 4.664153 3.764390 4.667182 4.849941 32 C 4.203554 4.270826 3.775770 4.699547 5.295620 33 C 3.505907 3.098571 2.617235 3.354709 4.206086 34 H 4.413826 3.703277 3.046880 3.264581 3.969769 35 H 3.045247 2.708403 2.808980 3.609510 4.765377 36 H 5.187754 5.186015 4.703353 5.434894 5.972783 37 H 3.820831 4.264127 4.097836 5.256553 6.007874 38 H 5.547402 5.376467 4.283560 4.868498 4.779011 39 H 5.025412 5.347935 4.543924 5.583865 5.708319 40 O 4.140343 4.043798 2.843704 3.747838 3.591466 41 H 2.180036 1.102613 2.182358 2.820396 4.340908 42 H 2.164180 1.101934 2.128047 2.739514 4.074743 43 H 1.099670 2.170004 3.516174 4.742103 6.059900 44 H 1.101157 2.196930 2.901813 4.344425 5.490215 45 H 1.100711 2.186653 2.821477 4.252586 5.231295 46 H 5.105761 4.758911 3.354536 3.816333 3.199372 6 7 8 9 10 6 C 0.000000 7 C 1.531701 0.000000 8 H 2.173292 1.099845 0.000000 9 H 2.185485 1.100127 1.776493 0.000000 10 H 2.200371 1.101306 1.773208 1.778303 0.000000 11 H 1.102659 2.183404 2.492333 3.100312 2.590278 12 H 1.101885 2.159186 2.507550 2.498870 3.095185 13 H 2.145164 2.775704 3.779982 2.612283 3.158028 14 N 2.469764 2.989675 3.987047 3.381769 2.700133 15 C 3.528592 3.619727 4.675307 3.714115 3.131327 16 C 4.556274 4.446507 5.370871 4.704418 3.639287 17 C 4.433647 4.616563 5.410385 5.186320 3.836490 18 C 3.018055 3.469996 4.226884 4.191537 2.926774 19 H 2.780697 2.910406 3.468896 3.793358 2.261298 20 H 3.257977 4.075120 4.730467 4.872646 3.735951 21 H 5.052946 5.057255 5.697775 5.717540 4.154820 22 H 5.076479 5.491679 6.321413 6.037238 4.815274 23 H 4.728027 4.254619 5.077494 4.465623 3.305230 24 H 5.540307 5.463745 6.418475 5.611896 4.684360 25 O 4.065101 4.058126 5.145367 3.802326 3.753058 26 H 3.045970 4.455735 5.165862 4.974099 4.684153 27 H 2.556543 4.029426 4.626698 4.333319 4.646438 28 H 3.904794 4.927153 5.821881 4.747083 5.387858 29 N 4.718505 5.754445 6.743321 5.798202 5.863401 30 C 5.196551 5.941497 7.004272 5.799171 5.948901 31 C 6.380632 7.050171 8.129150 6.973370 6.869766 32 C 6.798816 7.714112 8.738537 7.800108 7.580308 33 C 5.628269 6.727968 7.682426 6.938485 6.703848 34 H 5.285429 6.356117 7.271652 6.716575 6.215479 35 H 6.080671 7.326665 8.213663 7.575396 7.410426 36 H 7.430331 8.305426 9.316184 8.475462 8.054451 37 H 7.512796 8.489280 9.507381 8.508308 8.450162 38 H 6.244234 6.754166 7.833153 6.735033 6.410154 39 H 7.230187 7.803222 8.895765 7.602322 7.633545 40 O 5.002284 5.527333 6.589663 5.162798 5.618418 41 H 5.317023 6.755247 7.472523 6.998302 7.156626 42 H 4.818951 6.193489 6.829639 6.260335 6.824816 43 H 7.093302 8.398745 9.147044 8.356959 8.916024 44 H 6.792413 7.988331 8.879324 7.934237 8.313430 45 H 6.359731 7.463540 8.291299 7.232336 7.973782 46 H 4.504489 4.771610 5.855522 4.380219 4.736012 11 12 13 14 15 11 H 0.000000 12 H 1.757712 0.000000 13 H 3.066183 2.447537 0.000000 14 N 2.789517 3.393470 2.062998 0.000000 15 C 4.017261 4.405937 2.539414 1.341804 0.000000 16 C 4.794585 5.564673 4.002698 2.347295 1.513213 17 C 4.313838 5.486500 4.411195 2.371715 2.384513 18 C 2.793490 4.055482 3.434487 1.477088 2.332649 19 H 2.425108 3.858069 3.759425 2.113916 2.932833 20 H 2.768027 4.155114 3.840509 2.127706 3.183562 21 H 4.794514 6.139531 5.331771 3.304694 3.326070 22 H 4.915895 6.058776 4.845752 2.876169 2.891587 23 H 5.004230 5.752419 4.391618 2.934480 2.124675 24 H 5.819427 6.502620 4.694772 3.210958 2.172834 25 O 4.788765 4.740523 2.485884 2.319205 1.253721 26 H 2.893149 3.354170 3.074752 2.736549 3.887760 27 H 2.769555 2.263557 2.616295 3.407629 4.500333 28 H 4.579225 3.783372 2.271054 3.632009 4.041629 29 N 5.111426 4.996906 3.218970 3.374542 3.609958 30 C 5.760910 5.545812 3.342092 3.580899 3.317963 31 C 6.828153 6.864942 4.658806 4.381804 3.887591 32 C 7.052987 7.237262 5.349293 4.915709 4.773584 33 C 5.776074 6.011710 4.464315 4.043973 4.313611 34 H 5.271764 5.819169 4.454362 3.555839 3.945622 35 H 6.144259 6.324019 5.079141 4.831441 5.277219 36 H 7.576116 7.968518 6.139125 5.381436 5.195800 37 H 7.809564 7.826611 5.969481 5.818771 5.703424 38 H 6.644997 6.883317 4.671544 3.995312 3.303355 39 H 7.766790 7.664019 5.356901 5.289094 4.636669 40 O 5.771416 5.261921 2.907835 3.697483 3.269521 41 H 5.378824 5.187665 4.665275 5.053954 5.859425 42 H 5.109363 4.366266 4.139845 5.199877 6.011859 43 H 7.416484 6.749201 5.965076 6.897137 7.419083 44 H 7.163390 6.706207 5.358761 6.003985 6.296700 45 H 6.918840 6.044366 4.850689 6.078072 6.386633 46 H 5.314875 4.921746 2.475680 3.068987 2.391047 16 17 18 19 20 16 C 0.000000 17 C 1.535906 0.000000 18 C 2.414909 1.540682 0.000000 19 H 2.936441 2.200423 1.100057 0.000000 20 H 3.352380 2.223272 1.099048 1.777237 0.000000 21 H 2.216554 1.098064 2.204147 2.430549 2.793106 22 H 2.175002 1.100773 2.176823 3.062439 2.413688 23 H 1.102720 2.209619 2.935098 3.066818 3.989379 24 H 1.099280 2.235162 3.366330 3.995836 4.172969 25 O 2.433897 3.579987 3.549053 4.088515 4.332540 26 H 4.815006 4.229096 3.058661 3.695134 2.455658 27 H 5.731040 5.458510 4.127015 4.469240 3.802160 28 H 5.474038 5.751615 4.895892 5.519295 4.907342 29 N 4.698805 4.800545 4.353001 5.283493 4.242831 30 C 4.389384 4.889770 4.725933 5.638163 4.895571 31 C 4.506786 4.991542 5.250424 6.260664 5.409894 32 C 5.304828 5.364749 5.530287 6.607952 5.384964 33 C 5.028493 4.816607 4.601748 5.643088 4.265682 34 H 4.435924 3.959169 3.799771 4.863122 3.373887 35 H 6.033302 5.683215 5.312786 6.306901 4.797535 36 H 5.428785 5.352196 5.750591 6.849303 5.569484 37 H 6.342063 6.443828 6.521365 7.583522 6.329448 38 H 3.624724 4.190066 4.711037 5.706847 5.005089 39 H 5.231880 5.901768 6.235838 7.210631 6.467864 40 O 4.528434 5.312670 5.057901 5.805735 5.418484 41 H 6.929417 6.550026 5.656236 6.404309 5.052979 42 H 7.314657 7.157458 6.063608 6.621691 5.648738 43 H 8.640604 8.582557 7.799691 8.559522 7.370094 44 H 7.405619 7.454344 6.933999 7.824872 6.614025 45 H 7.718704 7.951014 7.226654 7.957596 7.043104 46 H 3.662731 4.636823 4.451599 5.096275 5.014361 21 22 23 24 25 21 H 0.000000 22 H 1.775176 0.000000 23 H 2.467242 3.075414 0.000000 24 H 2.822066 2.438476 1.768840 0.000000 25 O 4.500000 3.970702 2.845436 2.694704 0.000000 26 H 5.082030 4.167239 5.578810 5.479602 4.530255 27 H 6.312807 5.618578 6.313159 6.466784 4.824114 28 H 6.800286 5.777429 6.150206 5.874310 3.747184 29 N 5.883473 4.473919 5.634979 4.853861 3.575172 30 C 5.980890 4.630195 5.266631 4.336042 2.901243 31 C 6.012625 4.487518 5.467372 4.113579 3.580958 32 C 6.346809 4.633842 6.365366 5.002835 4.763449 33 C 5.821949 4.180797 6.083261 5.051087 4.537099 34 H 4.899417 3.252137 5.504333 4.543593 4.462938 35 H 6.646885 5.029050 7.077767 6.114388 5.513905 36 H 6.224798 4.468185 6.508975 5.009097 5.335678 37 H 7.437324 5.725865 7.382609 6.029564 5.553084 38 H 5.151057 3.699652 4.585045 3.095326 3.147698 39 H 6.894335 5.435229 6.103638 4.705261 4.091321 40 O 6.379692 5.295024 5.200101 4.546316 2.445943 41 H 7.498870 6.195728 7.823477 7.307583 6.066025 42 H 8.124373 7.047720 8.052471 7.806024 6.018160 43 H 9.614322 8.220385 9.515688 8.854860 7.226564 44 H 8.514587 6.997888 8.343031 7.459914 6.060672 45 H 9.028204 7.726340 8.505866 7.902816 5.956923 46 H 5.648911 4.808967 4.200280 3.758357 1.371811 26 27 28 29 30 26 H 0.000000 27 H 1.752614 0.000000 28 H 3.078653 2.475459 0.000000 29 N 2.829697 3.415868 2.050179 0.000000 30 C 3.925305 4.365116 2.492014 1.323216 0.000000 31 C 4.860466 5.648597 3.965924 2.335709 1.505886 32 C 4.619055 5.639090 4.322884 2.358218 2.366473 33 C 3.151073 4.259107 3.443029 1.477317 2.322562 34 H 2.784174 4.240105 3.949985 2.113494 2.924906 35 H 3.305326 4.312882 3.738430 2.126325 3.166829 36 H 5.180451 6.414505 5.327888 3.303039 3.316821 37 H 5.249432 6.079148 4.569393 2.836383 2.850510 38 H 4.978600 5.923485 4.507705 2.909338 2.120707 39 H 5.876551 6.509407 4.557641 3.206677 2.168564 40 O 4.472815 4.490606 2.343013 2.284813 1.276931 41 H 2.741039 2.931031 3.069987 2.831768 4.085572 42 H 3.216779 2.341366 2.436717 3.402109 4.415552 43 H 5.050436 4.696682 3.767739 4.002374 4.788236 44 H 4.615633 4.709192 3.237244 2.723587 3.329448 45 H 4.882849 4.329923 2.589287 3.279350 3.686401 46 H 4.531083 4.600600 2.879746 2.891976 1.987141 31 32 33 34 35 31 C 0.000000 32 C 1.536850 0.000000 33 C 2.418503 1.543230 0.000000 34 H 2.944605 2.217865 1.100528 0.000000 35 H 3.350550 2.217710 1.096960 1.779352 0.000000 36 H 2.217223 1.097812 2.213642 2.468836 2.792028 37 H 2.172382 1.100164 2.166958 3.070705 2.393671 38 H 1.103720 2.199841 2.912336 3.043912 3.964376 39 H 1.099074 2.251021 3.383898 4.011220 4.190123 40 O 2.479906 3.601475 3.544354 4.076097 4.315192 41 H 4.947059 4.244416 2.923160 3.367251 2.254731 42 H 5.638997 5.351210 4.138652 4.628124 3.755733 43 H 5.610435 5.035357 4.335569 5.207909 3.661782 44 H 3.917840 3.341273 2.940439 3.970184 2.492567 45 H 4.733857 4.656303 4.136548 5.065034 3.903886 46 H 2.962941 4.208158 4.081218 4.342658 4.970938 36 37 38 39 40 36 H 0.000000 37 H 1.779072 0.000000 38 H 2.463445 3.073452 0.000000 39 H 2.824397 2.466109 1.769786 0.000000 40 O 4.532609 3.970832 2.897383 2.752655 0.000000 41 H 4.995842 4.277498 5.593880 5.733975 4.790922 42 H 6.267300 5.353745 6.305358 6.301977 4.659206 43 H 5.942698 4.531053 6.562157 5.986611 5.230637 44 H 4.293424 2.802018 4.916933 4.268814 3.999332 45 H 5.715050 4.269504 5.680390 4.980492 3.787911 46 H 4.990916 4.783724 2.958135 3.316808 1.133280 41 42 43 44 45 41 H 0.000000 42 H 1.755936 0.000000 43 H 2.515327 2.480036 0.000000 44 H 2.552275 3.096290 1.773510 0.000000 45 H 3.101286 2.538574 1.777957 1.779698 0.000000 46 H 5.443839 5.281502 6.198380 5.021465 4.788963 46 46 H 0.000000 Stoichiometry C15H27N2O2(1+) Framework group C1[X(C15H27N2O2)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.954420 1.787775 0.126313 2 6 0 -2.630999 2.137173 -0.558699 3 6 0 -1.423575 1.341356 -0.032633 4 6 0 -0.082915 1.763131 -0.677375 5 6 0 1.191817 1.334681 0.106120 6 6 0 2.334330 2.360599 -0.024959 7 6 0 3.565403 2.050253 0.831928 8 1 0 4.337569 2.819019 0.682206 9 1 0 3.311900 2.034663 1.902336 10 1 0 4.017016 1.078057 0.579431 11 1 0 2.612977 2.480831 -1.085033 12 1 0 1.915031 3.330992 0.285970 13 1 0 0.921285 1.276860 1.171094 14 7 0 1.688583 -0.013147 -0.244214 15 6 0 1.729529 -1.060261 0.593828 16 6 0 2.531835 -2.191374 -0.011733 17 6 0 2.588861 -1.813010 -1.499212 18 6 0 2.446363 -0.279009 -1.483922 19 1 0 3.424428 0.221336 -1.427641 20 1 0 1.911916 0.123754 -2.355733 21 1 0 3.509934 -2.139281 -2.000129 22 1 0 1.739398 -2.262434 -2.035993 23 1 0 3.525417 -2.188462 0.466574 24 1 0 2.077184 -3.169069 0.202328 25 8 0 1.207930 -1.127921 1.731885 26 1 0 -0.027742 1.500332 -1.744984 27 1 0 -0.094530 2.862959 -0.644783 28 1 0 -1.330772 1.541016 1.044024 29 7 0 -1.681885 -0.114585 -0.113101 30 6 0 -1.570226 -0.936266 0.918051 31 6 0 -1.939330 -2.344435 0.532675 32 6 0 -2.717444 -2.127309 -0.774728 33 6 0 -2.121184 -0.818895 -1.335161 34 1 0 -1.252316 -0.988135 -1.989064 35 1 0 -2.850730 -0.213105 -1.886615 36 1 0 -2.637454 -2.966771 -1.477648 37 1 0 -3.783178 -1.968338 -0.552690 38 1 0 -1.002449 -2.902971 0.363886 39 1 0 -2.477938 -2.859935 1.340216 40 8 0 -1.148170 -0.560789 2.063231 41 1 0 -2.716425 2.025393 -1.652300 42 1 0 -2.397088 3.200207 -0.386935 43 1 0 -4.755180 2.446203 -0.240470 44 1 0 -4.264237 0.750187 -0.073619 45 1 0 -3.886953 1.915515 1.217503 46 1 0 -0.040311 -0.771479 2.175403 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5178295 0.3090688 0.2472062 Standard basis: 6-31G(d) (6D, 7F) There are 339 symmetry adapted cartesian basis functions of A symmetry. There are 339 symmetry adapted basis functions of A symmetry. 339 basis functions, 640 primitive gaussians, 339 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1659.5666512475 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 339 RedAO= T EigKep= 2.32D-03 NBF= 339 NBsUse= 339 1.00D-06 EigRej= -1.00D+00 NBFU= 339 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134864/Gau-1891055.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999898 -0.013915 -0.000583 -0.003194 Ang= -1.64 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -847.632747796 A.U. after 13 cycles NFock= 13 Conv=0.50D-08 -V/T= 2.0099 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 -0.001397047 -0.000270967 -0.003219930 2 6 -0.003678409 -0.000332117 0.004239000 3 6 0.003266213 -0.003621315 0.001731926 4 6 -0.000821968 -0.003757979 0.002583908 5 6 0.003527529 -0.000864820 -0.003204524 6 6 -0.005957447 -0.003153851 0.000632239 7 6 0.001993060 -0.000715227 0.002014606 8 1 0.000770942 0.001490889 -0.003387280 9 1 -0.001179117 0.002157348 0.001586740 10 1 -0.002002238 -0.003273652 -0.000415737 11 1 0.001906709 -0.001559060 -0.001732126 12 1 0.001651917 0.002359102 0.001823851 13 1 -0.000117845 0.002722565 0.002414364 14 7 -0.002812243 0.004099480 -0.001574406 15 6 0.002569506 -0.003381437 -0.005528054 16 6 0.002466961 0.000726578 0.000959351 17 6 -0.000853667 0.004654006 0.001954638 18 6 -0.003385897 -0.000259935 0.004244991 19 1 -0.000860484 0.001973828 -0.001971416 20 1 0.003511333 -0.000496465 -0.000164023 21 1 -0.001623273 -0.002105738 -0.003264824 22 1 0.001517153 -0.002059331 0.002248851 23 1 -0.002069083 0.001623484 -0.001344238 24 1 -0.002440445 -0.002959982 0.002564486 25 8 0.006491872 -0.004297280 -0.004270027 26 1 0.002836164 -0.000978348 -0.001745458 27 1 0.000341513 0.003201580 -0.000119246 28 1 -0.001632255 0.002972886 -0.001089426 29 7 0.001988066 -0.001346964 -0.003203435 30 6 -0.004732800 0.009424384 0.004347289 31 6 0.001949704 0.000996722 -0.000137062 32 6 -0.001667611 0.005142122 -0.003062836 33 6 -0.004435597 0.002615421 -0.001867005 34 1 0.000377583 -0.001516042 -0.001923910 35 1 0.003977950 0.000158244 0.000916059 36 1 -0.001014297 -0.004081855 0.000080709 37 1 0.002000798 0.001495295 0.002789669 38 1 -0.000440455 -0.001607434 -0.002064002 39 1 -0.003584096 0.000232132 0.002974633 40 8 0.017727596 -0.015258999 0.009654798 41 1 0.001550314 -0.002233454 -0.000908252 42 1 0.001190584 0.002886346 -0.001756633 43 1 0.003695152 0.000491843 0.000831981 44 1 -0.001411538 -0.003086899 0.000933662 45 1 -0.001824839 0.002511866 0.000854256 46 1 -0.017365970 0.009283031 -0.004428158 ------------------------------------------------------------------- Cartesian Forces: Max 0.017727596 RMS 0.003791955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014322896 RMS 0.001920321 Search for a local minimum. Step number 6 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.19D-02 DEPred=-1.45D-02 R= 8.18D-01 TightC=F SS= 1.41D+00 RLast= 4.93D-01 DXNew= 1.4270D+00 1.4795D+00 Trust test= 8.18D-01 RLast= 4.93D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00286 0.00300 0.00392 Eigenvalues --- 0.00435 0.00457 0.00499 0.00826 0.00900 Eigenvalues --- 0.00937 0.01382 0.01420 0.01466 0.01707 Eigenvalues --- 0.02382 0.03011 0.03192 0.03226 0.03235 Eigenvalues --- 0.03261 0.03359 0.03541 0.03559 0.03969 Eigenvalues --- 0.04389 0.04552 0.04729 0.04732 0.04766 Eigenvalues --- 0.04857 0.04894 0.05025 0.05221 0.05250 Eigenvalues --- 0.05312 0.05333 0.05435 0.05522 0.05547 Eigenvalues --- 0.05634 0.05638 0.05995 0.06021 0.06329 Eigenvalues --- 0.06663 0.06775 0.06820 0.07120 0.07356 Eigenvalues --- 0.08141 0.08323 0.08369 0.08453 0.08497 Eigenvalues --- 0.08546 0.08595 0.08908 0.09193 0.09418 Eigenvalues --- 0.10602 0.10958 0.11097 0.12384 0.12432 Eigenvalues --- 0.13682 0.15562 0.15965 0.15996 0.16000 Eigenvalues --- 0.16000 0.16000 0.16027 0.16330 0.17854 Eigenvalues --- 0.18273 0.19443 0.21474 0.21619 0.21918 Eigenvalues --- 0.21923 0.22733 0.23400 0.23647 0.23663 Eigenvalues --- 0.24452 0.27521 0.27562 0.27684 0.27847 Eigenvalues --- 0.27887 0.27920 0.28104 0.28268 0.28854 Eigenvalues --- 0.28945 0.29793 0.29841 0.31871 0.31884 Eigenvalues --- 0.31922 0.31935 0.31979 0.31983 0.31995 Eigenvalues --- 0.32010 0.32023 0.32038 0.32049 0.32052 Eigenvalues --- 0.32061 0.32068 0.32090 0.32106 0.32135 Eigenvalues --- 0.32148 0.32156 0.32166 0.32177 0.32207 Eigenvalues --- 0.32271 0.32299 0.32478 0.35344 0.36040 Eigenvalues --- 0.36438 0.36863 0.39749 0.44367 0.45407 Eigenvalues --- 0.81543 0.96731 RFO step: Lambda=-9.79976470D-03 EMin= 2.29966861D-03 Quartic linear search produced a step of 0.06583. Iteration 1 RMS(Cart)= 0.07219483 RMS(Int)= 0.00563844 Iteration 2 RMS(Cart)= 0.01083585 RMS(Int)= 0.00036698 Iteration 3 RMS(Cart)= 0.00004870 RMS(Int)= 0.00036556 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00036556 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89243 0.00062 -0.00006 0.00139 0.00133 2.89376 R2 2.07808 -0.00379 0.00175 -0.01148 -0.00973 2.06835 R3 2.08089 -0.00345 0.00159 -0.01050 -0.00890 2.07198 R4 2.08004 -0.00322 0.00157 -0.00984 -0.00827 2.07177 R5 2.90793 0.00131 -0.00108 0.00276 0.00168 2.90961 R6 2.08364 -0.00286 0.00144 -0.00883 -0.00740 2.07624 R7 2.08235 -0.00356 0.00179 -0.01061 -0.00882 2.07353 R8 2.92203 -0.00202 0.00056 -0.00242 -0.00258 2.91945 R9 2.07669 -0.00300 0.00184 -0.00907 -0.00723 2.06946 R10 2.79843 0.00077 0.00043 0.00812 0.00835 2.80678 R11 2.94117 -0.00286 0.00107 -0.00608 -0.00585 2.93532 R12 2.08033 -0.00261 0.00129 -0.00833 -0.00704 2.07329 R13 2.07940 -0.00260 0.00164 -0.00761 -0.00597 2.07344 R14 2.91228 0.00208 -0.00099 0.00567 0.00468 2.91696 R15 2.07930 -0.00320 0.00180 -0.00939 -0.00759 2.07171 R16 2.79408 -0.00044 0.00064 0.00301 0.00339 2.79747 R17 2.89450 -0.00034 0.00016 -0.00162 -0.00147 2.89303 R18 2.08372 -0.00299 0.00142 -0.00949 -0.00807 2.07565 R19 2.08226 -0.00318 0.00185 -0.00922 -0.00737 2.07489 R20 2.07841 -0.00377 0.00173 -0.01149 -0.00976 2.06865 R21 2.07894 -0.00290 0.00142 -0.00895 -0.00753 2.07141 R22 2.08117 -0.00381 0.00166 -0.01158 -0.00991 2.07125 R23 2.53564 0.00280 0.00145 0.00066 0.00200 2.53764 R24 2.79129 0.00176 -0.00063 0.00917 0.00849 2.79978 R25 2.85956 0.00105 -0.00125 0.00090 -0.00027 2.85929 R26 2.36919 0.00120 -0.00359 0.00734 0.00398 2.37317 R27 2.90244 0.00131 -0.00053 0.00350 0.00311 2.90556 R28 2.08384 -0.00286 0.00160 -0.00862 -0.00703 2.07681 R29 2.07734 -0.00454 0.00198 -0.01353 -0.01155 2.06579 R30 2.91147 -0.00132 0.00011 -0.00371 -0.00382 2.90765 R31 2.07504 -0.00419 0.00197 -0.01264 -0.01067 2.06437 R32 2.08016 -0.00339 0.00168 -0.01039 -0.00871 2.07145 R33 2.07881 -0.00274 0.00135 -0.00876 -0.00741 2.07139 R34 2.07690 -0.00348 0.00180 -0.01033 -0.00852 2.06838 R35 2.59235 -0.00260 0.00833 -0.02429 -0.01517 2.57717 R36 2.50052 -0.00334 0.00077 -0.01247 -0.01136 2.48916 R37 2.79172 0.00257 -0.00031 0.01079 0.01054 2.80226 R38 2.84571 0.00075 -0.00156 -0.00018 -0.00176 2.84395 R39 2.41305 0.01130 -0.00330 0.02493 0.02219 2.43524 R40 2.90423 0.00039 -0.00012 0.00255 0.00227 2.90650 R41 2.08573 -0.00229 0.00148 -0.00683 -0.00535 2.08038 R42 2.07695 -0.00439 0.00201 -0.01310 -0.01109 2.06586 R43 2.91628 -0.00084 -0.00022 -0.00301 -0.00315 2.91313 R44 2.07456 -0.00415 0.00195 -0.01254 -0.01059 2.06397 R45 2.07901 -0.00359 0.00180 -0.01103 -0.00923 2.06977 R46 2.07970 -0.00235 0.00122 -0.00735 -0.00613 2.07357 R47 2.07295 -0.00408 0.00168 -0.01277 -0.01110 2.06186 R48 2.14159 -0.01432 -0.00747 -0.28170 -0.28828 1.85331 A1 1.92161 0.00051 0.00023 0.00229 0.00252 1.92413 A2 1.95747 0.00086 -0.00043 0.00569 0.00525 1.96272 A3 1.94355 -0.00014 -0.00026 -0.00134 -0.00159 1.94196 A4 1.87418 -0.00063 0.00016 -0.00274 -0.00259 1.87158 A5 1.88157 -0.00030 0.00005 -0.00230 -0.00224 1.87934 A6 1.88241 -0.00038 0.00027 -0.00202 -0.00175 1.88066 A7 1.99038 0.00150 -0.00139 0.00791 0.00650 1.99688 A8 1.93238 -0.00035 0.00044 0.00095 0.00136 1.93374 A9 1.91133 -0.00087 -0.00029 -0.00690 -0.00717 1.90416 A10 1.92563 -0.00043 0.00074 0.00155 0.00226 1.92789 A11 1.85361 -0.00016 0.00084 -0.00265 -0.00181 1.85180 A12 1.84299 0.00020 -0.00025 -0.00193 -0.00219 1.84080 A13 1.97871 -0.00151 -0.00007 -0.01224 -0.01213 1.96659 A14 1.88308 0.00021 -0.00064 0.00240 0.00187 1.88495 A15 1.93159 0.00123 -0.00104 0.00259 0.00140 1.93299 A16 1.86057 0.00055 -0.00002 0.00891 0.00860 1.86917 A17 1.97878 -0.00000 0.00101 0.00064 0.00181 1.98059 A18 1.81996 -0.00039 0.00082 -0.00082 -0.00011 1.81985 A19 2.00990 0.00070 0.00337 0.01691 0.01788 2.02778 A20 1.96352 -0.00044 0.00014 -0.00974 -0.00855 1.95497 A21 1.82465 -0.00012 -0.00184 -0.00020 -0.00178 1.82287 A22 1.96214 -0.00047 -0.00095 -0.01438 -0.01451 1.94763 A23 1.84303 0.00022 -0.00090 0.00730 0.00694 1.84997 A24 1.84196 0.00014 -0.00028 0.00142 0.00080 1.84277 A25 1.96180 -0.00325 0.00089 -0.01753 -0.01633 1.94547 A26 1.87583 0.00182 0.00004 0.01386 0.01351 1.88934 A27 1.98979 -0.00083 0.00059 -0.01137 -0.01050 1.97929 A28 1.87505 -0.00025 -0.00088 -0.00190 -0.00267 1.87238 A29 1.91517 0.00363 -0.00303 0.01456 0.01101 1.92618 A30 1.83800 -0.00101 0.00253 0.00430 0.00690 1.84490 A31 1.99697 0.00014 -0.00057 0.00038 -0.00019 1.99677 A32 1.91952 -0.00007 0.00044 0.00145 0.00189 1.92141 A33 1.85475 0.00073 0.00037 0.00496 0.00533 1.86008 A34 1.93565 0.00008 -0.00024 0.00197 0.00173 1.93739 A35 1.90331 -0.00080 -0.00008 -0.00711 -0.00719 1.89612 A36 1.84566 -0.00009 0.00017 -0.00191 -0.00176 1.84390 A37 1.92463 -0.00005 0.00047 0.00008 0.00055 1.92517 A38 1.94120 -0.00008 0.00003 -0.00281 -0.00278 1.93842 A39 1.96079 0.00084 -0.00076 0.00582 0.00506 1.96585 A40 1.87983 -0.00002 -0.00021 0.00015 -0.00007 1.87976 A41 1.87331 -0.00031 0.00026 -0.00075 -0.00049 1.87282 A42 1.88080 -0.00044 0.00024 -0.00268 -0.00243 1.87836 A43 2.18174 -0.00165 0.00072 -0.00312 -0.00227 2.17947 A44 2.13566 -0.00092 0.00045 -0.00676 -0.00671 2.12895 A45 1.94773 0.00247 -0.00127 0.00909 0.00803 1.95576 A46 1.92790 -0.00389 0.00111 -0.01130 -0.01042 1.91748 A47 2.20976 0.00100 -0.00092 -0.00466 -0.00512 2.20464 A48 2.14541 0.00290 -0.00009 0.01624 0.01565 2.16105 A49 1.79580 0.00218 -0.00026 0.00841 0.00818 1.80398 A50 1.87777 0.00010 -0.00014 0.00325 0.00311 1.88088 A51 1.94723 -0.00160 0.00087 -0.00800 -0.00716 1.94007 A52 1.96706 -0.00079 -0.00025 -0.00246 -0.00250 1.96456 A53 2.00760 -0.00035 -0.00049 0.00018 -0.00054 2.00706 A54 1.86559 0.00044 0.00030 -0.00120 -0.00090 1.86469 A55 1.80517 -0.00006 0.00042 -0.00113 -0.00077 1.80440 A56 1.98204 0.00050 -0.00035 0.00338 0.00305 1.98509 A57 1.92094 -0.00025 -0.00013 -0.00001 -0.00014 1.92080 A58 1.95838 -0.00049 0.00017 -0.00299 -0.00282 1.95556 A59 1.91769 0.00041 -0.00049 0.00115 0.00070 1.91839 A60 1.87921 -0.00009 0.00034 -0.00038 -0.00005 1.87916 A61 1.80800 -0.00080 0.00052 -0.00295 -0.00243 1.80557 A62 1.90850 0.00070 -0.00061 0.00614 0.00552 1.91402 A63 1.92872 0.00056 -0.00018 0.00008 -0.00011 1.92860 A64 1.95103 -0.00021 -0.00002 0.00027 -0.00000 1.95103 A65 1.98448 -0.00008 -0.00047 -0.00351 -0.00373 1.98075 A66 1.88206 -0.00011 0.00070 0.00033 0.00103 1.88308 A67 2.28899 -0.00619 -0.00256 -0.05154 -0.05305 2.23593 A68 2.15731 -0.00110 -0.00062 0.00034 -0.00031 2.15700 A69 2.17189 0.00084 0.00153 0.00090 0.00221 2.17410 A70 1.95376 0.00027 -0.00089 -0.00068 -0.00169 1.95207 A71 1.93967 -0.00096 0.00138 0.00084 0.00180 1.94147 A72 2.14620 -0.00077 0.00180 -0.00494 -0.00220 2.14399 A73 2.19628 0.00172 -0.00325 0.00419 0.00038 2.19666 A74 1.78206 0.00204 -0.00077 0.01277 0.01192 1.79397 A75 1.87999 -0.00113 0.00058 -0.00498 -0.00446 1.87553 A76 1.95054 -0.00049 0.00065 -0.00392 -0.00322 1.94732 A77 1.95107 0.00002 -0.00011 0.00695 0.00666 1.95773 A78 2.02996 -0.00087 -0.00030 -0.00767 -0.00774 2.02222 A79 1.86606 0.00039 0.00002 -0.00277 -0.00276 1.86330 A80 1.80606 -0.00201 0.00094 -0.00410 -0.00332 1.80274 A81 1.98207 0.00103 -0.00103 0.00341 0.00240 1.98447 A82 1.91684 0.00031 -0.00008 0.00027 0.00025 1.91709 A83 1.96887 0.00046 -0.00000 -0.00012 -0.00004 1.96882 A84 1.90187 0.00077 -0.00030 0.00261 0.00234 1.90421 A85 1.88631 -0.00055 0.00047 -0.00198 -0.00153 1.88477 A86 1.79127 0.00091 -0.00018 0.00596 0.00565 1.79692 A87 1.90716 -0.00094 -0.00063 -0.01319 -0.01377 1.89339 A88 1.92872 0.00017 0.00050 0.00416 0.00465 1.93338 A89 1.97190 0.00002 -0.00057 -0.00331 -0.00370 1.96820 A90 1.97558 -0.00051 0.00019 0.00301 0.00302 1.97860 A91 1.88735 0.00033 0.00064 0.00280 0.00344 1.89080 A92 1.93608 -0.00429 0.00220 0.02539 0.02753 1.96361 A93 2.70410 0.01057 0.01163 0.11709 0.12893 2.83303 D1 3.06381 -0.00016 -0.00020 -0.00762 -0.00783 3.05598 D2 -1.03544 0.00015 0.00007 0.00137 0.00144 -1.03399 D3 0.98980 -0.00032 -0.00015 -0.00452 -0.00467 0.98513 D4 -1.13364 -0.00005 -0.00012 -0.00583 -0.00595 -1.13959 D5 1.05030 0.00026 0.00015 0.00316 0.00332 1.05362 D6 3.07554 -0.00021 -0.00007 -0.00273 -0.00280 3.07274 D7 0.97777 -0.00003 -0.00026 -0.00539 -0.00565 0.97212 D8 -3.12147 0.00028 0.00002 0.00360 0.00362 -3.11786 D9 -1.09624 -0.00019 -0.00020 -0.00230 -0.00250 -1.09874 D10 -3.08395 0.00030 0.00067 0.01059 0.01145 -3.07251 D11 -1.02769 0.00023 0.00017 0.01597 0.01613 -1.01157 D12 0.95328 0.00051 0.00024 0.01766 0.01776 0.97104 D13 1.01171 -0.00004 0.00055 0.00197 0.00270 1.01441 D14 3.06797 -0.00012 0.00005 0.00735 0.00737 3.07535 D15 -1.23424 0.00017 0.00012 0.00904 0.00901 -1.22523 D16 -0.97742 0.00001 0.00006 0.00491 0.00514 -0.97228 D17 1.07884 -0.00006 -0.00044 0.01028 0.00982 1.08866 D18 3.05981 0.00022 -0.00037 0.01197 0.01145 3.07126 D19 2.82073 -0.00051 -0.00377 -0.01649 -0.02036 2.80037 D20 -1.18315 -0.00096 -0.00194 -0.03087 -0.03298 -1.21613 D21 0.80681 -0.00106 -0.00328 -0.03388 -0.03700 0.76982 D22 0.75143 -0.00026 -0.00292 -0.01824 -0.02125 0.73018 D23 3.03073 -0.00071 -0.00109 -0.03262 -0.03386 2.99687 D24 -1.26249 -0.00081 -0.00243 -0.03563 -0.03788 -1.30037 D25 -1.24096 -0.00013 -0.00440 -0.02300 -0.02734 -1.26829 D26 1.03835 -0.00057 -0.00258 -0.03738 -0.03995 0.99840 D27 3.02832 -0.00067 -0.00391 -0.04039 -0.04398 2.98434 D28 -2.19967 -0.00273 -0.00586 -0.10465 -0.11061 -2.31028 D29 0.91715 -0.00216 -0.00484 -0.07416 -0.07931 0.83785 D30 1.83759 -0.00170 -0.00572 -0.09064 -0.09672 1.74087 D31 -1.32876 -0.00114 -0.00469 -0.06014 -0.06542 -1.39419 D32 -0.17901 -0.00213 -0.00665 -0.10109 -0.10784 -0.28684 D33 2.93782 -0.00156 -0.00563 -0.07060 -0.07653 2.86128 D34 -2.55688 0.00111 0.00363 0.03899 0.04294 -2.51394 D35 -0.49734 0.00010 0.00310 0.03537 0.03870 -0.45864 D36 1.53268 -0.00044 0.00654 0.04322 0.04995 1.58263 D37 1.44633 0.00154 0.00124 0.05115 0.05272 1.49905 D38 -2.77731 0.00053 0.00070 0.04752 0.04848 -2.72884 D39 -0.74729 -0.00001 0.00415 0.05537 0.05973 -0.68756 D40 -0.55354 0.00148 0.00261 0.05234 0.05497 -0.49857 D41 1.50600 0.00046 0.00207 0.04871 0.05073 1.55673 D42 -2.74717 -0.00008 0.00552 0.05657 0.06199 -2.68518 D43 3.04769 -0.00016 -0.00030 -0.01648 -0.01692 3.03076 D44 -1.04348 -0.00001 -0.00071 -0.01234 -0.01320 -1.05668 D45 0.94644 0.00024 -0.00011 -0.01125 -0.01151 0.93493 D46 0.98769 -0.00037 -0.00031 -0.02216 -0.02242 0.96527 D47 -3.10348 -0.00021 -0.00072 -0.01803 -0.01869 -3.12217 D48 -1.11357 0.00003 -0.00012 -0.01694 -0.01700 -1.13057 D49 -1.00187 -0.00087 -0.00126 -0.03354 -0.03471 -1.03658 D50 1.19015 -0.00072 -0.00167 -0.02940 -0.03098 1.15917 D51 -3.10312 -0.00047 -0.00107 -0.02832 -0.02929 -3.13241 D52 -2.01395 -0.00127 0.00008 -0.00812 -0.00755 -2.02150 D53 1.34791 -0.00099 0.00086 -0.00442 -0.00282 1.34509 D54 2.05123 0.00075 0.00094 0.01237 0.01355 2.06477 D55 -0.87010 0.00103 0.00173 0.01607 0.01828 -0.85182 D56 0.03797 -0.00015 0.00199 0.00543 0.00765 0.04563 D57 -2.88335 0.00013 0.00278 0.00912 0.01238 -2.87097 D58 3.13578 0.00012 0.00049 0.01546 0.01596 -3.13145 D59 -1.06309 0.00001 0.00055 0.01390 0.01445 -1.04865 D60 1.04690 -0.00002 0.00034 0.01252 0.01286 1.05975 D61 0.95223 0.00004 0.00055 0.01158 0.01213 0.96436 D62 3.03655 -0.00007 0.00061 0.01001 0.01062 3.04717 D63 -1.13665 -0.00010 0.00040 0.00863 0.00903 -1.12762 D64 -1.07336 0.00058 0.00054 0.01699 0.01753 -1.05583 D65 1.01096 0.00047 0.00059 0.01543 0.01602 1.02698 D66 3.12094 0.00044 0.00039 0.01405 0.01443 3.13538 D67 -2.95303 0.00077 0.00008 0.01084 0.01166 -2.94138 D68 0.17235 0.00094 0.00315 0.02973 0.03350 0.20585 D69 -0.01125 0.00020 -0.00047 0.00590 0.00583 -0.00542 D70 3.11413 0.00036 0.00259 0.02479 0.02768 -3.14138 D71 -3.02322 -0.00066 -0.00071 -0.01099 -0.01225 -3.03548 D72 1.17755 -0.00031 -0.00068 -0.01263 -0.01355 1.16400 D73 -0.89150 -0.00094 -0.00105 -0.01686 -0.01817 -0.90967 D74 0.31206 0.00000 -0.00021 -0.00661 -0.00715 0.30491 D75 -1.77035 0.00035 -0.00018 -0.00826 -0.00845 -1.77880 D76 2.44378 -0.00028 -0.00055 -0.01249 -0.01306 2.43072 D77 -0.29451 -0.00023 0.00094 -0.00263 -0.00200 -0.29652 D78 1.78599 -0.00001 0.00046 0.00013 0.00059 1.78658 D79 -2.45623 -0.00031 0.00121 -0.00381 -0.00260 -2.45884 D80 2.86258 -0.00037 -0.00195 -0.02048 -0.02297 2.83961 D81 -1.34010 -0.00016 -0.00243 -0.01772 -0.02037 -1.36047 D82 0.70086 -0.00046 -0.00168 -0.02166 -0.02357 0.67729 D83 0.80021 0.00029 -0.00449 -0.04292 -0.04552 0.75469 D84 -2.35948 0.00042 -0.00103 -0.02210 -0.02105 -2.38052 D85 0.46122 0.00088 -0.00105 0.00032 -0.00060 0.46062 D86 2.58831 0.00051 -0.00076 -0.00221 -0.00287 2.58544 D87 -1.58679 0.00056 -0.00065 -0.00040 -0.00094 -1.58772 D88 -1.55605 -0.00013 -0.00061 -0.00720 -0.00782 -1.56387 D89 0.57104 -0.00050 -0.00032 -0.00973 -0.01009 0.56095 D90 2.67913 -0.00045 -0.00021 -0.00792 -0.00816 2.67097 D91 2.58243 0.00021 -0.00042 -0.00368 -0.00411 2.57832 D92 -1.57366 -0.00016 -0.00012 -0.00622 -0.00638 -1.58004 D93 0.53442 -0.00011 -0.00002 -0.00440 -0.00445 0.52998 D94 -0.47187 0.00031 0.00050 0.00700 0.00761 -0.46426 D95 1.58111 0.00056 0.00007 0.01267 0.01271 1.59382 D96 -2.56598 0.00019 0.00064 0.01068 0.01128 -2.55471 D97 -2.61474 0.00001 0.00057 0.00527 0.00595 -2.60879 D98 -0.56176 0.00027 0.00014 0.01094 0.01105 -0.55071 D99 1.57433 -0.00010 0.00070 0.00895 0.00961 1.58394 D100 1.57842 0.00017 0.00036 0.00691 0.00736 1.58578 D101 -2.65178 0.00042 -0.00008 0.01258 0.01246 -2.63932 D102 -0.51569 0.00005 0.00049 0.01059 0.01103 -0.50467 D103 0.43568 0.00095 -0.00175 0.05397 0.05350 0.48918 D104 3.11032 -0.00012 0.00018 -0.00350 -0.00384 3.10648 D105 -0.07767 -0.00042 -0.00234 -0.00134 -0.00428 -0.08195 D106 -0.00925 -0.00064 -0.00078 -0.03063 -0.03166 -0.04091 D107 3.08594 -0.00093 -0.00330 -0.02847 -0.03210 3.05384 D108 -2.79740 0.00005 -0.00085 -0.01748 -0.01797 -2.81536 D109 1.38881 -0.00002 0.00020 -0.01074 -0.01035 1.37846 D110 -0.68592 0.00006 -0.00050 -0.00853 -0.00884 -0.69475 D111 0.32196 0.00054 0.00006 0.00991 0.01014 0.33209 D112 -1.77502 0.00047 0.00112 0.01665 0.01775 -1.75727 D113 2.43344 0.00054 0.00042 0.01886 0.01926 2.45270 D114 -0.30830 0.00053 0.00121 0.03790 0.03948 -0.26882 D115 1.74841 0.00105 0.00097 0.04974 0.05083 1.79924 D116 -2.49004 0.00055 0.00170 0.04112 0.04298 -2.44705 D117 2.88132 0.00092 0.00379 0.03595 0.04002 2.92134 D118 -1.34516 0.00144 0.00355 0.04780 0.05137 -1.29379 D119 0.69958 0.00094 0.00428 0.03918 0.04352 0.74310 D120 -1.67395 -0.00105 0.00274 -0.02139 -0.02033 -1.69428 D121 1.41425 -0.00148 -0.00014 -0.01905 -0.02082 1.39343 D122 0.47980 -0.00055 -0.00098 -0.03123 -0.03226 0.44755 D123 2.62036 -0.00075 -0.00092 -0.03220 -0.03319 2.58717 D124 -1.54855 -0.00052 -0.00108 -0.03222 -0.03334 -1.58189 D125 -1.52540 -0.00035 -0.00119 -0.03530 -0.03648 -1.56189 D126 0.61515 -0.00055 -0.00113 -0.03627 -0.03742 0.57774 D127 2.72943 -0.00033 -0.00129 -0.03629 -0.03756 2.69186 D128 2.60796 -0.00019 -0.00089 -0.03127 -0.03214 2.57581 D129 -1.53467 -0.00039 -0.00083 -0.03225 -0.03308 -1.56775 D130 0.57960 -0.00017 -0.00099 -0.03227 -0.03322 0.54638 D131 -0.48858 0.00064 0.00036 0.01721 0.01748 -0.47110 D132 1.56298 0.00008 -0.00078 0.00355 0.00277 1.56575 D133 -2.56758 0.00013 -0.00022 0.00707 0.00686 -2.56072 D134 -2.63787 0.00045 0.00100 0.01581 0.01676 -2.62112 D135 -0.58632 -0.00011 -0.00014 0.00216 0.00205 -0.58427 D136 1.56631 -0.00006 0.00042 0.00568 0.00614 1.57245 D137 1.55034 0.00032 0.00061 0.01659 0.01711 1.56746 D138 -2.68129 -0.00024 -0.00053 0.00294 0.00241 -2.67888 D139 -0.52866 -0.00019 0.00003 0.00646 0.00649 -0.52216 D140 0.18219 -0.00108 0.00424 -0.01087 -0.00653 0.17567 Item Value Threshold Converged? Maximum Force 0.014323 0.000450 NO RMS Force 0.001920 0.000300 NO Maximum Displacement 0.303995 0.001800 NO RMS Displacement 0.068347 0.001200 NO Predicted change in Energy=-5.940937D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.062621 -0.164459 0.056841 2 6 0 -0.009930 -0.000103 1.578397 3 6 0 1.412042 0.119023 2.156744 4 6 0 1.423689 0.185015 3.700196 5 6 0 2.770433 -0.164026 4.390992 6 6 0 2.545404 -0.918264 5.718828 7 6 0 3.827452 -1.430002 6.380799 8 1 0 3.590235 -1.961076 7.308169 9 1 0 4.358644 -2.128069 5.723478 10 1 0 4.521823 -0.621448 6.636603 11 1 0 1.965534 -0.295164 6.413058 12 1 0 1.903495 -1.778041 5.485782 13 1 0 3.333189 -0.831974 3.728402 14 7 0 3.642153 1.012560 4.608262 15 6 0 4.842951 1.194751 4.035398 16 6 0 5.558369 2.351790 4.697832 17 6 0 4.431301 3.088036 5.440617 18 6 0 3.394412 1.981528 5.701336 19 1 0 3.554619 1.493914 6.669880 20 1 0 2.359759 2.337317 5.671019 21 1 0 4.756252 3.571453 6.364786 22 1 0 3.998197 3.861054 4.795295 23 1 0 6.310870 1.933844 5.381108 24 1 0 6.098102 2.954793 3.962923 25 8 0 5.323870 0.526123 3.087373 26 1 0 1.011017 1.130171 4.074488 27 1 0 0.713604 -0.590895 4.012643 28 1 0 1.970761 -0.777692 1.868640 29 7 0 2.151051 1.233999 1.511176 30 6 0 3.378120 1.121824 1.045615 31 6 0 3.838163 2.404411 0.406698 32 6 0 2.524581 3.182745 0.221489 33 6 0 1.610518 2.601321 1.318235 34 1 0 1.689540 3.143945 2.268681 35 1 0 0.558721 2.564612 1.030396 36 1 0 2.641539 4.265959 0.298181 37 1 0 2.094337 2.957630 -0.760268 38 1 0 4.518815 2.900865 1.115363 39 1 0 4.413414 2.216226 -0.503669 40 8 0 4.084384 0.053271 1.187247 41 1 0 -0.627987 0.849195 1.900630 42 1 0 -0.457496 -0.883628 2.050689 43 1 0 -1.093843 -0.329439 -0.270790 44 1 0 0.308948 0.720569 -0.473117 45 1 0 0.532548 -1.024825 -0.271024 46 1 0 4.698047 0.107274 1.950355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531314 0.000000 3 C 2.581586 1.539702 0.000000 4 C 3.950353 2.567404 1.544906 0.000000 5 C 5.177940 3.958280 2.630059 1.553303 0.000000 6 C 6.279181 4.951355 3.879294 2.559364 1.543587 7 C 7.531714 6.311354 5.106499 3.946137 2.584438 8 H 8.315825 7.045345 5.967288 4.724098 3.522980 9 H 7.450780 6.387048 5.143295 4.249470 2.855766 10 H 8.032387 6.819700 5.503470 4.344112 2.884332 11 H 6.673230 5.231010 4.312089 2.807809 2.180323 12 H 5.995220 4.699991 3.863014 2.696687 2.134290 13 H 5.045539 4.060908 2.658065 2.163620 1.096300 14 N 5.985495 4.852142 3.432455 2.535941 1.480357 15 C 6.460728 5.569110 4.056805 3.580960 2.503608 16 C 7.711410 6.802076 5.351113 4.773444 3.767767 17 C 7.730401 6.646645 5.358618 4.527949 3.799487 18 C 6.958209 5.702196 4.467981 3.334032 2.590319 19 H 7.717961 6.392284 5.181637 3.882410 2.925243 20 H 6.606497 5.275274 4.262526 3.064763 2.839690 21 H 8.773184 7.640813 6.388320 5.447383 4.668313 22 H 7.426167 6.428224 5.258607 4.619589 4.227545 23 H 8.565751 7.625830 6.139106 5.456044 4.232740 24 H 7.933582 7.192040 5.767411 5.439746 4.580792 25 O 6.218949 5.568066 4.041560 3.962742 2.948859 26 H 4.355485 2.924093 2.204764 1.097137 2.206958 27 H 4.053732 2.607315 2.106220 1.097216 2.134458 28 H 2.791651 2.147562 1.095111 2.140255 2.716306 29 N 2.995183 2.489451 1.485282 2.534015 3.260590 30 C 3.804063 3.608527 2.470968 3.426983 3.635140 31 C 4.683760 4.686405 3.764535 4.647852 4.859168 32 C 4.233733 4.288994 3.790691 4.722261 5.352202 33 C 3.469877 3.075865 2.627602 3.398113 4.293528 34 H 4.348315 3.640018 3.039685 3.297753 4.076175 35 H 2.963394 2.683549 2.824485 3.679467 4.861146 36 H 5.196088 5.183487 4.707759 5.450777 6.032619 37 H 3.881697 4.318041 4.127005 5.294610 6.061132 38 H 5.613042 5.398106 4.298273 4.861790 4.814576 39 H 5.100658 5.367782 4.525957 5.544073 5.685305 40 O 4.303821 4.113302 2.843529 3.662180 3.469534 41 H 2.178691 1.098698 2.181849 2.808726 4.333333 42 H 2.156052 1.097265 2.124083 2.720612 4.051465 43 H 1.094522 2.168598 3.517598 4.729836 6.057408 44 H 1.096446 2.197672 2.914591 4.352701 5.522769 45 H 1.096335 2.182818 2.824173 4.245990 5.242471 46 H 5.130613 4.723868 3.292501 3.713409 3.121860 6 7 8 9 10 6 C 0.000000 7 C 1.530924 0.000000 8 H 2.169132 1.094680 0.000000 9 H 2.179791 1.096145 1.769064 0.000000 10 H 2.199237 1.096059 1.764500 1.769274 0.000000 11 H 1.098389 2.180742 2.493218 3.092254 2.586706 12 H 1.097986 2.150302 2.489917 2.491341 3.085083 13 H 2.142393 2.763539 3.762403 2.590705 3.148779 14 N 2.482801 3.023630 4.016803 3.408903 2.749177 15 C 3.546476 3.663533 4.715885 3.758364 3.188726 16 C 4.562198 4.486692 5.411859 4.749781 3.697757 17 C 4.436717 4.654165 5.448731 5.224274 3.898571 18 C 3.021575 3.505386 4.261969 4.221258 2.986849 19 H 2.782377 2.950812 3.513636 3.828954 2.326231 20 H 3.261221 4.104949 4.761356 4.892644 3.789613 21 H 5.046056 5.086992 5.732229 5.749254 4.208238 22 H 5.079903 5.526143 6.354382 6.071329 4.874160 23 H 4.735749 4.299094 5.126970 4.519683 3.362511 24 H 5.541249 5.498037 6.453358 5.653384 4.735264 25 O 4.090316 4.112463 5.196803 3.863345 3.815394 26 H 3.042085 4.450378 5.163803 4.953978 4.685975 27 H 2.524624 4.001039 4.583982 4.310009 4.624785 28 H 3.895372 4.922641 5.797549 4.731309 5.409788 29 N 4.742582 5.798315 6.773838 5.824127 5.944178 30 C 5.166652 5.931097 6.983470 5.779760 5.967094 31 C 6.397666 7.098784 8.170021 7.005885 6.959521 32 C 6.858531 7.804615 8.821312 7.863867 7.721046 33 C 5.711980 6.840755 7.785503 7.023211 6.866366 34 H 5.397921 6.511618 7.420937 6.844988 6.424854 35 H 6.169175 7.434269 8.311579 7.647593 7.568798 36 H 7.501255 8.417162 9.424220 8.559550 8.221789 37 H 7.563378 8.558612 9.567186 8.545781 8.568325 38 H 6.298570 6.852679 7.927898 6.822796 6.549106 39 H 7.213457 7.812441 8.896757 7.592974 7.684246 40 O 4.883396 5.407319 6.462775 5.040917 5.508364 41 H 5.270005 6.716963 7.411646 6.953039 7.149320 42 H 4.740659 6.116303 6.722062 6.183302 6.774435 43 H 7.033231 8.347096 9.057783 8.300357 8.906910 44 H 6.784371 7.998813 8.860388 7.931744 8.372422 45 H 6.319911 7.434199 8.226189 7.196542 7.987011 46 H 4.459483 4.769696 5.849059 4.398683 4.745842 11 12 13 14 15 11 H 0.000000 12 H 1.750032 0.000000 13 H 3.060396 2.455088 0.000000 14 N 2.788993 3.403003 2.066862 0.000000 15 C 4.019035 4.425100 2.545828 1.342863 0.000000 16 C 4.780882 5.570859 4.003445 2.339539 1.513070 17 C 4.297871 5.483662 4.416334 2.371322 2.393454 18 C 2.780569 4.050142 3.436861 1.481582 2.343637 19 H 2.406647 3.851492 3.756472 2.118876 2.947845 20 H 2.763330 4.144715 3.842621 2.128137 3.185428 21 H 4.768770 6.126007 5.325955 3.297655 3.329005 22 H 4.901329 6.055076 4.858499 2.876746 2.898314 23 H 4.991527 5.763159 4.387229 2.927133 2.124143 24 H 5.800302 6.504887 4.694608 3.196939 2.162962 25 O 4.797198 4.770797 2.493623 2.319029 1.255826 26 H 2.900275 3.353500 3.059782 2.687307 3.832677 27 H 2.723376 2.235015 2.645966 3.391494 4.498951 28 H 4.569967 3.753524 2.306051 3.674790 4.103029 29 N 5.138210 4.993112 3.252966 3.444468 3.690469 30 C 5.728237 5.504437 3.319140 3.574088 3.330142 31 C 6.846226 6.858057 4.665073 4.430441 3.954787 32 C 7.123476 7.260022 5.391683 5.020203 4.885986 33 C 5.871361 6.052528 4.534756 4.180428 4.450847 34 H 5.392541 5.884000 4.543159 3.718754 4.106658 35 H 6.255437 6.365337 5.149145 4.971673 5.409360 36 H 7.658495 7.999116 6.183342 5.492052 5.314633 37 H 7.877427 7.840672 6.003666 5.916091 5.801812 38 H 6.693236 6.916113 4.708265 4.066272 3.397424 39 H 7.755018 7.624132 5.326240 5.308059 4.672370 40 O 5.649781 5.156295 2.793818 3.580383 3.160753 41 H 5.328969 5.115084 4.675253 5.058859 5.882839 42 H 5.024702 4.263112 4.145682 5.190745 6.029384 43 H 7.350835 6.649857 5.987042 6.930783 7.490789 44 H 7.155096 6.655383 5.404552 6.084072 6.411610 45 H 6.874795 5.965539 4.886327 6.134168 6.484702 46 H 5.248266 4.884996 2.430324 2.999821 2.356058 16 17 18 19 20 16 C 0.000000 17 C 1.537554 0.000000 18 C 2.413882 1.538660 0.000000 19 H 2.939378 2.195651 1.096134 0.000000 20 H 3.343413 2.215389 1.094537 1.771085 0.000000 21 H 2.215786 1.092416 2.196050 2.419333 2.783448 22 H 2.172905 1.096164 2.172116 3.051915 2.402738 23 H 1.099000 2.206463 2.934374 3.074312 3.982225 24 H 1.093168 2.231493 3.358462 3.991377 4.156210 25 O 2.445736 3.591356 3.560030 4.111110 4.329158 26 H 4.749666 4.171077 3.008657 3.652161 2.413549 27 H 5.709697 5.421708 4.081149 4.413469 3.746260 28 H 5.537952 5.810089 4.932508 5.542626 4.930790 29 N 4.797296 4.906883 4.434207 5.352550 4.308731 30 C 4.427752 4.928613 4.734459 5.639323 4.889668 31 C 4.623387 5.114636 5.330004 6.335365 5.468387 32 C 5.471015 5.557324 5.676993 6.744989 5.517182 33 C 5.202833 5.018739 4.772630 5.800516 4.424680 34 H 4.636391 4.193036 4.005112 5.056844 3.560301 35 H 6.204181 5.892444 5.495344 6.474996 4.983049 36 H 5.615058 5.570943 5.914350 7.008317 5.715457 37 H 6.492874 6.627924 6.662979 7.712456 6.466582 38 H 3.770443 4.330186 4.810469 5.810494 5.072781 39 H 5.327750 6.007904 6.292499 7.260790 6.508374 40 O 4.447474 5.236536 4.956938 5.693449 5.319343 41 H 6.953642 6.568128 5.648649 6.376174 5.035570 42 H 7.325703 7.153046 6.031048 6.564046 5.605194 43 H 8.725142 8.650232 7.819929 8.550188 7.371841 44 H 7.546922 7.587552 7.016693 7.883835 6.676085 45 H 7.832620 8.046039 7.273068 7.978290 7.067572 46 H 3.650567 4.597611 4.391145 5.050160 4.927882 21 22 23 24 25 21 H 0.000000 22 H 1.766866 0.000000 23 H 2.462970 3.066883 0.000000 24 H 2.819535 2.433877 1.760356 0.000000 25 O 4.509729 3.974440 2.866543 2.695266 0.000000 26 H 5.023158 4.111026 5.517390 5.405565 4.465420 27 H 6.261049 5.587572 6.290978 6.447263 4.833054 28 H 6.847580 5.847544 6.206965 5.945789 3.798498 29 N 5.984003 4.593344 5.724531 4.954938 3.612793 30 C 6.016104 4.684867 5.296877 4.389620 2.882635 31 C 6.140333 4.626792 5.574986 4.249351 3.594623 32 C 6.547637 4.852973 6.520537 5.178836 4.806969 33 C 6.025320 4.402033 6.248662 5.220894 4.607091 34 H 5.134740 3.496844 5.701599 4.726696 4.553197 35 H 6.862121 5.261675 7.239736 6.279864 5.576131 36 H 6.462047 4.714712 6.688715 5.205509 5.381531 37 H 7.630790 5.941813 7.519560 6.191823 5.580901 38 H 5.297405 3.838607 4.726856 3.256632 3.190037 39 H 7.009269 5.563892 6.189563 4.830539 4.071973 40 O 6.295706 5.246394 5.107080 4.492023 2.317411 41 H 7.505292 6.233134 7.838235 7.343492 6.077610 42 H 8.101997 7.063857 8.052368 7.833644 6.040390 43 H 9.668062 8.315908 9.586249 8.968532 7.293578 44 H 8.640774 7.157470 8.471545 7.627878 6.153402 45 H 9.110402 7.845389 8.607516 8.046059 6.053185 46 H 5.611696 4.761758 4.208043 3.757519 1.363782 26 27 28 29 30 26 H 0.000000 27 H 1.747669 0.000000 28 H 3.070311 2.492406 0.000000 29 N 2.807316 3.413771 2.051143 0.000000 30 C 3.844128 4.340082 2.503236 1.317206 0.000000 31 C 4.803033 5.633611 3.968658 2.331541 1.504953 32 C 4.620556 5.647375 4.324914 2.366522 2.378047 33 C 3.181291 4.272533 3.442448 1.482892 2.321131 34 H 2.788658 4.235904 3.952006 2.105872 2.904508 35 H 3.395392 4.344538 3.723909 2.130068 3.167156 36 H 5.172259 6.411178 5.324913 3.302229 3.314634 37 H 5.280913 6.105664 4.569360 2.851942 2.877411 38 H 4.918986 5.921677 4.537817 2.922570 2.114482 39 H 5.806491 6.478086 4.534087 3.184754 2.160978 40 O 4.352178 4.445219 2.371117 2.288411 1.288671 41 H 2.736958 2.886923 3.066150 2.832455 4.105396 42 H 3.210557 2.303569 2.437375 3.402931 4.443418 43 H 5.044039 4.656503 3.764291 4.018591 4.882370 44 H 4.619674 4.691027 3.238863 2.755789 3.447807 45 H 4.874055 4.309395 2.589922 3.301223 3.799858 46 H 4.376351 4.540513 2.868436 2.819499 1.894748 31 32 33 34 35 31 C 0.000000 32 C 1.538051 0.000000 33 C 2.414969 1.541563 0.000000 34 H 2.937767 2.211288 1.097285 0.000000 35 H 3.342066 2.213826 1.091089 1.774184 0.000000 36 H 2.215637 1.092207 2.207835 2.459287 2.787266 37 H 2.169975 1.095278 2.163610 3.061553 2.391454 38 H 1.100891 2.203505 2.930713 3.064968 3.975252 39 H 1.093204 2.242254 3.365094 3.995757 4.163338 40 O 2.489527 3.627572 3.553833 4.056728 4.331481 41 H 4.959539 4.266574 2.901729 3.282114 2.260141 42 H 5.653901 5.364153 4.118014 4.569313 3.736850 43 H 5.679578 5.066632 4.292775 5.124503 3.577651 44 H 4.008087 3.384349 2.905212 3.911042 2.392370 45 H 4.811035 4.681282 4.103254 5.016709 3.818172 46 H 2.898123 4.143844 4.019040 4.286468 4.900903 36 37 38 39 40 36 H 0.000000 37 H 1.769596 0.000000 38 H 2.460780 3.065829 0.000000 39 H 2.825582 2.448191 1.760996 0.000000 40 O 4.540814 4.023482 2.881439 2.765110 0.000000 41 H 4.993188 4.351657 5.596031 5.750230 4.832065 42 H 6.260475 5.400795 6.321463 6.313446 4.717201 43 H 5.949327 4.605312 6.622553 6.071615 5.393178 44 H 4.313430 2.876545 4.999994 4.368588 4.178040 45 H 5.724005 4.305634 5.763977 5.061586 3.988030 46 H 4.924791 4.717129 2.921213 3.248219 0.980730 41 42 43 44 45 41 H 0.000000 42 H 1.747644 0.000000 43 H 2.514213 2.470086 0.000000 44 H 2.555205 3.087148 1.763880 0.000000 45 H 3.094330 2.527939 1.768815 1.771225 0.000000 46 H 5.377690 5.250864 6.218535 5.051092 4.854642 46 46 H 0.000000 Stoichiometry C15H27N2O2(1+) Framework group C1[X(C15H27N2O2)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.960964 1.857548 0.117488 2 6 0 -2.619230 2.146779 -0.561495 3 6 0 -1.438464 1.324300 -0.013771 4 6 0 -0.089998 1.716330 -0.657732 5 6 0 1.187840 1.309091 0.125871 6 6 0 2.295558 2.375936 -0.006282 7 6 0 3.529273 2.117876 0.862673 8 1 0 4.264688 2.916979 0.725109 9 1 0 3.263369 2.088993 1.925685 10 1 0 4.026364 1.171863 0.619148 11 1 0 2.575875 2.500084 -1.061017 12 1 0 1.847440 3.331795 0.295541 13 1 0 0.930275 1.237061 1.189048 14 7 0 1.709082 -0.024122 -0.251366 15 6 0 1.773343 -1.084130 0.570543 16 6 0 2.609529 -2.175106 -0.061869 17 6 0 2.660294 -1.769711 -1.544148 18 6 0 2.471672 -0.243222 -1.502581 19 1 0 3.431139 0.283877 -1.446896 20 1 0 1.920353 0.151770 -2.361673 21 1 0 3.587535 -2.054755 -2.046492 22 1 0 1.830286 -2.233791 -2.089393 23 1 0 3.599846 -2.157192 0.414316 24 1 0 2.182443 -3.162417 0.132631 25 8 0 1.227172 -1.186208 1.696766 26 1 0 -0.032705 1.411189 -1.710024 27 1 0 -0.100882 2.813432 -0.669152 28 1 0 -1.353806 1.526824 1.059116 29 7 0 -1.729968 -0.130104 -0.089918 30 6 0 -1.537288 -0.965240 0.910308 31 6 0 -1.969868 -2.360123 0.546907 32 6 0 -2.822423 -2.134711 -0.713228 33 6 0 -2.261220 -0.819983 -1.290255 34 1 0 -1.433883 -0.983312 -1.992303 35 1 0 -3.016246 -0.207885 -1.785982 36 1 0 -2.780348 -2.961655 -1.425485 37 1 0 -3.870014 -1.984087 -0.431271 38 1 0 -1.060526 -2.943143 0.334432 39 1 0 -2.473754 -2.854934 1.381386 40 8 0 -0.993442 -0.609325 2.023066 41 1 0 -2.699101 2.025795 -1.650587 42 1 0 -2.356064 3.200092 -0.402544 43 1 0 -4.731215 2.536784 -0.261102 44 1 0 -4.311190 0.834821 -0.065715 45 1 0 -3.896202 1.999379 1.202679 46 1 0 -0.035644 -0.817527 2.056309 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5162184 0.3054354 0.2432952 Standard basis: 6-31G(d) (6D, 7F) There are 339 symmetry adapted cartesian basis functions of A symmetry. There are 339 symmetry adapted basis functions of A symmetry. 339 basis functions, 640 primitive gaussians, 339 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1656.5498710181 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 339 RedAO= T EigKep= 2.32D-03 NBF= 339 NBsUse= 339 1.00D-06 EigRej= -1.00D+00 NBFU= 339 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134864/Gau-1891055.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999983 -0.003634 -0.004107 -0.001864 Ang= -0.66 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -847.630679014 A.U. after 13 cycles NFock= 13 Conv=0.51D-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 -0.000218644 -0.000079300 -0.000633631 2 6 -0.001274348 -0.000183314 0.001427339 3 6 0.001169509 -0.001408728 0.001530002 4 6 -0.000616423 -0.002920872 0.001792429 5 6 0.002098105 0.000651971 -0.000738088 6 6 -0.001817992 -0.002197575 -0.000433499 7 6 0.000455737 0.000088308 0.000364471 8 1 0.000017840 -0.000026755 -0.000411997 9 1 0.000051366 0.000322905 0.000118296 10 1 -0.000283256 -0.000091484 -0.000029832 11 1 0.000617948 0.000126885 -0.000162493 12 1 0.000204058 0.000627600 0.000467601 13 1 0.001041951 0.001771770 0.000617218 14 7 -0.007040049 0.001130011 0.002610065 15 6 0.007629463 -0.004947693 -0.010484870 16 6 0.001008011 0.000709772 0.001589546 17 6 -0.000045937 0.000952937 -0.000353644 18 6 -0.000419077 -0.002196726 0.000102266 19 1 -0.000276259 0.000354460 -0.000060336 20 1 0.000542447 0.000117098 -0.000154643 21 1 0.000028785 -0.000394985 -0.000389736 22 1 0.000355637 -0.000115640 0.000425288 23 1 -0.000589926 0.000482211 0.000048160 24 1 -0.000385077 -0.000338704 0.000132565 25 8 0.010623132 0.008833537 0.024445984 26 1 0.001007776 0.000702820 -0.001150659 27 1 -0.000573823 0.001829272 0.000217875 28 1 -0.000260369 0.000877209 -0.001167483 29 7 0.000864663 -0.002444705 -0.002655294 30 6 -0.003697980 0.007621970 0.002192293 31 6 0.001924656 0.000762747 0.001738471 32 6 -0.000741215 -0.000561708 -0.000955886 33 6 -0.001200302 0.001292155 -0.000872531 34 1 0.000041485 -0.000411444 -0.000299649 35 1 0.000773327 -0.000414857 0.000227774 36 1 -0.000124907 -0.000735048 0.000806811 37 1 0.000665466 0.000726744 0.000121489 38 1 0.000574495 -0.000489504 -0.000876812 39 1 -0.001011606 -0.000481034 -0.000266483 40 8 -0.040565559 -0.011735885 -0.055773290 41 1 0.000540254 -0.000162926 -0.000137816 42 1 0.000302741 0.000534241 -0.000397724 43 1 0.000421038 0.000017685 0.000127977 44 1 -0.000107919 -0.000461860 -0.000166876 45 1 -0.000196144 0.000262299 0.000093200 46 1 0.028486923 0.002004143 0.037376154 ------------------------------------------------------------------- Cartesian Forces: Max 0.055773290 RMS 0.007764120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.067181692 RMS 0.004380720 Search for a local minimum. Step number 7 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 7 6 DE= 2.07D-03 DEPred=-5.94D-03 R=-3.48D-01 Trust test=-3.48D-01 RLast= 4.91D-01 DXMaxT set to 7.14D-01 ITU= -1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00286 0.00300 0.00352 Eigenvalues --- 0.00405 0.00448 0.00458 0.00809 0.00901 Eigenvalues --- 0.00933 0.01347 0.01421 0.01476 0.01685 Eigenvalues --- 0.02544 0.02990 0.03201 0.03217 0.03227 Eigenvalues --- 0.03276 0.03335 0.03549 0.03571 0.04152 Eigenvalues --- 0.04474 0.04659 0.04732 0.04737 0.04857 Eigenvalues --- 0.04863 0.05037 0.05217 0.05242 0.05290 Eigenvalues --- 0.05306 0.05423 0.05522 0.05530 0.05611 Eigenvalues --- 0.05646 0.05962 0.06002 0.06223 0.06312 Eigenvalues --- 0.06741 0.06773 0.06994 0.07216 0.07982 Eigenvalues --- 0.08265 0.08384 0.08435 0.08472 0.08518 Eigenvalues --- 0.08583 0.08617 0.09029 0.09426 0.09494 Eigenvalues --- 0.10885 0.10965 0.12419 0.12441 0.13156 Eigenvalues --- 0.14747 0.15871 0.15975 0.16000 0.16000 Eigenvalues --- 0.16000 0.16012 0.16037 0.16665 0.17974 Eigenvalues --- 0.18991 0.21377 0.21623 0.21878 0.21915 Eigenvalues --- 0.22395 0.23029 0.23534 0.23685 0.24128 Eigenvalues --- 0.27231 0.27541 0.27625 0.27818 0.27870 Eigenvalues --- 0.27889 0.28029 0.28213 0.28854 0.28944 Eigenvalues --- 0.29753 0.29815 0.31868 0.31876 0.31915 Eigenvalues --- 0.31932 0.31973 0.31981 0.31992 0.32008 Eigenvalues --- 0.32016 0.32035 0.32043 0.32052 0.32057 Eigenvalues --- 0.32060 0.32087 0.32105 0.32129 0.32147 Eigenvalues --- 0.32153 0.32166 0.32174 0.32204 0.32267 Eigenvalues --- 0.32296 0.32475 0.34692 0.35526 0.35700 Eigenvalues --- 0.36118 0.36522 0.37136 0.43949 0.45197 Eigenvalues --- 0.81033 0.96332 RFO step: Lambda=-8.54681743D-03 EMin= 2.29791849D-03 Quartic linear search produced a step of -0.53552. Iteration 1 RMS(Cart)= 0.06197709 RMS(Int)= 0.00095370 Iteration 2 RMS(Cart)= 0.00176819 RMS(Int)= 0.00018564 Iteration 3 RMS(Cart)= 0.00000157 RMS(Int)= 0.00018564 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018564 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89376 0.00061 -0.00071 0.00239 0.00167 2.89544 R2 2.06835 -0.00044 0.00521 -0.00753 -0.00232 2.06602 R3 2.07198 -0.00033 0.00477 -0.00708 -0.00231 2.06967 R4 2.07177 -0.00034 0.00443 -0.00645 -0.00202 2.06975 R5 2.90961 0.00038 -0.00090 0.00392 0.00302 2.91263 R6 2.07624 -0.00047 0.00396 -0.00626 -0.00230 2.07394 R7 2.07353 -0.00072 0.00473 -0.00742 -0.00269 2.07084 R8 2.91945 0.00216 0.00138 -0.00315 -0.00140 2.91805 R9 2.06946 -0.00054 0.00387 -0.00590 -0.00203 2.06743 R10 2.80678 0.00005 -0.00447 0.00582 0.00136 2.80813 R11 2.93532 0.00254 0.00313 -0.00767 -0.00421 2.93111 R12 2.07329 -0.00017 0.00377 -0.00543 -0.00166 2.07163 R13 2.07344 -0.00086 0.00319 -0.00556 -0.00236 2.07107 R14 2.91696 0.00060 -0.00251 0.00730 0.00479 2.92175 R15 2.07171 -0.00092 0.00407 -0.00683 -0.00277 2.06894 R16 2.79747 -0.00012 -0.00181 -0.00057 -0.00214 2.79533 R17 2.89303 0.00012 0.00079 -0.00067 0.00012 2.89315 R18 2.07565 -0.00036 0.00432 -0.00664 -0.00232 2.07333 R19 2.07489 -0.00071 0.00395 -0.00636 -0.00241 2.07248 R20 2.06865 -0.00034 0.00523 -0.00731 -0.00208 2.06656 R21 2.07141 -0.00025 0.00403 -0.00595 -0.00192 2.06949 R22 2.07125 -0.00025 0.00531 -0.00777 -0.00246 2.06879 R23 2.53764 0.00624 -0.00107 0.00901 0.00801 2.54565 R24 2.79978 -0.00108 -0.00455 0.00392 -0.00058 2.79921 R25 2.85929 0.00116 0.00015 0.00295 0.00306 2.86235 R26 2.37317 -0.00831 -0.00213 -0.00254 -0.00489 2.36828 R27 2.90556 -0.00004 -0.00167 0.00237 0.00062 2.90618 R28 2.07681 -0.00056 0.00376 -0.00574 -0.00197 2.07484 R29 2.06579 -0.00047 0.00619 -0.00842 -0.00223 2.06356 R30 2.90765 0.00102 0.00205 -0.00050 0.00160 2.90925 R31 2.06437 -0.00050 0.00572 -0.00780 -0.00209 2.06228 R32 2.07145 -0.00047 0.00466 -0.00702 -0.00236 2.06910 R33 2.07139 -0.00025 0.00397 -0.00589 -0.00192 2.06947 R34 2.06838 -0.00047 0.00456 -0.00656 -0.00200 2.06638 R35 2.57717 0.02047 0.00813 0.00518 0.01289 2.59006 R36 2.48916 -0.00385 0.00608 -0.00718 -0.00119 2.48797 R37 2.80226 0.00051 -0.00564 0.00679 0.00117 2.80344 R38 2.84395 -0.00061 0.00094 0.00030 0.00121 2.84516 R39 2.43524 0.00323 -0.01188 0.01612 0.00414 2.43937 R40 2.90650 0.00055 -0.00122 0.00400 0.00283 2.90932 R41 2.08038 -0.00043 0.00286 -0.00412 -0.00125 2.07913 R42 2.06586 -0.00023 0.00594 -0.00720 -0.00126 2.06459 R43 2.91313 -0.00001 0.00169 -0.00246 -0.00081 2.91233 R44 2.06397 -0.00069 0.00567 -0.00827 -0.00259 2.06138 R45 2.06977 -0.00052 0.00495 -0.00711 -0.00216 2.06761 R46 2.07357 -0.00046 0.00328 -0.00526 -0.00198 2.07159 R47 2.06186 -0.00079 0.00594 -0.00890 -0.00295 2.05891 R48 1.85331 0.06718 0.15438 0.05358 0.20754 2.06085 A1 1.92413 -0.00008 -0.00135 0.00157 0.00022 1.92435 A2 1.96272 0.00056 -0.00281 0.00659 0.00378 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0.00095 0.00524 0.00567 1.82854 A22 1.94763 -0.00290 0.00777 -0.02510 -0.01769 1.92993 A23 1.84997 -0.00129 -0.00372 0.01960 0.01565 1.86562 A24 1.84277 0.00107 -0.00043 0.00013 -0.00007 1.84270 A25 1.94547 -0.00269 0.00875 -0.01966 -0.01086 1.93461 A26 1.88934 0.00144 -0.00723 0.02449 0.01735 1.90668 A27 1.97929 0.00204 0.00562 -0.02085 -0.01541 1.96388 A28 1.87238 0.00033 0.00143 -0.00066 0.00073 1.87311 A29 1.92618 -0.00017 -0.00590 0.01494 0.00897 1.93515 A30 1.84490 -0.00086 -0.00369 0.00454 0.00100 1.84590 A31 1.99677 -0.00051 0.00010 -0.00062 -0.00051 1.99626 A32 1.92141 0.00015 -0.00101 0.00126 0.00025 1.92166 A33 1.86008 0.00028 -0.00286 0.00751 0.00465 1.86473 A34 1.93739 -0.00007 -0.00093 -0.00068 -0.00161 1.93578 A35 1.89612 0.00025 0.00385 -0.00648 -0.00263 1.89349 A36 1.84390 -0.00004 0.00094 -0.00085 0.00009 1.84399 A37 1.92517 -0.00002 -0.00029 0.00035 0.00006 1.92524 A38 1.93842 0.00015 0.00149 -0.00184 -0.00035 1.93807 A39 1.96585 -0.00021 -0.00271 0.00391 0.00120 1.96705 A40 1.87976 -0.00003 0.00004 -0.00043 -0.00039 1.87937 A41 1.87282 0.00013 0.00027 0.00037 0.00064 1.87346 A42 1.87836 -0.00001 0.00130 -0.00252 -0.00122 1.87714 A43 2.17947 0.00057 0.00122 -0.00760 -0.00609 2.17338 A44 2.12895 -0.00043 0.00359 -0.00190 0.00157 2.13053 A45 1.95576 -0.00023 -0.00430 0.00845 0.00401 1.95977 A46 1.91748 -0.00138 0.00558 -0.01101 -0.00530 1.91219 A47 2.20464 -0.00043 0.00274 -0.00579 -0.00324 2.20139 A48 2.16105 0.00182 -0.00838 0.01677 0.00856 2.16961 A49 1.80398 0.00049 -0.00438 0.00707 0.00266 1.80664 A50 1.88088 0.00016 -0.00167 0.00546 0.00379 1.88467 A51 1.94007 -0.00038 0.00383 -0.00738 -0.00352 1.93655 A52 1.96456 -0.00079 0.00134 -0.00806 -0.00675 1.95780 A53 2.00706 0.00026 0.00029 0.00199 0.00233 2.00940 A54 1.86469 0.00023 0.00048 0.00103 0.00151 1.86620 A55 1.80440 0.00067 0.00041 0.00150 0.00194 1.80634 A56 1.98509 -0.00048 -0.00164 -0.00109 -0.00274 1.98235 A57 1.92080 -0.00002 0.00007 0.00035 0.00041 1.92121 A58 1.95556 -0.00026 0.00151 -0.00385 -0.00233 1.95323 A59 1.91839 0.00000 -0.00037 0.00299 0.00258 1.92096 A60 1.87916 0.00009 0.00002 0.00030 0.00034 1.87950 A61 1.80557 0.00036 0.00130 -0.00265 -0.00132 1.80426 A62 1.91402 0.00023 -0.00295 0.00871 0.00574 1.91976 A63 1.92860 -0.00023 0.00006 -0.00225 -0.00221 1.92640 A64 1.95103 -0.00003 0.00000 0.00186 0.00194 1.95297 A65 1.98075 -0.00037 0.00200 -0.00680 -0.00492 1.97582 A66 1.88308 0.00006 -0.00055 0.00152 0.00098 1.88406 A67 2.23593 -0.00659 0.02841 -0.06201 -0.03477 2.20117 A68 2.15700 -0.00112 0.00016 -0.00137 -0.00183 2.15517 A69 2.17410 0.00157 -0.00118 0.00221 0.00127 2.17536 A70 1.95207 -0.00045 0.00091 -0.00112 -0.00025 1.95182 A71 1.94147 0.00208 -0.00096 0.00502 0.00397 1.94544 A72 2.14399 -0.00367 0.00118 -0.00387 -0.00346 2.14053 A73 2.19666 0.00160 -0.00021 0.00033 0.00045 2.19712 A74 1.79397 -0.00136 -0.00638 0.01192 0.00523 1.79920 A75 1.87553 0.00022 0.00239 -0.00299 -0.00054 1.87499 A76 1.94732 0.00056 0.00173 -0.00564 -0.00383 1.94349 A77 1.95773 0.00128 -0.00357 0.01450 0.01110 1.96883 A78 2.02222 -0.00040 0.00415 -0.01581 -0.01168 2.01054 A79 1.86330 -0.00023 0.00148 -0.00115 0.00032 1.86362 A80 1.80274 -0.00004 0.00178 0.00395 0.00553 1.80827 A81 1.98447 0.00005 -0.00129 0.00089 -0.00031 1.98416 A82 1.91709 -0.00009 -0.00013 -0.00254 -0.00266 1.91443 A83 1.96882 -0.00019 0.00002 -0.00459 -0.00450 1.96432 A84 1.90421 0.00028 -0.00125 0.00437 0.00318 1.90739 A85 1.88477 0.00001 0.00082 -0.00173 -0.00094 1.88383 A86 1.79692 -0.00019 -0.00303 0.00850 0.00535 1.80227 A87 1.89339 -0.00008 0.00738 -0.01802 -0.01063 1.88275 A88 1.93338 -0.00015 -0.00249 0.00590 0.00342 1.93680 A89 1.96820 -0.00045 0.00198 -0.00882 -0.00693 1.96127 A90 1.97860 0.00079 -0.00162 0.00776 0.00627 1.98487 A91 1.89080 0.00003 -0.00184 0.00367 0.00182 1.89262 A92 1.96361 -0.00501 -0.01474 0.00122 -0.01357 1.95004 A93 2.83303 0.00193 -0.06904 0.08008 0.01063 2.84366 D1 3.05598 -0.00005 0.00419 -0.01042 -0.00623 3.04975 D2 -1.03399 -0.00011 -0.00077 -0.00108 -0.00185 -1.03584 D3 0.98513 -0.00006 0.00250 -0.00710 -0.00460 0.98053 D4 -1.13959 0.00006 0.00319 -0.00781 -0.00463 -1.14421 D5 1.05362 -0.00000 -0.00178 0.00153 -0.00025 1.05338 D6 3.07274 0.00005 0.00150 -0.00449 -0.00299 3.06975 D7 0.97212 0.00009 0.00303 -0.00708 -0.00405 0.96807 D8 -3.11786 0.00003 -0.00194 0.00226 0.00033 -3.11753 D9 -1.09874 0.00007 0.00134 -0.00376 -0.00242 -1.10116 D10 -3.07251 0.00015 -0.00613 0.02006 0.01390 -3.05861 D11 -1.01157 0.00052 -0.00864 0.03617 0.02757 -0.98400 D12 0.97104 0.00019 -0.00951 0.04167 0.03214 1.00318 D13 1.01441 -0.00005 -0.00144 0.01029 0.00882 1.02323 D14 3.07535 0.00032 -0.00395 0.02641 0.02249 3.09784 D15 -1.22523 -0.00002 -0.00482 0.03190 0.02707 -1.19816 D16 -0.97228 -0.00004 -0.00275 0.01152 0.00875 -0.96353 D17 1.08866 0.00033 -0.00526 0.02764 0.02241 1.11107 D18 3.07126 -0.00001 -0.00613 0.03313 0.02699 3.09825 D19 2.80037 0.00006 0.01090 -0.01814 -0.00712 2.79325 D20 -1.21613 0.00052 0.01766 -0.05230 -0.03459 -1.25072 D21 0.76982 -0.00096 0.01981 -0.05907 -0.03936 0.73046 D22 0.73018 0.00026 0.01138 -0.02362 -0.01205 0.71814 D23 2.99687 0.00072 0.01813 -0.05778 -0.03952 2.95735 D24 -1.30037 -0.00076 0.02029 -0.06455 -0.04429 -1.34466 D25 -1.26829 -0.00038 0.01464 -0.03511 -0.02018 -1.28847 D26 0.99840 0.00007 0.02140 -0.06928 -0.04765 0.95075 D27 2.98434 -0.00140 0.02355 -0.07605 -0.05242 2.93192 D28 -2.31028 -0.00061 0.05923 -0.13174 -0.07245 -2.38273 D29 0.83785 0.00010 0.04247 -0.07417 -0.03154 0.80630 D30 1.74087 0.00088 0.05180 -0.10180 -0.04983 1.69104 D31 -1.39419 0.00159 0.03504 -0.04422 -0.00893 -1.40312 D32 -0.28684 -0.00062 0.05775 -0.12533 -0.06749 -0.35433 D33 2.86128 0.00008 0.04099 -0.06776 -0.02658 2.83470 D34 -2.51394 0.00061 -0.02299 0.08229 0.05931 -2.45464 D35 -0.45864 0.00034 -0.02072 0.08521 0.06451 -0.39413 D36 1.58263 0.00142 -0.02675 0.09453 0.06780 1.65043 D37 1.49905 0.00021 -0.02823 0.11468 0.08643 1.58548 D38 -2.72884 -0.00006 -0.02596 0.11761 0.09164 -2.63720 D39 -0.68756 0.00102 -0.03199 0.12693 0.09492 -0.59264 D40 -0.49857 0.00111 -0.02944 0.11588 0.08663 -0.41195 D41 1.55673 0.00084 -0.02717 0.11880 0.09183 1.64856 D42 -2.68518 0.00191 -0.03320 0.12812 0.09512 -2.59006 D43 3.03076 0.00016 0.00906 -0.02683 -0.01767 3.01309 D44 -1.05668 -0.00021 0.00707 -0.02718 -0.02003 -1.07670 D45 0.93493 -0.00003 0.00616 -0.02356 -0.01731 0.91762 D46 0.96527 -0.00026 0.01201 -0.04503 -0.03300 0.93227 D47 -3.12217 -0.00063 0.01001 -0.04539 -0.03535 3.12566 D48 -1.13057 -0.00046 0.00911 -0.04176 -0.03263 -1.16320 D49 -1.03658 0.00066 0.01859 -0.05770 -0.03923 -1.07581 D50 1.15917 0.00029 0.01659 -0.05806 -0.04158 1.11758 D51 -3.13241 0.00046 0.01569 -0.05444 -0.03887 3.11191 D52 -2.02150 -0.00296 0.00404 -0.04528 -0.04124 -2.06274 D53 1.34509 -0.00239 0.00151 -0.04021 -0.03881 1.30628 D54 2.06477 -0.00079 -0.00726 -0.01494 -0.02215 2.04263 D55 -0.85182 -0.00023 -0.00979 -0.00987 -0.01972 -0.87154 D56 0.04563 -0.00063 -0.00410 -0.02398 -0.02800 0.01763 D57 -2.87097 -0.00006 -0.00663 -0.01890 -0.02557 -2.89654 D58 -3.13145 -0.00005 -0.00855 0.03088 0.02234 -3.10911 D59 -1.04865 -0.00001 -0.00774 0.02940 0.02166 -1.02698 D60 1.05975 -0.00006 -0.00689 0.02756 0.02068 1.08043 D61 0.96436 0.00022 -0.00650 0.03023 0.02373 0.98810 D62 3.04717 0.00026 -0.00569 0.02875 0.02306 3.07023 D63 -1.12762 0.00021 -0.00484 0.02691 0.02207 -1.10554 D64 -1.05583 0.00015 -0.00939 0.03546 0.02607 -1.02976 D65 1.02698 0.00020 -0.00858 0.03397 0.02539 1.05237 D66 3.13538 0.00014 -0.00773 0.03214 0.02441 -3.12340 D67 -2.94138 -0.00000 -0.00624 0.00784 0.00136 -2.94001 D68 0.20585 -0.00037 -0.01794 0.01309 -0.00485 0.20099 D69 -0.00542 -0.00055 -0.00312 0.00226 -0.00099 -0.00640 D70 -3.14138 -0.00092 -0.01482 0.00751 -0.00720 3.13460 D71 -3.03548 -0.00003 0.00656 -0.01186 -0.00505 -3.04053 D72 1.16400 -0.00030 0.00726 -0.01672 -0.00934 1.15466 D73 -0.90967 -0.00038 0.00973 -0.02264 -0.01277 -0.92244 D74 0.30491 0.00037 0.00383 -0.00564 -0.00172 0.30319 D75 -1.77880 0.00010 0.00452 -0.01050 -0.00600 -1.78480 D76 2.43072 0.00002 0.00699 -0.01641 -0.00943 2.42128 D77 -0.29652 0.00037 0.00107 0.00169 0.00287 -0.29364 D78 1.78658 -0.00021 -0.00032 -0.00151 -0.00180 1.78478 D79 -2.45884 -0.00004 0.00139 -0.00110 0.00032 -2.45851 D80 2.83961 0.00072 0.01230 -0.00348 0.00891 2.84852 D81 -1.36047 0.00014 0.01091 -0.00668 0.00424 -1.35624 D82 0.67729 0.00031 0.01262 -0.00628 0.00636 0.68365 D83 0.75469 -0.00182 0.02437 -0.06059 -0.03705 0.71765 D84 -2.38052 -0.00223 0.01127 -0.05455 -0.04409 -2.42461 D85 0.46062 0.00019 0.00032 -0.00292 -0.00267 0.45795 D86 2.58544 0.00005 0.00154 -0.00724 -0.00574 2.57970 D87 -1.58772 -0.00017 0.00050 -0.00734 -0.00688 -1.59461 D88 -1.56387 0.00008 0.00419 -0.00968 -0.00551 -1.56938 D89 0.56095 -0.00006 0.00541 -0.01400 -0.00858 0.55237 D90 2.67097 -0.00028 0.00437 -0.01410 -0.00973 2.66125 D91 2.57832 0.00020 0.00220 -0.00605 -0.00387 2.57446 D92 -1.58004 0.00007 0.00342 -0.01037 -0.00694 -1.58698 D93 0.52998 -0.00015 0.00238 -0.01047 -0.00808 0.52190 D94 -0.46426 -0.00051 -0.00408 0.00742 0.00333 -0.46093 D95 1.59382 -0.00004 -0.00681 0.01706 0.01028 1.60410 D96 -2.55471 -0.00027 -0.00604 0.01540 0.00938 -2.54533 D97 -2.60879 -0.00022 -0.00318 0.00989 0.00667 -2.60212 D98 -0.55071 0.00024 -0.00592 0.01952 0.01362 -0.53709 D99 1.58394 0.00002 -0.00515 0.01787 0.01272 1.59666 D100 1.58578 -0.00017 -0.00394 0.00999 0.00602 1.59180 D101 -2.63932 0.00029 -0.00667 0.01963 0.01297 -2.62635 D102 -0.50467 0.00007 -0.00591 0.01797 0.01207 -0.49259 D103 0.48918 -0.00077 -0.02865 0.10994 0.08037 0.56955 D104 3.10648 0.00155 0.00206 0.00861 0.01085 3.11733 D105 -0.08195 0.00166 0.00229 0.04114 0.04362 -0.03834 D106 -0.04091 0.00093 0.01695 -0.04245 -0.02539 -0.06630 D107 3.05384 0.00105 0.01719 -0.00993 0.00737 3.06121 D108 -2.81536 -0.00130 0.00962 -0.04964 -0.04028 -2.85565 D109 1.37846 -0.00065 0.00554 -0.03568 -0.03025 1.34821 D110 -0.69475 -0.00055 0.00473 -0.03253 -0.02792 -0.72268 D111 0.33209 -0.00066 -0.00543 0.00204 -0.00353 0.32857 D112 -1.75727 -0.00002 -0.00951 0.01600 0.00651 -1.75076 D113 2.45270 0.00009 -0.01032 0.01915 0.00883 2.46153 D114 -0.26882 -0.00068 -0.02114 0.06481 0.04351 -0.22531 D115 1.79924 0.00021 -0.02722 0.08569 0.05842 1.85765 D116 -2.44705 0.00037 -0.02302 0.07940 0.05638 -2.39068 D117 2.92134 -0.00063 -0.02143 0.03122 0.00958 2.93092 D118 -1.29379 0.00026 -0.02751 0.05210 0.02449 -1.26930 D119 0.74310 0.00042 -0.02331 0.04581 0.02245 0.76555 D120 -1.69428 0.00308 0.01089 -0.02986 -0.01814 -1.71242 D121 1.39343 0.00319 0.01115 0.00765 0.01957 1.41300 D122 0.44755 -0.00001 0.01727 -0.06021 -0.04290 0.40464 D123 2.58717 -0.00024 0.01777 -0.06269 -0.04489 2.54228 D124 -1.58189 -0.00027 0.01785 -0.06617 -0.04825 -1.63014 D125 -1.56189 -0.00007 0.01954 -0.06977 -0.05024 -1.61212 D126 0.57774 -0.00031 0.02004 -0.07225 -0.05222 0.52551 D127 2.69186 -0.00033 0.02012 -0.07572 -0.05558 2.63628 D128 2.57581 -0.00051 0.01721 -0.06776 -0.05059 2.52522 D129 -1.56775 -0.00075 0.01771 -0.07024 -0.05258 -1.62033 D130 0.54638 -0.00077 0.01779 -0.07372 -0.05594 0.49044 D131 -0.47110 0.00022 -0.00936 0.03892 0.02965 -0.44145 D132 1.56575 -0.00020 -0.00149 0.01847 0.01698 1.58273 D133 -2.56072 0.00012 -0.00367 0.02251 0.01883 -2.54188 D134 -2.62112 0.00029 -0.00897 0.03780 0.02892 -2.59220 D135 -0.58427 -0.00013 -0.00110 0.01735 0.01625 -0.56802 D136 1.57245 0.00019 -0.00329 0.02139 0.01810 1.59055 D137 1.56746 0.00021 -0.00916 0.03993 0.03083 1.59828 D138 -2.67888 -0.00021 -0.00129 0.01948 0.01816 -2.66072 D139 -0.52216 0.00011 -0.00348 0.02352 0.02001 -0.50215 D140 0.17567 0.00070 0.00349 -0.06020 -0.05708 0.11859 Item Value Threshold Converged? Maximum Force 0.067182 0.000450 NO RMS Force 0.004381 0.000300 NO Maximum Displacement 0.221512 0.001800 NO RMS Displacement 0.062672 0.001200 NO Predicted change in Energy=-6.817136D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.146692 -0.194513 0.108071 2 6 0 -0.027031 0.018692 1.620639 3 6 0 1.419982 0.121146 2.141468 4 6 0 1.470308 0.216800 3.681846 5 6 0 2.812062 -0.148627 4.368863 6 6 0 2.564342 -0.939213 5.674276 7 6 0 3.832892 -1.494942 6.326862 8 1 0 3.578953 -2.067634 7.223216 9 1 0 4.365299 -2.165145 5.643727 10 1 0 4.531823 -0.708463 6.629258 11 1 0 1.995081 -0.326197 6.384145 12 1 0 1.908647 -1.779855 5.417069 13 1 0 3.394636 -0.793387 3.702863 14 7 0 3.659619 1.036717 4.623261 15 6 0 4.882232 1.229432 4.091508 16 6 0 5.560155 2.391875 4.786802 17 6 0 4.400696 3.113142 5.494274 18 6 0 3.362236 1.997437 5.710809 19 1 0 3.483069 1.510327 6.684158 20 1 0 2.329669 2.349449 5.636025 21 1 0 4.690021 3.588046 6.433274 22 1 0 3.987356 3.889626 4.842301 23 1 0 6.289413 1.982705 5.498327 24 1 0 6.119214 3.001272 4.073694 25 8 0 5.398749 0.561828 3.165157 26 1 0 1.114279 1.194402 4.027276 27 1 0 0.725953 -0.507787 4.031203 28 1 0 1.955123 -0.784182 1.839931 29 7 0 2.151796 1.223580 1.465241 30 6 0 3.387552 1.112209 1.024925 31 6 0 3.850457 2.379228 0.356194 32 6 0 2.545313 3.176052 0.177644 33 6 0 1.612076 2.589287 1.254620 34 1 0 1.681785 3.129071 2.206204 35 1 0 0.565205 2.552915 0.954946 36 1 0 2.673304 4.254721 0.277697 37 1 0 2.124476 2.977094 -0.812529 38 1 0 4.560554 2.871058 1.037639 39 1 0 4.395102 2.165932 -0.566576 40 8 0 4.088425 0.039523 1.181262 41 1 0 -0.612887 0.889792 1.940673 42 1 0 -0.475247 -0.839358 2.134171 43 1 0 -1.192345 -0.349952 -0.170744 44 1 0 0.218298 0.661715 -0.469134 45 1 0 0.416562 -1.077153 -0.213328 46 1 0 4.760511 0.117447 2.036563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532200 0.000000 3 C 2.586273 1.541300 0.000000 4 C 3.944076 2.555356 1.544165 0.000000 5 C 5.187550 3.954893 2.640445 1.551074 0.000000 6 C 6.235937 4.905585 3.861949 2.550108 1.546122 7 C 7.496770 6.272051 5.094251 3.938016 2.586198 8 H 8.247078 6.981744 5.939367 4.712358 3.523924 9 H 7.408437 6.344048 5.115451 4.231266 2.846783 10 H 8.042296 6.811620 5.523773 4.349278 2.894889 11 H 6.632770 5.186412 4.304784 2.805825 2.181823 12 H 5.909584 4.625419 3.818659 2.681375 2.139112 13 H 5.081553 4.086922 2.678354 2.173466 1.094835 14 N 6.032484 4.862458 3.466055 2.520239 1.479226 15 C 6.571565 5.627783 4.125304 3.582523 2.502314 16 C 7.819720 6.846402 5.412488 4.762218 3.765745 17 C 7.786558 6.647212 5.392402 4.501207 3.798611 18 C 6.964760 5.668513 4.475825 3.296475 2.590193 19 H 7.702374 6.339164 5.179014 3.839049 2.926256 20 H 6.569808 5.206705 4.243205 3.017534 2.842320 21 H 8.815312 7.625767 6.413435 5.413151 4.663823 22 H 7.495563 6.440383 5.299750 4.601287 4.232369 23 H 8.672865 7.667547 6.200424 5.444428 4.232049 24 H 8.074700 7.258759 5.840497 5.433154 4.576707 25 O 6.377283 5.667417 4.131916 3.977268 2.940171 26 H 4.345032 2.911492 2.191256 1.096259 2.191545 27 H 4.031205 2.579726 2.109106 1.095966 2.143562 28 H 2.786517 2.149798 1.094039 2.151665 2.744772 29 N 3.022572 2.494631 1.486000 2.528116 3.278708 30 C 3.878018 3.634560 2.469860 3.396588 3.619781 31 C 4.760557 4.712310 3.767406 4.626140 4.854877 32 C 4.314213 4.320660 3.802029 4.710864 5.356394 33 C 3.486743 3.070602 2.629661 3.397090 4.316786 34 H 4.334939 3.596859 3.019991 3.271631 4.086309 35 H 2.961816 2.686294 2.837601 3.703057 4.899135 36 H 5.270373 5.199927 4.704349 5.416663 6.012184 37 H 4.008091 4.393338 4.168794 5.314749 6.090133 38 H 5.693855 5.433398 4.317829 4.856597 4.824186 39 H 5.162823 5.380502 4.512870 5.513858 5.676421 40 O 4.375240 4.138896 2.837120 3.624760 3.438794 41 H 2.179790 1.097481 2.182588 2.797196 4.324892 42 H 2.151478 1.095840 2.124739 2.701102 4.034520 43 H 1.093293 2.168619 3.520300 4.717349 6.056718 44 H 1.095221 2.200185 2.924295 4.358453 5.548917 45 H 1.095266 2.181991 2.826276 4.237579 5.253290 46 H 5.281765 4.806589 3.342178 3.679981 3.050717 6 7 8 9 10 6 C 0.000000 7 C 1.530987 0.000000 8 H 2.168406 1.093577 0.000000 9 H 2.178827 1.095127 1.767098 0.000000 10 H 2.199141 1.094759 1.762979 1.766614 0.000000 11 H 1.097160 2.178714 2.499058 3.089964 2.577066 12 H 1.096709 2.147468 2.476874 2.496990 3.081937 13 H 2.144090 2.751294 3.748408 2.567267 3.140732 14 N 2.491699 3.056399 4.050094 3.433840 2.798288 15 C 3.546941 3.676974 4.730410 3.768257 3.212226 16 C 4.567128 4.523557 5.454218 4.788365 3.750228 17 C 4.452660 4.716995 5.523128 5.280522 3.988740 18 C 3.043334 3.577394 4.342711 4.282257 3.087616 19 H 2.804313 3.046584 3.619611 3.920449 2.454776 20 H 3.297247 4.185245 4.857006 4.952314 3.897027 21 H 5.058722 5.155847 5.817662 5.816188 4.303885 22 H 5.102435 5.587607 6.428413 6.119263 4.963072 23 H 4.737586 4.337626 5.169824 4.574716 3.407420 24 H 5.543140 5.524489 6.485848 5.677420 4.776280 25 O 4.072182 4.083943 5.166582 3.827233 3.790144 26 H 3.060653 4.462232 5.189366 4.946574 4.697958 27 H 2.503096 3.987178 4.556498 4.311833 4.612462 28 H 3.885535 4.915663 5.767481 4.710082 5.439005 29 N 4.750141 5.818231 6.784036 5.817457 6.005364 30 C 5.148055 5.925040 6.968992 5.747206 6.002729 31 C 6.399073 7.117470 8.185615 6.991023 7.024915 32 C 6.866493 7.828724 8.843344 7.856131 7.788389 33 C 5.735022 6.880450 7.821742 7.032007 6.948871 34 H 5.418244 6.556568 7.468293 6.859048 6.512511 35 H 6.201901 7.477995 8.350051 7.660645 7.653003 36 H 7.490787 8.425892 9.435709 8.536498 8.272219 37 H 7.590097 8.595853 9.598853 8.552611 8.646319 38 H 6.324668 6.896907 7.975938 6.827702 6.639277 39 H 7.207069 7.825444 8.903373 7.571459 7.749894 40 O 4.844370 5.375600 6.419103 4.985059 5.516951 41 H 5.232574 6.685100 7.363637 6.915749 7.141799 42 H 4.667056 6.047190 6.621448 6.124179 6.730059 43 H 6.973104 8.293545 8.965844 8.245629 8.895766 44 H 6.768188 7.993874 8.826981 7.909224 8.418495 45 H 6.268641 7.390531 8.141496 7.147121 7.993265 46 H 4.378658 4.676210 5.750829 4.286963 4.671967 11 12 13 14 15 11 H 0.000000 12 H 1.748092 0.000000 13 H 3.060440 2.473820 0.000000 14 N 2.780096 3.410148 2.065582 0.000000 15 C 4.001476 4.433411 2.540824 1.347102 0.000000 16 C 4.759115 5.579792 4.001286 2.339922 1.514690 17 C 4.290444 5.491602 4.413874 2.370528 2.397497 18 C 2.778807 4.057972 3.438254 1.481277 2.349969 19 H 2.382633 3.861298 3.768692 2.121974 2.959458 20 H 2.798342 4.156484 3.840402 2.125494 3.186777 21 H 4.752517 6.130504 5.322605 3.293502 3.329245 22 H 4.911172 6.065839 4.855949 2.880014 2.905361 23 H 4.955501 5.775342 4.394328 2.928558 2.127609 24 H 5.780892 6.510969 4.686180 3.195483 2.160986 25 O 4.768168 4.768165 2.478347 2.318655 1.253240 26 H 2.939875 3.377683 3.042461 2.618934 3.768663 27 H 2.679551 2.222059 2.703930 3.367850 4.505133 28 H 4.567410 3.713414 2.354314 3.737366 4.206211 29 N 5.159650 4.969576 3.258797 3.504503 3.788482 30 C 5.720946 5.462795 3.286746 3.609396 3.413465 31 C 6.862794 6.832354 4.633946 4.477345 4.042173 32 C 7.147668 7.240023 5.376333 5.057860 4.956698 33 C 5.912594 6.041799 4.540253 4.236820 4.537737 34 H 5.430675 5.870152 4.534261 3.759247 4.172033 35 H 6.309519 6.363040 5.172472 5.032970 5.497850 36 H 7.663779 7.963288 6.142920 5.496571 5.345736 37 H 7.919633 7.841112 6.018188 5.972398 5.891445 38 H 6.737152 6.916864 4.678775 4.127127 3.482030 39 H 7.764234 7.586548 5.290237 5.361946 4.776199 40 O 5.620127 5.099376 2.744732 3.609103 3.242768 41 H 5.293824 5.056726 4.690271 5.046996 5.910819 42 H 4.942482 4.164721 4.175991 5.178063 6.067425 43 H 7.288815 6.548620 6.020121 6.960379 7.586945 44 H 7.148452 6.592870 5.441691 6.157581 6.547827 45 H 6.825123 5.866982 4.928082 6.195035 6.617716 46 H 5.171643 4.812557 2.339186 2.957706 2.339685 16 17 18 19 20 16 C 0.000000 17 C 1.537884 0.000000 18 C 2.416655 1.539508 0.000000 19 H 2.948113 2.197016 1.095119 0.000000 20 H 3.340512 2.211893 1.093481 1.770041 0.000000 21 H 2.213329 1.091313 2.194313 2.415904 2.782264 22 H 2.172563 1.094918 2.173813 3.050870 2.397930 23 H 1.097956 2.201172 2.934916 3.083002 3.979075 24 H 1.091987 2.232458 3.359876 3.998337 4.150471 25 O 2.450481 3.595845 3.562121 4.117384 4.326665 26 H 4.666543 4.078502 2.921037 3.573513 2.323656 27 H 5.687572 5.362410 4.005896 4.325812 3.648446 28 H 5.636279 5.875729 4.970017 5.573682 4.936624 29 N 4.900469 4.986091 4.482061 5.393665 4.323732 30 C 4.528737 5.000527 4.768834 5.674024 4.890002 31 C 4.749054 5.219316 5.390365 6.397898 5.494570 32 C 5.563141 5.631426 5.715979 6.781501 5.524825 33 C 5.301189 5.101518 4.823999 5.843343 4.446253 34 H 4.716428 4.266630 4.048057 5.090878 3.576484 35 H 6.297505 5.969116 5.545284 6.513432 5.006718 36 H 5.668873 5.612464 5.923568 7.016421 5.697352 37 H 6.595367 6.706374 6.711610 7.758705 6.482274 38 H 3.909609 4.466068 4.902826 5.907262 5.137517 39 H 5.483343 6.134422 6.364021 7.337218 6.540026 40 O 4.549666 5.305348 4.987742 5.728140 5.317320 41 H 6.961548 6.535088 5.589490 6.297823 4.944174 42 H 7.341893 7.119506 5.963725 6.472378 5.504455 43 H 8.814257 8.681449 7.800455 8.503518 7.308208 44 H 7.691147 7.685323 7.061175 7.908759 6.676773 45 H 7.968187 8.124569 7.295580 7.979589 7.043899 46 H 3.657358 4.589054 4.357708 5.017182 4.883334 21 22 23 24 25 21 H 0.000000 22 H 1.765187 0.000000 23 H 2.451387 3.060422 0.000000 24 H 2.820375 2.434081 1.759553 0.000000 25 O 4.510086 3.984856 2.873301 2.700999 0.000000 26 H 4.929938 4.022819 5.437593 5.321307 4.415889 27 H 6.185437 5.534607 6.269536 6.434483 4.871256 28 H 6.906146 5.915123 6.310752 6.054669 3.927662 29 N 6.059261 4.677779 5.827687 5.069973 3.724290 30 C 6.089042 4.758799 5.402767 4.508384 2.988048 31 C 6.252760 4.735525 5.705022 4.399319 3.686520 32 C 6.625890 4.934339 6.614532 5.289851 4.888916 33 C 6.106531 4.494918 6.344641 5.332092 4.701025 34 H 5.208480 3.583728 5.777756 4.816080 4.618025 35 H 6.935249 5.348779 7.330348 6.385502 5.675616 36 H 6.511738 4.763993 6.744870 5.277786 5.422448 37 H 7.710833 6.023299 7.626429 6.311394 5.690023 38 H 5.444604 3.980137 4.865785 3.415261 3.249838 39 H 7.148935 5.691513 6.356495 5.020205 4.184052 40 O 6.366911 5.313822 5.220858 4.611098 2.434253 41 H 7.455526 6.211335 7.841754 7.370842 6.143834 42 H 8.047620 7.043585 8.064875 7.873951 6.126180 43 H 9.681070 8.362652 9.672453 9.094221 7.443258 44 H 8.729431 7.268876 8.614758 7.805872 6.328912 45 H 9.176266 7.935921 8.745062 8.217807 6.238799 46 H 5.601883 4.764374 4.219069 3.783176 1.370601 26 27 28 29 30 26 H 0.000000 27 H 1.745926 0.000000 28 H 3.066968 2.527633 0.000000 29 N 2.764294 3.408052 2.051872 0.000000 30 C 3.766781 4.329688 2.512446 1.316577 0.000000 31 C 4.729411 5.621661 3.975038 2.334729 1.505596 32 C 4.560095 5.632997 4.335317 2.371689 2.384679 33 C 3.143426 4.252822 3.441012 1.483514 2.320955 34 H 2.716858 4.179830 3.939850 2.097816 2.893577 35 H 3.403859 4.342476 3.721732 2.131855 3.169570 36 H 5.084826 6.368867 5.324181 3.296975 3.308153 37 H 5.255683 6.128784 4.605585 2.874681 2.906784 38 H 4.860650 5.923021 4.559903 2.949431 2.114153 39 H 5.728102 6.461501 4.521941 3.169973 2.158325 40 O 4.275405 4.441613 2.379771 2.287612 1.290860 41 H 2.725767 2.848866 3.067086 2.825052 4.109936 42 H 3.201034 2.269703 2.448739 3.406543 4.467691 43 H 5.032784 4.621811 3.760043 4.041748 4.954089 44 H 4.615652 4.677444 3.230938 2.792116 3.532609 45 H 4.861018 4.293710 2.582416 3.334966 3.892732 46 H 4.291594 4.543915 2.953269 2.890560 1.974330 31 32 33 34 35 31 C 0.000000 32 C 1.539548 0.000000 33 C 2.421084 1.541137 0.000000 34 H 2.947531 2.205208 1.096238 0.000000 35 H 3.343883 2.216603 1.089526 1.773232 0.000000 36 H 2.215700 1.090834 2.203237 2.443222 2.792649 37 H 2.168494 1.094135 2.164729 3.054802 2.394832 38 H 1.100228 2.212195 2.969848 3.117599 4.008849 39 H 1.092537 2.235156 3.352793 3.997253 4.139190 40 O 2.492305 3.636792 3.555134 4.048176 4.333756 41 H 4.964921 4.278958 2.882605 3.217203 2.263965 42 H 5.677343 5.392152 4.109274 4.517345 3.739068 43 H 5.758119 5.150162 4.305295 5.100403 3.575304 44 H 4.101658 3.486433 2.937598 3.922636 2.392695 45 H 4.905361 4.772232 4.126367 5.014703 3.816328 46 H 2.960995 4.209245 4.078489 4.310129 4.970110 36 37 38 39 40 36 H 0.000000 37 H 1.766957 0.000000 38 H 2.460437 3.060856 0.000000 39 H 2.835564 2.423679 1.760136 0.000000 40 O 4.537278 4.057292 2.874216 2.769585 0.000000 41 H 4.988716 4.407959 5.612965 5.744109 4.837562 42 H 6.269730 5.477856 6.350501 6.328199 4.744215 43 H 6.028876 4.741563 6.703054 6.140515 5.464993 44 H 4.415258 3.018677 5.099681 4.440479 4.253095 45 H 5.810583 4.439925 5.858836 5.145014 4.083433 46 H 4.956519 4.821160 2.936018 3.332589 1.090555 41 42 43 44 45 41 H 0.000000 42 H 1.745379 0.000000 43 H 2.516112 2.463003 0.000000 44 H 2.559309 3.084060 1.761369 0.000000 45 H 3.093277 2.522424 1.766130 1.768730 0.000000 46 H 5.429468 5.323360 6.366094 5.215980 5.035770 46 46 H 0.000000 Stoichiometry C15H27N2O2(1+) Framework group C1[X(C15H27N2O2)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.983336 1.900417 0.062002 2 6 0 -2.624377 2.124643 -0.609258 3 6 0 -1.468982 1.299048 -0.010040 4 6 0 -0.112070 1.659607 -0.652873 5 6 0 1.167115 1.286161 0.140888 6 6 0 2.232392 2.400569 0.023530 7 6 0 3.458366 2.199566 0.918243 8 1 0 4.150694 3.038820 0.807584 9 1 0 3.170206 2.143014 1.973264 10 1 0 4.011790 1.286126 0.677732 11 1 0 2.529500 2.529356 -1.024755 12 1 0 1.743027 3.339348 0.309861 13 1 0 0.916760 1.184972 1.201901 14 7 0 1.725292 -0.021649 -0.266761 15 6 0 1.849987 -1.086311 0.549101 16 6 0 2.709628 -2.139316 -0.119092 17 6 0 2.708060 -1.718819 -1.598371 18 6 0 2.460890 -0.200404 -1.539995 19 1 0 3.398238 0.365247 -1.513492 20 1 0 1.866235 0.171908 -2.378726 21 1 0 3.634462 -1.960803 -2.122000 22 1 0 1.887376 -2.212858 -2.128700 23 1 0 3.712653 -2.089734 0.324744 24 1 0 2.323733 -3.141546 0.078534 25 8 0 1.342511 -1.207536 1.688568 26 1 0 -0.051241 1.283454 -1.680779 27 1 0 -0.125505 2.752058 -0.739532 28 1 0 -1.408623 1.524007 1.058918 29 7 0 -1.770773 -0.154999 -0.063565 30 6 0 -1.540033 -0.981919 0.934602 31 6 0 -1.978079 -2.383356 0.601572 32 6 0 -2.826035 -2.190897 -0.668915 33 6 0 -2.308931 -0.861327 -1.251967 34 1 0 -1.483588 -1.008418 -1.958304 35 1 0 -3.080300 -0.268096 -1.742002 36 1 0 -2.747776 -3.016780 -1.377232 37 1 0 -3.879674 -2.080117 -0.395598 38 1 0 -1.070273 -2.978541 0.422287 39 1 0 -2.498742 -2.847788 1.442315 40 8 0 -0.989429 -0.603604 2.039153 41 1 0 -2.691265 1.961643 -1.692504 42 1 0 -2.341084 3.176393 -0.489132 43 1 0 -4.728095 2.584730 -0.353136 44 1 0 -4.362652 0.883137 -0.082116 45 1 0 -3.927953 2.085486 1.140097 46 1 0 0.078233 -0.825339 2.054726 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5101091 0.3012429 0.2406462 Standard basis: 6-31G(d) (6D, 7F) There are 339 symmetry adapted cartesian basis functions of A symmetry. There are 339 symmetry adapted basis functions of A symmetry. 339 basis functions, 640 primitive gaussians, 339 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1649.5706581432 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 339 RedAO= T EigKep= 2.32D-03 NBF= 339 NBsUse= 339 1.00D-06 EigRej= -1.00D+00 NBFU= 339 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/134864/Gau-1891055.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999946 -0.002654 -0.005682 -0.008314 Ang= -1.19 deg. B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999977 0.000946 -0.001597 -0.006499 Ang= 0.77 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -847.638078342 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000170204 0.000248227 0.000113478 2 6 0.000181444 -0.000729356 -0.000382032 3 6 -0.000381714 0.000044686 0.000671583 4 6 -0.001643442 -0.001183111 0.000878946 5 6 -0.000491123 -0.000423112 0.000364002 6 6 0.001151500 -0.001569060 -0.000431728 7 6 0.000018410 0.000536922 0.000040116 8 1 -0.000075278 -0.000245490 0.000301138 9 1 0.000289371 -0.000249277 -0.000293484 10 1 0.000183131 0.000969373 0.000228710 11 1 -0.000009807 0.000537504 0.000100028 12 1 -0.000138753 0.000324105 -0.000481698 13 1 0.000405147 0.001251695 0.000006591 14 7 -0.001121002 0.000135094 0.000880693 15 6 -0.002804305 -0.001223425 -0.000370596 16 6 0.001196188 -0.000648708 0.000650572 17 6 -0.000031153 -0.000124074 -0.000768542 18 6 0.000570663 -0.001067117 -0.001371929 19 1 0.000125431 -0.000523018 0.000176047 20 1 -0.000105007 0.000106110 0.000157927 21 1 0.000415539 -0.000019785 0.000102649 22 1 -0.000119654 0.000194571 0.000027023 23 1 0.000091798 -0.000219017 -0.000041312 24 1 0.000040885 0.000407195 -0.000171623 25 8 0.005250844 0.000622878 0.000185119 26 1 -0.000297506 0.000682141 -0.000775967 27 1 -0.000149156 0.001148332 0.000505788 28 1 0.000174746 0.000179970 -0.000489169 29 7 -0.001161586 -0.000641259 -0.001629653 30 6 -0.000191358 -0.000373448 -0.001094905 31 6 0.001522189 0.000985114 0.003028533 32 6 -0.000613573 -0.002010294 -0.001030443 33 6 0.000658910 0.000604161 0.001560461 34 1 -0.000942511 0.000755870 0.000136248 35 1 0.000008231 -0.000466897 -0.000460199 36 1 0.000067222 0.000159129 0.000702740 37 1 0.000215872 0.000569281 -0.000300592 38 1 0.000354088 0.000318793 -0.000956293 39 1 -0.000170549 -0.000886510 -0.000256494 40 8 0.001225084 -0.002160197 -0.000088258 41 1 0.000241462 0.000484753 0.000023035 42 1 0.000083748 -0.000165094 0.000176787 43 1 -0.000469777 -0.000045867 0.000028042 44 1 0.000401888 0.000328992 -0.000259244 45 1 0.000235828 -0.000261869 -0.000028650 46 1 -0.004362572 0.003641092 0.000636553 ------------------------------------------------------------------- Cartesian Forces: Max 0.005250844 RMS 0.000994124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005113421 RMS 0.000617607 Search for a local minimum. Step number 8 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 6 8 DE= -5.33D-03 DEPred=-6.82D-03 R= 7.82D-01 TightC=F SS= 1.41D+00 RLast= 7.74D-01 DXNew= 1.2000D+00 2.3233D+00 Trust test= 7.82D-01 RLast= 7.74D-01 DXMaxT set to 1.20D+00 ITU= 1 -1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00238 0.00287 0.00300 0.00353 Eigenvalues --- 0.00396 0.00435 0.00450 0.00751 0.00913 Eigenvalues --- 0.00939 0.01223 0.01423 0.01498 0.01681 Eigenvalues --- 0.02411 0.02956 0.03196 0.03211 0.03246 Eigenvalues --- 0.03335 0.03376 0.03532 0.03602 0.04189 Eigenvalues --- 0.04449 0.04620 0.04734 0.04742 0.04863 Eigenvalues --- 0.04885 0.05115 0.05218 0.05229 0.05284 Eigenvalues --- 0.05286 0.05450 0.05524 0.05530 0.05586 Eigenvalues --- 0.05665 0.05953 0.05992 0.06178 0.06206 Eigenvalues --- 0.06787 0.06795 0.06988 0.07236 0.07923 Eigenvalues --- 0.08324 0.08390 0.08461 0.08469 0.08566 Eigenvalues --- 0.08607 0.08643 0.09116 0.09436 0.09529 Eigenvalues --- 0.10906 0.10980 0.12408 0.12452 0.12692 Eigenvalues --- 0.14175 0.15796 0.15969 0.16000 0.16000 Eigenvalues --- 0.16000 0.16018 0.16020 0.16808 0.17822 Eigenvalues --- 0.19176 0.21419 0.21701 0.21913 0.21960 Eigenvalues --- 0.22451 0.23096 0.23542 0.23715 0.24297 Eigenvalues --- 0.27554 0.27636 0.27718 0.27856 0.27882 Eigenvalues --- 0.27915 0.28132 0.28375 0.28855 0.28944 Eigenvalues --- 0.29822 0.29860 0.31872 0.31885 0.31913 Eigenvalues --- 0.31931 0.31971 0.31980 0.31992 0.32006 Eigenvalues --- 0.32014 0.32032 0.32050 0.32052 0.32057 Eigenvalues --- 0.32070 0.32092 0.32109 0.32138 0.32149 Eigenvalues --- 0.32153 0.32166 0.32180 0.32209 0.32261 Eigenvalues --- 0.32297 0.32460 0.32543 0.35380 0.36033 Eigenvalues --- 0.36455 0.36926 0.38794 0.44276 0.45541 Eigenvalues --- 0.81230 0.96583 RFO step: Lambda=-1.78379327D-03 EMin= 2.28042155D-03 Quartic linear search produced a step of 0.14861. Iteration 1 RMS(Cart)= 0.07135194 RMS(Int)= 0.00207981 Iteration 2 RMS(Cart)= 0.00289599 RMS(Int)= 0.00037907 Iteration 3 RMS(Cart)= 0.00001361 RMS(Int)= 0.00037901 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00037901 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89544 0.00008 0.00045 0.00076 0.00121 2.89664 R2 2.06602 0.00045 -0.00179 0.00055 -0.00124 2.06478 R3 2.06967 0.00053 -0.00167 0.00087 -0.00079 2.06887 R4 2.06975 0.00034 -0.00153 0.00034 -0.00119 2.06856 R5 2.91263 -0.00067 0.00070 -0.00231 -0.00161 2.91102 R6 2.07394 0.00026 -0.00144 0.00006 -0.00138 2.07256 R7 2.07084 0.00018 -0.00171 -0.00036 -0.00207 2.06877 R8 2.91805 0.00108 -0.00059 0.00269 0.00160 2.91965 R9 2.06743 0.00007 -0.00138 -0.00042 -0.00179 2.06564 R10 2.80813 -0.00024 0.00144 0.00131 0.00242 2.81055 R11 2.93111 0.00213 -0.00150 0.00635 0.00405 2.93515 R12 2.07163 0.00046 -0.00129 0.00086 -0.00043 2.07120 R13 2.07107 -0.00050 -0.00124 -0.00234 -0.00357 2.06750 R14 2.92175 -0.00083 0.00141 -0.00219 -0.00079 2.92096 R15 2.06894 -0.00053 -0.00154 -0.00269 -0.00423 2.06471 R16 2.79533 -0.00059 0.00019 -0.00246 -0.00231 2.79303 R17 2.89315 0.00009 -0.00020 0.00022 0.00002 2.89317 R18 2.07333 0.00037 -0.00154 0.00033 -0.00122 2.07212 R19 2.07248 -0.00005 -0.00145 -0.00089 -0.00235 2.07013 R20 2.06656 0.00039 -0.00176 0.00040 -0.00136 2.06520 R21 2.06949 0.00048 -0.00140 0.00085 -0.00055 2.06894 R22 2.06879 0.00088 -0.00184 0.00196 0.00013 2.06892 R23 2.54565 0.00055 0.00149 0.00340 0.00481 2.55046 R24 2.79921 -0.00156 0.00118 -0.00426 -0.00305 2.79616 R25 2.86235 -0.00024 0.00041 -0.00024 0.00026 2.86261 R26 2.36828 -0.00075 -0.00013 -0.00254 -0.00278 2.36551 R27 2.90618 -0.00044 0.00056 -0.00131 -0.00072 2.90546 R28 2.07484 0.00012 -0.00134 -0.00027 -0.00160 2.07323 R29 2.06356 0.00036 -0.00205 0.00014 -0.00190 2.06165 R30 2.90925 0.00054 -0.00033 0.00170 0.00108 2.91033 R31 2.06228 0.00019 -0.00190 -0.00034 -0.00224 2.06004 R32 2.06910 0.00017 -0.00164 -0.00036 -0.00200 2.06709 R33 2.06947 0.00040 -0.00139 0.00055 -0.00083 2.06864 R34 2.06638 0.00012 -0.00156 -0.00036 -0.00192 2.06446 R35 2.59006 0.00001 -0.00034 0.01096 0.01115 2.60121 R36 2.48797 0.00038 -0.00186 -0.00084 -0.00223 2.48574 R37 2.80344 0.00010 0.00174 0.00213 0.00388 2.80732 R38 2.84516 -0.00062 -0.00008 -0.00331 -0.00336 2.84181 R39 2.43937 -0.00079 0.00391 0.00161 0.00631 2.44568 R40 2.90932 0.00028 0.00076 0.00151 0.00218 2.91150 R41 2.07913 -0.00022 -0.00098 -0.00113 -0.00211 2.07702 R42 2.06459 0.00031 -0.00184 0.00024 -0.00159 2.06300 R43 2.91233 0.00029 -0.00059 0.00094 0.00035 2.91267 R44 2.06138 0.00023 -0.00196 -0.00032 -0.00228 2.05909 R45 2.06761 0.00009 -0.00169 -0.00063 -0.00232 2.06529 R46 2.07159 0.00043 -0.00120 0.00077 -0.00043 2.07116 R47 2.05891 0.00013 -0.00209 -0.00091 -0.00300 2.05591 R48 2.06085 -0.00124 -0.01200 -0.00338 -0.01470 2.04615 A1 1.92435 -0.00015 0.00041 -0.00029 0.00012 1.92447 A2 1.96650 0.00001 0.00134 0.00149 0.00283 1.96933 A3 1.94084 -0.00011 -0.00040 -0.00170 -0.00210 1.93874 A4 1.87076 0.00015 -0.00051 0.00143 0.00091 1.87167 A5 1.87805 0.00013 -0.00052 0.00038 -0.00014 1.87791 A6 1.87967 -0.00002 -0.00041 -0.00126 -0.00167 1.87800 A7 2.00001 -0.00048 0.00143 -0.00239 -0.00096 1.99905 A8 1.93545 0.00023 0.00046 0.00018 0.00062 1.93607 A9 1.89834 0.00025 -0.00193 0.00232 0.00039 1.89873 A10 1.92822 -0.00014 0.00039 -0.00429 -0.00392 1.92431 A11 1.85218 0.00014 -0.00021 0.00200 0.00179 1.85398 A12 1.84056 0.00005 -0.00036 0.00289 0.00253 1.84308 A13 1.95175 0.00088 -0.00401 0.00567 0.00129 1.95304 A14 1.88712 -0.00014 0.00060 -0.00003 0.00075 1.88788 A15 1.93680 -0.00077 0.00077 -0.00292 -0.00218 1.93462 A16 1.88626 -0.00009 0.00382 0.00529 0.00900 1.89526 A17 1.97354 0.00003 -0.00078 -0.00388 -0.00403 1.96951 A18 1.82100 0.00004 0.00015 -0.00442 -0.00466 1.81633 A19 2.04367 -0.00131 0.00502 -0.00791 -0.00453 2.03913 A20 1.93797 -0.00010 -0.00380 -0.01031 -0.01319 1.92478 A21 1.82854 0.00054 0.00058 0.01004 0.01038 1.83891 A22 1.92993 0.00096 -0.00479 0.00100 -0.00371 1.92623 A23 1.86562 0.00038 0.00336 0.01111 0.01504 1.88066 A24 1.84270 -0.00040 0.00011 -0.00163 -0.00162 1.84108 A25 1.93461 0.00082 -0.00404 0.00975 0.00607 1.94068 A26 1.90668 -0.00048 0.00459 0.00379 0.00804 1.91473 A27 1.96388 0.00184 -0.00385 0.00985 0.00627 1.97014 A28 1.87311 0.00035 -0.00029 -0.00114 -0.00148 1.87163 A29 1.93515 -0.00218 0.00297 -0.00618 -0.00399 1.93116 A30 1.84590 -0.00046 0.00117 -0.01770 -0.01620 1.82969 A31 1.99626 -0.00072 -0.00010 -0.00521 -0.00537 1.99089 A32 1.92166 0.00018 0.00032 -0.00529 -0.00505 1.91661 A33 1.86473 -0.00025 0.00148 0.00223 0.00372 1.86846 A34 1.93578 -0.00018 0.00002 -0.00668 -0.00672 1.92906 A35 1.89349 0.00106 -0.00146 0.01343 0.01198 1.90547 A36 1.84399 -0.00001 -0.00025 0.00301 0.00279 1.84677 A37 1.92524 0.00013 0.00009 0.00112 0.00121 1.92645 A38 1.93807 0.00020 -0.00046 0.00147 0.00100 1.93908 A39 1.96705 -0.00073 0.00093 -0.00501 -0.00408 1.96297 A40 1.87937 -0.00004 -0.00007 0.00090 0.00082 1.88019 A41 1.87346 0.00021 0.00002 0.00048 0.00050 1.87396 A42 1.87714 0.00027 -0.00054 0.00125 0.00070 1.87785 A43 2.17338 0.00027 -0.00124 -0.00505 -0.00566 2.16772 A44 2.13053 0.00019 -0.00076 0.00070 -0.00138 2.12915 A45 1.95977 -0.00055 0.00179 -0.00257 -0.00083 1.95894 A46 1.91219 0.00062 -0.00234 0.00173 -0.00072 1.91146 A47 2.20139 0.00142 -0.00124 0.00302 0.00239 2.20379 A48 2.16961 -0.00204 0.00360 -0.00477 -0.00185 2.16776 A49 1.80664 -0.00051 0.00161 -0.00162 0.00005 1.80669 A50 1.88467 -0.00002 0.00103 -0.00040 0.00063 1.88530 A51 1.93655 0.00035 -0.00159 0.00088 -0.00073 1.93582 A52 1.95780 0.00017 -0.00138 -0.00016 -0.00130 1.95651 A53 2.00940 0.00004 0.00027 0.00007 0.00007 2.00947 A54 1.86620 -0.00003 0.00009 0.00114 0.00124 1.86743 A55 1.80634 0.00002 0.00017 -0.00027 -0.00022 1.80612 A56 1.98235 -0.00046 0.00005 -0.00519 -0.00511 1.97725 A57 1.92121 0.00032 0.00004 0.00347 0.00354 1.92475 A58 1.95323 0.00019 -0.00076 -0.00001 -0.00077 1.95247 A59 1.92096 -0.00007 0.00049 0.00174 0.00227 1.92324 A60 1.87950 0.00001 0.00004 0.00047 0.00050 1.88000 A61 1.80426 0.00038 -0.00056 -0.00026 -0.00066 1.80359 A62 1.91976 -0.00032 0.00167 -0.00266 -0.00104 1.91872 A63 1.92640 -0.00005 -0.00034 0.00217 0.00176 1.92816 A64 1.95297 -0.00004 0.00029 0.00074 0.00073 1.95370 A65 1.97582 -0.00004 -0.00129 -0.00038 -0.00145 1.97437 A66 1.88406 0.00006 0.00030 0.00031 0.00064 1.88470 A67 2.20117 -0.00304 -0.01305 -0.03387 -0.04601 2.15515 A68 2.15517 -0.00011 -0.00032 -0.00131 -0.00220 2.15297 A69 2.17536 0.00005 0.00052 0.00036 0.00088 2.17625 A70 1.95182 0.00006 -0.00029 0.00021 -0.00014 1.95168 A71 1.94544 0.00053 0.00086 0.00459 0.00507 1.95051 A72 2.14053 0.00051 -0.00084 0.00134 0.00126 2.14180 A73 2.19712 -0.00104 0.00012 -0.00601 -0.00634 2.19078 A74 1.79920 -0.00075 0.00255 -0.00224 0.00016 1.79936 A75 1.87499 0.00084 -0.00074 0.01188 0.01102 1.88601 A76 1.94349 -0.00034 -0.00105 -0.01167 -0.01270 1.93079 A77 1.96883 0.00036 0.00264 0.00837 0.01089 1.97972 A78 2.01054 0.00018 -0.00289 -0.00430 -0.00714 2.00339 A79 1.86362 -0.00023 -0.00036 -0.00119 -0.00148 1.86213 A80 1.80827 0.00069 0.00033 0.00476 0.00496 1.81323 A81 1.98416 -0.00022 0.00031 -0.00379 -0.00343 1.98073 A82 1.91443 -0.00019 -0.00036 0.00161 0.00122 1.91565 A83 1.96432 -0.00050 -0.00068 -0.00819 -0.00878 1.95553 A84 1.90739 0.00012 0.00082 0.00703 0.00783 1.91521 A85 1.88383 0.00012 -0.00037 -0.00070 -0.00106 1.88277 A86 1.80227 -0.00076 0.00163 -0.00050 0.00096 1.80322 A87 1.88275 0.00087 -0.00363 0.00806 0.00447 1.88722 A88 1.93680 -0.00015 0.00120 -0.00558 -0.00433 1.93247 A89 1.96127 0.00015 -0.00158 0.00143 0.00002 1.96129 A90 1.98487 0.00017 0.00138 -0.00167 -0.00041 1.98446 A91 1.89262 -0.00024 0.00078 -0.00126 -0.00049 1.89213 A92 1.95004 -0.00121 0.00208 -0.00482 -0.00220 1.94784 A93 2.84366 0.00511 0.02074 0.04917 0.06962 2.91327 D1 3.04975 0.00015 -0.00209 0.01197 0.00987 3.05962 D2 -1.03584 -0.00023 -0.00006 0.00436 0.00430 -1.03155 D3 0.98053 0.00010 -0.00138 0.00931 0.00793 0.98846 D4 -1.14421 0.00025 -0.00157 0.01457 0.01300 -1.13122 D5 1.05338 -0.00013 0.00046 0.00696 0.00742 1.06080 D6 3.06975 0.00020 -0.00086 0.01191 0.01106 3.08080 D7 0.96807 0.00016 -0.00144 0.01276 0.01132 0.97938 D8 -3.11753 -0.00023 0.00059 0.00516 0.00574 -3.11179 D9 -1.10116 0.00011 -0.00073 0.01010 0.00938 -1.09178 D10 -3.05861 -0.00016 0.00377 -0.00029 0.00376 -3.05484 D11 -0.98400 0.00016 0.00649 0.00958 0.01612 -0.96788 D12 1.00318 -0.00027 0.00742 0.00274 0.00984 1.01302 D13 1.02323 0.00003 0.00171 0.00497 0.00696 1.03019 D14 3.09784 0.00035 0.00444 0.01483 0.01931 3.11715 D15 -1.19816 -0.00008 0.00536 0.00800 0.01303 -1.18513 D16 -0.96353 -0.00004 0.00206 0.00258 0.00493 -0.95860 D17 1.11107 0.00028 0.00479 0.01245 0.01728 1.12835 D18 3.09825 -0.00015 0.00571 0.00561 0.01100 3.10925 D19 2.79325 0.00014 -0.00408 -0.00661 -0.01055 2.78270 D20 -1.25072 0.00025 -0.01004 -0.02211 -0.03207 -1.28279 D21 0.73046 0.00002 -0.01135 -0.02333 -0.03450 0.69595 D22 0.71814 -0.00014 -0.00495 -0.01332 -0.01805 0.70009 D23 2.95735 -0.00004 -0.01091 -0.02881 -0.03957 2.91778 D24 -1.34466 -0.00026 -0.01221 -0.03004 -0.04200 -1.38666 D25 -1.28847 -0.00015 -0.00706 -0.00905 -0.01567 -1.30414 D26 0.95075 -0.00005 -0.01302 -0.02454 -0.03719 0.91355 D27 2.93192 -0.00027 -0.01433 -0.02577 -0.03962 2.89230 D28 -2.38273 0.00029 -0.02720 -0.03794 -0.06491 -2.44764 D29 0.80630 0.00039 -0.01647 -0.01699 -0.03357 0.77273 D30 1.69104 -0.00029 -0.02178 -0.04011 -0.06171 1.62933 D31 -1.40312 -0.00019 -0.01105 -0.01916 -0.03037 -1.43349 D32 -0.35433 -0.00022 -0.02605 -0.04180 -0.06761 -0.42194 D33 2.83470 -0.00012 -0.01532 -0.02085 -0.03628 2.79842 D34 -2.45464 -0.00029 0.01519 0.05420 0.06991 -2.38473 D35 -0.39413 0.00034 0.01534 0.06098 0.07681 -0.31732 D36 1.65043 0.00057 0.01750 0.04743 0.06570 1.71613 D37 1.58548 0.00010 0.02068 0.07502 0.09599 1.68147 D38 -2.63720 0.00073 0.02082 0.08180 0.10290 -2.53430 D39 -0.59264 0.00097 0.02298 0.06825 0.09178 -0.50085 D40 -0.41195 -0.00011 0.02104 0.07033 0.09149 -0.32045 D41 1.64856 0.00051 0.02119 0.07711 0.09840 1.74696 D42 -2.59006 0.00075 0.02335 0.06356 0.08729 -2.50278 D43 3.01309 0.00037 -0.00514 0.09828 0.09303 3.10612 D44 -1.07670 -0.00029 -0.00494 0.08092 0.07590 -1.00080 D45 0.91762 -0.00035 -0.00428 0.08303 0.07865 0.99627 D46 0.93227 0.00026 -0.00824 0.08882 0.08067 1.01294 D47 3.12566 -0.00039 -0.00803 0.07146 0.06354 -3.09399 D48 -1.16320 -0.00045 -0.00738 0.07357 0.06629 -1.09691 D49 -1.07581 0.00175 -0.01099 0.11377 0.10276 -0.97304 D50 1.11758 0.00109 -0.01078 0.09641 0.08563 1.20322 D51 3.11191 0.00104 -0.01013 0.09852 0.08839 -3.08289 D52 -2.06274 -0.00022 -0.00725 -0.02606 -0.03287 -2.09560 D53 1.30628 0.00036 -0.00619 0.01403 0.00855 1.31483 D54 2.04263 -0.00100 -0.00128 -0.04157 -0.04253 2.00009 D55 -0.87154 -0.00042 -0.00021 -0.00148 -0.00112 -0.87266 D56 0.01763 -0.00007 -0.00302 -0.02718 -0.02991 -0.01228 D57 -2.89654 0.00051 -0.00196 0.01291 0.01150 -2.88504 D58 -3.10911 -0.00019 0.00569 0.00523 0.01093 -3.09818 D59 -1.02698 -0.00003 0.00537 0.00802 0.01340 -1.01358 D60 1.08043 -0.00005 0.00498 0.00719 0.01218 1.09262 D61 0.98810 0.00029 0.00533 0.02199 0.02730 1.01540 D62 3.07023 0.00045 0.00500 0.02478 0.02977 3.09999 D63 -1.10554 0.00042 0.00462 0.02395 0.02855 -1.07699 D64 -1.02976 -0.00022 0.00648 0.01422 0.02070 -1.00906 D65 1.05237 -0.00006 0.00615 0.01700 0.02316 1.07553 D66 -3.12340 -0.00009 0.00577 0.01617 0.02195 -3.10145 D67 -2.94001 0.00041 0.00193 0.02486 0.02765 -2.91236 D68 0.20099 0.00004 0.00426 0.00343 0.00861 0.20960 D69 -0.00640 -0.00005 0.00072 -0.01138 -0.01021 -0.01662 D70 3.13460 -0.00042 0.00304 -0.03282 -0.02925 3.10535 D71 -3.04053 -0.00037 -0.00257 -0.02399 -0.02712 -3.06765 D72 1.15466 -0.00038 -0.00340 -0.02343 -0.02710 1.12756 D73 -0.92244 -0.00022 -0.00460 -0.02350 -0.02833 -0.95077 D74 0.30319 0.00006 -0.00132 0.01201 0.01037 0.31356 D75 -1.78480 0.00005 -0.00215 0.01257 0.01039 -1.77441 D76 2.42128 0.00021 -0.00334 0.01250 0.00916 2.43044 D77 -0.29364 -0.00003 0.00013 0.00562 0.00539 -0.28825 D78 1.78478 -0.00011 -0.00018 0.00443 0.00422 1.78900 D79 -2.45851 0.00005 -0.00034 0.00606 0.00568 -2.45284 D80 2.84852 0.00033 -0.00209 0.02658 0.02396 2.87248 D81 -1.35624 0.00025 -0.00240 0.02539 0.02278 -1.33345 D82 0.68365 0.00040 -0.00256 0.02702 0.02424 0.70789 D83 0.71765 -0.00089 -0.01227 -0.03526 -0.04539 0.67225 D84 -2.42461 -0.00131 -0.00968 -0.05971 -0.06709 -2.49171 D85 0.45795 -0.00011 -0.00049 0.00143 0.00107 0.45902 D86 2.57970 -0.00011 -0.00128 -0.00161 -0.00280 2.57691 D87 -1.59461 -0.00019 -0.00116 -0.00204 -0.00310 -1.59770 D88 -1.56938 0.00014 -0.00198 0.00291 0.00091 -1.56847 D89 0.55237 0.00013 -0.00278 -0.00013 -0.00295 0.54942 D90 2.66125 0.00006 -0.00266 -0.00057 -0.00326 2.65799 D91 2.57446 0.00000 -0.00119 0.00144 0.00024 2.57469 D92 -1.58698 -0.00000 -0.00198 -0.00160 -0.00363 -1.59061 D93 0.52190 -0.00008 -0.00186 -0.00204 -0.00393 0.51797 D94 -0.46093 -0.00025 0.00163 -0.00838 -0.00667 -0.46760 D95 1.60410 -0.00043 0.00342 -0.01132 -0.00793 1.59617 D96 -2.54533 -0.00041 0.00307 -0.01063 -0.00762 -2.55295 D97 -2.60212 0.00019 0.00187 -0.00194 0.00004 -2.60209 D98 -0.53709 0.00001 0.00367 -0.00488 -0.00123 -0.53832 D99 1.59666 0.00004 0.00332 -0.00419 -0.00092 1.59575 D100 1.59180 0.00010 0.00199 -0.00369 -0.00162 1.59018 D101 -2.62635 -0.00008 0.00378 -0.00664 -0.00288 -2.62923 D102 -0.49259 -0.00006 0.00343 -0.00594 -0.00257 -0.49517 D103 0.56955 0.00050 0.01989 0.05203 0.07281 0.64236 D104 3.11733 0.00039 0.00104 0.02702 0.02748 -3.13837 D105 -0.03834 0.00019 0.00585 0.02167 0.02713 -0.01121 D106 -0.06630 0.00030 -0.00848 0.00846 -0.00023 -0.06653 D107 3.06121 0.00010 -0.00368 0.00311 -0.00059 3.06063 D108 -2.85565 -0.00014 -0.00866 -0.03322 -0.04152 -2.89717 D109 1.34821 -0.00032 -0.00603 -0.03823 -0.04405 1.30416 D110 -0.72268 -0.00048 -0.00546 -0.03842 -0.04368 -0.76636 D111 0.32857 -0.00005 0.00098 -0.01437 -0.01328 0.31529 D112 -1.75076 -0.00023 0.00361 -0.01937 -0.01581 -1.76657 D113 2.46153 -0.00038 0.00418 -0.01956 -0.01544 2.44609 D114 -0.22531 -0.00048 0.01233 0.00108 0.01368 -0.21163 D115 1.85765 -0.00006 0.01623 0.01477 0.03119 1.88884 D116 -2.39068 -0.00003 0.01477 0.01403 0.02891 -2.36176 D117 2.93092 -0.00029 0.00737 0.00657 0.01396 2.94488 D118 -1.26930 0.00013 0.01127 0.02026 0.03147 -1.23783 D119 0.76555 0.00016 0.00980 0.01951 0.02920 0.79475 D120 -1.71242 -0.00077 -0.00572 -0.02275 -0.03036 -1.74278 D121 1.41300 -0.00098 -0.00019 -0.02879 -0.03066 1.38234 D122 0.40464 0.00059 -0.01117 -0.00895 -0.02020 0.38444 D123 2.54228 0.00031 -0.01160 -0.01795 -0.02961 2.51267 D124 -1.63014 0.00017 -0.01213 -0.02026 -0.03242 -1.66256 D125 -1.61212 -0.00013 -0.01289 -0.02549 -0.03844 -1.65057 D126 0.52551 -0.00041 -0.01332 -0.03450 -0.04785 0.47767 D127 2.63628 -0.00055 -0.01384 -0.03680 -0.05066 2.58562 D128 2.52522 -0.00026 -0.01230 -0.02738 -0.03969 2.48553 D129 -1.62033 -0.00053 -0.01273 -0.03638 -0.04909 -1.66942 D130 0.49044 -0.00067 -0.01325 -0.03869 -0.05190 0.43853 D131 -0.44145 -0.00041 0.00700 0.01328 0.02027 -0.42118 D132 1.58273 0.00024 0.00294 0.02314 0.02609 1.60882 D133 -2.54188 0.00018 0.00382 0.02127 0.02513 -2.51676 D134 -2.59220 -0.00031 0.00679 0.01937 0.02614 -2.56607 D135 -0.56802 0.00034 0.00272 0.02923 0.03195 -0.53607 D136 1.59055 0.00027 0.00360 0.02736 0.03099 1.62154 D137 1.59828 -0.00022 0.00712 0.02073 0.02784 1.62612 D138 -2.66072 0.00043 0.00306 0.03059 0.03366 -2.62706 D139 -0.50215 0.00037 0.00394 0.02872 0.03269 -0.46946 D140 0.11859 0.00020 -0.00945 -0.02703 -0.03652 0.08207 Item Value Threshold Converged? Maximum Force 0.005113 0.000450 NO RMS Force 0.000618 0.000300 NO Maximum Displacement 0.300227 0.001800 NO RMS Displacement 0.072300 0.001200 NO Predicted change in Energy=-1.116942D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.205930 -0.219488 0.125427 2 6 0 -0.063284 0.033061 1.630574 3 6 0 1.391437 0.130068 2.127916 4 6 0 1.467268 0.261457 3.665462 5 6 0 2.815318 -0.119971 4.336098 6 6 0 2.586178 -0.961532 5.612216 7 6 0 3.876049 -1.416039 6.300413 8 1 0 3.645281 -2.040713 7.166939 9 1 0 4.498759 -2.006272 5.620325 10 1 0 4.479725 -0.574567 6.655576 11 1 0 1.950768 -0.407705 6.313556 12 1 0 2.006540 -1.842689 5.316194 13 1 0 3.409275 -0.728015 3.649610 14 7 0 3.662798 1.054358 4.631446 15 6 0 4.900488 1.242768 4.127293 16 6 0 5.589370 2.361338 4.881580 17 6 0 4.433630 3.072041 5.604820 18 6 0 3.373133 1.966132 5.760237 19 1 0 3.477136 1.430191 6.709063 20 1 0 2.349212 2.341424 5.695275 21 1 0 4.722698 3.495491 6.566853 22 1 0 4.042915 3.885702 4.986900 23 1 0 6.300239 1.909238 5.584370 24 1 0 6.167829 2.990035 4.203082 25 8 0 5.427985 0.592373 3.196882 26 1 0 1.157051 1.265527 3.976734 27 1 0 0.699083 -0.414702 4.052373 28 1 0 1.915059 -0.781976 1.829859 29 7 0 2.121933 1.214421 1.419006 30 6 0 3.372243 1.106467 1.024883 31 6 0 3.850823 2.356964 0.340274 32 6 0 2.549506 3.149275 0.110977 33 6 0 1.574821 2.570131 1.155128 34 1 0 1.588616 3.132496 2.095762 35 1 0 0.546091 2.508935 0.806438 36 1 0 2.672160 4.226543 0.219308 37 1 0 2.170715 2.954312 -0.895476 38 1 0 4.558371 2.863538 1.011694 39 1 0 4.402806 2.110505 -0.568775 40 8 0 4.081905 0.044309 1.232605 41 1 0 -0.628349 0.922785 1.933813 42 1 0 -0.516868 -0.802770 2.172900 43 1 0 -1.257437 -0.358496 -0.136985 44 1 0 0.173368 0.608525 -0.482123 45 1 0 0.332436 -1.124061 -0.174800 46 1 0 4.739871 0.164700 2.084069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532838 0.000000 3 C 2.585291 1.540445 0.000000 4 C 3.944965 2.556468 1.545012 0.000000 5 C 5.183395 3.953433 2.639323 1.553215 0.000000 6 C 6.200915 4.884909 3.841789 2.556856 1.545706 7 C 7.498315 6.278984 5.096418 3.944513 2.581372 8 H 8.229919 6.978921 5.931598 4.722717 3.520192 9 H 7.451215 6.394469 5.139681 4.260754 2.835727 10 H 8.045141 6.801382 5.525735 4.326039 2.890829 11 H 6.555891 5.116738 4.256951 2.773797 2.177287 12 H 5.871444 4.624544 3.799373 2.728215 2.140670 13 H 5.074265 4.088326 2.668994 2.179610 1.092597 14 N 6.074038 4.892031 3.504434 2.526295 1.478006 15 C 6.650461 5.686479 4.189159 3.600453 2.499719 16 C 7.928881 6.924046 5.493985 4.783322 3.761623 17 C 7.898318 6.726981 5.477135 4.523251 3.797042 18 C 7.024080 5.709627 4.526809 3.305498 2.586727 19 H 7.722090 6.346464 5.198786 3.830015 2.910665 20 H 6.641553 5.260273 4.305053 3.037142 2.850103 21 H 8.921009 7.698110 6.490573 5.429077 4.656816 22 H 7.651091 6.555047 5.413771 4.638460 4.239806 23 H 8.755671 7.723145 6.261698 5.454814 4.221439 24 H 8.219070 7.361268 5.941351 5.461634 4.574840 25 O 6.467917 5.737612 4.201207 4.002044 2.937904 26 H 4.346901 2.917646 2.182276 1.096029 2.190569 27 H 4.034607 2.578140 2.116521 1.094075 2.155416 28 H 2.778503 2.148917 1.093089 2.158404 2.744075 29 N 3.024630 2.493099 1.487279 2.526518 3.281891 30 C 3.920523 3.649919 2.468528 3.363871 3.574697 31 C 4.810562 4.731345 3.768728 4.596669 4.813947 32 C 4.352149 4.341271 3.811139 4.705858 5.348857 33 C 3.466025 3.057149 2.633221 3.412231 4.346729 34 H 4.282337 3.542834 3.009067 3.274378 4.135510 35 H 2.910946 2.679643 2.849547 3.751499 4.951669 36 H 5.297113 5.201886 4.697248 5.389773 5.988375 37 H 4.094348 4.461545 4.210050 5.343076 6.102138 38 H 5.743613 5.454751 4.329813 4.834070 4.794916 39 H 5.210684 5.394336 4.501402 5.474041 5.617198 40 O 4.436323 4.164265 2.836822 3.578027 3.356025 41 H 2.180248 1.096750 2.178442 2.797780 4.326332 42 H 2.151521 1.094746 2.124579 2.701317 4.031017 43 H 1.092634 2.168774 3.519233 4.718788 6.054147 44 H 1.094801 2.202419 2.919746 4.358566 5.543091 45 H 1.094636 2.180573 2.827865 4.237348 5.246055 46 H 5.333369 4.826312 3.348900 3.635945 2.976000 6 7 8 9 10 6 C 0.000000 7 C 1.530999 0.000000 8 H 2.168754 1.092857 0.000000 9 H 2.179338 1.094835 1.766812 0.000000 10 H 2.196330 1.094826 1.762774 1.766886 0.000000 11 H 1.096517 2.173388 2.503268 3.086786 2.557430 12 H 1.095466 2.155407 2.479908 2.516031 3.085243 13 H 2.140990 2.778131 3.761712 2.589331 3.194565 14 N 2.486932 2.988945 4.001061 3.323277 2.723577 15 C 3.524197 3.583460 4.647175 3.598165 3.141968 16 C 4.538111 4.383736 5.327325 4.561929 3.605261 17 C 4.436536 4.575764 5.403884 5.078754 3.795255 18 C 3.035198 3.461762 4.255312 4.131174 2.912272 19 H 2.777989 2.902956 3.505010 3.746778 2.242119 20 H 3.312488 4.100726 4.800908 4.850632 3.736880 21 H 5.033996 4.991086 5.671903 5.587080 4.078269 22 H 5.099881 5.464579 6.327169 5.943431 4.782183 23 H 4.694289 4.176947 5.015520 4.310202 3.260527 24 H 5.516227 5.391155 6.360512 5.455039 4.644438 25 O 4.040337 4.009256 5.086504 3.672804 3.771407 26 H 3.110787 4.470261 5.224932 4.957123 4.647828 27 H 2.508637 4.018641 4.585250 4.407847 4.592982 28 H 3.845629 4.922740 5.750000 4.747846 5.468828 29 N 4.746926 5.815873 6.779027 5.802865 6.015092 30 C 5.092950 5.869248 6.906818 5.663591 5.979723 31 C 6.356502 7.054038 8.123125 6.880159 6.990882 32 C 6.867584 7.804546 8.827417 7.793085 7.773321 33 C 5.775909 6.903562 7.854206 7.030709 6.970116 34 H 5.488319 6.603076 7.530524 6.877384 6.549254 35 H 6.269098 7.528466 8.411910 7.693126 7.693755 36 H 7.483781 8.382597 9.407180 8.447214 8.230644 37 H 7.606345 8.590049 9.598288 8.513685 8.648867 38 H 6.299643 6.837463 7.922906 6.705078 6.609096 39 H 7.137380 7.739492 8.811794 7.433843 7.707579 40 O 4.736022 5.278037 6.305099 4.861146 5.472649 41 H 5.235884 6.695289 7.377793 6.961105 7.115443 42 H 4.634975 6.058893 6.617886 6.204005 6.716577 43 H 6.941926 8.301275 8.956215 8.306358 8.893852 44 H 6.740007 7.988210 8.807995 7.923765 8.419689 45 H 6.212513 7.387207 8.106560 7.191663 8.009743 46 H 4.284228 4.585029 5.647791 4.156484 4.638197 11 12 13 14 15 11 H 0.000000 12 H 1.748433 0.000000 13 H 3.053924 2.446970 0.000000 14 N 2.810368 3.406604 2.050642 0.000000 15 C 4.025501 4.394140 2.517119 1.349647 0.000000 16 C 4.791407 5.540704 3.976766 2.341462 1.514828 17 C 4.333075 5.488956 4.394608 2.369111 2.397349 18 C 2.822124 4.070855 3.422643 1.479664 2.350016 19 H 2.421588 3.848958 3.744692 2.119484 2.954081 20 H 2.845829 4.215202 3.837960 2.124566 3.189769 21 H 4.794028 6.118646 5.298433 3.290641 3.325330 22 H 4.956858 6.088490 4.845228 2.878775 2.908514 23 H 4.981751 5.708303 4.365327 2.931720 2.127571 24 H 5.812258 6.473837 4.662601 3.194608 2.159823 25 O 4.775443 4.703966 2.454298 2.321054 1.251772 26 H 2.981682 3.489525 3.025513 2.598462 3.746533 27 H 2.584514 2.312106 2.757812 3.358135 4.517149 28 H 4.499432 3.645272 2.355225 3.778307 4.276749 29 N 5.159187 4.954524 3.225818 3.566463 3.880205 30 C 5.681845 5.383123 3.202481 3.618623 3.461078 31 C 6.850818 6.767440 4.545742 4.488462 4.084697 32 C 7.175136 7.232482 5.319258 5.105168 5.029183 33 C 5.968101 6.080611 4.523873 4.329203 4.653571 34 H 5.518511 5.941238 4.542333 3.879508 4.320496 35 H 6.388134 6.434861 5.172939 5.143961 5.620679 36 H 7.690027 7.953419 6.071076 5.523684 5.398213 37 H 7.957491 7.850032 5.979245 6.031832 5.967349 38 H 6.753545 6.869434 4.601986 4.144609 3.528583 39 H 7.727894 7.483494 5.180644 5.357738 4.801428 40 O 5.528303 4.954150 2.625039 3.570431 3.238148 41 H 5.253970 5.102057 4.687377 5.070352 5.956659 42 H 4.836355 4.162849 4.195337 5.192588 6.111598 43 H 7.204476 6.526372 6.021050 6.995913 7.659514 44 H 7.097403 6.556634 5.415593 6.206728 6.632846 45 H 6.725394 5.785331 4.924418 6.239937 6.706488 46 H 5.098559 4.684799 2.240166 2.905290 2.315771 16 17 18 19 20 16 C 0.000000 17 C 1.537501 0.000000 18 C 2.416595 1.540079 0.000000 19 H 2.944191 2.197704 1.094678 0.000000 20 H 3.340826 2.210606 1.092464 1.769273 0.000000 21 H 2.208521 1.090127 2.193376 2.416012 2.779380 22 H 2.174005 1.093859 2.175180 3.052128 2.399004 23 H 1.097107 2.199264 2.932937 3.076415 3.976142 24 H 1.090979 2.231377 3.359083 3.994106 4.150804 25 O 2.448161 3.596619 3.560958 4.104043 4.333589 26 H 4.654567 4.080457 2.929633 3.588249 2.352060 27 H 5.684091 5.339880 3.966827 4.263709 3.608087 28 H 5.717865 5.953737 5.012579 5.580358 4.988543 29 N 5.032689 5.129887 4.580050 5.465148 4.428123 30 C 4.622171 5.095669 4.812754 5.694357 4.938043 31 C 4.862718 5.344759 5.454992 6.446707 5.561575 32 C 5.711416 5.808459 5.830294 6.881169 5.645983 33 C 5.481482 5.312670 4.980539 5.980340 4.611391 34 H 4.935737 4.517881 4.239491 5.267533 3.763084 35 H 6.485617 6.201170 5.729478 6.678001 5.213447 36 H 5.807399 5.782681 6.025174 7.112278 5.800361 37 H 6.738931 6.883930 6.835263 7.865030 6.621593 38 H 4.036234 4.599548 4.975820 5.973573 5.204702 39 H 5.583657 6.248102 6.413849 7.367945 6.596127 40 O 4.577783 5.329835 4.969428 5.681374 5.309839 41 H 7.029850 6.612051 5.633999 6.317870 5.002700 42 H 7.391526 7.162378 5.972261 6.443210 5.523359 43 H 8.914160 8.782092 7.850050 8.513751 7.369718 44 H 7.821428 7.827491 7.144833 7.956329 6.774768 45 H 8.083956 8.235962 7.349815 7.987547 7.108780 46 H 3.656903 4.576255 4.315941 4.958482 4.847081 21 22 23 24 25 21 H 0.000000 22 H 1.763695 0.000000 23 H 2.443380 3.059231 0.000000 24 H 2.816256 2.435538 1.758867 0.000000 25 O 4.503580 3.996073 2.862702 2.703441 0.000000 26 H 4.939160 4.026657 5.426900 5.304060 4.393425 27 H 6.148309 5.527028 6.254652 6.443767 4.910049 28 H 6.972709 6.023446 6.369363 6.160057 4.012261 29 N 6.202225 4.853430 5.940646 5.222371 3.804966 30 C 6.184221 4.885849 5.477821 4.632934 3.034460 31 C 6.389577 4.895414 5.805226 4.548691 3.709641 32 C 6.820628 5.152399 6.750091 5.464699 4.934187 33 C 6.328680 4.743911 6.510341 5.528297 4.788232 34 H 5.472193 3.866469 5.988835 5.042845 4.733439 35 H 7.183294 5.621345 7.503232 6.585786 5.763707 36 H 6.710475 4.972432 6.878718 5.442344 5.446808 37 H 7.905178 6.242993 7.754583 6.478695 5.738986 38 H 5.593403 4.136759 4.985394 3.576495 3.269474 39 H 7.275830 5.843489 6.442201 5.163284 4.187587 40 O 6.385568 5.371458 5.228463 4.674625 2.443500 41 H 7.531108 6.318301 7.893351 7.457287 6.195458 42 H 8.076814 7.119830 8.091110 7.949351 6.191626 43 H 9.775309 8.506535 9.746537 9.229486 7.530849 44 H 8.872375 7.458116 8.719676 7.972220 6.414541 45 H 9.277098 8.093734 8.830833 8.375168 6.346574 46 H 5.584785 4.770538 4.210733 3.809436 1.376502 26 27 28 29 30 26 H 0.000000 27 H 1.743165 0.000000 28 H 3.062011 2.559894 0.000000 29 N 2.734151 3.407810 2.048706 0.000000 30 C 3.694022 4.315720 2.517457 1.315394 0.000000 31 C 4.655264 5.603149 3.977309 2.336263 1.503819 32 C 4.520123 5.626776 4.337259 2.374325 2.384363 33 C 3.136556 4.250903 3.436226 1.485568 2.321638 34 H 2.685122 4.147555 3.937050 2.102722 2.903945 35 H 3.459785 4.371173 3.708310 2.129386 3.162557 36 H 5.018109 6.334554 5.315293 3.288602 3.297566 37 H 5.255277 6.164184 4.631701 2.895933 2.923351 38 H 4.786865 5.906496 4.576709 2.970138 2.119993 39 H 5.648943 6.438109 4.506526 3.155411 2.147067 40 O 4.192420 4.427784 2.394720 2.290284 1.294198 41 H 2.734712 2.835356 3.063648 2.813206 4.106656 42 H 3.214603 2.271905 2.456090 3.405977 4.481998 43 H 5.038837 4.624051 3.756666 4.039222 4.992994 44 H 4.613099 4.678143 3.211268 2.788961 3.570969 45 H 4.860591 4.301931 2.576892 3.348285 3.956630 46 H 4.198881 4.531876 2.990047 2.897899 1.969570 31 32 33 34 35 31 C 0.000000 32 C 1.540701 0.000000 33 C 2.426852 1.541321 0.000000 34 H 2.966608 2.205212 1.096009 0.000000 35 H 3.340906 2.215259 1.087940 1.771452 0.000000 36 H 2.213415 1.089626 2.196273 2.427362 2.795544 37 H 2.169485 1.092905 2.169714 3.052554 2.394634 38 H 1.099112 2.220017 3.001372 3.172852 4.033146 39 H 1.091694 2.230656 3.343739 4.007977 4.113904 40 O 2.489584 3.639659 3.559670 4.061826 4.331049 41 H 4.965804 4.287044 2.859030 3.134324 2.272917 42 H 5.693782 5.410437 4.097252 4.463780 3.736909 43 H 5.804809 5.182544 4.274119 5.027146 3.516379 44 H 4.154160 3.528911 2.914199 3.875415 2.326128 45 H 4.976131 4.822704 4.118165 4.985150 3.769236 46 H 2.938920 4.195054 4.082471 4.328782 4.971475 36 37 38 39 40 36 H 0.000000 37 H 1.764302 0.000000 38 H 2.458344 3.057195 0.000000 39 H 2.844965 2.408521 1.757595 0.000000 40 O 4.528271 4.080379 2.867730 2.759912 0.000000 41 H 4.974706 4.468415 5.614169 5.743356 4.842510 42 H 6.267408 5.545601 6.367751 6.340910 4.769739 43 H 6.049071 4.827238 6.747191 6.190376 5.526898 44 H 4.452642 3.108532 5.152167 4.489053 4.305264 45 H 5.853084 4.531199 5.930197 5.213976 4.171857 46 H 4.924564 4.822881 2.909752 3.307166 1.082776 41 42 43 44 45 41 H 0.000000 42 H 1.745603 0.000000 43 H 2.515081 2.466047 0.000000 44 H 2.564810 3.085016 1.761094 0.000000 45 H 3.091752 2.517188 1.764998 1.766807 0.000000 46 H 5.423564 5.345763 6.416737 5.256926 5.117506 46 46 H 0.000000 Stoichiometry C15H27N2O2(1+) Framework group C1[X(C15H27N2O2)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.040004 1.869086 0.072932 2 6 0 -2.684041 2.089809 -0.606951 3 6 0 -1.525698 1.272413 -0.004392 4 6 0 -0.169404 1.631393 -0.651432 5 6 0 1.108710 1.276343 0.156555 6 6 0 2.135243 2.431184 0.114367 7 6 0 3.402820 2.170069 0.932308 8 1 0 4.064607 3.039025 0.896402 9 1 0 3.161464 1.978037 1.982801 10 1 0 3.970908 1.311008 0.560915 11 1 0 2.390347 2.663885 -0.926364 12 1 0 1.632269 3.322563 0.504887 13 1 0 0.848223 1.112854 1.204976 14 7 0 1.731472 0.009248 -0.280641 15 6 0 1.912698 -1.062596 0.519268 16 6 0 2.853589 -2.041788 -0.152009 17 6 0 2.856753 -1.587658 -1.620908 18 6 0 2.511269 -0.089332 -1.534277 19 1 0 3.408543 0.533977 -1.465675 20 1 0 1.919009 0.264069 -2.381516 21 1 0 3.810055 -1.756227 -2.122083 22 1 0 2.085618 -2.121004 -2.184309 23 1 0 3.841156 -1.937593 0.314358 24 1 0 2.529215 -3.070049 0.014414 25 8 0 1.410644 -1.233727 1.653106 26 1 0 -0.109021 1.214575 -1.663311 27 1 0 -0.189665 2.717275 -0.783528 28 1 0 -1.471586 1.494736 1.064480 29 7 0 -1.822668 -0.183997 -0.056142 30 6 0 -1.525188 -1.017811 0.916751 31 6 0 -1.936923 -2.426527 0.588938 32 6 0 -2.832106 -2.248700 -0.652346 33 6 0 -2.395362 -0.888852 -1.231776 34 1 0 -1.606609 -0.990653 -1.985925 35 1 0 -3.212283 -0.315089 -1.664268 36 1 0 -2.731646 -3.054213 -1.379217 37 1 0 -3.880627 -2.200463 -0.347851 38 1 0 -1.026851 -3.010315 0.391433 39 1 0 -2.428762 -2.892499 1.444953 40 8 0 -0.933710 -0.641088 2.004494 41 1 0 -2.753486 1.910928 -1.686784 42 1 0 -2.403369 3.142582 -0.500371 43 1 0 -4.790137 2.540317 -0.352036 44 1 0 -4.413994 0.847142 -0.046869 45 1 0 -3.980694 2.076181 1.146162 46 1 0 0.126089 -0.861478 1.978848 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5177053 0.2954775 0.2374613 Standard basis: 6-31G(d) (6D, 7F) There are 339 symmetry adapted cartesian basis functions of A symmetry. There are 339 symmetry adapted basis functions of A symmetry. 339 basis functions, 640 primitive gaussians, 339 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1647.1514665225 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 339 RedAO= T EigKep= 2.32D-03 NBF= 339 NBsUse= 339 1.00D-06 EigRej= -1.00D+00 NBFU= 339 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134864/Gau-1891055.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999906 -0.007825 -0.000779 -0.011194 Ang= -1.57 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -847.639103043 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000258590 -0.000029915 0.000649425 2 6 0.000849675 -0.000251704 -0.001100865 3 6 -0.001066681 -0.000264395 -0.000541648 4 6 0.000386619 0.001275420 0.000037900 5 6 0.000662921 -0.001213506 0.000528885 6 6 0.001778066 0.000920592 0.000357107 7 6 -0.000350827 -0.000672225 -0.000765963 8 1 -0.000156243 -0.000560321 0.000607512 9 1 0.000536674 -0.000483331 -0.000325733 10 1 0.000142637 0.000069161 0.000333785 11 1 -0.000672494 0.000668766 0.000564483 12 1 -0.000434218 -0.000374852 -0.000755989 13 1 -0.000579045 -0.000458687 -0.000898268 14 7 -0.000595590 0.001257657 0.000168293 15 6 -0.002646363 -0.000911193 0.004007849 16 6 -0.000295948 -0.000421330 -0.000104351 17 6 0.000213757 -0.000765672 -0.000218835 18 6 0.000786777 0.000560718 -0.002064136 19 1 -0.000012376 -0.000226137 0.000363395 20 1 -0.000823630 0.000287050 -0.000004015 21 1 0.000339040 0.000462427 0.000884915 22 1 -0.000347432 0.000426897 -0.000451866 23 1 0.000420787 -0.000646193 0.000070794 24 1 0.000486081 0.000847347 -0.000499964 25 8 0.002476100 0.000618582 -0.002873825 26 1 -0.000371872 0.000703468 -0.000079054 27 1 -0.000176613 -0.000391985 0.000892188 28 1 0.000239768 -0.000844564 0.000160481 29 7 -0.000775527 0.000511210 -0.000395435 30 6 0.001875424 -0.001728139 -0.000053063 31 6 0.000096012 0.000350469 0.001402487 32 6 0.000207551 -0.001333616 0.000053007 33 6 0.001482177 -0.000479500 0.001517458 34 1 -0.000699073 0.000316871 0.000277050 35 1 -0.000870580 -0.000243760 -0.000805954 36 1 0.000289263 0.001068003 0.000337600 37 1 -0.000323722 0.000105022 -0.000591558 38 1 0.000024852 0.000353583 -0.000209709 39 1 0.000629304 -0.000482044 -0.000914241 40 8 -0.003290073 0.000492277 -0.001376245 41 1 -0.000324061 0.000688203 0.000156345 42 1 -0.000259946 -0.000597422 0.000451559 43 1 -0.000888667 -0.000066414 -0.000089856 44 1 0.000422460 0.000544178 -0.000263577 45 1 0.000398659 -0.000643033 -0.000184131 46 1 0.000957786 0.001562035 0.001745761 ------------------------------------------------------------------- Cartesian Forces: Max 0.004007849 RMS 0.000917088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002631761 RMS 0.000508608 Search for a local minimum. Step number 9 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 DE= -1.02D-03 DEPred=-1.12D-03 R= 9.17D-01 TightC=F SS= 1.41D+00 RLast= 4.81D-01 DXNew= 2.0182D+00 1.4439D+00 Trust test= 9.17D-01 RLast= 4.81D-01 DXMaxT set to 1.44D+00 ITU= 1 1 -1 1 1 0 0 1 0 Eigenvalues --- 0.00223 0.00257 0.00293 0.00307 0.00316 Eigenvalues --- 0.00384 0.00425 0.00453 0.00697 0.00929 Eigenvalues --- 0.00963 0.01186 0.01459 0.01495 0.01683 Eigenvalues --- 0.02384 0.02961 0.03209 0.03213 0.03336 Eigenvalues --- 0.03384 0.03448 0.03551 0.03662 0.04146 Eigenvalues --- 0.04379 0.04647 0.04730 0.04742 0.04874 Eigenvalues --- 0.04883 0.05184 0.05212 0.05274 0.05303 Eigenvalues --- 0.05421 0.05485 0.05529 0.05560 0.05575 Eigenvalues --- 0.05683 0.05877 0.05993 0.06241 0.06412 Eigenvalues --- 0.06787 0.06843 0.06957 0.07249 0.07965 Eigenvalues --- 0.08256 0.08380 0.08441 0.08461 0.08527 Eigenvalues --- 0.08575 0.08631 0.09073 0.09442 0.09533 Eigenvalues --- 0.10884 0.10982 0.11834 0.12419 0.12474 Eigenvalues --- 0.14015 0.15817 0.15971 0.15997 0.16000 Eigenvalues --- 0.16003 0.16020 0.16026 0.16944 0.17878 Eigenvalues --- 0.19275 0.21407 0.21715 0.21919 0.22246 Eigenvalues --- 0.22623 0.23039 0.23356 0.23614 0.24059 Eigenvalues --- 0.27540 0.27562 0.27708 0.27849 0.27912 Eigenvalues --- 0.27923 0.28162 0.28332 0.28871 0.28945 Eigenvalues --- 0.29820 0.29894 0.31870 0.31883 0.31918 Eigenvalues --- 0.31932 0.31969 0.31979 0.31995 0.32010 Eigenvalues --- 0.32013 0.32026 0.32045 0.32052 0.32061 Eigenvalues --- 0.32070 0.32092 0.32106 0.32137 0.32149 Eigenvalues --- 0.32164 0.32174 0.32205 0.32215 0.32285 Eigenvalues --- 0.32303 0.32436 0.32671 0.35632 0.36049 Eigenvalues --- 0.36455 0.36932 0.38433 0.44275 0.45404 Eigenvalues --- 0.81131 0.97126 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 RFO step: Lambda=-1.30947760D-03. DidBck=F Rises=F RFO-DIIS coefs: 1.50561 -0.50561 Iteration 1 RMS(Cart)= 0.08680317 RMS(Int)= 0.00194327 Iteration 2 RMS(Cart)= 0.00374644 RMS(Int)= 0.00032184 Iteration 3 RMS(Cart)= 0.00000511 RMS(Int)= 0.00032183 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89664 -0.00009 0.00061 -0.00012 0.00049 2.89714 R2 2.06478 0.00089 -0.00063 0.00332 0.00269 2.06747 R3 2.06887 0.00071 -0.00040 0.00281 0.00241 2.07129 R4 2.06856 0.00078 -0.00060 0.00288 0.00228 2.07084 R5 2.91102 -0.00029 -0.00082 -0.00198 -0.00280 2.90822 R6 2.07256 0.00077 -0.00070 0.00275 0.00205 2.07460 R7 2.06877 0.00079 -0.00104 0.00275 0.00171 2.07048 R8 2.91965 0.00108 0.00081 0.00261 0.00311 2.92276 R9 2.06564 0.00078 -0.00091 0.00270 0.00179 2.06743 R10 2.81055 0.00029 0.00122 0.00141 0.00218 2.81273 R11 2.93515 0.00055 0.00205 0.00247 0.00379 2.93895 R12 2.07120 0.00073 -0.00022 0.00283 0.00261 2.07380 R13 2.06750 0.00068 -0.00181 0.00174 -0.00006 2.06744 R14 2.92096 0.00012 -0.00040 -0.00040 -0.00080 2.92017 R15 2.06471 0.00050 -0.00214 0.00108 -0.00106 2.06365 R16 2.79303 0.00123 -0.00117 0.00156 0.00059 2.79362 R17 2.89317 0.00057 0.00001 0.00211 0.00212 2.89529 R18 2.07212 0.00109 -0.00061 0.00386 0.00325 2.07536 R19 2.07013 0.00074 -0.00119 0.00243 0.00124 2.07137 R20 2.06520 0.00084 -0.00069 0.00311 0.00242 2.06762 R21 2.06894 0.00077 -0.00028 0.00297 0.00270 2.07163 R22 2.06892 0.00024 0.00006 0.00168 0.00174 2.07066 R23 2.55046 -0.00047 0.00243 -0.00030 0.00201 2.55248 R24 2.79616 -0.00041 -0.00154 -0.00299 -0.00450 2.79166 R25 2.86261 -0.00027 0.00013 -0.00133 -0.00116 2.86145 R26 2.36551 0.00164 -0.00140 0.00036 -0.00130 2.36421 R27 2.90546 -0.00026 -0.00037 -0.00071 -0.00102 2.90444 R28 2.07323 0.00058 -0.00081 0.00210 0.00129 2.07452 R29 2.06165 0.00106 -0.00096 0.00379 0.00282 2.06447 R30 2.91033 0.00008 0.00055 0.00117 0.00154 2.91186 R31 2.06004 0.00105 -0.00113 0.00362 0.00248 2.06253 R32 2.06709 0.00070 -0.00101 0.00242 0.00141 2.06850 R33 2.06864 0.00042 -0.00042 0.00176 0.00134 2.06998 R34 2.06446 0.00087 -0.00097 0.00300 0.00202 2.06648 R35 2.60121 -0.00082 0.00564 -0.00829 -0.00234 2.59887 R36 2.48574 0.00066 -0.00113 0.00149 0.00072 2.48645 R37 2.80732 -0.00054 0.00196 -0.00085 0.00103 2.80835 R38 2.84181 0.00001 -0.00170 -0.00149 -0.00313 2.83868 R39 2.44568 -0.00263 0.00319 -0.00292 0.00114 2.44682 R40 2.91150 0.00004 0.00110 0.00051 0.00168 2.91318 R41 2.07702 0.00005 -0.00107 0.00008 -0.00098 2.07604 R42 2.06300 0.00119 -0.00080 0.00426 0.00345 2.06645 R43 2.91267 0.00046 0.00018 0.00233 0.00248 2.91516 R44 2.05909 0.00112 -0.00115 0.00386 0.00270 2.06179 R45 2.06529 0.00064 -0.00117 0.00217 0.00100 2.06629 R46 2.07116 0.00039 -0.00022 0.00173 0.00151 2.07267 R47 2.05591 0.00109 -0.00151 0.00351 0.00200 2.05790 R48 2.04615 0.00143 -0.00743 0.00664 -0.00035 2.04580 A1 1.92447 -0.00012 0.00006 -0.00056 -0.00050 1.92397 A2 1.96933 -0.00020 0.00143 -0.00097 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-0.00001 0.00217 0.00884 0.01101 -1.02054 D3 0.98846 0.00010 0.00401 0.01198 0.01599 1.00445 D4 -1.13122 0.00007 0.00657 0.01305 0.01962 -1.11159 D5 1.06080 0.00001 0.00375 0.01008 0.01383 1.07463 D6 3.08080 0.00012 0.00559 0.01323 0.01882 3.09962 D7 0.97938 0.00001 0.00572 0.01133 0.01705 0.99644 D8 -3.11179 -0.00005 0.00290 0.00836 0.01126 -3.10053 D9 -1.09178 0.00006 0.00474 0.01151 0.01625 -1.07553 D10 -3.05484 0.00002 0.00190 0.02413 0.02613 -3.02871 D11 -0.96788 0.00004 0.00815 0.02454 0.03277 -0.93511 D12 1.01302 0.00026 0.00497 0.02705 0.03186 1.04488 D13 1.03019 0.00001 0.00352 0.02563 0.02924 1.05943 D14 3.11715 0.00003 0.00976 0.02605 0.03588 -3.13016 D15 -1.18513 0.00025 0.00659 0.02856 0.03497 -1.15016 D16 -0.95860 -0.00003 0.00249 0.02402 0.02661 -0.93199 D17 1.12835 -0.00002 0.00874 0.02444 0.03325 1.16161 D18 3.10925 0.00020 0.00556 0.02695 0.03235 -3.14158 D19 2.78270 -0.00040 -0.00533 -0.02397 -0.02892 2.75378 D20 -1.28279 0.00005 -0.01622 -0.02337 -0.03945 -1.32224 D21 0.69595 0.00024 -0.01745 -0.01717 -0.03435 0.66160 D22 0.70009 -0.00032 -0.00913 -0.02564 -0.03439 0.66569 D23 2.91778 0.00013 -0.02001 -0.02503 -0.04493 2.87285 D24 -1.38666 0.00032 -0.02124 -0.01884 -0.03983 -1.42649 D25 -1.30414 -0.00042 -0.00792 -0.02064 -0.02772 -1.33186 D26 0.91355 0.00004 -0.01880 -0.02004 -0.03825 0.87530 D27 2.89230 0.00023 -0.02003 -0.01384 -0.03315 2.85915 D28 -2.44764 0.00060 -0.03282 -0.01645 -0.04900 -2.49664 D29 0.77273 0.00059 -0.01697 -0.00237 -0.01923 0.75350 D30 1.62933 0.00004 -0.03120 -0.02511 -0.05617 1.57316 D31 -1.43349 0.00003 -0.01536 -0.01104 -0.02640 -1.45989 D32 -0.42194 0.00031 -0.03419 -0.01686 -0.05074 -0.47268 D33 2.79842 0.00031 -0.01834 -0.00278 -0.02096 2.77746 D34 -2.38473 0.00098 0.03535 0.06976 0.10553 -2.27920 D35 -0.31732 0.00020 0.03884 0.05729 0.09662 -0.22070 D36 1.71613 0.00064 0.03322 0.05455 0.08840 1.80453 D37 1.68147 0.00065 0.04853 0.07272 0.12162 1.80309 D38 -2.53430 -0.00014 0.05203 0.06025 0.11271 -2.42159 D39 -0.50085 0.00030 0.04641 0.05751 0.10449 -0.39636 D40 -0.32045 0.00069 0.04626 0.06726 0.11359 -0.20686 D41 1.74696 -0.00010 0.04975 0.05479 0.10468 1.85164 D42 -2.50278 0.00034 0.04413 0.05205 0.09646 -2.40631 D43 3.10612 -0.00104 0.04704 -0.11924 -0.07226 3.03386 D44 -1.00080 -0.00013 0.03838 -0.10106 -0.06273 -1.06353 D45 0.99627 -0.00057 0.03977 -0.10707 -0.06734 0.92893 D46 1.01294 -0.00028 0.04079 -0.10286 -0.06196 0.95098 D47 -3.09399 0.00062 0.03213 -0.08468 -0.05243 3.13677 D48 -1.09691 0.00018 0.03352 -0.09068 -0.05704 -1.15395 D49 -0.97304 -0.00127 0.05196 -0.10968 -0.05780 -1.03084 D50 1.20322 -0.00037 0.04330 -0.09149 -0.04826 1.15495 D51 -3.08289 -0.00081 0.04469 -0.09750 -0.05288 -3.13577 D52 -2.09560 -0.00043 -0.01662 -0.02547 -0.04135 -2.13695 D53 1.31483 -0.00046 0.00432 -0.03455 -0.02932 1.28551 D54 2.00009 -0.00034 -0.02150 -0.03786 -0.05899 1.94111 D55 -0.87266 -0.00037 -0.00057 -0.04694 -0.04696 -0.91962 D56 -0.01228 -0.00060 -0.01512 -0.03794 -0.05266 -0.06494 D57 -2.88504 -0.00063 0.00581 -0.04701 -0.04063 -2.92567 D58 -3.09818 0.00047 0.00553 0.02669 0.03223 -3.06595 D59 -1.01358 0.00038 0.00677 0.02583 0.03262 -0.98097 D60 1.09262 0.00055 0.00616 0.02889 0.03506 1.12768 D61 1.01540 -0.00014 0.01380 0.01140 0.02519 1.04058 D62 3.09999 -0.00023 0.01505 0.01054 0.02557 3.12557 D63 -1.07699 -0.00006 0.01444 0.01360 0.02802 -1.04898 D64 -1.00906 -0.00016 0.01047 0.01018 0.02065 -0.98841 D65 1.07553 -0.00025 0.01171 0.00932 0.02104 1.09657 D66 -3.10145 -0.00007 0.01110 0.01238 0.02348 -3.07797 D67 -2.91236 0.00009 0.01398 -0.00153 0.01311 -2.89925 D68 0.20960 0.00038 0.00435 0.01103 0.01628 0.22588 D69 -0.01662 0.00022 -0.00516 0.00760 0.00284 -0.01377 D70 3.10535 0.00051 -0.01479 0.02016 0.00601 3.11136 D71 -3.06765 -0.00003 -0.01371 -0.00286 -0.01696 -3.08461 D72 1.12756 -0.00001 -0.01370 -0.00219 -0.01605 1.11151 D73 -0.95077 0.00015 -0.01432 -0.00015 -0.01460 -0.96537 D74 0.31356 -0.00025 0.00524 -0.01113 -0.00620 0.30737 D75 -1.77441 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2.44875 D129 -1.66942 -0.00011 -0.02482 -0.02011 -0.04491 -1.71432 D130 0.43853 -0.00015 -0.02624 -0.02167 -0.04790 0.39063 D131 -0.42118 -0.00009 0.01025 0.01271 0.02301 -0.39817 D132 1.60882 0.00018 0.01319 0.02375 0.03696 1.64578 D133 -2.51676 0.00011 0.01270 0.02105 0.03379 -2.48296 D134 -2.56607 -0.00007 0.01321 0.01589 0.02913 -2.53694 D135 -0.53607 0.00020 0.01616 0.02694 0.04308 -0.49299 D136 1.62154 0.00013 0.01567 0.02423 0.03991 1.66145 D137 1.62612 -0.00001 0.01408 0.01764 0.03176 1.65788 D138 -2.62706 0.00026 0.01702 0.02868 0.04571 -2.58135 D139 -0.46946 0.00019 0.01653 0.02598 0.04255 -0.42691 D140 0.08207 0.00059 -0.01846 0.02731 0.00926 0.09133 Item Value Threshold Converged? Maximum Force 0.002632 0.000450 NO RMS Force 0.000509 0.000300 NO Maximum Displacement 0.411496 0.001800 NO RMS Displacement 0.087717 0.001200 NO Predicted change in Energy=-8.066194D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.232963 -0.311811 0.171266 2 6 0 -0.092423 0.043390 1.656013 3 6 0 1.361868 0.156622 2.146548 4 6 0 1.458185 0.357498 3.677080 5 6 0 2.813305 -0.047671 4.323768 6 6 0 2.607249 -0.956452 5.556473 7 6 0 3.903194 -1.514337 6.153702 8 1 0 3.678639 -2.206489 6.970794 9 1 0 4.483156 -2.063185 5.402571 10 1 0 4.547265 -0.727011 6.561074 11 1 0 2.024871 -0.422356 6.319165 12 1 0 1.975824 -1.788819 5.224881 13 1 0 3.398649 -0.621039 3.601847 14 7 0 3.665016 1.113683 4.657342 15 6 0 4.917703 1.293854 4.185388 16 6 0 5.611642 2.380011 4.980089 17 6 0 4.454456 3.092063 5.698527 18 6 0 3.367756 2.004156 5.797980 19 1 0 3.438004 1.441601 6.735248 20 1 0 2.352717 2.403461 5.720061 21 1 0 4.733731 3.480664 6.679465 22 1 0 4.092529 3.932317 5.097580 23 1 0 6.302002 1.893545 5.681441 24 1 0 6.213032 3.018935 4.329241 25 8 0 5.460122 0.664874 3.249770 26 1 0 1.194772 1.390118 3.939028 27 1 0 0.671785 -0.264517 4.114802 28 1 0 1.882201 -0.768768 1.882303 29 7 0 2.095276 1.210955 1.394265 30 6 0 3.361007 1.103567 1.051263 31 6 0 3.860468 2.331046 0.343926 32 6 0 2.564839 3.112679 0.049141 33 6 0 1.542640 2.548763 1.057521 34 1 0 1.482452 3.145502 1.975819 35 1 0 0.538826 2.450993 0.646777 36 1 0 2.680330 4.192334 0.155948 37 1 0 2.233387 2.911116 -0.973164 38 1 0 4.556868 2.862433 1.006921 39 1 0 4.431192 2.044439 -0.543721 40 8 0 4.075603 0.058433 1.322476 41 1 0 -0.643049 0.962626 1.894873 42 1 0 -0.558659 -0.746977 2.254671 43 1 0 -1.287881 -0.439803 -0.088990 44 1 0 0.176354 0.459191 -0.491609 45 1 0 0.282147 -1.251489 -0.057935 46 1 0 4.732934 0.235969 2.164142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533099 0.000000 3 C 2.581599 1.538964 0.000000 4 C 3.949517 2.566664 1.546660 0.000000 5 C 5.156820 3.945690 2.624631 1.555223 0.000000 6 C 6.122321 4.847835 3.797038 2.564943 1.545285 7 C 7.371798 6.214554 5.030678 3.951645 2.586045 8 H 8.069945 6.894183 5.850220 4.727896 3.523641 9 H 7.257798 6.277761 5.027093 4.241164 2.830992 10 H 7.990783 6.795576 5.515034 4.363026 2.910955 11 H 6.550320 5.142455 4.264448 2.812458 2.177987 12 H 5.709581 4.513475 3.692941 2.696352 2.131895 13 H 5.005308 4.051582 2.621283 2.174534 1.092039 14 N 6.111559 4.926647 3.539003 2.530382 1.478319 15 C 6.724634 5.750023 4.253719 3.619862 2.499465 16 C 8.033063 7.003260 5.570726 4.799958 3.762325 17 C 8.006801 6.805178 5.549546 4.532299 3.800167 18 C 7.070275 5.742242 4.557403 3.294869 2.586641 19 H 7.722455 6.341730 5.197853 3.800967 2.902312 20 H 6.696833 5.297654 4.335904 3.026536 2.858291 21 H 9.022614 7.767992 6.554849 5.431177 4.656876 22 H 7.809678 6.669481 5.515521 4.662287 4.251530 23 H 8.827876 7.779192 6.318013 5.462552 4.216942 24 H 8.362624 7.467181 6.040760 5.487908 4.578455 25 O 6.545404 5.810083 4.274471 4.036406 2.943948 26 H 4.373902 2.946644 2.182297 1.097409 2.198843 27 H 4.046268 2.593158 2.127815 1.094042 2.162590 28 H 2.758691 2.147079 1.094037 2.160900 2.710661 29 N 3.038953 2.493541 1.488434 2.519032 3.268286 30 C 3.961605 3.662770 2.468382 3.327502 3.512067 31 C 4.875520 4.751873 3.771017 4.558045 4.753313 32 C 4.423771 4.366191 3.818970 4.688033 5.321840 33 C 3.481537 3.050987 2.634578 3.416265 4.361700 34 H 4.260525 3.493653 2.996180 3.266167 4.180955 35 H 2.907723 2.685812 2.861966 3.796140 4.993680 36 H 5.364218 5.210767 4.689115 5.347707 5.946935 37 H 4.216617 4.532749 4.251986 5.361592 6.094933 38 H 5.806602 5.475786 4.339146 4.796487 4.744490 39 H 5.274227 5.413513 4.496905 5.431363 5.539578 40 O 4.475054 4.181377 2.837797 3.533338 3.257669 41 H 2.182471 1.097833 2.175472 2.820926 4.343571 42 H 2.153142 1.095649 2.125231 2.703844 4.017503 43 H 1.094060 2.169707 3.517745 4.728621 6.037046 44 H 1.096079 2.203953 2.908069 4.362499 5.513463 45 H 1.095840 2.180512 2.829898 4.233467 5.201467 46 H 5.378824 4.855858 3.372045 3.609395 2.903345 6 7 8 9 10 6 C 0.000000 7 C 1.532120 0.000000 8 H 2.170431 1.094138 0.000000 9 H 2.183477 1.096261 1.768363 0.000000 10 H 2.196709 1.095748 1.763871 1.769633 0.000000 11 H 1.098235 2.178967 2.518472 3.094452 2.552216 12 H 1.096122 2.157036 2.474316 2.528550 3.086285 13 H 2.135271 2.750366 3.733879 2.549225 3.176095 14 N 2.492543 3.033531 4.046701 3.364106 2.791185 15 C 3.504562 3.576231 4.641785 3.597231 3.140860 16 C 4.526653 4.411588 5.360540 4.603690 3.644996 17 C 4.452284 4.661544 5.504109 5.163816 3.916366 18 C 3.066252 3.576735 4.381972 4.236004 3.071291 19 H 2.798272 3.048306 3.663598 3.892544 2.442063 20 H 3.373510 4.235702 4.957222 4.958881 3.914486 21 H 5.046884 5.090801 5.791528 5.694515 4.213467 22 H 5.129982 5.551332 6.431577 6.015950 4.904889 23 H 4.667902 4.194160 5.035350 4.363677 3.274167 24 H 5.505586 5.405051 6.380126 5.474710 4.667758 25 O 4.011043 3.950419 5.026374 3.609892 3.706129 26 H 3.180820 4.547108 5.319472 4.988059 4.753585 27 H 2.510619 4.020095 4.579205 4.406824 4.606245 28 H 3.749726 4.783841 5.584529 4.564292 5.384720 29 N 4.720567 5.774775 6.729312 5.699867 6.038533 30 C 5.010864 5.760406 6.789567 5.497401 5.925896 31 C 6.288788 6.967230 8.033534 6.729554 6.962495 32 C 6.847652 7.775998 8.800192 7.689520 7.815274 33 C 5.801767 6.931960 7.883002 6.985425 7.074430 34 H 5.559882 6.710350 7.643090 6.919340 6.738991 35 H 6.324095 7.574236 8.458355 7.652001 7.819604 36 H 7.461971 8.368664 9.401259 8.361145 8.289212 37 H 7.598290 8.553660 9.559555 8.393755 8.680711 38 H 6.251666 6.787692 7.876106 6.602188 6.613079 39 H 7.038785 7.602575 8.666295 7.227286 7.627091 40 O 4.594866 5.083707 6.098439 4.616767 5.318111 41 H 5.258765 6.703827 7.381412 6.909229 7.181063 42 H 4.579165 5.974899 6.505896 6.087822 6.679519 43 H 6.878243 8.189816 8.810678 8.130036 8.851823 44 H 6.670277 7.870471 8.663677 7.723489 8.381663 45 H 6.083973 7.194825 7.864554 6.937179 7.891615 46 H 4.177119 4.434933 5.493728 3.979437 4.504977 11 12 13 14 15 11 H 0.000000 12 H 1.751309 0.000000 13 H 3.051321 2.454054 0.000000 14 N 2.794844 3.405875 2.047995 0.000000 15 C 3.983322 4.386122 2.512939 1.350713 0.000000 16 C 4.744609 5.536988 3.975323 2.344591 1.514212 17 C 4.317316 5.494630 4.392940 2.370922 2.395358 18 C 2.821868 4.080757 3.422807 1.477282 2.346767 19 H 2.375796 3.854191 3.751565 2.115836 2.951800 20 H 2.907173 4.238214 3.837761 2.124860 3.188354 21 H 4.764589 6.122851 5.298882 3.291464 3.322108 22 H 4.972993 6.101479 4.842700 2.884662 2.911098 23 H 4.905502 5.699480 4.367757 2.934392 2.124638 24 H 5.774338 6.470750 4.658248 3.198441 2.162054 25 O 4.733308 4.697021 2.455036 2.324885 1.251086 26 H 3.104703 3.516973 3.002586 2.587373 3.732315 27 H 2.591326 2.292659 2.797502 3.339643 4.523419 28 H 4.452651 3.496012 2.297448 3.797748 4.332768 29 N 5.189153 4.866881 3.150937 3.622322 3.970307 30 C 5.644865 5.263432 3.079149 3.618885 3.504605 31 C 6.830383 6.659497 4.420648 4.486171 4.117080 32 C 7.218119 7.152615 5.220882 5.142168 5.094373 33 C 6.061765 6.030685 4.468334 4.418444 4.769633 34 H 5.646989 5.928519 4.527981 4.010292 4.484612 35 H 6.529966 6.403125 5.133070 5.257956 5.747635 36 H 7.727240 7.871759 5.963116 5.541682 5.444576 37 H 8.020821 7.782768 5.896158 6.081358 6.035872 38 H 6.739495 6.788750 4.495519 4.144768 3.562766 39 H 7.679496 7.348433 5.035539 5.338950 4.812956 40 O 5.422505 4.801060 2.472950 3.521855 3.229809 41 H 5.348863 5.051524 4.664448 5.119910 6.023133 42 H 4.827019 4.041186 4.182228 5.203299 6.154933 43 H 7.213812 6.380348 5.968139 7.033646 7.732086 44 H 7.112017 6.400773 5.320381 6.253864 6.712030 45 H 6.662729 5.573635 4.848098 6.266712 6.780335 46 H 5.003121 4.590158 2.140508 2.850767 2.288820 16 17 18 19 20 16 C 0.000000 17 C 1.536961 0.000000 18 C 2.417693 1.540892 0.000000 19 H 2.947185 2.198179 1.095388 0.000000 20 H 3.341961 2.211774 1.093535 1.770205 0.000000 21 H 2.206818 1.091442 2.196128 2.416567 2.783891 22 H 2.175124 1.094603 2.175698 3.051889 2.398297 23 H 1.097789 2.202309 2.938642 3.085004 3.982256 24 H 1.092473 2.229995 3.358953 3.997203 4.149123 25 O 2.441036 3.591520 3.558798 4.103757 4.333704 26 H 4.644614 4.076517 2.924825 3.585190 2.353674 27 H 5.669606 5.299378 3.904897 4.174870 3.538431 28 H 5.780987 6.007168 5.022798 5.554937 5.001280 29 N 5.156517 5.256517 4.651998 5.512007 4.494537 30 C 4.704290 5.171732 4.831400 5.694548 4.950156 31 C 4.956109 5.440930 5.486012 6.466729 5.584029 32 C 5.842436 5.957067 5.909539 6.946866 5.719032 33 C 5.654361 5.505705 5.108776 6.087265 4.734619 34 H 5.163510 4.763845 4.412024 5.420298 3.915014 35 H 6.672039 6.423653 5.893844 6.818621 5.388012 36 H 5.928696 5.922693 6.090418 7.171317 5.853780 37 H 6.865559 7.034013 6.925154 7.939155 6.713509 38 H 4.139003 4.698339 5.010476 6.007025 5.223277 39 H 5.658493 6.329590 6.430372 7.371107 6.609381 40 O 4.596441 5.338189 4.931229 5.622970 5.273163 41 H 7.116790 6.707223 5.692590 6.349302 5.067809 42 H 7.434957 7.192336 5.961586 6.390521 5.514553 43 H 9.013897 8.885036 7.893308 8.511398 7.421805 44 H 7.948043 7.971948 7.220172 7.989427 6.863059 45 H 8.183703 8.331354 7.376445 7.959868 7.143610 46 H 3.646725 4.552658 4.265557 4.901572 4.796667 21 22 23 24 25 21 H 0.000000 22 H 1.765642 0.000000 23 H 2.444274 3.062557 0.000000 24 H 2.815152 2.433340 1.761494 0.000000 25 O 4.496568 3.995109 2.851564 2.696986 0.000000 26 H 4.940102 4.025173 5.419709 5.290392 4.381126 27 H 6.091246 5.502796 6.229842 6.444568 4.953808 28 H 7.014389 6.109317 6.407495 6.252223 4.089842 29 N 6.328220 5.010926 6.045027 5.370177 3.881146 30 C 6.261918 4.990955 5.541847 4.748455 3.071183 31 C 6.497943 5.021468 5.885708 4.678727 3.712000 32 C 6.985750 5.337826 6.868441 5.624710 4.961696 33 C 6.531291 4.973754 6.667944 5.721694 4.868434 34 H 5.727778 4.144511 6.207020 5.285169 4.857810 35 H 7.419621 5.884962 7.672861 6.788205 5.846789 36 H 6.875987 5.146031 6.995142 5.592247 5.453617 37 H 8.070863 6.430645 7.865929 6.630588 5.769799 38 H 5.708875 4.253676 5.082851 3.715533 3.267338 39 H 7.370800 5.958443 6.501948 5.279238 4.165629 40 O 6.390785 5.409129 5.227338 4.730097 2.449311 41 H 7.625129 6.442212 7.964825 7.560450 6.258841 42 H 8.090806 7.184113 8.110720 8.021330 6.261731 43 H 9.871264 8.658219 9.815738 9.367355 7.609413 44 H 9.017942 7.657549 8.814050 8.138450 6.477532 45 H 9.359617 8.244404 8.892150 8.524039 6.436209 46 H 5.560233 4.762160 4.192961 3.824035 1.375263 26 27 28 29 30 26 H 0.000000 27 H 1.744199 0.000000 28 H 3.059978 2.589098 0.000000 29 N 2.705333 3.406562 2.050093 0.000000 30 C 3.621308 4.299865 2.526486 1.315773 0.000000 31 C 4.573406 5.578903 3.986100 2.339599 1.502162 32 C 4.469398 5.614153 4.346505 2.376216 2.382155 33 C 3.125148 4.244986 3.435343 1.486114 2.322733 34 H 2.649211 4.106173 3.935740 2.110979 2.924597 35 H 3.520602 4.406685 3.701087 2.125787 3.153391 36 H 4.936698 6.290492 5.313176 3.280905 3.287155 37 H 5.246120 6.197632 4.671035 2.917934 2.938888 38 H 4.697728 5.876275 4.594100 2.989457 2.127359 39 H 5.567548 6.416094 4.505228 3.147537 2.138810 40 O 4.113261 4.414449 2.410120 2.292412 1.294800 41 H 2.781889 2.857053 3.061825 2.794763 4.094388 42 H 3.237091 2.281852 2.469197 3.408397 4.498499 43 H 5.073176 4.641432 3.747484 4.046084 5.029347 44 H 4.640511 4.689161 3.170687 2.793551 3.596900 45 H 4.877160 4.305539 2.560804 3.385255 4.031872 46 H 4.123211 4.533044 3.035722 2.915570 1.968098 31 32 33 34 35 31 C 0.000000 32 C 1.541591 0.000000 33 C 2.434943 1.542635 0.000000 34 H 2.996894 2.210142 1.096809 0.000000 35 H 3.337576 2.213533 1.088996 1.771758 0.000000 36 H 2.211889 1.091055 2.192828 2.417167 2.803430 37 H 2.172234 1.093432 2.175342 3.052104 2.389028 38 H 1.098593 2.224442 3.030927 3.235881 4.055077 39 H 1.093520 2.230671 3.340966 4.031809 4.090610 40 O 2.483669 3.637609 3.562000 4.084272 4.323159 41 H 4.955773 4.280188 2.827407 3.047828 2.273722 42 H 5.714356 5.433006 4.087852 4.404008 3.743903 43 H 5.862638 5.242391 4.272923 4.979216 3.497844 44 H 4.216000 3.610854 2.938172 3.874320 2.322624 45 H 5.079413 4.926267 4.156321 4.991034 3.777681 46 H 2.909249 4.177238 4.092872 4.366518 4.979887 36 37 38 39 40 36 H 0.000000 37 H 1.765268 0.000000 38 H 2.452383 3.053141 0.000000 39 H 2.858060 2.401229 1.757668 0.000000 40 O 4.516271 4.098965 2.862447 2.748336 0.000000 41 H 4.949720 4.505123 5.606859 5.732799 4.838479 42 H 6.268371 5.621039 6.383834 6.365659 4.795212 43 H 6.104374 4.940622 6.801976 6.251883 5.568432 44 H 4.541539 3.236544 5.216327 4.540856 4.319219 45 H 5.952498 4.687458 6.027563 5.321063 4.244024 46 H 4.888644 4.821497 2.875495 3.270188 1.082592 41 42 43 44 45 41 H 0.000000 42 H 1.749091 0.000000 43 H 2.513629 2.473635 0.000000 44 H 2.572968 3.088226 1.764731 0.000000 45 H 3.093825 2.511898 1.767706 1.767963 0.000000 46 H 5.431550 5.382874 6.464015 5.278756 5.192270 46 46 H 0.000000 Stoichiometry C15H27N2O2(1+) Framework group C1[X(C15H27N2O2)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.070889 1.855037 0.090783 2 6 0 -2.742422 2.028747 -0.654464 3 6 0 -1.568527 1.236618 -0.052040 4 6 0 -0.219530 1.563555 -0.734297 5 6 0 1.051112 1.257056 0.108464 6 6 0 2.021365 2.459489 0.134396 7 6 0 3.223495 2.281184 1.067392 8 1 0 3.823369 3.195824 1.094272 9 1 0 2.902231 2.063685 2.092708 10 1 0 3.883556 1.467711 0.746075 11 1 0 2.351661 2.693021 -0.886628 12 1 0 1.433842 3.323792 0.464971 13 1 0 0.758286 1.063976 1.142640 14 7 0 1.745535 0.024238 -0.319743 15 6 0 1.991743 -1.026617 0.492359 16 6 0 2.999131 -1.950550 -0.159067 17 6 0 2.986379 -1.511825 -1.632026 18 6 0 2.536246 -0.039628 -1.565961 19 1 0 3.388594 0.645168 -1.499389 20 1 0 1.928135 0.261826 -2.423368 21 1 0 3.956803 -1.620274 -2.119635 22 1 0 2.260227 -2.102762 -2.199168 23 1 0 3.971796 -1.777355 0.319541 24 1 0 2.739250 -2.997729 0.012328 25 8 0 1.495998 -1.227740 1.623289 26 1 0 -0.164407 1.073462 -1.714643 27 1 0 -0.238399 2.636942 -0.945041 28 1 0 -1.494687 1.493487 1.008848 29 7 0 -1.858307 -0.223334 -0.050957 30 6 0 -1.486824 -1.031380 0.918745 31 6 0 -1.865548 -2.458242 0.641036 32 6 0 -2.816345 -2.335927 -0.566244 33 6 0 -2.473569 -0.964078 -1.182896 34 1 0 -1.739918 -1.037831 -1.994873 35 1 0 -3.344768 -0.428210 -1.556756 36 1 0 -2.697089 -3.142810 -1.290895 37 1 0 -3.854822 -2.344254 -0.224061 38 1 0 -0.952666 -3.031554 0.429220 39 1 0 -2.315797 -2.905324 1.531643 40 8 0 -0.851579 -0.621150 1.969784 41 1 0 -2.853530 1.785853 -1.719309 42 1 0 -2.451984 3.084594 -0.618695 43 1 0 -4.839582 2.495549 -0.351735 44 1 0 -4.445203 0.825330 0.059493 45 1 0 -3.969478 2.137429 1.144746 46 1 0 0.203730 -0.855386 1.910946 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5162991 0.2924166 0.2357400 Standard basis: 6-31G(d) (6D, 7F) There are 339 symmetry adapted cartesian basis functions of A symmetry. There are 339 symmetry adapted basis functions of A symmetry. 339 basis functions, 640 primitive gaussians, 339 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1644.1792790232 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 339 RedAO= T EigKep= 2.35D-03 NBF= 339 NBsUse= 339 1.00D-06 EigRej= -1.00D+00 NBFU= 339 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134864/Gau-1891055.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999898 0.003523 -0.000696 -0.013824 Ang= 1.64 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -847.639738175 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000074740 -0.000149112 0.000148570 2 6 0.000547004 0.000313910 -0.000336121 3 6 -0.000975101 -0.001045182 -0.001049944 4 6 0.000448591 0.002499403 -0.000203353 5 6 0.001828019 -0.001546875 0.000602761 6 6 0.000250745 0.000617246 -0.000040409 7 6 -0.000427844 0.000318782 -0.000312820 8 1 -0.000064978 0.000090961 0.000037948 9 1 -0.000172997 0.000147567 0.000098378 10 1 -0.000042662 0.000180014 0.000049151 11 1 -0.000017934 -0.000421898 0.000067841 12 1 -0.000248113 -0.000507115 0.000112296 13 1 -0.000904619 -0.000563230 -0.000130822 14 7 0.000795483 0.000827238 -0.000964477 15 6 -0.002096508 0.001083908 0.004886338 16 6 -0.000472498 -0.000036042 -0.000394283 17 6 0.000142506 -0.000237646 0.000623481 18 6 0.000479074 0.000467454 0.000215475 19 1 -0.000016545 -0.000168294 0.000403633 20 1 -0.000243606 -0.000066572 -0.000102015 21 1 -0.000322733 0.000163838 0.000217357 22 1 0.000034535 0.000027811 -0.000196325 23 1 0.000075847 -0.000099677 0.000072017 24 1 0.000027773 -0.000112930 -0.000052286 25 8 -0.000234858 -0.000861075 -0.005358677 26 1 0.000172569 -0.000214812 -0.000241230 27 1 -0.000194695 -0.000388261 0.000441713 28 1 -0.000180248 -0.000518688 0.000500114 29 7 0.000511628 0.001056984 0.000067277 30 6 0.002932626 -0.001770541 0.001223038 31 6 -0.000901605 -0.000241647 -0.000962545 32 6 0.000645162 0.001119960 0.000246936 33 6 0.000486879 -0.001331732 0.000222587 34 1 -0.000055544 -0.000602319 -0.000026239 35 1 -0.000392798 0.000141085 -0.000517786 36 1 0.000218474 0.000264504 -0.000247704 37 1 -0.000394501 -0.000040316 0.000120671 38 1 -0.000342803 -0.000070109 0.000353188 39 1 0.000274357 0.000349558 -0.000223230 40 8 -0.005834614 0.001429283 -0.001707722 41 1 -0.000430189 -0.000191363 -0.000035109 42 1 -0.000144633 -0.000006518 0.000136176 43 1 0.000093344 0.000054431 -0.000057804 44 1 0.000014206 0.000047801 0.000208501 45 1 -0.000054220 -0.000000717 -0.000018856 46 1 0.005262762 -0.000009069 0.002124311 ------------------------------------------------------------------- Cartesian Forces: Max 0.005834614 RMS 0.001130710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004532944 RMS 0.000509716 Search for a local minimum. Step number 10 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 DE= -6.35D-04 DEPred=-8.07D-04 R= 7.87D-01 TightC=F SS= 1.41D+00 RLast= 5.00D-01 DXNew= 2.4283D+00 1.5012D+00 Trust test= 7.87D-01 RLast= 5.00D-01 DXMaxT set to 1.50D+00 ITU= 1 1 1 -1 1 1 0 0 1 0 Eigenvalues --- 0.00203 0.00238 0.00290 0.00291 0.00305 Eigenvalues --- 0.00421 0.00437 0.00484 0.00744 0.00922 Eigenvalues --- 0.01030 0.01181 0.01449 0.01502 0.01693 Eigenvalues --- 0.02438 0.02978 0.03186 0.03239 0.03300 Eigenvalues --- 0.03380 0.03519 0.03592 0.03640 0.04094 Eigenvalues --- 0.04439 0.04562 0.04731 0.04746 0.04872 Eigenvalues --- 0.05004 0.05151 0.05209 0.05277 0.05304 Eigenvalues --- 0.05391 0.05469 0.05539 0.05544 0.05574 Eigenvalues --- 0.05660 0.05827 0.05987 0.06290 0.06364 Eigenvalues --- 0.06803 0.06905 0.07021 0.07212 0.07913 Eigenvalues --- 0.08216 0.08388 0.08440 0.08469 0.08549 Eigenvalues --- 0.08597 0.08632 0.08856 0.09433 0.09579 Eigenvalues --- 0.10923 0.10991 0.11911 0.12434 0.12478 Eigenvalues --- 0.14154 0.15972 0.15990 0.15999 0.16001 Eigenvalues --- 0.16008 0.16036 0.16127 0.17147 0.17779 Eigenvalues --- 0.19423 0.21227 0.21755 0.21920 0.22109 Eigenvalues --- 0.22529 0.23032 0.23299 0.23675 0.24500 Eigenvalues --- 0.27529 0.27595 0.27742 0.27845 0.27897 Eigenvalues --- 0.27931 0.28163 0.28334 0.28940 0.29017 Eigenvalues --- 0.29791 0.29949 0.31856 0.31888 0.31916 Eigenvalues --- 0.31927 0.31962 0.31976 0.31993 0.32002 Eigenvalues --- 0.32010 0.32015 0.32042 0.32052 0.32062 Eigenvalues --- 0.32079 0.32093 0.32105 0.32134 0.32152 Eigenvalues --- 0.32160 0.32181 0.32210 0.32235 0.32268 Eigenvalues --- 0.32295 0.32338 0.32524 0.35482 0.36046 Eigenvalues --- 0.36466 0.37027 0.38309 0.44181 0.45477 Eigenvalues --- 0.81088 0.97116 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 RFO step: Lambda=-6.94325369D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.24766 0.10394 -0.35160 Iteration 1 RMS(Cart)= 0.05094211 RMS(Int)= 0.00073830 Iteration 2 RMS(Cart)= 0.00130320 RMS(Int)= 0.00034963 Iteration 3 RMS(Cart)= 0.00000110 RMS(Int)= 0.00034963 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034963 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89714 -0.00026 0.00055 -0.00130 -0.00075 2.89638 R2 2.06747 -0.00008 0.00023 -0.00042 -0.00019 2.06728 R3 2.07129 -0.00009 0.00032 -0.00059 -0.00027 2.07102 R4 2.07084 -0.00002 0.00015 -0.00024 -0.00010 2.07074 R5 2.90822 0.00003 -0.00126 0.00084 -0.00043 2.90780 R6 2.07460 0.00005 0.00002 0.00012 0.00014 2.07474 R7 2.07048 0.00014 -0.00030 0.00031 0.00001 2.07049 R8 2.92276 0.00088 0.00133 0.00182 0.00280 2.92556 R9 2.06743 0.00023 -0.00019 0.00039 0.00021 2.06764 R10 2.81273 0.00085 0.00139 0.00117 0.00209 2.81482 R11 2.93895 0.00062 0.00236 0.00149 0.00305 2.94200 R12 2.07380 -0.00030 0.00049 -0.00107 -0.00058 2.07323 R13 2.06744 0.00054 -0.00127 0.00178 0.00051 2.06795 R14 2.92017 -0.00014 -0.00047 0.00036 -0.00011 2.92005 R15 2.06365 -0.00010 -0.00175 -0.00016 -0.00191 2.06175 R16 2.79362 0.00056 -0.00066 0.00227 0.00174 2.79536 R17 2.89529 -0.00092 0.00053 -0.00249 -0.00196 2.89333 R18 2.07536 -0.00015 0.00038 -0.00018 0.00020 2.07556 R19 2.07137 0.00049 -0.00052 0.00127 0.00076 2.07213 R20 2.06762 -0.00002 0.00012 -0.00025 -0.00013 2.06749 R21 2.07163 -0.00023 0.00047 -0.00089 -0.00042 2.07121 R22 2.07066 0.00012 0.00048 -0.00068 -0.00021 2.07046 R23 2.55248 -0.00095 0.00219 -0.00446 -0.00248 2.55000 R24 2.79166 0.00054 -0.00219 0.00227 0.00008 2.79174 R25 2.86145 -0.00006 -0.00020 0.00046 0.00026 2.86171 R26 2.36421 0.00453 -0.00130 0.00920 0.00771 2.37192 R27 2.90444 0.00021 -0.00051 0.00082 0.00044 2.90488 R28 2.07452 0.00014 -0.00024 0.00012 -0.00012 2.07440 R29 2.06447 -0.00002 0.00003 -0.00010 -0.00007 2.06441 R30 2.91186 -0.00044 0.00076 -0.00183 -0.00120 2.91066 R31 2.06253 0.00017 -0.00017 0.00050 0.00033 2.06286 R32 2.06850 0.00012 -0.00036 0.00019 -0.00016 2.06834 R33 2.06998 0.00043 0.00004 0.00079 0.00083 2.07081 R34 2.06648 0.00021 -0.00017 0.00049 0.00032 2.06680 R35 2.59887 -0.00153 0.00334 -0.04736 -0.04363 2.55524 R36 2.48645 0.00018 -0.00061 -0.00068 -0.00092 2.48553 R37 2.80835 -0.00080 0.00162 -0.00311 -0.00158 2.80677 R38 2.83868 0.00068 -0.00196 0.00363 0.00174 2.84041 R39 2.44682 -0.00271 0.00250 -0.00213 0.00128 2.44810 R40 2.91318 -0.00019 0.00118 -0.00065 0.00062 2.91380 R41 2.07604 -0.00004 -0.00098 -0.00071 -0.00170 2.07434 R42 2.06645 0.00023 0.00029 0.00060 0.00090 2.06735 R43 2.91516 0.00020 0.00074 0.00201 0.00273 2.91789 R44 2.06179 0.00026 -0.00013 0.00088 0.00075 2.06254 R45 2.06629 0.00001 -0.00057 -0.00018 -0.00075 2.06554 R46 2.07267 -0.00035 0.00022 -0.00141 -0.00119 2.07148 R47 2.05790 0.00054 -0.00056 0.00206 0.00150 2.05941 R48 2.04580 0.00315 -0.00526 0.03030 0.02555 2.07135 A1 1.92397 0.00014 -0.00008 0.00043 0.00035 1.92432 A2 1.96979 -0.00032 0.00111 -0.00307 -0.00196 1.96783 A3 1.93707 0.00010 -0.00115 0.00151 0.00036 1.93743 A4 1.87392 0.00005 0.00088 0.00004 0.00092 1.87484 A5 1.87881 -0.00006 0.00017 0.00056 0.00074 1.87955 A6 1.87669 0.00010 -0.00091 0.00062 -0.00029 1.87640 A7 1.99584 -0.00029 -0.00113 -0.00005 -0.00118 1.99466 A8 1.93770 -0.00011 0.00062 -0.00091 -0.00030 1.93740 A9 1.89972 0.00013 0.00038 0.00051 0.00089 1.90061 A10 1.92091 0.00039 -0.00222 0.00381 0.00159 1.92250 A11 1.85567 0.00004 0.00105 -0.00131 -0.00025 1.85542 A12 1.84596 -0.00016 0.00160 -0.00232 -0.00072 1.84524 A13 1.96473 0.00047 0.00335 0.00457 0.00796 1.97269 A14 1.88622 -0.00029 -0.00015 -0.00031 -0.00052 1.88570 A15 1.93547 0.00015 -0.00055 0.00203 0.00216 1.93764 A16 1.89574 -0.00006 0.00328 -0.00553 -0.00226 1.89347 A17 1.95785 -0.00081 -0.00430 -0.01010 -0.01476 1.94310 A18 1.81598 0.00055 -0.00173 0.00982 0.00769 1.82367 A19 2.01740 0.00030 -0.00698 -0.00413 -0.01352 2.00388 A20 1.92141 -0.00006 -0.00547 0.00563 0.00125 1.92265 A21 1.85180 -0.00004 0.00684 -0.00042 0.00676 1.85856 A22 1.93375 0.00001 0.00056 0.00686 0.00744 1.94118 A23 1.88792 -0.00036 0.00709 -0.00986 -0.00156 1.88635 A24 1.84102 0.00012 -0.00058 0.00161 0.00070 1.84171 A25 1.94844 0.00044 0.00406 -0.00434 0.00050 1.94894 A26 1.90598 -0.00038 0.00066 -0.00654 -0.00636 1.89962 A27 1.97270 -0.00046 0.00284 -0.00944 -0.00687 1.96583 A28 1.86508 0.00003 -0.00214 0.00280 0.00057 1.86564 A29 1.93781 -0.00033 0.00024 0.00308 0.00286 1.94067 A30 1.82639 0.00074 -0.00651 0.01619 0.01000 1.83639 A31 1.99578 -0.00046 -0.00068 0.00274 0.00206 1.99784 A32 1.91633 0.00039 -0.00184 0.00346 0.00161 1.91794 A33 1.85676 0.00029 -0.00159 -0.00188 -0.00347 1.85328 A34 1.93362 -0.00020 -0.00123 0.00110 -0.00014 1.93348 A35 1.90569 0.00018 0.00427 -0.00359 0.00068 1.90637 A36 1.84826 -0.00017 0.00135 -0.00246 -0.00112 1.84714 A37 1.92607 -0.00005 0.00033 -0.00139 -0.00106 1.92501 A38 1.94196 -0.00005 0.00107 0.00017 0.00124 1.94320 A39 1.96110 -0.00018 -0.00190 0.00083 -0.00107 1.96003 A40 1.87921 0.00011 0.00005 0.00063 0.00068 1.87989 A41 1.87291 0.00007 -0.00008 -0.00079 -0.00088 1.87203 A42 1.87916 0.00013 0.00057 0.00056 0.00114 1.88030 A43 2.16551 0.00087 -0.00254 0.00833 0.00603 2.17154 A44 2.13156 -0.00098 0.00011 -0.00453 -0.00509 2.12647 A45 1.95627 0.00011 -0.00095 0.00091 -0.00002 1.95625 A46 1.91487 -0.00006 0.00059 -0.00052 0.00011 1.91498 A47 2.20973 -0.00013 0.00231 0.00596 0.00794 2.21766 A48 2.15846 0.00019 -0.00295 -0.00510 -0.00792 2.15054 A49 1.80555 0.00022 -0.00027 0.00247 0.00209 1.80763 A50 1.88140 -0.00015 -0.00074 -0.00252 -0.00323 1.87817 A51 1.93812 -0.00008 0.00031 -0.00073 -0.00036 1.93776 A52 1.96074 0.00007 0.00059 0.00190 0.00278 1.96351 A53 2.00644 -0.00008 -0.00072 -0.00007 -0.00101 2.00543 A54 1.86878 0.00002 0.00077 -0.00118 -0.00043 1.86835 A55 1.80705 -0.00026 0.00015 -0.00099 -0.00085 1.80620 A56 1.97405 0.00045 -0.00259 0.00613 0.00357 1.97762 A57 1.92618 -0.00017 0.00160 -0.00331 -0.00173 1.92445 A58 1.95392 -0.00004 0.00009 0.00022 0.00030 1.95423 A59 1.92220 0.00007 0.00054 -0.00185 -0.00131 1.92089 A60 1.88044 -0.00005 0.00028 -0.00043 -0.00014 1.88030 A61 1.80681 0.00007 0.00056 0.00215 0.00275 1.80956 A62 1.91579 0.00001 -0.00109 0.00062 -0.00051 1.91529 A63 1.93036 -0.00012 0.00116 -0.00210 -0.00093 1.92943 A64 1.95259 -0.00002 -0.00002 -0.00023 -0.00048 1.95211 A65 1.97383 0.00008 -0.00064 0.00123 0.00079 1.97462 A66 1.88391 -0.00002 0.00003 -0.00157 -0.00153 1.88238 A67 2.11518 0.00019 -0.02608 0.02731 0.00030 2.11548 A68 2.15070 0.00114 -0.00134 0.00303 0.00048 2.15118 A69 2.17603 -0.00116 0.00026 -0.00510 -0.00428 2.17175 A70 1.95209 0.00003 0.00005 0.00206 0.00218 1.95427 A71 1.95617 -0.00047 0.00318 -0.00225 0.00065 1.95682 A72 2.14383 -0.00038 0.00095 -0.00617 -0.00498 2.13885 A73 2.18304 0.00085 -0.00414 0.00857 0.00444 2.18748 A74 1.79765 0.00049 -0.00037 0.00386 0.00334 1.80099 A75 1.89847 -0.00047 0.00696 -0.00794 -0.00099 1.89748 A76 1.91941 0.00022 -0.00728 0.00767 0.00036 1.91977 A77 1.98550 -0.00023 0.00526 -0.00775 -0.00251 1.98299 A78 2.00018 -0.00018 -0.00331 0.00399 0.00061 2.00079 A79 1.86065 0.00015 -0.00089 0.00010 -0.00073 1.85992 A80 1.81993 -0.00057 0.00340 -0.00130 0.00196 1.82189 A81 1.97583 0.00013 -0.00242 0.00177 -0.00059 1.97524 A82 1.91780 0.00029 0.00096 0.00080 0.00171 1.91951 A83 1.94753 0.00048 -0.00507 0.00594 0.00092 1.94845 A84 1.92080 -0.00020 0.00414 -0.00667 -0.00254 1.91827 A85 1.88181 -0.00013 -0.00061 -0.00082 -0.00143 1.88038 A86 1.80368 0.00073 0.00045 0.00424 0.00436 1.80803 A87 1.89702 -0.00071 0.00400 -0.00425 -0.00020 1.89681 A88 1.92562 0.00014 -0.00322 0.00189 -0.00121 1.92441 A89 1.96575 0.00007 0.00111 0.00245 0.00360 1.96934 A90 1.97912 -0.00038 -0.00147 -0.00329 -0.00467 1.97445 A91 1.89026 0.00015 -0.00064 -0.00094 -0.00160 1.88866 A92 1.94505 0.00062 -0.00146 0.00548 0.00477 1.94982 A93 2.97358 -0.00152 0.03941 -0.02451 0.01424 2.98783 D1 3.07642 -0.00002 0.00763 0.00494 0.01257 3.08899 D2 -1.02054 0.00020 0.00424 0.00931 0.01354 -1.00700 D3 1.00445 0.00002 0.00675 0.00627 0.01302 1.01747 D4 -1.11159 -0.00007 0.00943 0.00325 0.01268 -1.09891 D5 1.07463 0.00014 0.00604 0.00761 0.01365 1.08828 D6 3.09962 -0.00004 0.00855 0.00458 0.01313 3.11275 D7 0.99644 -0.00010 0.00820 0.00300 0.01120 1.00764 D8 -3.10053 0.00012 0.00481 0.00736 0.01217 -3.08836 D9 -1.07553 -0.00006 0.00732 0.00433 0.01165 -1.06388 D10 -3.02871 -0.00024 0.00779 -0.00148 0.00633 -3.02239 D11 -0.93511 -0.00021 0.01378 -0.00577 0.00808 -0.92703 D12 1.04488 0.00036 0.01135 0.00681 0.01810 1.06298 D13 1.05943 -0.00020 0.00969 -0.00335 0.00635 1.06578 D14 -3.13016 -0.00017 0.01568 -0.00763 0.00810 -3.12206 D15 -1.15016 0.00040 0.01324 0.00495 0.01812 -1.13204 D16 -0.93199 -0.00022 0.00832 -0.00178 0.00655 -0.92544 D17 1.16161 -0.00019 0.01431 -0.00607 0.00831 1.16991 D18 -3.14158 0.00038 0.01188 0.00651 0.01833 -3.12326 D19 2.75378 -0.00022 -0.01087 -0.04272 -0.05316 2.70062 D20 -1.32224 -0.00001 -0.02105 -0.03177 -0.05279 -1.37504 D21 0.66160 0.00008 -0.02064 -0.02744 -0.04780 0.61380 D22 0.66569 -0.00011 -0.01486 -0.04148 -0.05597 0.60972 D23 2.87285 0.00009 -0.02504 -0.03053 -0.05560 2.81725 D24 -1.42649 0.00018 -0.02463 -0.02620 -0.05061 -1.47710 D25 -1.33186 -0.00029 -0.01237 -0.04447 -0.05582 -1.38768 D26 0.87530 -0.00009 -0.02255 -0.03352 -0.05545 0.81985 D27 2.85915 0.00000 -0.02214 -0.02919 -0.05046 2.80869 D28 -2.49664 0.00016 -0.03496 0.00923 -0.02558 -2.52221 D29 0.75350 0.00020 -0.01657 0.00924 -0.00724 0.74626 D30 1.57316 0.00005 -0.03561 0.00942 -0.02638 1.54679 D31 -1.45989 0.00009 -0.01722 0.00943 -0.00804 -1.46792 D32 -0.47268 0.00019 -0.03634 0.01518 -0.02092 -0.49360 D33 2.77746 0.00024 -0.01795 0.01519 -0.00259 2.77487 D34 -2.27920 0.00009 0.05071 0.01652 0.06757 -2.21163 D35 -0.22070 0.00015 0.05094 0.01320 0.06455 -0.15614 D36 1.80453 0.00054 0.04499 0.02344 0.06879 1.87332 D37 1.80309 -0.00009 0.06387 0.00617 0.07049 1.87358 D38 -2.42159 -0.00003 0.06409 0.00286 0.06748 -2.35411 D39 -0.39636 0.00037 0.05815 0.01309 0.07171 -0.32465 D40 -0.20686 -0.00003 0.06030 0.00619 0.06652 -0.14034 D41 1.85164 0.00003 0.06052 0.00287 0.06351 1.91515 D42 -2.40631 0.00043 0.05458 0.01311 0.06774 -2.33857 D43 3.03386 0.00045 0.01481 0.01071 0.02545 3.05931 D44 -1.06353 0.00015 0.01115 0.01706 0.02814 -1.03539 D45 0.92893 0.00030 0.01098 0.01487 0.02578 0.95471 D46 0.95098 0.00065 0.01302 0.01940 0.03254 0.98352 D47 3.13677 0.00035 0.00935 0.02575 0.03524 -3.11118 D48 -1.15395 0.00050 0.00918 0.02356 0.03288 -1.12108 D49 -1.03084 -0.00008 0.02182 -0.00281 0.01895 -1.01189 D50 1.15495 -0.00038 0.01816 0.00354 0.02164 1.17660 D51 -3.13577 -0.00023 0.01798 0.00136 0.01928 -3.11648 D52 -2.13695 0.00064 -0.02180 0.03099 0.01027 -2.12668 D53 1.28551 0.00062 -0.00426 0.00912 0.00602 1.29153 D54 1.94111 0.00068 -0.02956 0.04177 0.01271 1.95382 D55 -0.91962 0.00067 -0.01202 0.01990 0.00846 -0.91116 D56 -0.06494 0.00039 -0.02356 0.02823 0.00517 -0.05977 D57 -2.92567 0.00038 -0.00602 0.00636 0.00092 -2.92475 D58 -3.06595 -0.00011 0.01183 0.00063 0.01246 -3.05349 D59 -0.98097 -0.00005 0.01279 0.00062 0.01341 -0.96756 D60 1.12768 -0.00005 0.01297 0.00204 0.01501 1.14268 D61 1.04058 -0.00012 0.01584 -0.00704 0.00880 1.04939 D62 3.12557 -0.00006 0.01680 -0.00705 0.00975 3.13532 D63 -1.04898 -0.00006 0.01698 -0.00563 0.01135 -1.03763 D64 -0.98841 0.00009 0.01239 -0.00255 0.00984 -0.97857 D65 1.09657 0.00015 0.01335 -0.00256 0.01079 1.10736 D66 -3.07797 0.00015 0.01353 -0.00114 0.01239 -3.06558 D67 -2.89925 0.00022 0.01297 -0.01609 -0.00259 -2.90184 D68 0.22588 0.00062 0.00706 0.00664 0.01463 0.24051 D69 -0.01377 0.00006 -0.00289 0.00292 0.00045 -0.01333 D70 3.11136 0.00046 -0.00880 0.02565 0.01767 3.12902 D71 -3.08461 0.00009 -0.01374 0.01453 0.00038 -3.08424 D72 1.11151 0.00007 -0.01350 0.01333 -0.00033 1.11118 D73 -0.96537 0.00016 -0.01358 0.01618 0.00245 -0.96292 D74 0.30737 -0.00006 0.00211 -0.00620 -0.00442 0.30294 D75 -1.77969 -0.00008 0.00235 -0.00741 -0.00513 -1.78483 D76 2.42661 0.00001 0.00227 -0.00456 -0.00235 2.42426 D77 -0.28647 0.00003 0.00234 0.00192 0.00397 -0.28249 D78 1.79329 0.00015 0.00254 0.00419 0.00672 1.80001 D79 -2.44795 0.00004 0.00321 0.00086 0.00408 -2.44387 D80 2.87100 -0.00035 0.00806 -0.02013 -0.01263 2.85838 D81 -1.33243 -0.00023 0.00826 -0.01786 -0.00988 -1.34230 D82 0.70952 -0.00035 0.00893 -0.02119 -0.01252 0.69700 D83 0.60451 -0.00094 -0.03274 -0.02661 -0.05803 0.54648 D84 -2.55571 -0.00049 -0.03944 -0.00084 -0.03855 -2.59426 D85 0.45295 -0.00011 -0.00113 -0.00588 -0.00694 0.44602 D86 2.57147 -0.00008 -0.00233 -0.00293 -0.00517 2.56630 D87 -1.60374 0.00004 -0.00258 -0.00164 -0.00415 -1.60788 D88 -1.57127 -0.00009 -0.00037 -0.00522 -0.00563 -1.57690 D89 0.54724 -0.00006 -0.00158 -0.00227 -0.00386 0.54338 D90 2.65522 0.00006 -0.00183 -0.00098 -0.00284 2.65238 D91 2.56898 -0.00010 -0.00133 -0.00512 -0.00651 2.56246 D92 -1.59569 -0.00008 -0.00253 -0.00217 -0.00475 -1.60044 D93 0.51228 0.00004 -0.00279 -0.00088 -0.00372 0.50856 D94 -0.46143 0.00022 -0.00082 0.00777 0.00708 -0.45435 D95 1.60022 0.00026 -0.00179 0.00964 0.00785 1.60808 D96 -2.55117 0.00028 -0.00224 0.00831 0.00606 -2.54512 D97 -2.59343 -0.00014 0.00216 0.00089 0.00314 -2.59029 D98 -0.53178 -0.00009 0.00119 0.00275 0.00391 -0.52786 D99 1.60001 -0.00008 0.00073 0.00143 0.00212 1.60213 D100 1.59803 -0.00009 0.00137 0.00253 0.00400 1.60203 D101 -2.62350 -0.00005 0.00041 0.00440 0.00477 -2.61873 D102 -0.49171 -0.00003 -0.00005 0.00307 0.00298 -0.48874 D103 0.69374 0.00027 0.03832 -0.05397 -0.01504 0.67869 D104 -3.10592 0.00010 0.01770 0.00360 0.02121 -3.08471 D105 0.01840 0.00039 0.01687 0.01326 0.03011 0.04851 D106 -0.06046 -0.00002 0.00142 0.00317 0.00456 -0.05590 D107 3.06387 0.00027 0.00060 0.01283 0.01345 3.07732 D108 -2.94349 -0.00015 -0.02607 -0.01042 -0.03655 -2.98003 D109 1.24797 -0.00028 -0.02941 -0.01349 -0.04292 1.20505 D110 -0.82224 -0.00011 -0.02920 -0.01088 -0.04014 -0.86238 D111 0.29590 -0.00019 -0.00947 -0.01052 -0.01998 0.27592 D112 -1.79584 -0.00031 -0.01281 -0.01359 -0.02635 -1.82218 D113 2.41714 -0.00014 -0.01260 -0.01099 -0.02357 2.39357 D114 -0.20195 0.00023 0.00721 0.00553 0.01280 -0.18916 D115 1.91010 0.00001 0.01623 -0.00513 0.01120 1.92130 D116 -2.34140 0.00005 0.01521 -0.00528 0.00995 -2.33145 D117 2.95737 -0.00006 0.00800 -0.00420 0.00372 2.96109 D118 -1.21376 -0.00028 0.01703 -0.01486 0.00212 -1.21164 D119 0.81792 -0.00023 0.01600 -0.01501 0.00087 0.81879 D120 -1.78968 -0.00057 -0.02229 -0.01445 -0.03711 -1.82679 D121 1.33236 -0.00025 -0.02316 -0.00365 -0.02706 1.30530 D122 0.36441 -0.00051 -0.01206 -0.01230 -0.02435 0.34006 D123 2.48452 -0.00022 -0.01738 -0.00489 -0.02227 2.46225 D124 -1.69371 -0.00010 -0.01911 -0.00419 -0.02329 -1.71699 D125 -1.68721 -0.00014 -0.02259 -0.00138 -0.02399 -1.71120 D126 0.43290 0.00014 -0.02791 0.00603 -0.02190 0.41099 D127 2.53785 0.00026 -0.02964 0.00673 -0.02292 2.51494 D128 2.44875 -0.00001 -0.02306 0.00166 -0.02140 2.42735 D129 -1.71432 0.00027 -0.02838 0.00906 -0.01932 -1.73364 D130 0.39063 0.00040 -0.03011 0.00977 -0.02033 0.37030 D131 -0.39817 0.00040 0.01282 0.01386 0.02671 -0.37146 D132 1.64578 0.00002 0.01833 0.01250 0.03081 1.67658 D133 -2.48296 -0.00003 0.01720 0.01061 0.02784 -2.45512 D134 -2.53694 0.00035 0.01640 0.00925 0.02568 -2.51126 D135 -0.49299 -0.00004 0.02190 0.00789 0.02977 -0.46322 D136 1.66145 -0.00009 0.02078 0.00600 0.02681 1.68826 D137 1.65788 0.00033 0.01765 0.01088 0.02856 1.68645 D138 -2.58135 -0.00005 0.02315 0.00951 0.03265 -2.54870 D139 -0.42691 -0.00010 0.02203 0.00762 0.02969 -0.39722 D140 0.09133 0.00069 -0.01055 0.08525 0.07512 0.16645 Item Value Threshold Converged? Maximum Force 0.004533 0.000450 NO RMS Force 0.000510 0.000300 NO Maximum Displacement 0.242478 0.001800 NO RMS Displacement 0.050895 0.001200 NO Predicted change in Energy=-3.854989D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.237119 -0.384824 0.199326 2 6 0 -0.095237 0.033813 1.666903 3 6 0 1.359891 0.173756 2.147253 4 6 0 1.472925 0.431743 3.669557 5 6 0 2.818598 -0.018073 4.310322 6 6 0 2.590345 -0.950378 5.521283 7 6 0 3.872615 -1.522866 6.131417 8 1 0 3.629778 -2.239356 6.921771 9 1 0 4.472741 -2.047207 5.378942 10 1 0 4.502787 -0.746346 6.578993 11 1 0 1.993211 -0.432746 6.284066 12 1 0 1.963788 -1.774119 5.159014 13 1 0 3.386340 -0.588447 3.573647 14 7 0 3.687234 1.123727 4.670763 15 6 0 4.938988 1.307726 4.201576 16 6 0 5.642298 2.367214 5.023831 17 6 0 4.494155 3.065894 5.769875 18 6 0 3.398302 1.985520 5.835373 19 1 0 3.461536 1.395852 6.756854 20 1 0 2.386426 2.395126 5.768192 21 1 0 4.777088 3.421298 6.762480 22 1 0 4.138175 3.927405 5.196249 23 1 0 6.334677 1.854426 5.704019 24 1 0 6.243444 3.021580 4.388340 25 8 0 5.479361 0.715964 3.235523 26 1 0 1.259846 1.484836 3.891434 27 1 0 0.665391 -0.136203 4.141618 28 1 0 1.885049 -0.757143 1.913172 29 7 0 2.082529 1.215911 1.365947 30 6 0 3.354808 1.124112 1.045244 31 6 0 3.846581 2.348194 0.324799 32 6 0 2.547494 3.116834 0.010035 33 6 0 1.509304 2.534536 0.993533 34 1 0 1.398355 3.138250 1.901733 35 1 0 0.523201 2.405117 0.548001 36 1 0 2.649151 4.197413 0.125269 37 1 0 2.236789 2.919462 -1.019155 38 1 0 4.531653 2.894604 0.985895 39 1 0 4.428232 2.056283 -0.554572 40 8 0 4.074906 0.088351 1.340069 41 1 0 -0.650450 0.959495 1.867527 42 1 0 -0.556073 -0.732094 2.300524 43 1 0 -1.292556 -0.516108 -0.056723 44 1 0 0.179308 0.354387 -0.494385 45 1 0 0.272015 -1.336782 0.011413 46 1 0 4.751145 0.289973 2.178826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532701 0.000000 3 C 2.580092 1.538739 0.000000 4 C 3.953928 2.574511 1.548142 0.000000 5 C 5.135388 3.934563 2.616006 1.556839 0.000000 6 C 6.052903 4.799711 3.763212 2.566666 1.545225 7 C 7.305803 6.172437 5.006582 3.954713 2.586840 8 H 7.973923 6.830569 5.811326 4.729025 3.523035 9 H 7.195466 6.243100 5.006628 4.250422 2.827636 10 H 7.955977 6.773411 5.510417 4.362657 2.917832 11 H 6.480797 5.088957 4.228730 2.802444 2.179193 12 H 5.601129 4.438811 3.637253 2.706521 2.129478 13 H 4.955498 4.017992 2.592691 2.170517 1.091031 14 N 6.137591 4.951582 3.561891 2.526740 1.479240 15 C 6.758315 5.778481 4.279727 3.614413 2.503123 16 C 8.088085 7.045072 5.605798 4.792053 3.764568 17 C 8.082291 6.862245 5.595664 4.525253 3.801136 18 C 7.113357 5.778418 4.586920 3.288169 2.583838 19 H 7.736410 6.357153 5.211416 3.796773 2.897943 20 H 6.754508 5.343690 4.370292 3.015563 2.852312 21 H 9.094165 7.821734 6.597279 5.424123 4.655968 22 H 7.918823 6.748194 5.577196 4.653385 4.253580 23 H 8.860271 7.807480 6.342218 5.458910 4.220362 24 H 8.434995 7.517437 6.081255 5.475560 4.579863 25 O 6.565697 5.831127 4.295154 4.039888 2.962037 26 H 4.400932 2.981653 2.184286 1.097104 2.205427 27 H 4.051914 2.594547 2.134454 1.094310 2.163033 28 H 2.753087 2.146577 1.094147 2.160599 2.676578 29 N 3.050267 2.496116 1.489541 2.508616 3.276256 30 C 3.986779 3.671243 2.469270 3.302708 3.500406 31 C 4.915459 4.763983 3.772684 4.527077 4.747668 32 C 4.477892 4.385688 3.826201 4.664388 5.328565 33 C 3.493340 3.046571 2.631858 3.403552 4.385333 34 H 4.240875 3.453041 2.974893 3.233565 4.216724 35 H 2.912633 2.693973 2.869953 3.813174 5.029489 36 H 5.415990 5.219567 4.684062 5.303372 5.942533 37 H 4.303861 4.580418 4.281821 5.362486 6.113177 38 H 5.840765 5.482336 4.337262 4.756421 4.740259 39 H 5.319104 5.430204 4.500943 5.405205 5.528207 40 O 4.485393 4.183287 2.833751 3.509236 3.226770 41 H 2.181956 1.097907 2.176489 2.834530 4.353984 42 H 2.153453 1.095654 2.124846 2.710277 3.992182 43 H 1.093958 2.169533 3.516945 4.736188 6.018365 44 H 1.095938 2.202115 2.899079 4.360946 5.494524 45 H 1.095788 2.180379 2.833199 4.236967 5.167659 46 H 5.408933 4.880072 3.393392 3.604041 2.893598 6 7 8 9 10 6 C 0.000000 7 C 1.531086 0.000000 8 H 2.168698 1.094069 0.000000 9 H 2.183280 1.096039 1.768566 0.000000 10 H 2.194952 1.095638 1.763156 1.770102 0.000000 11 H 1.098339 2.178032 2.519694 3.094156 2.546232 12 H 1.096522 2.156922 2.469672 2.533335 3.085315 13 H 2.134921 2.766186 3.740948 2.562682 3.209905 14 N 2.495688 3.028585 4.047303 3.342657 2.793500 15 C 3.515222 3.587992 4.657819 3.585966 3.172002 16 C 4.535228 4.414889 5.373351 4.580511 3.662141 17 C 4.451599 4.644754 5.497244 5.128069 3.897169 18 C 3.061199 3.552658 4.368457 4.198289 3.039070 19 H 2.791130 3.013150 3.642834 3.843934 2.388483 20 H 3.360795 4.206109 4.935088 4.923266 3.873659 21 H 5.043210 5.065676 5.777949 5.649013 4.180690 22 H 5.127786 5.536290 6.423771 5.986760 4.887625 23 H 4.681916 4.201251 5.055536 4.335345 3.299305 24 H 5.514086 5.413976 6.397419 5.459788 4.693199 25 O 4.043242 3.997523 5.073785 3.639044 3.777676 26 H 3.218214 4.570596 5.354355 5.001070 4.766321 27 H 2.504356 4.020997 4.576034 4.436081 4.586794 28 H 3.681474 4.725499 5.507004 4.513533 5.350005 29 N 4.713544 5.780571 6.723096 5.697822 6.073216 30 C 4.992278 5.757063 6.776585 5.485251 5.953054 31 C 6.281890 6.978724 8.038199 6.727257 7.008689 32 C 6.849665 7.794490 8.810914 7.694093 7.867563 33 C 5.814963 6.960287 7.901294 7.000438 7.136000 34 H 5.589174 6.763001 7.687566 6.959296 6.826738 35 H 6.345547 7.604088 8.476254 7.665510 7.883000 36 H 7.457894 8.384048 9.412017 8.361928 8.338302 37 H 7.607759 8.575598 9.571422 8.402555 8.735259 38 H 6.254783 6.813572 7.899718 6.612400 6.673837 39 H 7.023807 7.604043 8.659431 7.214375 7.664728 40 O 4.556911 5.059047 6.063972 4.585998 5.322230 41 H 5.244073 6.693354 7.355160 6.900535 7.187744 42 H 4.507869 5.908835 6.414757 6.041121 6.625524 43 H 6.810262 8.123154 8.711965 8.070277 8.813157 44 H 6.610883 7.814464 8.580945 7.661410 8.362821 45 H 5.990211 7.103055 7.735778 6.852822 7.834613 46 H 4.168879 4.436347 5.490947 3.972488 4.527374 11 12 13 14 15 11 H 0.000000 12 H 1.750968 0.000000 13 H 3.051462 2.437797 0.000000 14 N 2.809816 3.406781 2.055660 0.000000 15 C 4.005448 4.389336 2.529918 1.349401 0.000000 16 C 4.769046 5.540789 3.991029 2.343757 1.514352 17 C 4.331235 5.495601 4.405097 2.373012 2.397623 18 C 2.832599 4.080463 3.426493 1.477324 2.345722 19 H 2.392337 3.852929 3.751787 2.115838 2.952978 20 H 2.901311 4.234658 3.836348 2.124361 3.186267 21 H 4.778337 6.121938 5.308568 3.292704 3.324399 22 H 4.979471 6.102190 4.857058 2.887923 2.914343 23 H 4.941248 5.706841 4.381644 2.934365 2.122302 24 H 5.795742 6.473648 4.675368 3.196220 2.161893 25 O 4.771413 4.718006 2.489288 2.331931 1.255166 26 H 3.152718 3.566943 2.986882 2.574872 3.696437 27 H 2.537937 2.324585 2.816145 3.316466 4.511336 28 H 4.384250 3.402342 2.244885 3.793395 4.339011 29 N 5.187865 4.831328 3.135214 3.674967 4.025988 30 C 5.632319 5.220899 3.053961 3.640728 3.536350 31 C 6.832383 6.626311 4.403487 4.517976 4.159967 32 C 7.229814 7.125596 5.208849 5.195563 5.153749 33 C 6.085118 6.010182 4.464670 4.500642 4.853796 34 H 5.684251 5.921230 4.542649 4.118835 4.601759 35 H 6.566341 6.387703 5.129671 5.352591 5.835414 36 H 7.733008 7.840122 5.944680 5.584503 5.496355 37 H 8.039506 7.763633 5.892430 6.140328 6.095540 38 H 6.751708 6.768000 4.487745 4.174602 3.608976 39 H 7.674084 7.306882 5.012219 5.359372 4.841710 40 O 5.389629 4.744466 2.433321 3.509390 3.228272 41 H 5.332269 5.014058 4.647864 5.167263 6.067196 42 H 4.738889 3.950504 4.145370 5.202667 6.162025 43 H 7.142046 6.276168 5.922574 7.059496 7.764768 44 H 7.060965 6.298875 5.265252 6.290960 6.753922 45 H 6.567037 5.436098 4.790463 6.279121 6.806727 46 H 4.998152 4.572893 2.140057 2.834926 2.272141 16 17 18 19 20 16 C 0.000000 17 C 1.537195 0.000000 18 C 2.416569 1.540257 0.000000 19 H 2.950023 2.197606 1.095826 0.000000 20 H 3.339993 2.211889 1.093702 1.769708 0.000000 21 H 2.209657 1.091618 2.195914 2.415190 2.785122 22 H 2.174008 1.094518 2.174123 3.049933 2.396585 23 H 1.097724 2.204431 2.942233 3.094138 3.985620 24 H 1.092438 2.229488 3.355914 3.998983 4.144035 25 O 2.439512 3.593848 3.563958 4.115050 4.335924 26 H 4.611594 4.060670 2.933015 3.614691 2.370660 27 H 5.640478 5.250150 3.852184 4.123722 3.466314 28 H 5.792644 6.024716 5.019541 5.530096 5.004933 29 N 5.232358 5.350977 4.722216 5.567398 4.567566 30 C 4.754689 5.233619 4.867161 5.719068 4.985928 31 C 5.030493 5.530216 5.540659 6.513566 5.636025 32 C 5.939520 6.080118 5.994857 7.022594 5.805444 33 C 5.775200 5.657306 5.226198 6.190613 4.856557 34 H 5.324758 4.954971 4.560932 5.555616 4.059313 35 H 6.799974 6.593411 6.033123 6.942787 5.542752 36 H 6.025318 6.045324 6.169196 7.244766 5.929573 37 H 6.958459 7.155981 7.014693 8.017962 6.809214 38 H 4.220971 4.787192 5.062445 6.057671 5.265153 39 H 5.717448 6.404865 6.472802 7.404568 6.652904 40 O 4.606521 5.353944 4.925932 5.606010 5.270716 41 H 7.179318 6.792069 5.760983 6.403465 5.147702 42 H 7.445932 7.208738 5.959670 6.366178 5.519287 43 H 9.067402 8.959130 7.935937 8.525364 7.479293 44 H 8.021624 8.075341 7.286176 8.027338 6.946644 45 H 8.227020 8.388678 7.397964 7.946151 7.179023 46 H 3.633613 4.546144 4.251518 4.883074 4.786138 21 22 23 24 25 21 H 0.000000 22 H 1.765626 0.000000 23 H 2.449799 3.062629 0.000000 24 H 2.818957 2.430102 1.761132 0.000000 25 O 4.500161 3.994569 2.849760 2.688619 0.000000 26 H 4.935968 3.994179 5.401479 5.238774 4.338858 27 H 6.035792 5.448430 6.208422 6.414604 4.972072 28 H 7.024176 6.148184 6.402344 6.277006 4.103381 29 N 6.422379 5.123387 6.107973 5.450552 3.909441 30 C 6.323507 5.069809 5.578277 4.808419 3.078577 31 C 6.592506 5.129323 5.947305 4.765581 3.715166 32 C 7.117535 5.484898 6.953984 5.730504 4.976324 33 C 6.689209 5.149162 6.777570 5.845854 4.908673 34 H 5.926451 4.356973 6.361829 5.447175 4.929612 35 H 7.599206 6.082073 7.788520 6.917327 5.885536 36 H 7.013062 5.291968 7.084853 5.698710 5.459327 37 H 8.201147 6.577421 7.945317 6.730878 5.785496 38 H 5.805737 4.352997 5.156895 3.810903 3.271918 39 H 7.451458 6.054517 6.545629 5.353426 4.155256 40 O 6.403448 5.441734 5.222035 4.753772 2.441135 41 H 7.712277 6.543685 8.019450 7.624466 6.285325 42 H 8.099526 7.220257 8.109026 8.042541 6.276747 43 H 9.942097 8.765350 9.847856 9.437432 7.629924 44 H 9.121822 7.798872 8.863346 8.229743 6.491034 45 H 9.408078 8.339148 8.907606 8.591320 6.459497 46 H 5.551195 4.765658 4.169182 3.817144 1.352175 26 27 28 29 30 26 H 0.000000 27 H 1.744631 0.000000 28 H 3.054647 2.615168 0.000000 29 N 2.669684 3.397181 2.057035 0.000000 30 C 3.552434 4.290558 2.540199 1.315284 0.000000 31 C 4.489707 5.555204 4.001706 2.340498 1.503082 32 C 4.403035 5.585207 4.366745 2.380798 2.386285 33 C 3.092237 4.213725 3.438324 1.485278 2.323328 34 H 2.590729 4.034398 3.925696 2.109633 2.935649 35 H 3.545153 4.403704 3.703810 2.124794 3.147415 36 H 4.844816 6.232704 5.322413 3.278674 3.284735 37 H 5.208307 6.199997 4.715897 2.935063 2.955502 38 H 4.597208 5.838866 4.604303 2.993436 2.126765 39 H 5.489280 6.404699 4.524699 3.145941 2.140232 40 O 4.047740 4.418585 2.416357 2.289460 1.295478 41 H 2.832210 2.846662 3.062301 2.790431 4.092108 42 H 3.277703 2.288381 2.471790 3.410333 4.507351 43 H 5.109450 4.648006 3.746433 4.051553 5.050014 44 H 4.656274 4.687161 3.152996 2.797376 3.612027 45 H 4.898153 4.319112 2.560185 3.410127 4.077796 46 H 4.068157 4.552753 3.062928 2.939328 1.982563 31 32 33 34 35 31 C 0.000000 32 C 1.541918 0.000000 33 C 2.438194 1.544079 0.000000 34 H 3.017403 2.213482 1.096179 0.000000 35 H 3.331353 2.212174 1.089793 1.770867 0.000000 36 H 2.212072 1.091451 2.195062 2.417052 2.812596 37 H 2.173474 1.093035 2.174469 3.046708 2.378427 38 H 1.097696 2.222291 3.043731 3.273481 4.061901 39 H 1.093995 2.231754 3.338487 4.047746 4.072668 40 O 2.487929 3.643307 3.561772 4.096496 4.313859 41 H 4.952957 4.281499 2.812323 2.990944 2.282198 42 H 5.724947 5.449102 4.079813 4.354123 3.752100 43 H 5.895804 5.286654 4.273159 4.942761 3.492308 44 H 4.253848 3.673399 2.955646 3.870059 2.326010 45 H 5.143421 5.001250 4.181214 4.986769 3.788513 46 H 2.914091 4.189377 4.117344 4.408024 5.000894 36 37 38 39 40 36 H 0.000000 37 H 1.764344 0.000000 38 H 2.445772 3.047498 0.000000 39 H 2.865615 2.400695 1.756849 0.000000 40 O 4.515850 4.118228 2.865155 2.754498 0.000000 41 H 4.940339 4.528858 5.601439 5.732584 4.833849 42 H 6.269389 5.670468 6.384837 6.385132 4.800163 43 H 6.147151 5.018534 6.829452 6.292254 5.579072 44 H 4.610093 3.329898 5.252318 4.577492 4.314126 45 H 6.024206 4.799794 6.082661 5.395125 4.272975 46 H 4.889127 4.843891 2.873215 3.270411 1.096113 41 42 43 44 45 41 H 0.000000 42 H 1.748676 0.000000 43 H 2.508474 2.479047 0.000000 44 H 2.575516 3.087514 1.765132 0.000000 45 H 3.093378 2.508267 1.768058 1.767620 0.000000 46 H 5.451826 5.406107 6.494134 5.296405 5.235133 46 46 H 0.000000 Stoichiometry C15H27N2O2(1+) Framework group C1[X(C15H27N2O2)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.061913 1.893891 0.127638 2 6 0 -2.748273 2.028084 -0.650510 3 6 0 -1.578850 1.219223 -0.062366 4 6 0 -0.230153 1.504947 -0.766725 5 6 0 1.031654 1.240198 0.105915 6 6 0 1.963256 2.472211 0.150406 7 6 0 3.168497 2.322548 1.082726 8 1 0 3.729694 3.260479 1.131010 9 1 0 2.855208 2.068626 2.101880 10 1 0 3.862532 1.545551 0.743590 11 1 0 2.287038 2.732763 -0.866268 12 1 0 1.344770 3.310921 0.491580 13 1 0 0.715850 1.044302 1.131703 14 7 0 1.768464 0.027448 -0.311817 15 6 0 2.022241 -1.025817 0.492615 16 6 0 3.067044 -1.916635 -0.146207 17 6 0 3.083217 -1.458581 -1.613481 18 6 0 2.588128 -0.001886 -1.540547 19 1 0 3.418696 0.706981 -1.448364 20 1 0 1.990481 0.292825 -2.407812 21 1 0 4.068223 -1.532344 -2.078186 22 1 0 2.388767 -2.061851 -2.206586 23 1 0 4.020858 -1.727941 0.363332 24 1 0 2.827117 -2.971810 0.003667 25 8 0 1.497395 -1.271013 1.606104 26 1 0 -0.177097 0.959809 -1.717328 27 1 0 -0.239582 2.565237 -1.037302 28 1 0 -1.481226 1.484295 0.994689 29 7 0 -1.887845 -0.237893 -0.054179 30 6 0 -1.490713 -1.054036 0.897750 31 6 0 -1.873246 -2.480171 0.616570 32 6 0 -2.840453 -2.356034 -0.577838 33 6 0 -2.535505 -0.965360 -1.175509 34 1 0 -1.834716 -1.008484 -2.017319 35 1 0 -3.429317 -0.434946 -1.503243 36 1 0 -2.713524 -3.148582 -1.317447 37 1 0 -3.874746 -2.391324 -0.226101 38 1 0 -0.963509 -3.050447 0.388313 39 1 0 -2.309465 -2.933842 1.511400 40 8 0 -0.838372 -0.644761 1.939483 41 1 0 -2.890024 1.773058 -1.708937 42 1 0 -2.433751 3.077542 -0.637489 43 1 0 -4.830865 2.534506 -0.314027 44 1 0 -4.450269 0.869072 0.130010 45 1 0 -3.932942 2.200008 1.171865 46 1 0 0.225696 -0.900586 1.878029 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5167051 0.2899470 0.2332134 Standard basis: 6-31G(d) (6D, 7F) There are 339 symmetry adapted cartesian basis functions of A symmetry. There are 339 symmetry adapted basis functions of A symmetry. 339 basis functions, 640 primitive gaussians, 339 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1641.5426980026 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 339 RedAO= T EigKep= 2.36D-03 NBF= 339 NBsUse= 339 1.00D-06 EigRej= -1.00D+00 NBFU= 339 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134864/Gau-1891055.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999989 -0.002705 0.001502 -0.003459 Ang= -0.53 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -847.640242614 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026011 -0.000009391 0.000103822 2 6 0.000584808 0.000436361 0.000181218 3 6 -0.001047527 0.000127869 -0.000660517 4 6 -0.000573247 0.000026101 -0.000298281 5 6 0.000660903 0.000184717 0.001010907 6 6 -0.000174776 0.000748270 -0.000357952 7 6 -0.000271174 0.000199606 -0.000111173 8 1 0.000012565 -0.000025910 0.000028576 9 1 -0.000077725 0.000009641 0.000026807 10 1 0.000147839 0.000108783 -0.000020063 11 1 0.000157165 -0.000236824 -0.000036634 12 1 -0.000265991 -0.000378144 0.000157522 13 1 0.000466148 -0.000070448 0.000150393 14 7 0.001946242 -0.000998485 -0.001014264 15 6 -0.001177281 0.002285117 0.001672807 16 6 0.000042895 -0.000578909 -0.000157069 17 6 -0.000017290 -0.000370285 -0.000067680 18 6 0.000077288 0.000189230 0.001261756 19 1 -0.000057612 -0.000082911 0.000067028 20 1 -0.000146198 -0.000085148 -0.000294038 21 1 -0.000114923 -0.000058075 0.000048212 22 1 0.000103524 0.000136613 -0.000153753 23 1 0.000130553 0.000153696 0.000406313 24 1 -0.000002455 -0.000210789 -0.000145147 25 8 -0.002480825 -0.000394213 -0.002328865 26 1 0.000650977 -0.000268511 -0.000167217 27 1 -0.000480821 -0.000158459 0.000252048 28 1 -0.000101810 -0.000003899 -0.000199624 29 7 -0.000629347 0.001157957 -0.000464202 30 6 0.004515551 -0.005068303 0.000540870 31 6 -0.000538601 -0.000476774 -0.000639907 32 6 0.000323738 0.000405375 0.000369981 33 6 -0.000205475 -0.001204973 0.000071493 34 1 0.000051256 -0.000110737 0.000136835 35 1 -0.000098220 0.000131537 -0.000240545 36 1 0.000185333 -0.000060618 -0.000085246 37 1 -0.000233549 -0.000069986 -0.000109485 38 1 0.000099329 0.000133160 0.000613410 39 1 -0.000024169 0.000351657 -0.000013488 40 8 -0.005857855 0.004342091 -0.001245835 41 1 -0.000284272 -0.000195445 -0.000002341 42 1 -0.000159458 -0.000078785 0.000131877 43 1 0.000043143 -0.000001427 -0.000098565 44 1 0.000005708 0.000113513 0.000058675 45 1 -0.000039008 -0.000004508 -0.000011237 46 1 0.004828635 -0.000039338 0.001632579 ------------------------------------------------------------------- Cartesian Forces: Max 0.005857855 RMS 0.001105870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005305925 RMS 0.000467511 Search for a local minimum. Step number 11 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 DE= -5.04D-04 DEPred=-3.85D-04 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 3.44D-01 DXNew= 2.5246D+00 1.0325D+00 Trust test= 1.31D+00 RLast= 3.44D-01 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 -1 1 1 0 0 1 0 Eigenvalues --- 0.00136 0.00235 0.00287 0.00288 0.00304 Eigenvalues --- 0.00416 0.00437 0.00499 0.00775 0.00914 Eigenvalues --- 0.01044 0.01224 0.01425 0.01555 0.01668 Eigenvalues --- 0.02148 0.02974 0.03078 0.03240 0.03348 Eigenvalues --- 0.03398 0.03537 0.03603 0.03680 0.04075 Eigenvalues --- 0.04467 0.04568 0.04728 0.04742 0.04870 Eigenvalues --- 0.04911 0.05145 0.05207 0.05290 0.05305 Eigenvalues --- 0.05394 0.05480 0.05532 0.05552 0.05576 Eigenvalues --- 0.05635 0.05821 0.05960 0.06062 0.06335 Eigenvalues --- 0.06805 0.06889 0.06959 0.07313 0.07813 Eigenvalues --- 0.08319 0.08420 0.08460 0.08500 0.08571 Eigenvalues --- 0.08597 0.08626 0.08736 0.09467 0.09499 Eigenvalues --- 0.10887 0.11011 0.12101 0.12434 0.12506 Eigenvalues --- 0.13739 0.15850 0.15973 0.15999 0.16001 Eigenvalues --- 0.16006 0.16028 0.16070 0.17072 0.17688 Eigenvalues --- 0.19382 0.21203 0.21673 0.21925 0.22113 Eigenvalues --- 0.22587 0.23161 0.23648 0.23949 0.24411 Eigenvalues --- 0.27533 0.27654 0.27760 0.27848 0.27916 Eigenvalues --- 0.27948 0.28167 0.28486 0.28924 0.28941 Eigenvalues --- 0.29684 0.30025 0.31457 0.31878 0.31893 Eigenvalues --- 0.31920 0.31940 0.31980 0.31986 0.32000 Eigenvalues --- 0.32012 0.32030 0.32041 0.32056 0.32062 Eigenvalues --- 0.32071 0.32089 0.32105 0.32130 0.32139 Eigenvalues --- 0.32162 0.32173 0.32206 0.32245 0.32263 Eigenvalues --- 0.32293 0.32372 0.32579 0.35499 0.36029 Eigenvalues --- 0.36547 0.37004 0.38250 0.44311 0.45950 Eigenvalues --- 0.84806 0.94590 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 RFO step: Lambda=-8.27186899D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.60727 -1.46388 -0.32945 0.18606 Iteration 1 RMS(Cart)= 0.08687094 RMS(Int)= 0.00212561 Iteration 2 RMS(Cart)= 0.00361942 RMS(Int)= 0.00070632 Iteration 3 RMS(Cart)= 0.00001518 RMS(Int)= 0.00070629 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00070629 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89638 -0.00008 -0.00136 0.00024 -0.00112 2.89526 R2 2.06728 -0.00002 0.00031 -0.00079 -0.00048 2.06680 R3 2.07102 0.00004 0.00006 -0.00030 -0.00023 2.07079 R4 2.07074 -0.00001 0.00039 -0.00077 -0.00038 2.07036 R5 2.90780 -0.00031 -0.00078 -0.00167 -0.00246 2.90534 R6 2.07474 -0.00002 0.00077 -0.00092 -0.00015 2.07459 R7 2.07049 0.00020 0.00064 -0.00006 0.00058 2.07107 R8 2.92556 0.00070 0.00465 0.00361 0.00810 2.93366 R9 2.06764 -0.00000 0.00092 -0.00128 -0.00036 2.06728 R10 2.81482 0.00006 0.00323 -0.00046 0.00251 2.81734 R11 2.94200 0.00106 0.00470 0.00636 0.01053 2.95253 R12 2.07323 -0.00042 -0.00047 -0.00224 -0.00272 2.07051 R13 2.06795 0.00055 0.00147 0.00099 0.00246 2.07040 R14 2.92005 -0.00043 -0.00015 -0.00234 -0.00249 2.91756 R15 2.06175 0.00018 -0.00243 0.00028 -0.00215 2.05960 R16 2.79536 0.00005 0.00331 -0.00159 0.00177 2.79713 R17 2.89333 -0.00030 -0.00284 -0.00015 -0.00299 2.89034 R18 2.07556 -0.00022 0.00101 -0.00177 -0.00076 2.07480 R19 2.07213 0.00038 0.00183 0.00023 0.00206 2.07419 R20 2.06749 0.00003 0.00039 -0.00062 -0.00023 2.06726 R21 2.07121 -0.00007 -0.00018 -0.00056 -0.00075 2.07047 R22 2.07046 0.00015 -0.00011 0.00021 0.00011 2.07056 R23 2.55000 -0.00142 -0.00459 -0.00382 -0.00906 2.54094 R24 2.79174 0.00055 0.00005 0.00176 0.00163 2.79337 R25 2.86171 -0.00038 0.00021 -0.00208 -0.00205 2.85966 R26 2.37192 0.00125 0.01272 -0.00099 0.01159 2.38351 R27 2.90488 0.00004 0.00070 -0.00033 0.00085 2.90572 R28 2.07440 0.00026 0.00029 0.00045 0.00073 2.07513 R29 2.06441 -0.00004 0.00065 -0.00126 -0.00061 2.06380 R30 2.91066 -0.00010 -0.00191 0.00102 -0.00062 2.91005 R31 2.06286 -0.00000 0.00131 -0.00143 -0.00012 2.06274 R32 2.06834 0.00015 0.00031 -0.00018 0.00014 2.06848 R33 2.07081 0.00010 0.00168 -0.00076 0.00092 2.07173 R34 2.06680 0.00012 0.00115 -0.00067 0.00049 2.06729 R35 2.55524 -0.00160 -0.07254 -0.03721 -0.10953 2.44571 R36 2.48553 0.00109 -0.00097 0.00405 0.00319 2.48872 R37 2.80677 -0.00092 -0.00311 -0.00207 -0.00534 2.80143 R38 2.84041 -0.00002 0.00297 -0.00132 0.00167 2.84208 R39 2.44810 -0.00531 0.00105 -0.00715 -0.00551 2.44259 R40 2.91380 -0.00004 0.00083 -0.00040 0.00068 2.91448 R41 2.07434 0.00050 -0.00247 0.00229 -0.00019 2.07416 R42 2.06735 -0.00010 0.00223 -0.00212 0.00011 2.06746 R43 2.91789 0.00014 0.00468 -0.00051 0.00424 2.92212 R44 2.06254 -0.00005 0.00201 -0.00186 0.00015 2.06269 R45 2.06554 0.00018 -0.00063 0.00015 -0.00048 2.06505 R46 2.07148 0.00005 -0.00162 0.00051 -0.00111 2.07037 R47 2.05941 0.00017 0.00326 -0.00117 0.00209 2.06150 R48 2.07135 0.00246 0.04375 0.01695 0.06099 2.13234 A1 1.92432 0.00017 0.00047 0.00146 0.00193 1.92624 A2 1.96783 -0.00020 -0.00361 -0.00059 -0.00419 1.96363 A3 1.93743 0.00005 0.00073 0.00012 0.00085 1.93828 A4 1.87484 -0.00001 0.00163 -0.00072 0.00091 1.87576 A5 1.87955 -0.00007 0.00134 -0.00052 0.00082 1.88037 A6 1.87640 0.00007 -0.00034 0.00018 -0.00016 1.87624 A7 1.99466 -0.00038 -0.00218 -0.00166 -0.00384 1.99082 A8 1.93740 -0.00006 -0.00037 -0.00183 -0.00219 1.93521 A9 1.90061 0.00018 0.00150 0.00181 0.00330 1.90391 A10 1.92250 0.00035 0.00280 0.00171 0.00450 1.92701 A11 1.85542 0.00008 -0.00050 0.00130 0.00080 1.85622 A12 1.84524 -0.00015 -0.00122 -0.00113 -0.00235 1.84289 A13 1.97269 0.00011 0.01423 -0.00335 0.01222 1.98491 A14 1.88570 -0.00004 -0.00121 -0.00003 -0.00169 1.88402 A15 1.93764 0.00026 0.00401 -0.00169 0.00373 1.94137 A16 1.89347 0.00005 -0.00525 0.00494 -0.00042 1.89306 A17 1.94310 -0.00025 -0.02464 0.00745 -0.01945 1.92365 A18 1.82367 -0.00014 0.01318 -0.00768 0.00545 1.82913 A19 2.00388 0.00046 -0.02400 0.01364 -0.01445 1.98943 A20 1.92265 0.00002 0.00398 -0.00810 -0.00296 1.91970 A21 1.85856 -0.00021 0.01079 0.00178 0.01388 1.87244 A22 1.94118 -0.00063 0.01372 -0.01497 -0.00036 1.94082 A23 1.88635 0.00020 -0.00427 0.00761 0.00494 1.89129 A24 1.84171 0.00017 0.00141 0.00027 0.00102 1.84273 A25 1.94894 0.00013 0.00078 -0.00098 0.00095 1.94988 A26 1.89962 -0.00007 -0.01297 0.00992 -0.00377 1.89585 A27 1.96583 0.00009 -0.01184 0.00438 -0.00807 1.95775 A28 1.86564 0.00012 0.00025 0.00194 0.00209 1.86774 A29 1.94067 -0.00027 0.00629 -0.00457 0.00199 1.94266 A30 1.83639 -0.00001 0.01861 -0.01090 0.00754 1.84393 A31 1.99784 -0.00048 0.00501 -0.00421 0.00078 1.99862 A32 1.91794 0.00021 0.00349 -0.00142 0.00206 1.92000 A33 1.85328 0.00037 -0.00795 0.00718 -0.00077 1.85251 A34 1.93348 0.00003 0.00168 -0.00286 -0.00120 1.93228 A35 1.90637 0.00003 -0.00111 0.00221 0.00111 1.90748 A36 1.84714 -0.00013 -0.00211 -0.00010 -0.00221 1.84493 A37 1.92501 0.00005 -0.00199 0.00121 -0.00078 1.92423 A38 1.94320 -0.00008 0.00221 -0.00131 0.00090 1.94410 A39 1.96003 0.00004 -0.00123 0.00084 -0.00039 1.95964 A40 1.87989 -0.00000 0.00079 -0.00069 0.00011 1.88000 A41 1.87203 0.00000 -0.00166 0.00100 -0.00067 1.87136 A42 1.88030 -0.00001 0.00189 -0.00107 0.00082 1.88112 A43 2.17154 0.00060 0.01043 0.00209 0.01064 2.18218 A44 2.12647 -0.00064 -0.00757 -0.00027 -0.00627 2.12021 A45 1.95625 0.00006 -0.00026 0.00072 0.00073 1.95698 A46 1.91498 0.00048 0.00080 0.00173 0.00284 1.91782 A47 2.21766 -0.00104 0.01316 -0.00654 0.00374 2.22140 A48 2.15054 0.00056 -0.01372 0.00484 -0.00658 2.14396 A49 1.80763 -0.00030 0.00318 -0.00404 -0.00135 1.80629 A50 1.87817 0.00034 -0.00587 0.00753 0.00176 1.87993 A51 1.93776 -0.00008 -0.00011 -0.00334 -0.00323 1.93453 A52 1.96351 -0.00007 0.00531 -0.00410 0.00151 1.96503 A53 2.00543 0.00016 -0.00207 0.00331 0.00118 2.00661 A54 1.86835 -0.00004 -0.00073 0.00086 0.00005 1.86840 A55 1.80620 0.00007 -0.00119 0.00099 -0.00002 1.80618 A56 1.97762 0.00011 0.00624 -0.00189 0.00431 1.98194 A57 1.92445 -0.00018 -0.00324 -0.00032 -0.00364 1.92081 A58 1.95423 -0.00010 0.00084 -0.00233 -0.00151 1.95272 A59 1.92089 0.00007 -0.00267 0.00343 0.00065 1.92155 A60 1.88030 0.00003 -0.00025 0.00029 0.00008 1.88038 A61 1.80956 -0.00036 0.00500 -0.00381 0.00077 1.81033 A62 1.91529 0.00014 -0.00104 0.00165 0.00071 1.91600 A63 1.92943 -0.00009 -0.00151 -0.00376 -0.00511 1.92432 A64 1.95211 0.00012 -0.00107 0.00317 0.00204 1.95416 A65 1.97462 0.00022 0.00146 0.00062 0.00235 1.97697 A66 1.88238 -0.00003 -0.00269 0.00189 -0.00087 1.88151 A67 2.11548 0.00122 0.00332 0.01247 0.01028 2.12576 A68 2.15118 -0.00015 0.00086 -0.00053 -0.00138 2.14980 A69 2.17175 -0.00028 -0.00707 -0.00210 -0.00786 2.16389 A70 1.95427 0.00042 0.00359 0.00274 0.00633 1.96060 A71 1.95682 -0.00064 0.00091 -0.00328 -0.00264 1.95419 A72 2.13885 0.00027 -0.00794 0.00366 -0.00503 2.13382 A73 2.18748 0.00036 0.00720 -0.00058 0.00753 2.19501 A74 1.80099 0.00025 0.00509 0.00059 0.00530 1.80628 A75 1.89748 -0.00027 -0.00186 -0.00351 -0.00513 1.89235 A76 1.91977 0.00014 0.00131 0.00289 0.00424 1.92401 A77 1.98299 -0.00016 -0.00523 -0.00021 -0.00540 1.97759 A78 2.00079 -0.00010 0.00185 -0.00108 0.00093 2.00172 A79 1.85992 0.00012 -0.00111 0.00121 0.00002 1.85994 A80 1.82189 0.00004 0.00318 0.00090 0.00367 1.82556 A81 1.97524 -0.00010 -0.00101 -0.00193 -0.00287 1.97237 A82 1.91951 0.00006 0.00283 0.00059 0.00362 1.92313 A83 1.94845 0.00007 0.00196 -0.00026 0.00176 1.95021 A84 1.91827 -0.00008 -0.00473 0.00056 -0.00398 1.91429 A85 1.88038 0.00001 -0.00224 0.00021 -0.00212 1.87826 A86 1.80803 0.00001 0.00689 -0.00171 0.00452 1.81256 A87 1.89681 -0.00021 0.00025 -0.00022 0.00022 1.89704 A88 1.92441 0.00023 -0.00211 0.00240 0.00045 1.92487 A89 1.96934 0.00000 0.00642 -0.00147 0.00484 1.97418 A90 1.97445 -0.00008 -0.00819 0.00020 -0.00757 1.96688 A91 1.88866 0.00005 -0.00275 0.00081 -0.00202 1.88664 A92 1.94982 0.00072 0.00767 0.00344 0.01102 1.96084 A93 2.98783 -0.00138 0.01859 -0.00505 0.01075 2.99858 D1 3.08899 -0.00001 0.02078 -0.00173 0.01905 3.10804 D2 -1.00700 0.00011 0.02254 -0.00224 0.02031 -0.98669 D3 1.01747 -0.00000 0.02175 -0.00358 0.01817 1.03565 D4 -1.09891 -0.00005 0.02078 -0.00202 0.01875 -1.08016 D5 1.08828 0.00007 0.02254 -0.00254 0.02000 1.10828 D6 3.11275 -0.00004 0.02174 -0.00387 0.01787 3.13062 D7 1.00764 -0.00006 0.01834 -0.00211 0.01623 1.02387 D8 -3.08836 0.00006 0.02010 -0.00262 0.01749 -3.07087 D9 -1.06388 -0.00005 0.01931 -0.00396 0.01535 -1.04853 D10 -3.02239 -0.00016 0.01322 -0.03537 -0.02261 -3.04500 D11 -0.92703 -0.00006 0.01469 -0.03130 -0.01663 -0.94366 D12 1.06298 -0.00012 0.03183 -0.04137 -0.00909 1.05389 D13 1.06578 -0.00007 0.01310 -0.03302 -0.02036 1.04541 D14 -3.12206 0.00003 0.01457 -0.02894 -0.01438 -3.13644 D15 -1.13204 -0.00002 0.03171 -0.03902 -0.00684 -1.13888 D16 -0.92544 -0.00011 0.01343 -0.03322 -0.02023 -0.94567 D17 1.16991 -0.00001 0.01490 -0.02914 -0.01425 1.15566 D18 -3.12326 -0.00006 0.03205 -0.03922 -0.00671 -3.12997 D19 2.70062 0.00033 -0.08763 0.02063 -0.06642 2.63420 D20 -1.37504 -0.00014 -0.08455 0.00430 -0.08066 -1.45570 D21 0.61380 -0.00005 -0.07533 0.00161 -0.07348 0.54032 D22 0.60972 0.00028 -0.09153 0.01941 -0.07176 0.53796 D23 2.81725 -0.00019 -0.08845 0.00308 -0.08600 2.73125 D24 -1.47710 -0.00010 -0.07924 0.00039 -0.07882 -1.55592 D25 -1.38768 0.00056 -0.09077 0.02173 -0.06759 -1.45526 D26 0.81985 0.00008 -0.08769 0.00539 -0.08183 0.73802 D27 2.80869 0.00018 -0.07848 0.00271 -0.07465 2.73404 D28 -2.52221 -0.00022 -0.03606 -0.02234 -0.05879 -2.58100 D29 0.74626 -0.00015 -0.00815 -0.02363 -0.03173 0.71454 D30 1.54679 -0.00037 -0.03897 -0.02235 -0.06277 1.48401 D31 -1.46792 -0.00030 -0.01106 -0.02365 -0.03571 -1.50364 D32 -0.49360 -0.00023 -0.02832 -0.02744 -0.05592 -0.54952 D33 2.77487 -0.00015 -0.00041 -0.02874 -0.02885 2.74602 D34 -2.21163 -0.00010 0.11072 0.00719 0.11753 -2.09411 D35 -0.15614 0.00008 0.10332 0.01523 0.11829 -0.03785 D36 1.87332 0.00008 0.11101 0.01065 0.12048 1.99380 D37 1.87358 0.00003 0.11288 0.01994 0.13340 2.00699 D38 -2.35411 0.00021 0.10548 0.02798 0.13417 -2.21995 D39 -0.32465 0.00021 0.11317 0.02340 0.13635 -0.18829 D40 -0.14034 0.00006 0.10619 0.02334 0.12947 -0.01087 D41 1.91515 0.00024 0.09878 0.03138 0.13024 2.04539 D42 -2.33857 0.00024 0.10647 0.02680 0.13243 -2.20614 D43 3.05931 0.00008 0.01323 -0.00564 0.00740 3.06671 D44 -1.03539 -0.00008 0.02211 -0.01387 0.00806 -1.02733 D45 0.95471 0.00007 0.01714 -0.01089 0.00607 0.96078 D46 0.98352 0.00001 0.02841 -0.01835 0.01014 0.99366 D47 -3.11118 -0.00015 0.03730 -0.02658 0.01081 -3.10037 D48 -1.12108 -0.00000 0.03233 -0.02360 0.00882 -1.11226 D49 -1.01189 0.00009 0.00305 -0.00418 -0.00103 -1.01292 D50 1.17660 -0.00007 0.01193 -0.01240 -0.00036 1.17623 D51 -3.11648 0.00008 0.00696 -0.00943 -0.00236 -3.11885 D52 -2.12668 0.00062 0.01669 0.02672 0.04548 -2.08120 D53 1.29153 0.00051 0.00388 0.01472 0.02027 1.31180 D54 1.95382 0.00059 0.01989 0.02825 0.04895 2.00277 D55 -0.91116 0.00048 0.00708 0.01626 0.02374 -0.88742 D56 -0.05977 0.00058 0.00633 0.03426 0.04125 -0.01852 D57 -2.92475 0.00047 -0.00649 0.02227 0.01604 -2.90870 D58 -3.05349 -0.00009 0.02261 -0.01647 0.00615 -3.04734 D59 -0.96756 -0.00011 0.02373 -0.01738 0.00635 -0.96121 D60 1.14268 -0.00015 0.02688 -0.01911 0.00778 1.15046 D61 1.04939 -0.00002 0.01268 -0.00892 0.00375 1.05314 D62 3.13532 -0.00004 0.01380 -0.00984 0.00396 3.13928 D63 -1.03763 -0.00008 0.01695 -0.01156 0.00538 -1.03225 D64 -0.97857 0.00010 0.01493 -0.00847 0.00646 -0.97210 D65 1.10736 0.00008 0.01605 -0.00938 0.00667 1.11403 D66 -3.06558 0.00004 0.01920 -0.01111 0.00809 -3.05749 D67 -2.90184 0.00022 -0.00743 -0.00066 -0.00863 -2.91047 D68 0.24051 0.00010 0.02424 -0.03626 -0.01168 0.22882 D69 -0.01333 0.00021 0.00303 0.01015 0.01337 0.00005 D70 3.12902 0.00009 0.03470 -0.02545 0.01032 3.13934 D71 -3.08424 0.00007 0.00322 0.00746 0.01032 -3.07391 D72 1.11118 0.00006 0.00221 0.00506 0.00716 1.11834 D73 -0.96292 0.00007 0.00712 0.00401 0.01093 -0.95199 D74 0.30294 -0.00012 -0.00993 -0.00341 -0.01355 0.28939 D75 -1.78483 -0.00013 -0.01094 -0.00581 -0.01671 -1.80154 D76 2.42426 -0.00012 -0.00603 -0.00686 -0.01295 2.41131 D77 -0.28249 -0.00020 0.00564 -0.01268 -0.00712 -0.28961 D78 1.80001 -0.00028 0.01064 -0.01596 -0.00526 1.79475 D79 -2.44387 -0.00016 0.00621 -0.01231 -0.00594 -2.44981 D80 2.85838 -0.00009 -0.02496 0.02127 -0.00422 2.85415 D81 -1.34230 -0.00016 -0.01997 0.01799 -0.00237 -1.34467 D82 0.69700 -0.00005 -0.02439 0.02164 -0.00304 0.69396 D83 0.54648 -0.00032 -0.09453 -0.00014 -0.09543 0.45105 D84 -2.59426 -0.00046 -0.05866 -0.04019 -0.09885 -2.69311 D85 0.44602 0.00012 -0.01222 0.01049 -0.00178 0.44424 D86 2.56630 0.00010 -0.00858 0.00727 -0.00127 2.56503 D87 -1.60788 0.00009 -0.00695 0.00611 -0.00084 -1.60873 D88 -1.57690 -0.00008 -0.00962 0.00587 -0.00378 -1.58068 D89 0.54338 -0.00010 -0.00597 0.00265 -0.00327 0.54011 D90 2.65238 -0.00011 -0.00435 0.00149 -0.00285 2.64954 D91 2.56246 -0.00010 -0.01133 0.00544 -0.00604 2.55642 D92 -1.60044 -0.00011 -0.00769 0.00222 -0.00553 -1.60597 D93 0.50856 -0.00013 -0.00607 0.00106 -0.00510 0.50346 D94 -0.45435 0.00003 0.01350 -0.00494 0.00870 -0.44566 D95 1.60808 0.00004 0.01468 -0.00366 0.01100 1.61908 D96 -2.54512 0.00025 0.01141 0.00168 0.01315 -2.53197 D97 -2.59029 -0.00010 0.00628 -0.00203 0.00432 -2.58597 D98 -0.52786 -0.00008 0.00746 -0.00074 0.00662 -0.52124 D99 1.60213 0.00013 0.00419 0.00460 0.00877 1.61090 D100 1.60203 -0.00011 0.00785 -0.00318 0.00477 1.60679 D101 -2.61873 -0.00010 0.00903 -0.00190 0.00707 -2.61166 D102 -0.48874 0.00011 0.00576 0.00344 0.00922 -0.47952 D103 0.67869 0.00027 -0.03036 -0.01089 -0.04169 0.63700 D104 -3.08471 0.00010 0.03363 0.00425 0.03862 -3.04609 D105 0.04851 -0.00007 0.04759 -0.01949 0.02848 0.07699 D106 -0.05590 -0.00001 0.00824 0.00511 0.01350 -0.04240 D107 3.07732 -0.00018 0.02219 -0.01863 0.00336 3.08068 D108 -2.98003 -0.00020 -0.05766 -0.00163 -0.06000 -3.04003 D109 1.20505 -0.00011 -0.06884 0.00108 -0.06814 1.13691 D110 -0.86238 -0.00018 -0.06440 -0.00117 -0.06608 -0.92846 D111 0.27592 -0.00011 -0.03242 -0.00263 -0.03515 0.24077 D112 -1.82218 -0.00001 -0.04360 0.00008 -0.04329 -1.86548 D113 2.39357 -0.00008 -0.03917 -0.00217 -0.04124 2.35233 D114 -0.18916 0.00009 0.01941 -0.00546 0.01386 -0.17529 D115 1.92130 -0.00009 0.01525 -0.00707 0.00799 1.92930 D116 -2.33145 -0.00002 0.01354 -0.00601 0.00743 -2.32402 D117 2.96109 0.00026 0.00517 0.01904 0.02450 2.98559 D118 -1.21164 0.00008 0.00101 0.01744 0.01864 -1.19300 D119 0.81879 0.00016 -0.00071 0.01850 0.01808 0.83687 D120 -1.82679 -0.00026 -0.06072 -0.00172 -0.05986 -1.88664 D121 1.30530 -0.00046 -0.04496 -0.02868 -0.07151 1.23379 D122 0.34006 -0.00013 -0.03826 0.00399 -0.03410 0.30596 D123 2.46225 -0.00008 -0.03433 0.00317 -0.03114 2.43111 D124 -1.71699 -0.00009 -0.03586 0.00255 -0.03322 -1.75021 D125 -1.71120 0.00011 -0.03665 0.00793 -0.02856 -1.73976 D126 0.41099 0.00016 -0.03272 0.00712 -0.02560 0.38539 D127 2.51494 0.00016 -0.03426 0.00650 -0.02767 2.48726 D128 2.42735 0.00016 -0.03228 0.00732 -0.02488 2.40247 D129 -1.73364 0.00021 -0.02835 0.00651 -0.02193 -1.75557 D130 0.37030 0.00020 -0.02989 0.00589 -0.02400 0.34630 D131 -0.37146 0.00017 0.04247 -0.00079 0.04161 -0.32984 D132 1.67658 -0.00008 0.04996 -0.00280 0.04701 1.72360 D133 -2.45512 -0.00007 0.04492 -0.00271 0.04218 -2.41295 D134 -2.51126 0.00023 0.04059 0.00113 0.04177 -2.46949 D135 -0.46322 -0.00002 0.04808 -0.00088 0.04717 -0.41605 D136 1.68826 -0.00001 0.04304 -0.00079 0.04233 1.73059 D137 1.68645 0.00022 0.04528 0.00067 0.04592 1.73236 D138 -2.54870 -0.00003 0.05278 -0.00135 0.05132 -2.49738 D139 -0.39722 -0.00002 0.04774 -0.00125 0.04648 -0.35074 D140 0.16645 0.00056 0.12886 0.04665 0.17567 0.34212 Item Value Threshold Converged? Maximum Force 0.005306 0.000450 NO RMS Force 0.000468 0.000300 NO Maximum Displacement 0.404137 0.001800 NO RMS Displacement 0.086048 0.001200 NO Predicted change in Energy=-5.265873D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.265810 -0.443387 0.252954 2 6 0 -0.108018 0.031308 1.701096 3 6 0 1.352788 0.196445 2.151091 4 6 0 1.507223 0.545396 3.655889 5 6 0 2.839801 0.035535 4.292608 6 6 0 2.578471 -0.939529 5.460772 7 6 0 3.839864 -1.558697 6.064837 8 1 0 3.571760 -2.305934 6.817485 9 1 0 4.445429 -2.057932 5.300317 10 1 0 4.472866 -0.813228 6.558934 11 1 0 1.979186 -0.444640 6.236277 12 1 0 1.941296 -1.736496 5.056291 13 1 0 3.398503 -0.515452 3.536214 14 7 0 3.722003 1.148941 4.708507 15 6 0 4.959896 1.371715 4.233152 16 6 0 5.672412 2.381734 5.106173 17 6 0 4.531964 3.031378 5.907228 18 6 0 3.439075 1.946572 5.920438 19 1 0 3.506031 1.307833 6.808935 20 1 0 2.424844 2.354276 5.877274 21 1 0 4.822181 3.328801 6.916584 22 1 0 4.169532 3.924082 5.387755 23 1 0 6.377174 1.832976 5.744942 24 1 0 6.261468 3.072785 4.499398 25 8 0 5.495667 0.844378 3.220362 26 1 0 1.384108 1.623884 3.804858 27 1 0 0.670257 0.077657 4.186050 28 1 0 1.873338 -0.746324 1.958854 29 7 0 2.065410 1.202738 1.313092 30 6 0 3.350329 1.128130 1.034105 31 6 0 3.834299 2.338366 0.283764 32 6 0 2.532147 3.079384 -0.082170 33 6 0 1.464463 2.480935 0.862826 34 1 0 1.268968 3.105714 1.741323 35 1 0 0.514010 2.295770 0.360415 36 1 0 2.611123 4.162132 0.031220 37 1 0 2.260775 2.874531 -1.120708 38 1 0 4.491850 2.916738 0.945453 39 1 0 4.443149 2.034123 -0.572795 40 8 0 4.078641 0.124945 1.400023 41 1 0 -0.668473 0.959737 1.871778 42 1 0 -0.555651 -0.710568 2.372198 43 1 0 -1.323839 -0.572755 0.007957 44 1 0 0.154817 0.265530 -0.469071 45 1 0 0.232890 -1.406487 0.097886 46 1 0 4.790805 0.393074 2.233202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532106 0.000000 3 C 2.575300 1.537440 0.000000 4 C 3.962488 2.587375 1.552429 0.000000 5 C 5.117909 3.924996 2.612124 1.562412 0.000000 6 C 5.954617 4.721749 3.707657 2.571027 1.543907 7 C 7.202670 6.095583 4.958173 3.958719 2.585053 8 H 7.828735 6.721674 5.741164 4.731605 3.520404 9 H 7.090726 6.168727 4.956235 4.256115 2.824203 10 H 7.896658 6.730255 5.493942 4.366757 2.919509 11 H 6.390631 5.015059 4.182357 2.803805 2.179237 12 H 5.442012 4.310702 3.538755 2.712301 2.128525 13 H 4.920587 3.995284 2.571052 2.171788 1.089894 14 N 6.187901 4.996268 3.613973 2.525376 1.480178 15 C 6.815026 5.821663 4.327524 3.596802 2.506734 16 C 8.172975 7.108616 5.671608 4.777474 3.766991 17 C 8.189227 6.944163 5.679134 4.516380 3.800722 18 C 7.180421 5.835491 4.650109 3.289913 2.580895 19 H 7.763662 6.385992 5.250443 3.810281 2.897327 20 H 6.833704 5.408515 4.437338 3.008093 2.838998 21 H 9.193531 7.898205 6.675197 5.419263 4.654103 22 H 8.069276 6.858759 5.683776 4.637107 4.253037 23 H 8.914762 7.852159 6.390496 5.453294 4.225289 24 H 8.544069 7.592854 6.154918 5.449958 4.579897 25 O 6.607455 5.862640 4.327425 4.023278 2.976166 26 H 4.428528 3.031263 2.184835 1.095666 2.209025 27 H 4.076390 2.604392 2.149655 1.095611 2.172567 28 H 2.752784 2.144043 1.093957 2.163911 2.644194 29 N 3.044373 2.499317 1.490872 2.496472 3.292349 30 C 4.019493 3.688911 2.471005 3.257357 3.474514 31 C 4.954794 4.782594 3.772616 4.472276 4.728941 32 C 4.511184 4.409226 3.832711 4.630837 5.338384 33 C 3.452165 3.029202 2.625069 3.398432 4.431133 34 H 4.143296 3.368929 2.939180 3.205863 4.289821 35 H 2.850026 2.704095 2.883962 3.861403 5.097068 36 H 5.434769 5.219762 4.669468 5.238091 5.936373 37 H 4.390804 4.653781 4.324495 5.367364 6.139964 38 H 5.865604 5.482288 4.325189 4.677363 4.715299 39 H 5.384627 5.467629 4.510758 5.358893 5.498838 40 O 4.529130 4.198514 2.828336 3.446433 3.147978 41 H 2.179790 1.097826 2.178561 2.844009 4.361485 42 H 2.155595 1.095962 2.124548 2.735098 3.971617 43 H 1.093703 2.170215 3.514119 4.751062 6.005344 44 H 1.095815 2.198537 2.881867 4.350015 5.471346 45 H 1.095587 2.180311 2.835351 4.253606 5.145008 46 H 5.494579 4.940899 3.444614 3.581781 2.859266 6 7 8 9 10 6 C 0.000000 7 C 1.529502 0.000000 8 H 2.166646 1.093948 0.000000 9 H 2.182224 1.095644 1.768220 0.000000 10 H 2.193317 1.095695 1.762671 1.770355 0.000000 11 H 1.097937 2.175463 2.517639 3.092101 2.541339 12 H 1.097613 2.157160 2.466673 2.536445 3.085321 13 H 2.134530 2.770757 3.742003 2.566585 3.221764 14 N 2.497053 3.030648 4.050496 3.340302 2.799640 15 C 3.538372 3.632747 4.704338 3.628497 3.228070 16 C 4.552911 4.450199 5.414384 4.610186 3.709072 17 C 4.447871 4.644635 5.498859 5.126100 3.899899 18 C 3.046556 3.531061 4.348114 4.175326 3.015443 19 H 2.780026 2.980289 3.614374 3.806149 2.344391 20 H 3.323586 4.165191 4.890497 4.887046 3.833032 21 H 5.037088 5.057475 5.772660 5.636591 4.172090 22 H 5.117765 5.534256 6.419856 5.989012 4.889354 23 H 4.711440 4.247789 5.113831 4.366749 3.360263 24 H 5.530585 5.455767 6.445050 5.501248 4.747830 25 O 4.088006 4.075229 5.154142 3.721911 3.865210 26 H 3.277139 4.611623 5.413428 5.016358 4.802590 27 H 2.510152 4.031613 4.585267 4.478197 4.569911 28 H 3.577425 4.624529 5.378040 4.416032 5.284199 29 N 4.696359 5.775231 6.699120 5.674013 6.113822 30 C 4.946349 5.724243 6.729734 5.436065 5.962609 31 C 6.254847 6.971939 8.020471 6.698262 7.051104 32 C 6.846752 7.810737 8.814062 7.682696 7.938708 33 C 5.837953 7.001577 7.925451 7.012759 7.235167 34 H 5.649167 6.859957 7.768925 7.029906 6.988022 35 H 6.383009 7.645826 8.498192 7.668990 7.984989 36 H 7.450372 8.404893 9.424017 8.355672 8.416136 37 H 7.613400 8.589476 9.569264 8.386385 8.801694 38 H 6.238583 6.831010 7.912246 6.611682 6.739746 39 H 6.980226 7.571688 8.614618 7.158097 7.679183 40 O 4.457947 4.965093 5.959446 4.484615 5.258321 41 H 5.199109 6.652019 7.287263 6.856617 7.179568 42 H 4.406182 5.803057 6.272264 5.949796 6.544103 43 H 6.715337 8.020082 8.563905 7.968643 8.750710 44 H 6.518382 7.720060 8.448777 7.556035 8.318781 45 H 5.871997 6.974090 7.557121 6.725708 7.750774 46 H 4.133698 4.403989 5.457689 3.941308 4.502023 11 12 13 14 15 11 H 0.000000 12 H 1.750055 0.000000 13 H 3.051200 2.434140 0.000000 14 N 2.812649 3.408463 2.061342 0.000000 15 C 4.024461 4.410269 2.546580 1.344607 0.000000 16 C 4.785963 5.557295 4.003639 2.341369 1.513269 17 C 4.325234 5.492565 4.414345 2.374139 2.395858 18 C 2.819383 4.068793 3.427497 1.478188 2.343137 19 H 2.393816 3.845529 3.747885 2.117472 2.958456 20 H 2.856820 4.200267 3.829349 2.121667 3.177271 21 H 4.773289 6.116977 5.313384 3.292079 3.324148 22 H 4.960175 6.092376 4.871566 2.891897 2.910732 23 H 4.977071 5.735188 4.389313 2.931216 2.122957 24 H 5.807492 6.488698 4.690388 3.192771 2.158383 25 O 4.808633 4.760788 2.519325 2.335213 1.261301 26 H 3.247261 3.628869 2.950714 2.551060 3.610164 27 H 2.487875 2.379917 2.866599 3.276243 4.480827 28 H 4.289355 3.252564 2.206240 3.817091 4.380110 29 N 5.192210 4.760887 3.109917 3.778365 4.115016 30 C 5.605019 5.135119 2.994033 3.693211 3.589421 31 C 6.827809 6.554767 4.348865 4.583197 4.218892 32 C 7.255845 7.067219 5.173598 5.300279 5.237567 33 C 6.139862 5.966510 4.457112 4.654026 4.980715 34 H 5.771831 5.906609 4.568303 4.318625 4.779008 35 H 6.646980 6.351973 5.129227 5.523798 5.968072 36 H 7.753994 7.777777 5.897859 5.673657 5.564117 37 H 8.075978 7.714853 5.871399 6.252407 6.181224 38 H 6.753160 6.712444 4.437046 4.228280 3.662668 39 H 7.653681 7.222426 4.947279 5.403309 4.878826 40 O 5.302970 4.626175 2.331524 3.481641 3.218333 41 H 5.294453 4.921553 4.635388 5.230594 6.117545 42 H 4.628956 3.806788 4.126541 5.216746 6.182258 43 H 7.051125 6.123812 5.895116 7.107738 7.817837 44 H 6.985296 6.142413 5.212843 6.349216 6.813467 45 H 6.454034 5.254840 4.757851 6.321547 6.867563 46 H 4.963021 4.541432 2.112289 2.800144 2.232965 16 17 18 19 20 16 C 0.000000 17 C 1.537643 0.000000 18 C 2.416648 1.539930 0.000000 19 H 2.957342 2.199141 1.096311 0.000000 20 H 3.337971 2.213441 1.093961 1.769746 0.000000 21 H 2.213011 1.091553 2.194503 2.414156 2.788743 22 H 2.171814 1.094591 2.174366 3.050368 2.397469 23 H 1.098113 2.206197 2.945526 3.106657 3.988756 24 H 1.092114 2.230444 3.354640 4.005178 4.139382 25 O 2.439464 3.595962 3.568587 4.129322 4.332312 26 H 4.545031 4.038563 2.966934 3.691467 2.431360 27 H 5.583633 5.157490 3.763947 4.053946 3.334937 28 H 5.841518 6.076922 5.039580 5.514394 5.027116 29 N 5.365441 5.525748 4.864965 5.682493 4.720910 30 C 4.852353 5.363389 4.955197 5.779724 5.080969 31 C 5.161024 5.708795 5.664080 6.614198 5.768376 32 C 6.104660 6.314623 6.175523 7.181516 6.004354 33 C 5.976844 5.929464 5.455646 6.395341 5.107158 34 H 5.588978 5.292205 4.849534 5.823875 4.359678 35 H 7.009901 6.888556 6.292202 7.177160 5.838702 36 H 6.188413 6.284560 6.346424 7.408462 6.122041 37 H 7.117314 7.387474 7.199114 8.178291 7.019212 38 H 4.357929 4.963261 5.176875 6.159614 5.376963 39 H 5.820876 6.556912 6.570989 7.476338 6.766050 40 O 4.622635 5.382169 4.915437 5.566277 5.267896 41 H 7.258802 6.900804 5.851277 6.474811 5.249509 42 H 7.471661 7.237570 5.967264 6.344750 5.528307 43 H 9.147040 9.059890 7.999362 8.550881 7.554404 44 H 8.124378 8.213800 7.378217 8.080000 7.056343 45 H 8.307945 8.480869 7.444780 7.944758 7.235283 46 H 3.603604 4.530575 4.223297 4.839914 4.766901 21 22 23 24 25 21 H 0.000000 22 H 1.765681 0.000000 23 H 2.455248 3.061698 0.000000 24 H 2.824868 2.426949 1.761220 0.000000 25 O 4.504220 3.992594 2.850944 2.681079 0.000000 26 H 4.940640 3.943990 5.360816 5.135206 4.225421 27 H 5.938369 5.337041 6.170914 6.350639 4.980462 28 H 7.062677 6.232380 6.424312 6.347886 4.152470 29 N 6.596898 5.332534 6.215287 5.590754 3.941163 30 C 6.450803 5.238579 5.643632 4.925918 3.076152 31 C 6.778730 5.355147 6.045337 4.919562 3.689953 32 C 7.368109 5.771882 7.091755 5.907508 4.968342 33 C 6.974320 5.465808 6.956266 6.048653 4.948424 34 H 6.281594 4.730694 6.613818 5.703781 5.016591 35 H 7.912701 6.425604 7.973957 7.125181 5.924757 36 H 7.279523 5.583706 7.228743 5.871653 5.431272 37 H 8.447794 6.863308 8.072591 6.901481 5.781949 38 H 5.994442 4.566473 5.269164 3.973214 3.236902 39 H 7.609905 6.258990 6.610197 5.487463 4.112338 40 O 6.422616 5.508513 5.203743 4.802148 2.416440 41 H 7.823670 6.675008 8.087341 7.706714 6.310992 42 H 8.117205 7.273302 8.118441 8.081575 6.305212 43 H 10.036176 8.907351 9.899805 9.539386 7.670299 44 H 9.258284 7.987825 8.932444 8.358083 6.517028 45 H 9.485736 8.479082 8.951848 8.705225 6.520205 46 H 5.527526 4.775480 4.113660 3.805174 1.294214 26 27 28 29 30 26 H 0.000000 27 H 1.745196 0.000000 28 H 3.043840 2.662095 0.000000 29 N 2.617334 3.386170 2.062218 0.000000 30 C 3.433493 4.268611 2.559345 1.316973 0.000000 31 C 4.348795 5.509066 4.020773 2.340541 1.503964 32 C 4.306444 5.540280 4.385870 2.384617 2.392254 33 C 3.065379 4.177359 3.432733 1.482452 2.327210 34 H 2.543080 3.937547 3.905225 2.106898 2.956867 35 H 3.615618 4.424921 3.695554 2.123477 3.140374 36 H 4.710479 6.141051 5.324758 3.270934 3.279843 37 H 5.156924 6.205960 4.769110 2.959128 2.979977 38 H 4.416529 5.759030 4.615367 2.993420 2.123687 39 H 5.356292 6.380366 4.554565 3.146650 2.144109 40 O 3.910314 4.402415 2.436137 2.285233 1.292562 41 H 2.896719 2.815336 3.062520 2.800946 4.108628 42 H 3.356314 2.326845 2.464167 3.413562 4.519733 43 H 5.155062 4.675031 3.749409 4.042619 5.078764 44 H 4.650027 4.687337 3.141971 2.775757 3.635232 45 H 4.924439 4.371162 2.567116 3.412171 4.125436 46 H 3.948491 4.570779 3.144060 2.988300 2.013234 31 32 33 34 35 31 C 0.000000 32 C 1.542276 0.000000 33 C 2.443719 1.546321 0.000000 34 H 3.048643 2.218432 1.095593 0.000000 35 H 3.321447 2.209708 1.090900 1.769994 0.000000 36 H 2.210443 1.091530 2.198368 2.416992 2.826581 37 H 2.176233 1.092780 2.173348 3.037820 2.362177 38 H 1.097597 2.218760 3.059709 3.325070 4.068302 39 H 1.094054 2.232758 3.336647 4.071716 4.046909 40 O 2.490978 3.649281 3.559943 4.110442 4.301147 41 H 4.969644 4.307527 2.807391 2.894117 2.338262 42 H 5.738398 5.470114 4.067524 4.276826 3.772202 43 H 5.929341 5.311767 4.222612 4.822690 3.424960 44 H 4.289755 3.703939 2.897782 3.767468 2.222373 45 H 5.198906 5.044010 4.148970 4.912667 3.722185 46 H 2.915369 4.204610 4.159525 4.472550 5.041683 36 37 38 39 40 36 H 0.000000 37 H 1.762838 0.000000 38 H 2.433919 3.041133 0.000000 39 H 2.872207 2.401926 1.756831 0.000000 40 O 4.508449 4.149572 2.858581 2.769447 0.000000 41 H 4.939508 4.604553 5.596147 5.767055 4.842987 42 H 6.265128 5.743307 6.377320 6.418279 4.808312 43 H 6.156592 5.099719 6.846729 6.355410 5.622403 44 H 4.633275 3.415637 5.276327 4.639878 4.348525 45 H 6.055572 4.891258 6.127592 5.478493 4.339429 46 H 4.879092 4.879282 2.848957 3.269178 1.128387 41 42 43 44 45 41 H 0.000000 42 H 1.747302 0.000000 43 H 2.500373 2.489727 0.000000 44 H 2.576685 3.087125 1.765419 0.000000 45 H 3.091628 2.505713 1.768220 1.767251 0.000000 46 H 5.500496 5.460947 6.578253 5.367581 5.345333 46 46 H 0.000000 Stoichiometry C15H27N2O2(1+) Framework group C1[X(C15H27N2O2)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.055001 1.932284 0.128158 2 6 0 -2.746350 2.032812 -0.662206 3 6 0 -1.594947 1.198702 -0.077181 4 6 0 -0.238708 1.410996 -0.802150 5 6 0 1.010272 1.200328 0.112618 6 6 0 1.874206 2.476699 0.202861 7 6 0 3.058963 2.374363 1.164762 8 1 0 3.564142 3.341149 1.247464 9 1 0 2.734010 2.080991 2.169140 10 1 0 3.805329 1.646061 0.828517 11 1 0 2.211845 2.773384 -0.798860 12 1 0 1.202264 3.276845 0.539036 13 1 0 0.668003 0.974855 1.122510 14 7 0 1.818092 0.032530 -0.305232 15 6 0 2.065312 -1.047373 0.456780 16 6 0 3.172893 -1.871727 -0.162645 17 6 0 3.245167 -1.348197 -1.606611 18 6 0 2.690384 0.084176 -1.497490 19 1 0 3.486683 0.821675 -1.342894 20 1 0 2.114551 0.392673 -2.374985 21 1 0 4.252729 -1.363360 -2.026226 22 1 0 2.603914 -1.951358 -2.257089 23 1 0 4.092728 -1.674855 0.403921 24 1 0 2.961522 -2.939116 -0.069275 25 8 0 1.492927 -1.369844 1.533473 26 1 0 -0.187734 0.777235 -1.694469 27 1 0 -0.225418 2.442076 -1.172364 28 1 0 -1.474300 1.480488 0.972954 29 7 0 -1.940620 -0.251189 -0.045175 30 6 0 -1.498869 -1.077075 0.880668 31 6 0 -1.892737 -2.500904 0.598736 32 6 0 -2.897929 -2.372712 -0.563921 33 6 0 -2.652730 -0.957514 -1.136810 34 1 0 -2.015825 -0.958831 -2.028255 35 1 0 -3.579169 -0.436794 -1.383033 36 1 0 -2.770584 -3.144633 -1.325077 37 1 0 -3.921243 -2.445121 -0.187420 38 1 0 -0.989422 -3.064325 0.331719 39 1 0 -2.296050 -2.967966 1.502144 40 8 0 -0.793902 -0.673172 1.885954 41 1 0 -2.906222 1.777365 -1.717863 42 1 0 -2.405218 3.074327 -0.659586 43 1 0 -4.820103 2.573024 -0.319345 44 1 0 -4.453314 0.911702 0.152014 45 1 0 -3.914111 2.255294 1.165522 46 1 0 0.286943 -0.987196 1.805822 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5196930 0.2853038 0.2291345 Standard basis: 6-31G(d) (6D, 7F) There are 339 symmetry adapted cartesian basis functions of A symmetry. There are 339 symmetry adapted basis functions of A symmetry. 339 basis functions, 640 primitive gaussians, 339 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1638.1332905103 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 339 RedAO= T EigKep= 2.37D-03 NBF= 339 NBsUse= 339 1.00D-06 EigRej= -1.00D+00 NBFU= 339 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134864/Gau-1891055.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999963 -0.006536 0.002765 -0.004914 Ang= -0.99 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -847.640947296 A.U. after 12 cycles NFock= 12 Conv=0.64D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000064768 -0.000261114 -0.000020728 2 6 0.000269873 0.000722563 0.000774705 3 6 0.000328751 0.001584873 0.000308142 4 6 -0.001096640 -0.003063578 -0.000242879 5 6 -0.001516289 0.001616565 0.000351579 6 6 -0.000802564 0.000484657 -0.000687095 7 6 0.000144412 -0.000151622 0.000317356 8 1 0.000106039 -0.000160167 0.000076810 9 1 0.000108441 -0.000169846 -0.000126932 10 1 0.000253128 0.000000964 -0.000146714 11 1 0.000037079 0.000069879 -0.000016003 12 1 0.000062025 0.000100713 0.000160629 13 1 0.001021941 0.000311339 0.000573096 14 7 0.001632770 -0.002194066 0.000019997 15 6 -0.000300977 0.000517480 -0.000130297 16 6 0.000461699 -0.000686959 -0.000490793 17 6 -0.000303415 -0.000066786 -0.000591677 18 6 -0.000389017 0.000339093 0.001306957 19 1 0.000132568 0.000094496 -0.000515291 20 1 0.000074714 0.000099443 -0.000223227 21 1 0.000347727 -0.000147436 -0.000088569 22 1 -0.000065407 0.000059171 0.000047325 23 1 -0.000089824 0.000086399 0.000193340 24 1 0.000091682 0.000189093 -0.000016478 25 8 -0.002530044 0.000676328 0.000163123 26 1 0.000697591 0.000384478 -0.000158181 27 1 -0.000041723 -0.000012038 -0.000223530 28 1 -0.000010751 0.000000876 -0.000648949 29 7 -0.002313373 0.000604620 -0.001319258 30 6 0.005557257 -0.007604580 0.001843764 31 6 -0.000037093 -0.000133123 -0.000115961 32 6 -0.000163215 -0.000479068 0.000237664 33 6 -0.000421437 -0.000508536 -0.000201275 34 1 0.000179321 0.000590574 0.000243892 35 1 0.000295433 0.000274340 0.000439887 36 1 0.000041061 -0.000152250 0.000108833 37 1 0.000163834 -0.000094786 -0.000272147 38 1 0.000388616 0.000098281 0.000437237 39 1 -0.000234475 0.000219139 0.000020867 40 8 -0.006316424 0.006490272 -0.003470457 41 1 0.000154194 0.000228524 0.000009180 42 1 -0.000036663 -0.000148673 0.000039662 43 1 -0.000126655 -0.000104400 -0.000056227 44 1 -0.000194041 -0.000354666 -0.000206819 45 1 0.000031950 -0.000103535 -0.000048961 46 1 0.004343155 0.000753068 0.002344405 ------------------------------------------------------------------- Cartesian Forces: Max 0.007604580 RMS 0.001382686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007858314 RMS 0.000614435 Search for a local minimum. Step number 12 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 DE= -7.05D-04 DEPred=-5.27D-04 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 5.96D-01 DXNew= 2.5246D+00 1.7877D+00 Trust test= 1.34D+00 RLast= 5.96D-01 DXMaxT set to 1.79D+00 ITU= 1 1 1 1 1 -1 1 1 0 0 1 0 Eigenvalues --- 0.00064 0.00284 0.00287 0.00304 0.00351 Eigenvalues --- 0.00408 0.00437 0.00510 0.00753 0.00961 Eigenvalues --- 0.01045 0.01202 0.01358 0.01543 0.01653 Eigenvalues --- 0.01933 0.02915 0.03054 0.03296 0.03354 Eigenvalues --- 0.03417 0.03534 0.03626 0.03672 0.04048 Eigenvalues --- 0.04462 0.04527 0.04715 0.04735 0.04765 Eigenvalues --- 0.04881 0.05113 0.05163 0.05210 0.05307 Eigenvalues --- 0.05317 0.05521 0.05536 0.05556 0.05606 Eigenvalues --- 0.05630 0.05765 0.05972 0.06047 0.06390 Eigenvalues --- 0.06783 0.06901 0.07014 0.07347 0.07799 Eigenvalues --- 0.08392 0.08451 0.08488 0.08511 0.08544 Eigenvalues --- 0.08581 0.08604 0.08691 0.09491 0.09593 Eigenvalues --- 0.10892 0.11055 0.11810 0.12476 0.12573 Eigenvalues --- 0.13056 0.15748 0.15974 0.15998 0.16001 Eigenvalues --- 0.16006 0.16052 0.16100 0.17123 0.17623 Eigenvalues --- 0.19418 0.21102 0.21674 0.21958 0.22126 Eigenvalues --- 0.22555 0.23363 0.23771 0.23901 0.25620 Eigenvalues --- 0.27641 0.27719 0.27824 0.27891 0.27921 Eigenvalues --- 0.28001 0.28172 0.28419 0.28922 0.29036 Eigenvalues --- 0.29683 0.30116 0.31115 0.31873 0.31895 Eigenvalues --- 0.31920 0.31941 0.31980 0.31998 0.32001 Eigenvalues --- 0.32014 0.32040 0.32044 0.32062 0.32064 Eigenvalues --- 0.32071 0.32088 0.32103 0.32125 0.32138 Eigenvalues --- 0.32163 0.32176 0.32210 0.32235 0.32289 Eigenvalues --- 0.32309 0.32475 0.33078 0.35545 0.36027 Eigenvalues --- 0.36590 0.37012 0.38228 0.44375 0.46160 Eigenvalues --- 0.85330 0.93668 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 RFO step: Lambda=-1.23228412D-03. DidBck=F Rises=F RFO-DIIS coefs: 1.07933 1.87568 -1.94222 -0.45947 0.44668 Iteration 1 RMS(Cart)= 0.09271497 RMS(Int)= 0.00313308 Iteration 2 RMS(Cart)= 0.00408724 RMS(Int)= 0.00143645 Iteration 3 RMS(Cart)= 0.00002832 RMS(Int)= 0.00143642 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00143642 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89526 0.00059 -0.00209 0.00214 0.00005 2.89531 R2 2.06680 0.00015 0.00017 -0.00031 -0.00013 2.06667 R3 2.07079 -0.00017 -0.00015 -0.00034 -0.00050 2.07029 R4 2.07036 0.00011 0.00034 -0.00043 -0.00009 2.07027 R5 2.90534 -0.00030 -0.00034 -0.00247 -0.00281 2.90253 R6 2.07459 0.00012 0.00090 -0.00073 0.00017 2.07476 R7 2.07107 0.00014 0.00101 -0.00014 0.00087 2.07194 R8 2.93366 -0.00035 0.00544 0.00165 0.00637 2.94003 R9 2.06728 0.00011 0.00120 -0.00118 0.00002 2.06730 R10 2.81734 -0.00015 0.00324 -0.00105 0.00201 2.81935 R11 2.95253 -0.00012 0.00505 0.00525 0.00937 2.96191 R12 2.07051 0.00028 -0.00112 -0.00082 -0.00193 2.06857 R13 2.07040 -0.00007 0.00278 -0.00057 0.00222 2.07262 R14 2.91756 -0.00041 -0.00008 -0.00320 -0.00328 2.91428 R15 2.05960 -0.00003 -0.00202 -0.00011 -0.00213 2.05747 R16 2.79713 -0.00012 0.00458 -0.00300 0.00103 2.79816 R17 2.89034 0.00074 -0.00404 0.00239 -0.00165 2.88869 R18 2.07480 0.00000 0.00091 -0.00155 -0.00065 2.07415 R19 2.07419 -0.00017 0.00271 -0.00098 0.00173 2.07592 R20 2.06726 0.00014 0.00037 -0.00028 0.00009 2.06735 R21 2.07047 0.00022 -0.00060 0.00030 -0.00030 2.07017 R22 2.07056 0.00008 -0.00043 0.00086 0.00043 2.07099 R23 2.54094 -0.00059 -0.00769 -0.00100 -0.01009 2.53084 R24 2.79337 0.00054 0.00159 0.00086 0.00203 2.79540 R25 2.85966 -0.00062 0.00022 -0.00326 -0.00340 2.85627 R26 2.38351 -0.00126 0.01722 -0.00668 0.01079 2.39430 R27 2.90572 -0.00012 0.00124 -0.00114 0.00115 2.90687 R28 2.07513 0.00001 0.00055 0.00018 0.00073 2.07586 R29 2.06380 0.00018 0.00071 -0.00089 -0.00019 2.06361 R30 2.91005 0.00007 -0.00286 0.00209 -0.00015 2.90990 R31 2.06274 -0.00003 0.00167 -0.00172 -0.00005 2.06268 R32 2.06848 0.00005 0.00061 -0.00032 0.00029 2.06877 R33 2.07173 -0.00046 0.00208 -0.00181 0.00027 2.07200 R34 2.06729 -0.00002 0.00154 -0.00105 0.00049 2.06778 R35 2.44571 -0.00131 -0.09900 -0.02487 -0.12301 2.32270 R36 2.48872 0.00181 -0.00055 0.00595 0.00561 2.49433 R37 2.80143 -0.00027 -0.00523 -0.00034 -0.00583 2.79560 R38 2.84208 -0.00033 0.00499 -0.00348 0.00150 2.84358 R39 2.44259 -0.00786 -0.00074 -0.01006 -0.01006 2.43253 R40 2.91448 -0.00008 0.00031 -0.00031 0.00037 2.91485 R41 2.07416 0.00055 -0.00240 0.00310 0.00070 2.07486 R42 2.06746 -0.00021 0.00252 -0.00267 -0.00015 2.06731 R43 2.92212 -0.00003 0.00555 -0.00194 0.00379 2.92592 R44 2.06269 -0.00014 0.00253 -0.00245 0.00008 2.06278 R45 2.06505 0.00024 -0.00046 0.00046 0.00001 2.06506 R46 2.07037 0.00050 -0.00220 0.00203 -0.00018 2.07019 R47 2.06150 -0.00051 0.00447 -0.00318 0.00129 2.06279 R48 2.13234 0.00324 0.06136 0.00886 0.07113 2.20347 A1 1.92624 -0.00005 0.00078 0.00074 0.00152 1.92776 A2 1.96363 0.00062 -0.00542 0.00384 -0.00158 1.96206 A3 1.93828 -0.00008 0.00169 -0.00127 0.00041 1.93869 A4 1.87576 -0.00023 0.00149 -0.00112 0.00038 1.87613 A5 1.88037 -0.00005 0.00158 -0.00159 -0.00001 1.88036 A6 1.87624 -0.00024 0.00015 -0.00086 -0.00072 1.87552 A7 1.99082 0.00068 -0.00223 0.00052 -0.00170 1.98913 A8 1.93521 0.00019 -0.00102 0.00206 0.00106 1.93626 A9 1.90391 -0.00056 0.00184 -0.00273 -0.00090 1.90301 A10 1.92701 -0.00039 0.00518 -0.00044 0.00474 1.93174 A11 1.85622 -0.00016 -0.00121 -0.00021 -0.00142 1.85480 A12 1.84289 0.00017 -0.00269 0.00064 -0.00205 1.84084 A13 1.98491 -0.00103 0.01610 -0.00917 0.01029 1.99519 A14 1.88402 0.00013 -0.00150 -0.00146 -0.00390 1.88011 A15 1.94137 0.00079 0.00551 -0.00047 0.00754 1.94890 A16 1.89306 0.00022 -0.00847 0.00755 -0.00144 1.89162 A17 1.92365 0.00042 -0.02874 0.01527 -0.01825 1.90539 A18 1.82913 -0.00050 0.01755 -0.01218 0.00553 1.83466 A19 1.98943 0.00058 -0.02583 0.01816 -0.01610 1.97333 A20 1.91970 -0.00013 0.00805 -0.01297 -0.00296 1.91674 A21 1.87244 -0.00028 0.00985 0.00146 0.01452 1.88697 A22 1.94082 -0.00073 0.01626 -0.02024 -0.00158 1.93924 A23 1.89129 0.00028 -0.00929 0.01335 0.00707 1.89836 A24 1.84273 0.00029 0.00216 0.00037 0.00107 1.84380 A25 1.94988 -0.00009 -0.00156 0.00220 0.00243 1.95231 A26 1.89585 0.00004 -0.01643 0.01516 -0.00254 1.89331 A27 1.95775 0.00051 -0.01684 0.01169 -0.00593 1.95183 A28 1.86774 0.00011 0.00185 0.00005 0.00179 1.86952 A29 1.94266 -0.00005 0.00762 -0.00708 0.00139 1.94405 A30 1.84393 -0.00056 0.02734 -0.02331 0.00313 1.84706 A31 1.99862 -0.00024 0.00655 -0.00682 -0.00030 1.99833 A32 1.92000 -0.00007 0.00557 -0.00392 0.00162 1.92162 A33 1.85251 0.00023 -0.00867 0.00920 0.00056 1.85307 A34 1.93228 0.00026 0.00269 -0.00342 -0.00077 1.93150 A35 1.90748 -0.00014 -0.00394 0.00483 0.00090 1.90838 A36 1.84493 -0.00004 -0.00359 0.00145 -0.00212 1.84281 A37 1.92423 0.00020 -0.00269 0.00287 0.00018 1.92441 A38 1.94410 -0.00007 0.00207 -0.00171 0.00036 1.94446 A39 1.95964 0.00017 -0.00032 0.00024 -0.00009 1.95956 A40 1.88000 -0.00012 0.00095 -0.00135 -0.00040 1.87960 A41 1.87136 -0.00006 -0.00201 0.00181 -0.00020 1.87116 A42 1.88112 -0.00012 0.00199 -0.00188 0.00011 1.88123 A43 2.18218 0.00002 0.01513 -0.00139 0.00844 2.19062 A44 2.12021 0.00040 -0.00979 0.00343 -0.00234 2.11787 A45 1.95698 -0.00035 0.00036 -0.00034 0.00069 1.95767 A46 1.91782 0.00074 0.00081 0.00267 0.00406 1.92188 A47 2.22140 -0.00018 0.01482 -0.00727 0.00193 2.22333 A48 2.14396 -0.00056 -0.01531 0.00451 -0.00598 2.13797 A49 1.80629 -0.00039 0.00394 -0.00557 -0.00260 1.80368 A50 1.87993 0.00023 -0.00651 0.00851 0.00221 1.88214 A51 1.93453 0.00020 -0.00061 -0.00164 -0.00182 1.93271 A52 1.96503 0.00005 0.00618 -0.00541 0.00129 1.96632 A53 2.00661 -0.00006 -0.00195 0.00265 0.00066 2.00727 A54 1.86840 -0.00000 -0.00138 0.00180 0.00026 1.86867 A55 1.80618 0.00026 -0.00155 0.00201 0.00079 1.80698 A56 1.98194 -0.00033 0.00957 -0.00741 0.00208 1.98401 A57 1.92081 0.00002 -0.00524 0.00261 -0.00275 1.91806 A58 1.95272 0.00005 0.00084 -0.00188 -0.00110 1.95162 A59 1.92155 -0.00009 -0.00353 0.00429 0.00057 1.92211 A60 1.88038 0.00009 -0.00048 0.00074 0.00034 1.88072 A61 1.81033 -0.00027 0.00577 -0.00495 -0.00017 1.81016 A62 1.91600 -0.00011 -0.00050 0.00001 -0.00021 1.91579 A63 1.92432 0.00013 -0.00298 -0.00191 -0.00458 1.91974 A64 1.95416 0.00012 -0.00112 0.00349 0.00226 1.95641 A65 1.97697 0.00002 0.00237 -0.00075 0.00226 1.97923 A66 1.88151 0.00010 -0.00336 0.00372 0.00021 1.88171 A67 2.12576 0.00095 0.02145 0.00130 0.01290 2.13867 A68 2.14980 -0.00106 0.00178 -0.00426 -0.00548 2.14432 A69 2.16389 0.00083 -0.00938 0.00205 -0.00489 2.15900 A70 1.96060 0.00019 0.00483 0.00109 0.00577 1.96637 A71 1.95419 -0.00048 -0.00113 -0.00234 -0.00382 1.95036 A72 2.13382 0.00117 -0.01067 0.00857 -0.00360 2.13022 A73 2.19501 -0.00070 0.01201 -0.00676 0.00707 2.20208 A74 1.80628 0.00006 0.00685 -0.00170 0.00442 1.81070 A75 1.89235 -0.00009 -0.00711 0.00121 -0.00539 1.88697 A76 1.92401 0.00005 0.00657 -0.00156 0.00503 1.92904 A77 1.97759 0.00004 -0.01013 0.00507 -0.00511 1.97248 A78 2.00172 -0.00009 0.00442 -0.00410 0.00077 2.00249 A79 1.85994 0.00003 -0.00079 0.00111 0.00017 1.86011 A80 1.82556 0.00051 0.00199 0.00176 0.00294 1.82850 A81 1.97237 -0.00027 0.00009 -0.00386 -0.00368 1.96870 A82 1.92313 -0.00018 0.00312 0.00012 0.00370 1.92683 A83 1.95021 -0.00032 0.00575 -0.00471 0.00113 1.95134 A84 1.91429 0.00013 -0.00870 0.00611 -0.00215 1.91213 A85 1.87826 0.00013 -0.00251 0.00089 -0.00178 1.87648 A86 1.81256 -0.00034 0.00845 -0.00485 0.00244 1.81499 A87 1.89704 0.00036 -0.00225 0.00388 0.00204 1.89908 A88 1.92487 0.00009 -0.00047 0.00188 0.00166 1.92653 A89 1.97418 -0.00029 0.00746 -0.00445 0.00286 1.97704 A90 1.96688 0.00025 -0.00961 0.00274 -0.00614 1.96074 A91 1.88664 -0.00005 -0.00309 0.00090 -0.00235 1.88429 A92 1.96084 0.00068 0.01114 0.00181 0.01196 1.97280 A93 2.99858 -0.00099 -0.00162 0.00824 0.00017 2.99875 D1 3.10804 -0.00020 0.02190 -0.00859 0.01331 3.12135 D2 -0.98669 -0.00004 0.02631 -0.00708 0.01923 -0.96746 D3 1.03565 -0.00005 0.02356 -0.00675 0.01681 1.05246 D4 -1.08016 -0.00012 0.02072 -0.00693 0.01378 -1.06638 D5 1.10828 0.00005 0.02513 -0.00542 0.01971 1.12799 D6 3.13062 0.00003 0.02239 -0.00509 0.01729 -3.13527 D7 1.02387 -0.00005 0.01835 -0.00628 0.01207 1.03593 D8 -3.07087 0.00011 0.02276 -0.00477 0.01799 -3.05288 D9 -1.04853 0.00010 0.02001 -0.00444 0.01557 -1.03296 D10 -3.04500 0.00079 0.00923 0.02948 0.03781 -3.00718 D11 -0.94366 0.00050 0.00770 0.03219 0.03977 -0.90389 D12 1.05389 0.00040 0.03068 0.01652 0.04817 1.10207 D13 1.04541 0.00032 0.00806 0.02666 0.03384 1.07925 D14 -3.13644 0.00003 0.00653 0.02937 0.03579 -3.10064 D15 -1.13888 -0.00007 0.02951 0.01370 0.04420 -1.09469 D16 -0.94567 0.00039 0.00935 0.02624 0.03470 -0.91097 D17 1.15566 0.00010 0.00781 0.02894 0.03666 1.19232 D18 -3.12997 -0.00000 0.03079 0.01327 0.04506 -3.08491 D19 2.63420 0.00018 -0.10486 0.03348 -0.07054 2.56366 D20 -1.45570 -0.00045 -0.09579 0.00986 -0.08704 -1.54274 D21 0.54032 -0.00033 -0.08431 0.00452 -0.07940 0.46091 D22 0.53796 0.00053 -0.10749 0.03590 -0.07118 0.46678 D23 2.73125 -0.00010 -0.09843 0.01229 -0.08768 2.64356 D24 -1.55592 0.00002 -0.08694 0.00694 -0.08005 -1.63597 D25 -1.45526 0.00078 -0.10784 0.03810 -0.06738 -1.52264 D26 0.73802 0.00015 -0.09878 0.01449 -0.08388 0.65415 D27 2.73404 0.00027 -0.08729 0.00914 -0.07624 2.65780 D28 -2.58100 -0.00060 -0.02630 -0.02824 -0.05574 -2.63674 D29 0.71454 -0.00029 -0.00192 -0.01862 -0.02087 0.69366 D30 1.48401 -0.00017 -0.02970 -0.02755 -0.06087 1.42314 D31 -1.50364 0.00014 -0.00532 -0.01793 -0.02601 -1.52964 D32 -0.54952 -0.00035 -0.01579 -0.03707 -0.05347 -0.60299 D33 2.74602 -0.00004 0.00859 -0.02745 -0.01860 2.72742 D34 -2.09411 -0.00011 0.11154 0.00434 0.11460 -1.97950 D35 -0.03785 -0.00000 0.10251 0.01523 0.11663 0.07878 D36 1.99380 -0.00037 0.11582 0.00288 0.11549 2.10929 D37 2.00699 0.00020 0.10708 0.02405 0.13219 2.13917 D38 -2.21995 0.00031 0.09805 0.03495 0.13422 -2.08573 D39 -0.18829 -0.00005 0.11136 0.02259 0.13307 -0.05522 D40 -0.01087 0.00010 0.10091 0.02695 0.12760 0.11674 D41 2.04539 0.00020 0.09188 0.03784 0.12963 2.17502 D42 -2.20614 -0.00016 0.10519 0.02549 0.12849 -2.07766 D43 3.06671 -0.00040 0.00786 -0.00575 0.00158 3.06829 D44 -1.02733 -0.00029 0.02095 -0.01881 0.00165 -1.02568 D45 0.96078 -0.00025 0.01489 -0.01414 0.00024 0.96102 D46 0.99366 -0.00047 0.02760 -0.02549 0.00218 0.99584 D47 -3.10037 -0.00035 0.04070 -0.03855 0.00224 -3.09813 D48 -1.11226 -0.00031 0.03463 -0.03388 0.00084 -1.11143 D49 -1.01292 0.00016 -0.00968 0.00594 -0.00332 -1.01624 D50 1.17623 0.00027 0.00341 -0.00711 -0.00325 1.17298 D51 -3.11885 0.00031 -0.00265 -0.00244 -0.00466 -3.12350 D52 -2.08120 0.00069 0.03784 0.02163 0.06329 -2.01792 D53 1.31180 0.00038 0.00919 0.01280 0.02491 1.33670 D54 2.00277 0.00046 0.04698 0.01518 0.06357 2.06634 D55 -0.88742 0.00015 0.01833 0.00634 0.02519 -0.86223 D56 -0.01852 0.00067 0.02607 0.03191 0.05897 0.04045 D57 -2.90870 0.00036 -0.00259 0.02307 0.02059 -2.88812 D58 -3.04734 -0.00001 0.02037 -0.02149 -0.00111 -3.04845 D59 -0.96121 -0.00008 0.02115 -0.02240 -0.00125 -0.96246 D60 1.15046 -0.00018 0.02496 -0.02588 -0.00091 1.14954 D61 1.05314 0.00005 0.00563 -0.00806 -0.00243 1.05071 D62 3.13928 -0.00002 0.00641 -0.00898 -0.00258 3.13670 D63 -1.03225 -0.00012 0.01022 -0.01245 -0.00223 -1.03448 D64 -0.97210 0.00003 0.01078 -0.01072 0.00005 -0.97205 D65 1.11403 -0.00004 0.01155 -0.01164 -0.00009 1.11394 D66 -3.05749 -0.00013 0.01536 -0.01511 0.00025 -3.05724 D67 -2.91047 -0.00019 -0.01794 0.00101 -0.01844 -2.92891 D68 0.22882 -0.00008 0.02403 -0.04281 -0.01863 0.21019 D69 0.00005 0.00019 0.00654 0.00963 0.01640 0.01645 D70 3.13934 0.00029 0.04850 -0.03419 0.01621 -3.12763 D71 -3.07391 0.00014 0.01346 0.00624 0.01875 -3.05516 D72 1.11834 0.00020 0.01182 0.00489 0.01631 1.13465 D73 -0.95199 0.00007 0.01813 0.00148 0.01897 -0.93302 D74 0.28939 -0.00017 -0.01443 -0.00133 -0.01605 0.27334 D75 -1.80154 -0.00011 -0.01607 -0.00268 -0.01849 -1.82003 D76 2.41131 -0.00024 -0.00976 -0.00609 -0.01583 2.39548 D77 -0.28961 -0.00013 0.00482 -0.01406 -0.00934 -0.29895 D78 1.79475 -0.00017 0.01090 -0.01918 -0.00817 1.78658 D79 -2.44981 0.00007 0.00504 -0.01291 -0.00755 -2.45736 D80 2.85415 -0.00024 -0.03574 0.02745 -0.00917 2.84498 D81 -1.34467 -0.00027 -0.02966 0.02234 -0.00799 -1.35266 D82 0.69396 -0.00003 -0.03552 0.02861 -0.00738 0.68658 D83 0.45105 -0.00012 -0.10160 0.00923 -0.09403 0.35702 D84 -2.69311 -0.00000 -0.05406 -0.03983 -0.09423 -2.78734 D85 0.44424 0.00005 -0.01426 0.01325 -0.00109 0.44315 D86 2.56503 0.00011 -0.00904 0.00822 -0.00076 2.56427 D87 -1.60873 0.00001 -0.00686 0.00599 -0.00090 -1.60963 D88 -1.58068 -0.00002 -0.01174 0.00898 -0.00280 -1.58348 D89 0.54011 0.00004 -0.00652 0.00395 -0.00247 0.53764 D90 2.64954 -0.00006 -0.00435 0.00172 -0.00261 2.64692 D91 2.55642 -0.00001 -0.01339 0.00888 -0.00475 2.55167 D92 -1.60597 0.00005 -0.00817 0.00385 -0.00443 -1.61040 D93 0.50346 -0.00005 -0.00600 0.00162 -0.00457 0.49889 D94 -0.44566 0.00001 0.01759 -0.00825 0.00951 -0.43614 D95 1.61908 -0.00022 0.01982 -0.00943 0.01028 1.62936 D96 -2.53197 0.00002 0.01632 -0.00242 0.01398 -2.51799 D97 -2.58597 0.00021 0.00658 0.00043 0.00710 -2.57887 D98 -0.52124 -0.00002 0.00881 -0.00075 0.00787 -0.51337 D99 1.61090 0.00022 0.00530 0.00627 0.01157 1.62247 D100 1.60679 0.00013 0.00902 -0.00217 0.00701 1.61380 D101 -2.61166 -0.00010 0.01125 -0.00335 0.00778 -2.60388 D102 -0.47952 0.00014 0.00774 0.00367 0.01147 -0.46804 D103 0.63700 0.00018 -0.06458 0.01834 -0.04807 0.58894 D104 -3.04609 0.00014 0.03267 0.00552 0.03942 -3.00667 D105 0.07699 -0.00018 0.04938 -0.02430 0.02533 0.10231 D106 -0.04240 -0.00007 0.01016 -0.00296 0.00729 -0.03512 D107 3.08068 -0.00039 0.02687 -0.03278 -0.00681 3.07387 D108 -3.04003 -0.00029 -0.05826 0.00221 -0.05733 -3.09736 D109 1.13691 0.00006 -0.07035 0.00811 -0.06299 1.07392 D110 -0.92846 -0.00014 -0.06492 0.00359 -0.06233 -0.99080 D111 0.24077 0.00010 -0.03616 0.01135 -0.02484 0.21593 D112 -1.86548 0.00045 -0.04826 0.01725 -0.03050 -1.89597 D113 2.35233 0.00024 -0.04283 0.01273 -0.02984 2.32249 D114 -0.17529 -0.00002 0.02013 -0.00692 0.01321 -0.16209 D115 1.92930 0.00001 0.00888 -0.00138 0.00706 1.93636 D116 -2.32402 0.00003 0.00739 -0.00021 0.00693 -2.31709 D117 2.98559 0.00028 0.00313 0.02396 0.02815 3.01374 D118 -1.19300 0.00032 -0.00812 0.02950 0.02200 -1.17100 D119 0.83687 0.00033 -0.00960 0.03067 0.02187 0.85874 D120 -1.88664 0.00035 -0.06433 0.00611 -0.05339 -1.94003 D121 1.23379 -0.00001 -0.04552 -0.02789 -0.06975 1.16404 D122 0.30596 0.00023 -0.04155 0.01416 -0.02706 0.27890 D123 2.43111 0.00002 -0.03315 0.00736 -0.02583 2.40528 D124 -1.75021 -0.00011 -0.03408 0.00597 -0.02798 -1.77820 D125 -1.73976 0.00028 -0.03246 0.01126 -0.02079 -1.76055 D126 0.38539 0.00007 -0.02406 0.00446 -0.01956 0.36583 D127 2.48726 -0.00006 -0.02498 0.00307 -0.02172 2.46554 D128 2.40247 0.00028 -0.02655 0.00888 -0.01745 2.38502 D129 -1.75557 0.00007 -0.01815 0.00207 -0.01622 -1.77179 D130 0.34630 -0.00006 -0.01908 0.00068 -0.01838 0.32792 D131 -0.32984 -0.00020 0.04677 -0.01512 0.03138 -0.29847 D132 1.72360 -0.00012 0.05278 -0.01568 0.03677 1.76037 D133 -2.41295 -0.00022 0.04699 -0.01580 0.03107 -2.38188 D134 -2.46949 -0.00002 0.04221 -0.00891 0.03332 -2.43617 D135 -0.41605 0.00005 0.04822 -0.00947 0.03872 -0.37733 D136 1.73059 -0.00004 0.04244 -0.00958 0.03301 1.76360 D137 1.73236 -0.00006 0.04745 -0.01105 0.03625 1.76861 D138 -2.49738 0.00001 0.05346 -0.01161 0.04165 -2.45574 D139 -0.35074 -0.00009 0.04767 -0.01172 0.03594 -0.31480 D140 0.34212 0.00039 0.17722 0.01103 0.18744 0.52956 Item Value Threshold Converged? Maximum Force 0.007858 0.000450 NO RMS Force 0.000614 0.000300 NO Maximum Displacement 0.423447 0.001800 NO RMS Displacement 0.092139 0.001200 NO Predicted change in Energy=-6.257151D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.292843 -0.559585 0.335227 2 6 0 -0.115411 0.041641 1.733250 3 6 0 1.350866 0.232616 2.148844 4 6 0 1.545724 0.663375 3.631067 5 6 0 2.857255 0.090112 4.269748 6 6 0 2.554023 -0.925287 5.390150 7 6 0 3.789898 -1.598398 5.987008 8 1 0 3.492367 -2.369225 6.704032 9 1 0 4.396075 -2.080508 5.212279 10 1 0 4.432002 -0.889014 6.521347 11 1 0 1.953386 -0.450817 6.176805 12 1 0 1.903845 -1.689434 4.942813 13 1 0 3.413393 -0.440294 3.498517 14 7 0 3.754422 1.167582 4.745861 15 6 0 4.974775 1.434034 4.262771 16 6 0 5.699115 2.392396 5.180060 17 6 0 4.568242 2.987358 6.036424 18 6 0 3.479398 1.899071 6.001849 19 1 0 3.554310 1.213507 6.854257 20 1 0 2.462318 2.302289 5.984929 21 1 0 4.870939 3.226112 7.057599 22 1 0 4.195973 3.907543 5.574752 23 1 0 6.418490 1.811625 5.773277 24 1 0 6.273233 3.120452 4.603151 25 8 0 5.498921 0.978742 3.202916 26 1 0 1.514401 1.754891 3.707576 27 1 0 0.685375 0.301735 4.207218 28 1 0 1.867159 -0.719604 1.995598 29 7 0 2.053253 1.203515 1.260095 30 6 0 3.350109 1.146913 1.020914 31 6 0 3.827265 2.346224 0.247435 32 6 0 2.523067 3.060209 -0.163072 33 6 0 1.432807 2.445065 0.748110 34 1 0 1.167699 3.083804 1.597726 35 1 0 0.516543 2.214697 0.201351 36 1 0 2.581019 4.144437 -0.050705 37 1 0 2.286839 2.850152 -1.209136 38 1 0 4.457603 2.952113 0.911592 39 1 0 4.461869 2.036214 -0.587999 40 8 0 4.082781 0.180419 1.452267 41 1 0 -0.671327 0.983587 1.828738 42 1 0 -0.558582 -0.635804 2.472715 43 1 0 -1.354491 -0.689278 0.106935 44 1 0 0.137870 0.072479 -0.449131 45 1 0 0.186062 -1.542420 0.265311 46 1 0 4.830982 0.510871 2.283301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532131 0.000000 3 C 2.572658 1.535955 0.000000 4 C 3.967180 2.597620 1.555798 0.000000 5 C 5.081897 3.908057 2.605330 1.567373 0.000000 6 C 5.812971 4.629659 3.646147 2.575827 1.542169 7 C 7.049151 6.002968 4.902345 3.962624 2.582609 8 H 7.626552 6.598258 5.666158 4.735947 3.518159 9 H 6.934320 6.079528 4.899844 4.260707 2.822751 10 H 7.791069 6.668654 5.465367 4.369695 2.916884 11 H 6.259505 4.926217 4.129719 2.808628 2.178635 12 H 5.227987 4.168371 3.436034 2.717470 2.128096 13 H 4.874097 3.975033 2.555082 2.173441 1.088768 14 N 6.230341 5.031816 3.660019 2.524944 1.480722 15 C 6.866434 5.852113 4.364035 3.570904 2.508001 16 C 8.251677 7.156484 5.723652 4.758104 3.768999 17 C 8.289426 7.009361 5.749207 4.508021 3.800350 18 C 7.237776 5.881635 4.706736 3.299492 2.580614 19 H 7.774458 6.408185 5.287554 3.837449 2.903032 20 H 6.906546 5.461867 4.498269 3.011121 2.826933 21 H 9.283665 7.959474 6.741499 5.419022 4.654196 22 H 8.219326 6.949127 5.773783 4.618047 4.250645 23 H 8.957511 7.883306 6.427331 5.445309 4.231619 24 H 8.652814 7.650502 6.212319 5.415858 4.578540 25 O 6.643389 5.878673 4.344437 3.988802 2.984325 26 H 4.471652 3.080499 2.184882 1.094642 2.211512 27 H 4.085474 2.613316 2.164384 1.096783 2.183061 28 H 2.729111 2.139837 1.093968 2.165805 2.609154 29 N 3.077022 2.505380 1.491934 2.484119 3.308186 30 C 4.080858 3.706599 2.470858 3.209754 3.451762 31 C 5.042492 4.802442 3.770311 4.414338 4.712745 32 C 4.613086 4.435015 3.835921 4.592985 5.346312 33 C 3.489451 3.023893 2.619867 3.390961 4.469540 34 H 4.123272 3.304466 2.909734 3.183686 4.353905 35 H 2.893039 2.732811 2.901288 3.902405 5.152150 36 H 5.525925 5.223616 4.653346 5.171564 5.931288 37 H 4.546001 4.724000 4.359308 5.362724 6.161279 38 H 5.935567 5.482557 4.310252 4.594879 4.693547 39 H 5.495253 5.506179 4.519028 5.309341 5.473555 40 O 4.576185 4.209872 2.819805 3.378916 3.073803 41 H 2.180643 1.097917 2.180755 2.875107 4.382661 42 H 2.155291 1.096422 2.122508 2.730888 3.927368 43 H 1.093633 2.171281 3.512583 4.760296 5.972877 44 H 1.095553 2.197246 2.871668 4.356515 5.446391 45 H 1.095538 2.180592 2.838171 4.247649 5.082906 46 H 5.585200 4.998954 3.493810 3.554245 2.831715 6 7 8 9 10 6 C 0.000000 7 C 1.528629 0.000000 8 H 2.166041 1.093994 0.000000 9 H 2.181589 1.095484 1.767873 0.000000 10 H 2.192653 1.095921 1.762757 1.770482 0.000000 11 H 1.097595 2.173878 2.515297 3.090783 2.540525 12 H 1.098527 2.157736 2.467267 2.537077 3.086101 13 H 2.133544 2.770477 3.741969 2.567672 3.221244 14 N 2.497233 3.031889 4.051186 3.343554 2.800188 15 C 3.563344 3.684097 4.756266 3.686253 3.285166 16 C 4.576327 4.496967 5.464912 4.658951 3.764609 17 C 4.447869 4.651604 5.504197 5.137326 3.908960 18 C 3.034385 3.511256 4.325688 4.159418 2.991780 19 H 2.778242 2.952022 3.586415 3.775605 2.302557 20 H 3.283203 4.120416 4.837474 4.852351 3.788379 21 H 5.038115 5.058726 5.773496 5.638343 4.173067 22 H 5.107478 5.536266 6.416241 6.002348 4.894763 23 H 4.750956 4.310850 5.187292 4.421942 3.434995 24 H 5.551567 5.509043 6.502574 5.562799 4.810969 25 O 4.133007 4.160959 5.243372 3.822671 3.954593 26 H 3.330950 4.649542 5.468037 5.027769 4.839415 27 H 2.529181 4.051694 4.609481 4.522668 4.561830 28 H 3.469448 4.516698 5.247085 4.312135 5.204759 29 N 4.673321 5.762843 6.668731 5.647422 6.141490 30 C 4.900816 5.691418 6.684407 5.392386 5.964080 31 C 6.226673 6.964491 8.002204 6.676015 7.084804 32 C 6.835453 7.818630 8.807691 7.670041 7.995114 33 C 5.845078 7.025064 7.930460 7.013599 7.310371 34 H 5.690095 6.932874 7.823935 7.082197 7.119058 35 H 6.398005 7.663444 8.494277 7.655649 8.056438 36 H 7.436783 8.419948 9.427875 8.351249 8.482549 37 H 7.607621 8.592629 9.555806 8.366293 8.851184 38 H 6.222165 6.849294 7.924688 6.620194 6.798843 39 H 6.938921 7.542722 8.574470 7.113012 7.687694 40 O 4.366533 4.879943 5.867734 4.398594 5.192418 41 H 5.170139 6.622717 7.235067 6.820234 7.181308 42 H 4.275925 5.673281 6.108927 5.843031 6.431288 43 H 6.576058 7.865525 8.356790 7.814670 8.641069 44 H 6.397697 7.586370 8.269359 7.404000 8.243276 45 H 5.679090 6.762291 7.285080 6.518147 7.589000 46 H 4.110913 4.387518 5.443318 3.934882 4.481059 11 12 13 14 15 11 H 0.000000 12 H 1.749104 0.000000 13 H 3.050403 2.434148 0.000000 14 N 2.812570 3.409688 2.063355 0.000000 15 C 4.042893 4.432733 2.556385 1.339265 0.000000 16 C 4.807063 5.578683 4.009519 2.338916 1.511472 17 C 4.321831 5.492484 4.418534 2.374750 2.392473 18 C 2.807364 4.059716 3.426902 1.479264 2.340257 19 H 2.406631 3.847690 3.743782 2.118370 2.963470 20 H 2.806318 4.163142 3.822113 2.119524 3.167354 21 H 4.775743 6.118706 5.313571 3.290636 3.321654 22 H 4.938317 6.081065 4.881277 2.896448 2.906212 23 H 5.021816 5.773136 4.390475 2.927051 2.123326 24 H 5.821635 6.507067 4.698703 3.190372 2.155425 25 O 4.843395 4.803226 2.539778 2.336582 1.267010 26 H 3.339902 3.679790 2.910106 2.537846 3.519286 27 H 2.460378 2.447555 2.914610 3.234019 4.436681 28 H 4.190725 3.102901 2.174309 3.832386 4.408572 29 N 5.188529 4.685498 3.092350 3.878896 4.195771 30 C 5.575553 5.051519 2.943086 3.746882 3.637529 31 C 6.818526 6.483260 4.301803 4.650843 4.274552 32 C 7.269517 7.000901 5.143291 5.403323 5.314453 33 C 6.174777 5.908596 4.451153 4.796235 5.091224 34 H 5.837706 5.874974 4.590797 4.502643 4.931331 35 H 6.698921 6.296691 5.129525 5.677401 6.081151 36 H 7.764803 7.708946 5.857439 5.765898 5.628715 37 H 8.096895 7.655130 5.853047 6.359782 6.258767 38 H 6.750816 6.657056 4.392151 4.287264 3.715163 39 H 7.631539 7.142396 4.892035 5.450235 4.914841 40 O 5.220540 4.519737 2.240648 3.453993 3.204081 41 H 5.277530 4.845000 4.636868 5.303840 6.164891 42 H 4.479340 3.643497 4.106956 5.198212 6.173052 43 H 6.916808 5.916315 5.856410 7.146226 7.863779 44 H 6.890062 5.941049 5.155183 6.423911 6.888505 45 H 6.265843 4.985120 4.699358 6.336610 6.911637 46 H 4.936069 4.525757 2.095477 2.766667 2.188882 16 17 18 19 20 16 C 0.000000 17 C 1.538250 0.000000 18 C 2.417820 1.539852 0.000000 19 H 2.965284 2.200785 1.096453 0.000000 20 H 3.336583 2.215148 1.094222 1.770204 0.000000 21 H 2.214974 1.091525 2.193635 2.413595 2.793837 22 H 2.170458 1.094744 2.174823 3.050688 2.398050 23 H 1.098499 2.207943 2.949263 3.119261 3.992097 24 H 1.092017 2.231363 3.354645 4.012040 4.135429 25 O 2.438769 3.595757 3.572045 4.143539 4.325775 26 H 4.481792 4.033416 3.024184 3.788922 2.526763 27 H 5.518594 5.063124 3.684935 4.008608 3.212476 28 H 5.874456 6.112748 5.050427 5.494539 5.039922 29 N 5.483784 5.685120 5.000193 5.792057 4.868131 30 C 4.936351 5.479637 5.039065 5.837296 5.173443 31 C 5.276054 5.871328 5.782235 6.708774 5.897783 32 C 6.251585 6.528537 6.345791 7.329166 6.194841 33 C 6.151938 6.171815 5.664664 6.580467 5.338966 34 H 5.817636 5.592408 5.113105 6.068364 4.640512 35 H 7.188754 7.145722 6.521036 7.381841 6.102745 36 H 6.336646 6.506998 6.517835 7.564136 6.311615 37 H 7.257754 7.597484 7.370554 8.324866 7.217030 38 H 4.480453 5.126147 5.289282 6.257313 5.490190 39 H 5.910004 6.693203 6.664094 7.542392 6.875491 40 O 4.626210 5.397135 4.900666 5.525219 5.260538 41 H 7.334756 7.012332 5.956634 6.569986 5.369603 42 H 7.460462 7.218840 5.931750 6.287587 5.485789 43 H 9.218822 9.151789 8.050841 8.558228 7.620257 44 H 8.246045 8.377776 7.491154 8.143309 7.195293 45 H 8.368470 8.545649 7.456392 7.896482 7.257903 46 H 3.561601 4.504214 4.193027 4.797627 4.745713 21 22 23 24 25 21 H 0.000000 22 H 1.766002 0.000000 23 H 2.458692 3.061350 0.000000 24 H 2.828764 2.424568 1.761625 0.000000 25 O 4.505953 3.987625 2.854129 2.673413 0.000000 26 H 4.965228 3.912938 5.321694 5.031232 4.090659 27 H 5.847701 5.215008 6.131959 6.271052 4.963586 28 H 7.086270 6.296364 6.433707 6.399910 4.187086 29 N 6.755835 5.524426 6.308241 5.714797 3.962033 30 C 6.563350 5.392032 5.695766 5.027120 3.067052 31 C 6.945631 5.563629 6.126595 5.055140 3.660507 32 C 7.594611 6.036490 7.209266 6.065002 4.951575 33 C 7.227755 5.750687 7.107079 6.224726 4.970861 34 H 6.598821 5.066135 6.828211 5.924558 5.076160 35 H 8.184856 6.728846 8.126611 7.303130 5.946518 36 H 7.524297 5.857471 7.354383 6.028214 5.396464 37 H 8.669361 7.126289 8.179435 7.053161 5.769389 38 H 6.165981 4.767217 5.364864 4.117336 3.198235 39 H 7.748442 6.446089 6.659176 5.603984 4.069983 40 O 6.427844 5.558700 5.175663 4.834247 2.389047 41 H 7.942709 6.802408 8.155399 7.777562 6.321420 42 H 8.087970 7.271206 8.097107 8.082197 6.311363 43 H 10.119188 9.046294 9.938871 9.639096 7.703028 44 H 9.417979 8.213591 9.010503 8.512248 6.549780 45 H 9.530065 8.600677 8.968302 8.809817 6.573602 46 H 5.492544 4.772238 4.048712 3.777790 1.229120 26 27 28 29 30 26 H 0.000000 27 H 1.746021 0.000000 28 H 3.029592 2.707583 0.000000 29 N 2.566036 3.371918 2.067361 0.000000 30 C 3.310229 4.238829 2.575468 1.319942 0.000000 31 C 4.203759 5.452641 4.037003 2.340595 1.504757 32 C 4.207514 5.485046 4.401938 2.386094 2.397191 33 C 3.039973 4.137384 3.429288 1.479368 2.331452 34 H 2.517474 3.844736 3.887603 2.105633 2.974420 35 H 3.674338 4.442398 3.695079 2.122476 3.137028 36 H 4.579550 6.040673 5.325021 3.262784 3.274907 37 H 5.096107 6.196451 4.815559 2.977092 3.000781 38 H 4.232411 5.667042 4.622443 2.993318 2.120670 39 H 5.217151 6.345426 4.582797 3.148058 2.148363 40 O 3.763237 4.375710 2.452392 2.280929 1.287239 41 H 2.983680 2.821831 3.061472 2.791963 4.105022 42 H 3.396699 2.331289 2.473637 3.416902 4.534719 43 H 5.212400 4.685667 3.734567 4.065114 5.132272 44 H 4.690795 4.694028 3.097504 2.805242 3.692413 45 H 4.948326 4.380508 2.548922 3.466432 4.220739 46 H 3.817834 4.575069 3.221970 3.040146 2.047231 31 32 33 34 35 31 C 0.000000 32 C 1.542474 0.000000 33 C 2.448239 1.548328 0.000000 34 H 3.072556 2.222159 1.095499 0.000000 35 H 3.313654 2.207676 1.091584 1.768959 0.000000 36 H 2.208072 1.091574 2.200990 2.416556 2.837162 37 H 2.179095 1.092784 2.173540 3.030766 2.351005 38 H 1.097967 2.215630 3.071354 3.363271 4.071877 39 H 1.093973 2.233402 3.335799 4.089791 4.027471 40 O 2.491510 3.651742 3.556237 4.116856 4.291984 41 H 4.959298 4.299281 2.780478 2.801124 2.361156 42 H 5.751524 5.486752 4.053597 4.192987 3.800046 43 H 6.007047 5.400649 4.243141 4.777033 3.455829 44 H 4.389392 3.833735 2.956250 3.783947 2.270599 45 H 5.327310 5.179701 4.205651 4.913338 3.772166 46 H 2.919027 4.220230 4.200656 4.528757 5.084479 36 37 38 39 40 36 H 0.000000 37 H 1.761725 0.000000 38 H 2.422647 3.036462 0.000000 39 H 2.875914 2.403968 1.757174 0.000000 40 O 4.497516 4.175638 2.848704 2.783948 0.000000 41 H 4.909280 4.632870 5.569756 5.770471 4.836150 42 H 6.251036 5.814150 6.361790 6.458527 4.821803 43 H 6.235213 5.245845 6.905624 6.460749 5.668352 44 H 4.765350 3.593208 5.366931 4.751053 4.380557 45 H 6.178675 5.087430 6.234145 5.640681 4.422833 46 H 4.869570 4.913453 2.825006 3.272198 1.166028 41 42 43 44 45 41 H 0.000000 42 H 1.746381 0.000000 43 H 2.495955 2.496646 0.000000 44 H 2.583332 3.086080 1.765397 0.000000 45 H 3.091946 2.499816 1.768117 1.766535 0.000000 46 H 5.541254 5.513451 6.666109 5.448272 5.464757 46 46 H 0.000000 Stoichiometry C15H27N2O2(1+) Framework group C1[X(C15H27N2O2)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.021440 2.028028 0.150484 2 6 0 -2.739969 2.025874 -0.689310 3 6 0 -1.610650 1.166164 -0.102203 4 6 0 -0.248950 1.305308 -0.841744 5 6 0 0.985786 1.160877 0.112837 6 6 0 1.773207 2.481056 0.236858 7 6 0 2.932159 2.436638 1.232631 8 1 0 3.381003 3.428940 1.336058 9 1 0 2.594619 2.118805 2.225170 10 1 0 3.727189 1.752709 0.914496 11 1 0 2.123779 2.805436 -0.751369 12 1 0 1.047575 3.241237 0.556770 13 1 0 0.624602 0.908467 1.108453 14 7 0 1.867377 0.042408 -0.292577 15 6 0 2.104284 -1.061755 0.427375 16 6 0 3.268355 -1.825842 -0.160550 17 6 0 3.397652 -1.240944 -1.577374 18 6 0 2.789141 0.167157 -1.442799 19 1 0 3.550229 0.926475 -1.227417 20 1 0 2.237342 0.488864 -2.331249 21 1 0 4.424827 -1.205591 -1.944919 22 1 0 2.811212 -1.838993 -2.282279 23 1 0 4.151006 -1.625882 0.462060 24 1 0 3.084701 -2.901547 -0.120171 25 8 0 1.481493 -1.456757 1.457626 26 1 0 -0.197887 0.584711 -1.664164 27 1 0 -0.216555 2.295014 -1.313301 28 1 0 -1.469713 1.467957 0.939826 29 7 0 -1.990340 -0.275383 -0.041853 30 6 0 -1.506819 -1.106091 0.862790 31 6 0 -1.907386 -2.529392 0.583405 32 6 0 -2.944313 -2.402285 -0.551430 33 6 0 -2.750045 -0.969324 -1.104785 34 1 0 -2.168014 -0.938674 -2.032372 35 1 0 -3.699554 -0.462319 -1.286259 36 1 0 -2.815585 -3.157925 -1.328584 37 1 0 -3.957341 -2.507225 -0.155274 38 1 0 -1.008712 -3.084380 0.283563 39 1 0 -2.280944 -3.008388 1.493237 40 8 0 -0.755414 -0.703727 1.827403 41 1 0 -2.950908 1.733346 -1.726303 42 1 0 -2.348958 3.048541 -0.747648 43 1 0 -4.777490 2.671870 -0.307653 44 1 0 -4.457246 1.027852 0.250267 45 1 0 -3.829680 2.405325 1.160968 46 1 0 0.346539 -1.072743 1.731759 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201899 0.2823425 0.2254850 Standard basis: 6-31G(d) (6D, 7F) There are 339 symmetry adapted cartesian basis functions of A symmetry. There are 339 symmetry adapted basis functions of A symmetry. 339 basis functions, 640 primitive gaussians, 339 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1635.3682885154 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 339 RedAO= T EigKep= 2.38D-03 NBF= 339 NBsUse= 339 1.00D-06 EigRej= -1.00D+00 NBFU= 339 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134864/Gau-1891055.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999974 -0.004415 0.003218 -0.004745 Ang= -0.83 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -847.641507142 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000156227 0.000233806 -0.000177324 2 6 -0.000342342 0.000458299 0.001346069 3 6 0.001542573 0.002970900 0.000762181 4 6 -0.001171163 -0.005333158 0.000535286 5 6 -0.003382537 0.002780469 0.000047689 6 6 -0.001335029 0.000336124 -0.000706097 7 6 0.000494220 -0.000590164 0.000569270 8 1 0.000150944 -0.000169165 0.000049900 9 1 0.000191461 -0.000250641 -0.000200579 10 1 0.000200095 -0.000179944 -0.000269349 11 1 -0.000033257 0.000309887 0.000094712 12 1 0.000377142 0.000489330 0.000181561 13 1 0.001099566 0.000500193 0.000724681 14 7 0.000933996 -0.002759676 0.001010890 15 6 -0.000459091 -0.000603134 -0.001639867 16 6 0.000803111 -0.000543666 -0.000765126 17 6 -0.000472018 0.000296681 -0.000753537 18 6 -0.000588374 0.000403980 0.001210494 19 1 0.000218831 0.000253135 -0.000870027 20 1 0.000325555 0.000230210 -0.000175072 21 1 0.000635390 -0.000151733 -0.000225242 22 1 -0.000139086 -0.000068349 0.000249867 23 1 -0.000294543 0.000066467 -0.000013757 24 1 0.000110196 0.000410019 0.000156157 25 8 0.000157956 0.001537523 0.003003820 26 1 0.000960867 0.000810920 -0.000162393 27 1 0.000642784 -0.000157400 -0.000454993 28 1 0.000149867 0.000095314 -0.000976292 29 7 -0.003635576 -0.000534887 -0.002003957 30 6 0.005303968 -0.008831947 0.003069122 31 6 0.000355023 0.000406240 0.000336065 32 6 -0.000495093 -0.000956782 0.000030930 33 6 -0.000401159 -0.000196223 -0.000917614 34 1 0.000277184 0.000970370 0.000253522 35 1 0.000207490 0.000033977 0.000635291 36 1 -0.000158697 -0.000164464 0.000209368 37 1 0.000484150 -0.000129960 -0.000206732 38 1 0.000487149 -0.000050539 0.000101561 39 1 -0.000369823 0.000045731 -0.000001669 40 8 -0.007234874 0.006603933 -0.008043667 41 1 0.000464018 0.000226624 -0.000090565 42 1 -0.000035213 -0.000116635 -0.000107689 43 1 -0.000212786 -0.000106942 0.000028283 44 1 -0.000048619 -0.000033152 -0.000293558 45 1 0.000102388 -0.000100357 0.000060946 46 1 0.003977128 0.001558786 0.004387437 ------------------------------------------------------------------- Cartesian Forces: Max 0.008831947 RMS 0.001785211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008613802 RMS 0.000845538 Search for a local minimum. Step number 13 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 DE= -5.60D-04 DEPred=-6.26D-04 R= 8.95D-01 TightC=F SS= 1.41D+00 RLast= 6.03D-01 DXNew= 3.0066D+00 1.8079D+00 Trust test= 8.95D-01 RLast= 6.03D-01 DXMaxT set to 1.81D+00 ITU= 1 1 1 1 1 1 -1 1 1 0 0 1 0 Eigenvalues --- 0.00067 0.00284 0.00286 0.00305 0.00377 Eigenvalues --- 0.00419 0.00441 0.00508 0.00758 0.00982 Eigenvalues --- 0.01033 0.01169 0.01429 0.01528 0.01655 Eigenvalues --- 0.01884 0.02934 0.03057 0.03332 0.03372 Eigenvalues --- 0.03487 0.03539 0.03623 0.03666 0.04085 Eigenvalues --- 0.04380 0.04544 0.04660 0.04725 0.04757 Eigenvalues --- 0.04890 0.05054 0.05153 0.05202 0.05305 Eigenvalues --- 0.05325 0.05521 0.05535 0.05594 0.05612 Eigenvalues --- 0.05703 0.05759 0.05966 0.06100 0.06436 Eigenvalues --- 0.06781 0.06904 0.07038 0.07375 0.07784 Eigenvalues --- 0.08404 0.08430 0.08469 0.08517 0.08535 Eigenvalues --- 0.08565 0.08595 0.08816 0.09506 0.09643 Eigenvalues --- 0.10888 0.11084 0.11709 0.12402 0.12522 Eigenvalues --- 0.12585 0.15935 0.15988 0.16000 0.16002 Eigenvalues --- 0.16033 0.16088 0.16168 0.17163 0.17857 Eigenvalues --- 0.19366 0.21232 0.21682 0.21938 0.22260 Eigenvalues --- 0.22562 0.23404 0.23810 0.23992 0.25984 Eigenvalues --- 0.27669 0.27791 0.27855 0.27902 0.27970 Eigenvalues --- 0.28053 0.28226 0.28369 0.28906 0.29083 Eigenvalues --- 0.29892 0.30136 0.31525 0.31875 0.31898 Eigenvalues --- 0.31927 0.31944 0.31980 0.31999 0.32004 Eigenvalues --- 0.32020 0.32039 0.32051 0.32061 0.32063 Eigenvalues --- 0.32086 0.32101 0.32117 0.32130 0.32139 Eigenvalues --- 0.32163 0.32202 0.32226 0.32262 0.32291 Eigenvalues --- 0.32338 0.32560 0.34983 0.35908 0.36051 Eigenvalues --- 0.36768 0.37392 0.39049 0.45591 0.46280 Eigenvalues --- 0.84384 0.93692 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 RFO step: Lambda=-1.13857173D-03. DidBck=F Rises=F RFO-DIIS coefs: 2.02823 -0.48149 -0.93957 0.32897 -0.24895 RFO-DIIS coefs: 0.31280 Iteration 1 RMS(Cart)= 0.11632794 RMS(Int)= 0.00709295 Iteration 2 RMS(Cart)= 0.00645701 RMS(Int)= 0.00093373 Iteration 3 RMS(Cart)= 0.00010940 RMS(Int)= 0.00093207 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00093207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89531 0.00035 -0.00068 0.00100 0.00032 2.89562 R2 2.06667 0.00021 -0.00011 0.00034 0.00023 2.06690 R3 2.07029 0.00017 -0.00044 0.00040 -0.00004 2.07025 R4 2.07027 0.00013 -0.00004 0.00013 0.00010 2.07036 R5 2.90253 -0.00036 -0.00338 -0.00084 -0.00421 2.89832 R6 2.07476 -0.00005 0.00034 -0.00046 -0.00012 2.07465 R7 2.07194 0.00001 0.00175 -0.00069 0.00105 2.07299 R8 2.94003 -0.00025 0.00918 -0.00023 0.00822 2.94826 R9 2.06730 0.00012 0.00019 0.00040 0.00059 2.06789 R10 2.81935 -0.00085 0.00172 -0.00103 0.00098 2.82033 R11 2.96191 -0.00163 0.01269 -0.00675 0.00572 2.96762 R12 2.06857 0.00077 -0.00328 0.00303 -0.00025 2.06832 R13 2.07262 -0.00069 0.00454 -0.00383 0.00072 2.07334 R14 2.91428 -0.00018 -0.00440 -0.00029 -0.00469 2.90959 R15 2.05747 -0.00020 -0.00122 -0.00235 -0.00357 2.05390 R16 2.79816 0.00016 0.00203 0.00027 0.00141 2.79957 R17 2.88869 0.00142 -0.00271 0.00387 0.00117 2.88986 R18 2.07415 0.00022 -0.00098 0.00057 -0.00041 2.07374 R19 2.07592 -0.00064 0.00326 -0.00286 0.00040 2.07632 R20 2.06735 0.00011 0.00029 -0.00007 0.00022 2.06757 R21 2.07017 0.00036 -0.00055 0.00078 0.00023 2.07040 R22 2.07099 -0.00013 0.00043 -0.00006 0.00036 2.07135 R23 2.53084 0.00063 -0.01599 0.00437 -0.01255 2.51830 R24 2.79540 0.00052 0.00419 0.00019 0.00422 2.79962 R25 2.85627 -0.00059 -0.00472 -0.00118 -0.00618 2.85008 R26 2.39430 -0.00217 0.01535 -0.00222 0.01357 2.40787 R27 2.90687 -0.00025 0.00176 -0.00147 0.00089 2.90776 R28 2.07586 -0.00024 0.00162 -0.00156 0.00006 2.07592 R29 2.06361 0.00025 -0.00008 0.00041 0.00033 2.06394 R30 2.90990 0.00019 -0.00045 0.00006 -0.00005 2.90985 R31 2.06268 -0.00007 0.00029 -0.00051 -0.00021 2.06247 R32 2.06877 -0.00012 0.00097 -0.00104 -0.00007 2.06870 R33 2.07200 -0.00082 0.00063 -0.00214 -0.00152 2.07048 R34 2.06778 -0.00022 0.00112 -0.00121 -0.00009 2.06769 R35 2.32270 0.00083 -0.17257 -0.00790 -0.17963 2.14307 R36 2.49433 0.00220 0.00853 0.00429 0.01313 2.50746 R37 2.79560 0.00001 -0.00957 0.00162 -0.00796 2.78764 R38 2.84358 -0.00026 0.00302 0.00033 0.00336 2.84694 R39 2.43253 -0.00861 -0.01590 -0.00663 -0.02261 2.40992 R40 2.91485 -0.00001 -0.00028 -0.00053 -0.00087 2.91399 R41 2.07486 0.00031 0.00200 -0.00070 0.00130 2.07616 R42 2.06731 -0.00023 -0.00017 -0.00057 -0.00074 2.06656 R43 2.92592 -0.00026 0.00488 -0.00204 0.00288 2.92880 R44 2.06278 -0.00015 0.00041 -0.00047 -0.00006 2.06272 R45 2.06506 0.00012 0.00070 -0.00056 0.00014 2.06520 R46 2.07019 0.00070 -0.00028 0.00163 0.00135 2.07154 R47 2.06279 -0.00050 0.00269 -0.00171 0.00098 2.06377 R48 2.20347 0.00695 0.10107 0.02487 0.12674 2.33021 A1 1.92776 -0.00010 0.00247 -0.00098 0.00149 1.92925 A2 1.96206 0.00040 -0.00406 0.00299 -0.00106 1.96100 A3 1.93869 -0.00018 0.00151 -0.00192 -0.00041 1.93828 A4 1.87613 -0.00010 0.00010 0.00047 0.00057 1.87671 A5 1.88036 0.00005 0.00014 -0.00025 -0.00012 1.88024 A6 1.87552 -0.00008 -0.00011 -0.00035 -0.00046 1.87506 A7 1.98913 0.00024 -0.00287 0.00014 -0.00273 1.98639 A8 1.93626 0.00011 -0.00029 -0.00053 -0.00081 1.93545 A9 1.90301 -0.00020 0.00034 0.00061 0.00094 1.90395 A10 1.93174 -0.00039 0.00815 -0.00571 0.00245 1.93419 A11 1.85480 0.00007 -0.00159 0.00266 0.00107 1.85587 A12 1.84084 0.00017 -0.00408 0.00339 -0.00069 1.84015 A13 1.99519 -0.00153 0.01298 -0.01148 0.00400 1.99919 A14 1.88011 0.00083 -0.00486 0.00178 -0.00348 1.87663 A15 1.94890 -0.00035 0.00957 -0.00763 0.00231 1.95121 A16 1.89162 -0.00002 -0.00366 0.00448 -0.00005 1.89157 A17 1.90539 0.00206 -0.02160 0.01868 -0.00525 1.90014 A18 1.83466 -0.00098 0.00713 -0.00541 0.00236 1.83702 A19 1.97333 0.00111 -0.01634 0.01076 -0.01115 1.96218 A20 1.91674 -0.00036 -0.00080 -0.00717 -0.00737 1.90937 A21 1.88697 -0.00023 0.01580 0.00035 0.01866 1.90562 A22 1.93924 -0.00101 -0.00407 -0.00667 -0.00851 1.93074 A23 1.89836 -0.00004 0.00541 -0.00125 0.00533 1.90369 A24 1.84380 0.00052 0.00189 0.00377 0.00484 1.84864 A25 1.95231 -0.00029 0.00043 0.00298 0.00337 1.95568 A26 1.89331 -0.00004 -0.00413 0.00151 -0.00326 1.89006 A27 1.95183 0.00068 -0.00993 0.00719 -0.00197 1.94986 A28 1.86952 0.00015 0.00364 -0.00100 0.00294 1.87247 A29 1.94405 0.00025 0.00222 -0.00071 0.00200 1.94604 A30 1.84706 -0.00082 0.00869 -0.01110 -0.00346 1.84360 A31 1.99833 0.00014 0.00068 -0.00215 -0.00148 1.99685 A32 1.92162 -0.00029 0.00376 -0.00204 0.00171 1.92333 A33 1.85307 0.00003 0.00110 0.00043 0.00154 1.85460 A34 1.93150 0.00037 0.00041 0.00058 0.00098 1.93249 A35 1.90838 -0.00035 -0.00249 0.00189 -0.00060 1.90778 A36 1.84281 0.00008 -0.00391 0.00166 -0.00225 1.84056 A37 1.92441 0.00025 -0.00018 0.00216 0.00198 1.92639 A38 1.94446 -0.00007 -0.00012 -0.00051 -0.00064 1.94382 A39 1.95956 0.00026 0.00151 -0.00101 0.00050 1.96006 A40 1.87960 -0.00017 -0.00081 -0.00045 -0.00126 1.87834 A41 1.87116 -0.00011 -0.00032 0.00082 0.00051 1.87167 A42 1.88123 -0.00019 -0.00019 -0.00100 -0.00120 1.88003 A43 2.19062 -0.00017 0.01404 0.00160 0.00983 2.20045 A44 2.11787 0.00102 -0.00356 0.00290 0.00140 2.11927 A45 1.95767 -0.00077 0.00155 -0.00240 -0.00094 1.95674 A46 1.92188 0.00073 0.00569 0.00090 0.00705 1.92893 A47 2.22333 0.00112 -0.00022 0.01191 0.00822 2.23155 A48 2.13797 -0.00185 -0.00547 -0.01279 -0.01528 2.12270 A49 1.80368 -0.00026 -0.00418 0.00121 -0.00362 1.80006 A50 1.88214 0.00007 0.00456 -0.00342 0.00126 1.88340 A51 1.93271 0.00033 -0.00341 0.00482 0.00174 1.93445 A52 1.96632 0.00008 0.00120 -0.00050 0.00103 1.96735 A53 2.00727 -0.00025 0.00189 -0.00290 -0.00102 2.00625 A54 1.86867 0.00005 -0.00000 0.00083 0.00073 1.86940 A55 1.80698 0.00033 0.00115 0.00065 0.00189 1.80887 A56 1.98401 -0.00058 0.00489 -0.00711 -0.00233 1.98169 A57 1.91806 0.00017 -0.00533 0.00441 -0.00086 1.91719 A58 1.95162 0.00019 -0.00192 0.00272 0.00086 1.95248 A59 1.92211 -0.00018 0.00081 -0.00074 -0.00005 1.92206 A60 1.88072 0.00009 0.00026 0.00023 0.00051 1.88122 A61 1.81016 0.00001 -0.00084 0.00164 0.00023 1.81039 A62 1.91579 -0.00034 0.00089 -0.00454 -0.00338 1.91241 A63 1.91974 0.00022 -0.00783 0.00320 -0.00453 1.91521 A64 1.95641 0.00009 0.00347 0.00007 0.00336 1.95978 A65 1.97923 -0.00021 0.00378 -0.00329 0.00093 1.98015 A66 1.88171 0.00022 0.00019 0.00274 0.00281 1.88453 A67 2.13867 -0.00022 0.03572 -0.00914 0.02159 2.16025 A68 2.14432 -0.00154 -0.00575 -0.00141 -0.00758 2.13674 A69 2.15900 0.00138 -0.00791 0.00201 -0.00564 2.15336 A70 1.96637 0.00011 0.00856 -0.00196 0.00637 1.97274 A71 1.95036 -0.00050 -0.00757 -0.00087 -0.00841 1.94196 A72 2.13022 0.00180 -0.00502 0.00903 0.00383 2.13405 A73 2.20208 -0.00131 0.01212 -0.00801 0.00378 2.20586 A74 1.81070 -0.00005 0.00619 -0.00117 0.00519 1.81589 A75 1.88697 0.00007 -0.01220 0.00578 -0.00631 1.88066 A76 1.92904 -0.00007 0.01205 -0.00599 0.00583 1.93487 A77 1.97248 0.00026 -0.01100 0.00804 -0.00338 1.96909 A78 2.00249 -0.00017 0.00350 -0.00569 -0.00193 2.00057 A79 1.86011 -0.00004 0.00103 -0.00057 0.00049 1.86059 A80 1.82850 0.00072 0.00228 -0.00002 0.00218 1.83068 A81 1.96870 -0.00023 -0.00373 -0.00028 -0.00416 1.96454 A82 1.92683 -0.00039 0.00459 -0.00195 0.00289 1.92972 A83 1.95134 -0.00058 0.00503 -0.00512 -0.00015 1.95119 A84 1.91213 0.00028 -0.00620 0.00667 0.00063 1.91276 A85 1.87648 0.00020 -0.00204 0.00089 -0.00117 1.87531 A86 1.81499 -0.00042 0.00294 -0.00139 0.00162 1.81661 A87 1.89908 0.00069 0.00028 0.00563 0.00607 1.90515 A88 1.92653 -0.00022 0.00422 -0.00263 0.00141 1.92794 A89 1.97704 -0.00055 0.00388 -0.00458 -0.00074 1.97631 A90 1.96074 0.00053 -0.00815 0.00294 -0.00520 1.95554 A91 1.88429 -0.00002 -0.00262 0.00010 -0.00255 1.88174 A92 1.97280 0.00143 0.01732 0.00797 0.02190 1.99471 A93 2.99875 -0.00047 -0.02517 0.01289 -0.01714 2.98162 D1 3.12135 0.00001 0.01500 -0.00400 0.01100 3.13235 D2 -0.96746 -0.00024 0.02351 -0.01204 0.01148 -0.95599 D3 1.05246 -0.00009 0.01861 -0.00788 0.01073 1.06319 D4 -1.06638 0.00008 0.01412 -0.00208 0.01205 -1.05433 D5 1.12799 -0.00016 0.02264 -0.01011 0.01252 1.14052 D6 -3.13527 -0.00001 0.01773 -0.00595 0.01178 -3.12349 D7 1.03593 0.00013 0.01225 -0.00181 0.01044 1.04638 D8 -3.05288 -0.00011 0.02076 -0.00984 0.01092 -3.04196 D9 -1.03296 0.00003 0.01586 -0.00568 0.01017 -1.02278 D10 -3.00718 0.00062 0.02119 0.00461 0.02552 -2.98167 D11 -0.90389 0.00021 0.02149 0.00425 0.02551 -0.87838 D12 1.10207 -0.00067 0.03234 -0.00530 0.02755 1.12961 D13 1.07925 0.00060 0.01712 0.00991 0.02676 1.10600 D14 -3.10064 0.00019 0.01743 0.00955 0.02675 -3.07389 D15 -1.09469 -0.00069 0.02828 -0.00000 0.02879 -1.06590 D16 -0.91097 0.00056 0.01880 0.00727 0.02579 -0.88518 D17 1.19232 0.00015 0.01911 0.00691 0.02579 1.21811 D18 -3.08491 -0.00073 0.02996 -0.00265 0.02782 -3.05709 D19 2.56366 0.00058 -0.08282 0.00556 -0.07751 2.48615 D20 -1.54274 -0.00021 -0.10031 -0.00079 -0.10200 -1.64474 D21 0.46091 0.00009 -0.09006 0.00010 -0.08992 0.37099 D22 0.46678 0.00053 -0.08260 0.00751 -0.07562 0.39115 D23 2.64356 -0.00026 -0.10009 0.00116 -0.10012 2.54344 D24 -1.63597 0.00004 -0.08984 0.00205 -0.08804 -1.72401 D25 -1.52264 0.00063 -0.07763 0.00183 -0.07566 -1.59831 D26 0.65415 -0.00016 -0.09513 -0.00452 -0.10016 0.55399 D27 2.65780 0.00014 -0.08487 -0.00363 -0.08808 2.56972 D28 -2.63674 -0.00117 -0.05597 -0.02864 -0.08580 -2.72254 D29 0.69366 -0.00084 -0.02423 -0.01902 -0.04411 0.64956 D30 1.42314 -0.00049 -0.06366 -0.02229 -0.08871 1.33442 D31 -1.52964 -0.00016 -0.03192 -0.01267 -0.04702 -1.57666 D32 -0.60299 -0.00092 -0.05294 -0.03347 -0.08740 -0.69039 D33 2.72742 -0.00060 -0.02120 -0.02385 -0.04571 2.68171 D34 -1.97950 -0.00015 0.12695 0.00655 0.13255 -1.84696 D35 0.07878 -0.00016 0.12904 0.00803 0.13609 0.21487 D36 2.10929 -0.00079 0.13140 -0.00046 0.12879 2.23807 D37 2.13917 0.00028 0.14337 0.01308 0.15675 2.29593 D38 -2.08573 0.00027 0.14547 0.01457 0.16030 -1.92543 D39 -0.05522 -0.00037 0.14782 0.00607 0.15300 0.09777 D40 0.11674 0.00024 0.13999 0.01302 0.15257 0.26930 D41 2.17502 0.00023 0.14208 0.01450 0.15612 2.33114 D42 -2.07766 -0.00040 0.14444 0.00601 0.14881 -1.92885 D43 3.06829 -0.00086 -0.02881 -0.00922 -0.03867 3.02962 D44 -1.02568 -0.00049 -0.02469 -0.01178 -0.03710 -1.06278 D45 0.96102 -0.00053 -0.02687 -0.01059 -0.03809 0.92293 D46 0.99584 -0.00074 -0.02627 -0.01214 -0.03848 0.95736 D47 -3.09813 -0.00037 -0.02215 -0.01469 -0.03691 -3.13503 D48 -1.11143 -0.00041 -0.02433 -0.01350 -0.03790 -1.14933 D49 -1.01624 0.00001 -0.03987 0.00208 -0.03710 -1.05333 D50 1.17298 0.00038 -0.03575 -0.00048 -0.03552 1.13746 D51 -3.12350 0.00035 -0.03793 0.00071 -0.03652 3.12316 D52 -2.01792 0.00079 0.09882 0.02044 0.12062 -1.89730 D53 1.33670 0.00035 0.03353 0.00774 0.04205 1.37875 D54 2.06634 0.00045 0.10421 0.01147 0.11611 2.18245 D55 -0.86223 0.00002 0.03891 -0.00123 0.03754 -0.82468 D56 0.04045 0.00061 0.09387 0.01939 0.11360 0.15405 D57 -2.88812 0.00018 0.02858 0.00669 0.03503 -2.85309 D58 -3.04845 0.00008 -0.00815 -0.01183 -0.01998 -3.06843 D59 -0.96246 -0.00001 -0.00936 -0.01131 -0.02066 -0.98312 D60 1.14954 -0.00012 -0.00863 -0.01368 -0.02230 1.12724 D61 1.05071 0.00006 -0.01405 -0.00788 -0.02193 1.02878 D62 3.13670 -0.00003 -0.01526 -0.00735 -0.02261 3.11409 D63 -1.03448 -0.00014 -0.01453 -0.00972 -0.02426 -1.05874 D64 -0.97205 -0.00004 -0.00807 -0.01134 -0.01941 -0.99146 D65 1.11394 -0.00014 -0.00928 -0.01081 -0.02009 1.09384 D66 -3.05724 -0.00024 -0.00855 -0.01318 -0.02173 -3.07898 D67 -2.92891 -0.00044 -0.03215 -0.01485 -0.04794 -2.97685 D68 0.21019 -0.00018 -0.03503 -0.00648 -0.04195 0.16824 D69 0.01645 0.00015 0.02701 -0.00263 0.02450 0.04095 D70 -3.12763 0.00040 0.02414 0.00573 0.03049 -3.09714 D71 -3.05516 0.00021 0.03434 0.01130 0.04456 -3.01060 D72 1.13465 0.00027 0.03032 0.01253 0.04216 1.17681 D73 -0.93302 0.00008 0.03431 0.01000 0.04349 -0.88953 D74 0.27334 -0.00020 -0.02502 -0.00020 -0.02513 0.24821 D75 -1.82003 -0.00015 -0.02904 0.00103 -0.02754 -1.84756 D76 2.39548 -0.00034 -0.02505 -0.00150 -0.02621 2.36928 D77 -0.29895 -0.00006 -0.01686 0.00419 -0.01277 -0.31172 D78 1.78658 -0.00006 -0.01551 0.00266 -0.01285 1.77374 D79 -2.45736 0.00022 -0.01470 0.00432 -0.01026 -2.46762 D80 2.84498 -0.00030 -0.01418 -0.00373 -0.01836 2.82663 D81 -1.35266 -0.00030 -0.01282 -0.00526 -0.01844 -1.37110 D82 0.68658 -0.00002 -0.01202 -0.00360 -0.01585 0.67073 D83 0.35702 0.00007 -0.10754 -0.00933 -0.11721 0.23981 D84 -2.78734 0.00036 -0.11072 0.00000 -0.11059 -2.89793 D85 0.44315 -0.00003 0.00069 -0.00404 -0.00349 0.43966 D86 2.56427 0.00009 0.00178 -0.00420 -0.00248 2.56179 D87 -1.60963 -0.00007 0.00159 -0.00556 -0.00404 -1.61366 D88 -1.58348 0.00000 -0.00284 -0.00047 -0.00335 -1.58683 D89 0.53764 0.00013 -0.00175 -0.00063 -0.00234 0.53530 D90 2.64692 -0.00004 -0.00193 -0.00199 -0.00390 2.64303 D91 2.55167 0.00007 -0.00534 0.00114 -0.00438 2.54729 D92 -1.61040 0.00019 -0.00425 0.00098 -0.00337 -1.61377 D93 0.49889 0.00003 -0.00443 -0.00038 -0.00493 0.49396 D94 -0.43614 0.00001 0.01345 0.00242 0.01580 -0.42035 D95 1.62936 -0.00034 0.01573 -0.00197 0.01359 1.64295 D96 -2.51799 -0.00014 0.02145 -0.00077 0.02064 -2.49735 D97 -2.57887 0.00041 0.00787 0.00910 0.01695 -2.56193 D98 -0.51337 0.00005 0.01014 0.00472 0.01473 -0.49863 D99 1.62247 0.00025 0.01587 0.00592 0.02178 1.64425 D100 1.61380 0.00030 0.00825 0.00754 0.01579 1.62959 D101 -2.60388 -0.00006 0.01053 0.00316 0.01357 -2.59030 D102 -0.46804 0.00014 0.01625 0.00436 0.02063 -0.44742 D103 0.58894 0.00002 -0.09237 0.04529 -0.04810 0.54084 D104 -3.00667 0.00024 0.04265 0.00292 0.04592 -2.96076 D105 0.10231 -0.00026 0.01941 0.00777 0.02675 0.12907 D106 -0.03512 0.00010 0.01277 -0.00535 0.00713 -0.02799 D107 3.07387 -0.00040 -0.01047 -0.00050 -0.01203 3.06184 D108 -3.09736 -0.00037 -0.06145 0.00450 -0.05734 3.12849 D109 1.07392 0.00016 -0.06780 0.00782 -0.06040 1.01352 D110 -0.99080 -0.00010 -0.06722 0.00583 -0.06182 -1.05262 D111 0.21593 0.00011 -0.03151 0.01324 -0.01792 0.19802 D112 -1.89597 0.00064 -0.03786 0.01656 -0.02098 -1.91696 D113 2.32249 0.00038 -0.03729 0.01457 -0.02240 2.30009 D114 -0.16209 -0.00027 0.01124 -0.00488 0.00652 -0.15556 D115 1.93636 0.00004 -0.00388 0.00652 0.00232 1.93868 D116 -2.31709 0.00000 -0.00306 0.00589 0.00244 -2.31465 D117 3.01374 0.00018 0.03572 -0.01036 0.02667 3.04041 D118 -1.17100 0.00049 0.02060 0.00104 0.02246 -1.14853 D119 0.85874 0.00045 0.02142 0.00040 0.02258 0.88132 D120 -1.94003 0.00182 -0.06055 0.01339 -0.04460 -1.98463 D121 1.16404 0.00128 -0.08740 0.01918 -0.06702 1.09703 D122 0.27890 0.00051 -0.02930 0.01279 -0.01638 0.26252 D123 2.40528 0.00014 -0.02378 0.00634 -0.01751 2.38777 D124 -1.77820 -0.00003 -0.02566 0.00592 -0.01979 -1.79799 D125 -1.76055 0.00032 -0.01321 0.00267 -0.01032 -1.77087 D126 0.36583 -0.00004 -0.00768 -0.00378 -0.01145 0.35439 D127 2.46554 -0.00022 -0.00956 -0.00420 -0.01372 2.45182 D128 2.38502 0.00029 -0.00838 0.00142 -0.00670 2.37831 D129 -1.77179 -0.00007 -0.00286 -0.00502 -0.00783 -1.77962 D130 0.32792 -0.00025 -0.00474 -0.00545 -0.01011 0.31781 D131 -0.29847 -0.00039 0.03671 -0.01563 0.02070 -0.27777 D132 1.76037 -0.00010 0.04089 -0.01206 0.02863 1.78901 D133 -2.38188 -0.00015 0.03405 -0.01315 0.02070 -2.36118 D134 -2.43617 -0.00025 0.03698 -0.01237 0.02445 -2.41172 D135 -0.37733 0.00004 0.04116 -0.00880 0.03238 -0.34495 D136 1.76360 -0.00000 0.03432 -0.00989 0.02445 1.78806 D137 1.76861 -0.00031 0.04042 -0.01464 0.02559 1.79420 D138 -2.45574 -0.00003 0.04460 -0.01107 0.03352 -2.42221 D139 -0.31480 -0.00007 0.03776 -0.01216 0.02559 -0.28921 D140 0.52956 0.00024 0.27010 -0.03307 0.23627 0.76583 Item Value Threshold Converged? Maximum Force 0.008614 0.000450 NO RMS Force 0.000846 0.000300 NO Maximum Displacement 0.483454 0.001800 NO RMS Displacement 0.117716 0.001200 NO Predicted change in Energy=-8.026482D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.325131 -0.639494 0.448192 2 6 0 -0.110065 0.070964 1.788690 3 6 0 1.366085 0.275182 2.151447 4 6 0 1.611412 0.789414 3.603841 5 6 0 2.885382 0.146751 4.259686 6 6 0 2.519971 -0.909530 5.318641 7 6 0 3.715084 -1.679858 5.881572 8 1 0 3.375616 -2.459975 6.569508 9 1 0 4.287609 -2.166798 5.084416 10 1 0 4.402438 -1.032472 6.438259 11 1 0 1.938482 -0.449577 6.127684 12 1 0 1.833182 -1.612685 4.827600 13 1 0 3.451592 -0.358484 3.481581 14 7 0 3.796421 1.176370 4.811628 15 6 0 4.982199 1.523825 4.312532 16 6 0 5.711899 2.434120 5.268339 17 6 0 4.592292 2.935939 6.196953 18 6 0 3.528459 1.825632 6.116039 19 1 0 3.633874 1.089714 6.920875 20 1 0 2.501899 2.203751 6.136547 21 1 0 4.921784 3.109270 7.222902 22 1 0 4.184822 3.876708 5.813145 23 1 0 6.465118 1.834536 5.797426 24 1 0 6.247035 3.217294 4.726910 25 8 0 5.491876 1.180363 3.196366 26 1 0 1.691734 1.880931 3.594315 27 1 0 0.734630 0.557568 4.221307 28 1 0 1.869929 -0.689468 2.037261 29 7 0 2.050649 1.191619 1.192836 30 6 0 3.363104 1.167336 0.999155 31 6 0 3.816601 2.348096 0.180744 32 6 0 2.502853 2.998472 -0.297679 33 6 0 1.400837 2.373278 0.594920 34 1 0 1.062164 3.041189 1.395471 35 1 0 0.524461 2.074847 0.015617 36 1 0 2.520744 4.086877 -0.216941 37 1 0 2.310858 2.750675 -1.344614 38 1 0 4.403040 3.005390 0.837323 39 1 0 4.486855 2.030506 -0.622879 40 8 0 4.110774 0.271106 1.513053 41 1 0 -0.654693 1.023732 1.818650 42 1 0 -0.543519 -0.538417 2.591269 43 1 0 -1.392944 -0.765276 0.247547 44 1 0 0.105167 -0.083384 -0.391912 45 1 0 0.133087 -1.634649 0.452173 46 1 0 4.903359 0.694723 2.357377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532298 0.000000 3 C 2.568641 1.533725 0.000000 4 C 3.968639 2.602773 1.560150 0.000000 5 C 5.045103 3.883847 2.601814 1.570398 0.000000 6 C 5.647016 4.509879 3.572970 2.579231 1.539688 7 C 6.850351 5.869312 4.822221 3.963686 2.579810 8 H 7.381070 6.435204 5.571227 4.739845 3.517190 9 H 6.715996 5.933711 4.806338 4.253625 2.828237 10 H 7.641023 6.572575 5.413517 4.375274 2.904859 11 H 6.116914 4.826425 4.082080 2.830523 2.177531 12 H 4.978416 3.980685 3.308174 2.704967 2.127267 13 H 4.852221 3.966826 2.553455 2.172299 1.086878 14 N 6.270895 5.061690 3.714194 2.526410 1.481468 15 C 6.912367 5.866152 4.393823 3.521904 2.509137 16 C 8.314243 7.182460 5.767334 4.721187 3.773412 17 C 8.367378 7.053583 5.818433 4.496381 3.800805 18 C 7.283645 5.919769 4.774699 3.325651 2.584228 19 H 7.781998 6.433837 5.343574 3.896569 2.920847 20 H 6.959420 5.502272 4.570611 3.034455 2.810857 21 H 9.353077 8.005091 6.811367 5.425671 4.658766 22 H 8.337774 7.008993 5.858695 4.586376 4.244333 23 H 8.991251 7.900201 6.459481 5.427942 4.245912 24 H 8.739313 7.677581 6.254016 5.352092 4.576816 25 O 6.685948 5.881671 4.351248 3.921336 2.998802 26 H 4.507591 3.127738 2.183197 1.094510 2.207917 27 H 4.097859 2.620672 2.182384 1.097162 2.189973 28 H 2.710337 2.135514 1.094279 2.169815 2.582553 29 N 3.090598 2.505912 1.492454 2.483473 3.345758 30 C 4.143823 3.726700 2.472206 3.161588 3.449765 31 C 5.113820 4.815550 3.766387 4.360038 4.727669 32 C 4.667827 4.444162 3.834941 4.571265 5.389640 33 C 3.475239 3.001426 2.612660 3.406841 4.537820 34 H 4.045905 3.217294 2.883516 3.201415 4.461572 35 H 2.876904 2.749902 2.917001 3.963477 5.225288 36 H 5.556976 5.203006 4.633737 5.128209 5.974760 37 H 4.653583 4.781141 4.386697 5.368703 6.206342 38 H 5.982658 5.466632 4.289995 4.511912 4.710379 39 H 5.606363 5.548616 4.529598 5.260575 5.472906 40 O 4.651921 4.234562 2.817957 3.299522 3.010156 41 H 2.180158 1.097855 2.180510 2.894312 4.388609 42 H 2.156545 1.096978 2.121785 2.726200 3.874330 43 H 1.093758 2.172601 3.509932 4.765283 5.935750 44 H 1.095532 2.196628 2.861321 4.358508 5.424014 45 H 1.095588 2.180485 2.838180 4.241997 5.024507 46 H 5.723829 5.083984 3.568015 3.521300 2.826886 6 7 8 9 10 6 C 0.000000 7 C 1.529245 0.000000 8 H 2.168105 1.094110 0.000000 9 H 2.181772 1.095606 1.767253 0.000000 10 H 2.193705 1.096114 1.763336 1.769964 0.000000 11 H 1.097377 2.174966 2.510431 3.091222 2.550941 12 H 1.098739 2.157991 2.476136 2.529271 3.087385 13 H 2.132219 2.752347 3.735951 2.556952 3.178099 14 N 2.497471 3.051137 4.060816 3.390052 2.809300 15 C 3.605002 3.785638 4.852393 3.833922 3.374832 16 C 4.622870 4.613908 5.577045 4.819842 3.885957 17 C 4.455735 4.708985 5.543914 5.231490 3.980271 18 C 3.022252 3.518276 4.312242 4.192857 3.006065 19 H 2.793727 2.959270 3.576374 3.795368 2.308091 20 H 3.218978 4.076672 4.764576 4.837090 3.765132 21 H 5.054273 5.117719 5.816705 5.728193 4.247283 22 H 5.091595 5.576806 6.432764 6.088151 4.953602 23 H 4.829422 4.463265 5.346397 4.610922 3.589576 24 H 5.592122 5.632595 6.623564 5.740697 4.938802 25 O 4.207603 4.306761 5.395249 4.027217 4.073498 26 H 3.383186 4.690918 5.525459 5.034191 4.891201 27 H 2.558117 4.079909 4.646980 4.559692 4.571205 28 H 3.352377 4.377693 5.093432 4.160869 5.089208 29 N 4.653746 5.744560 6.633120 5.606010 6.163761 30 C 4.866436 5.662897 6.647284 5.353552 5.958458 31 C 6.220237 6.980986 8.008016 6.682224 7.136381 32 C 6.842209 7.844707 8.815590 7.670223 8.076497 33 C 5.860275 7.052116 7.934468 7.007233 7.399551 34 H 5.755401 7.032167 7.898451 7.150870 7.292589 35 H 6.403954 7.660765 8.464466 7.605627 8.120620 36 H 7.456994 8.477827 9.468262 8.386576 8.604662 37 H 7.605248 8.591813 9.535089 8.331958 8.902810 38 H 6.241374 6.918763 7.986474 6.693478 6.904695 39 H 6.914775 7.527970 8.551592 7.087333 7.697314 40 O 4.290344 4.800707 5.793703 4.327734 5.103140 41 H 5.105480 6.550701 7.137945 6.728377 7.151457 42 H 4.118404 5.501334 5.905793 5.675139 6.285373 43 H 6.406848 7.659677 8.098047 7.591328 8.484265 44 H 6.254935 7.411939 8.050180 7.198862 8.125180 45 H 5.468594 6.504700 6.972585 6.245071 7.377208 46 H 4.125924 4.412549 5.479797 4.000525 4.459566 11 12 13 14 15 11 H 0.000000 12 H 1.747606 0.000000 13 H 3.049534 2.450314 0.000000 14 N 2.797792 3.410775 2.060027 0.000000 15 C 4.056267 4.474293 2.564435 1.332626 0.000000 16 C 4.826268 5.622751 4.012497 2.336574 1.508199 17 C 4.302235 5.493432 4.419012 2.376682 2.386867 18 C 2.775742 4.044263 3.422958 1.481496 2.336039 19 H 2.423412 3.863580 3.736208 2.117275 2.968145 20 H 2.712503 4.089708 3.809963 2.118185 3.152969 21 H 4.771267 6.129747 5.308886 3.288889 3.314745 22 H 4.884847 6.052681 4.889854 2.906152 2.902362 23 H 5.081011 5.854804 4.387917 2.920090 2.121438 24 H 5.828528 6.543771 4.706542 3.190307 2.153916 25 O 4.886301 4.883450 2.571411 2.341721 1.274192 26 H 3.451103 3.707607 2.850402 2.531395 3.386815 27 H 2.469387 2.506871 2.961120 3.178987 4.357042 28 H 4.098024 2.939331 2.167318 3.858735 4.445419 29 N 5.201810 4.595967 3.099002 4.017910 4.293815 30 C 5.562891 4.972541 2.915201 3.837030 3.705000 31 C 6.835232 6.419891 4.284196 4.776865 4.371466 32 C 7.313881 6.926739 5.143158 5.576594 5.438363 33 C 6.234504 5.830128 4.472241 4.995201 5.231478 34 H 5.945353 5.833740 4.649624 4.756452 5.116474 35 H 6.762362 6.202082 5.148020 5.874922 6.215990 36 H 7.821299 7.642326 5.857200 5.948522 5.757094 37 H 8.137292 7.573857 5.853231 6.525692 6.375307 38 H 6.782238 6.622167 4.383264 4.416831 3.821981 39 H 7.629884 7.072662 4.860622 5.544378 4.986019 40 O 5.151024 4.440981 2.169333 3.434955 3.188381 41 H 5.240512 4.711050 4.640845 5.365970 6.184181 42 H 4.321395 3.435685 4.097066 5.167743 6.144034 43 H 6.765654 5.665939 5.839006 7.178463 7.899781 44 H 6.782350 5.706847 5.126226 6.503012 6.964220 45 H 6.072501 4.694162 4.671015 6.350330 6.956451 46 H 4.931038 4.566412 2.116768 2.735077 2.125149 16 17 18 19 20 16 C 0.000000 17 C 1.538723 0.000000 18 C 2.419971 1.539827 0.000000 19 H 2.975986 2.202538 1.095650 0.000000 20 H 3.333310 2.215737 1.094176 1.771332 0.000000 21 H 2.213691 1.091412 2.194135 2.414237 2.802852 22 H 2.170217 1.094709 2.174734 3.049254 2.394912 23 H 1.098532 2.209114 2.953905 3.135736 3.994800 24 H 1.092189 2.231224 3.355153 4.021031 4.128001 25 O 2.431746 3.590936 3.577131 4.163214 4.316474 26 H 4.389772 4.037326 3.120209 3.932420 2.687661 27 H 5.421341 4.943823 3.606034 3.997057 3.082419 28 H 5.912478 6.152875 5.070787 5.488777 5.057099 29 N 5.617676 5.877396 5.179171 5.943687 5.066391 30 C 5.034631 5.626363 5.161704 5.928415 5.311180 31 C 5.429841 6.094426 5.965208 6.859029 6.100891 32 C 6.449576 6.822750 6.600242 7.551827 6.483121 33 C 6.358443 6.471842 5.942175 6.830204 5.652495 34 H 6.081749 5.960462 5.462961 6.399378 5.025131 35 H 7.391189 7.449674 6.804503 7.636853 6.433713 36 H 6.557696 6.837691 6.799658 7.821155 6.626714 37 H 7.443013 7.881276 7.615747 8.533902 7.503559 38 H 4.655466 5.363420 5.479193 6.424253 5.686716 39 H 6.030762 6.880483 6.809810 7.649895 7.046979 40 O 4.620000 5.410371 4.893171 5.490181 5.263107 41 H 7.377198 7.096261 6.050567 6.665498 5.477294 42 H 7.425156 7.172773 5.881645 6.232729 5.418769 43 H 9.269481 9.215068 8.085308 8.558223 7.659324 44 H 8.355340 8.524303 7.597151 8.203950 7.320935 45 H 8.418639 8.589370 7.455298 7.843581 7.256493 46 H 3.486106 4.456698 4.158947 4.753223 4.725072 21 22 23 24 25 21 H 0.000000 22 H 1.766208 0.000000 23 H 2.457398 3.061121 0.000000 24 H 2.828062 2.422283 1.762267 0.000000 25 O 4.500964 3.978215 2.853183 2.657427 0.000000 26 H 5.010856 3.888678 5.257474 4.880512 3.884615 27 H 5.749176 5.045242 6.078922 6.141367 4.906095 28 H 7.115835 6.361289 6.451759 6.454151 4.237722 29 N 6.948561 5.754272 6.411172 5.848307 3.981997 30 C 6.703404 5.584838 5.752482 5.139605 3.059342 31 C 7.168878 5.847750 6.231011 5.227824 3.641994 32 C 7.900801 6.398632 7.362377 6.270031 4.944505 33 C 7.541147 6.102519 7.280333 6.424277 4.992711 34 H 6.990011 5.474023 7.072844 6.165418 5.131105 35 H 8.505965 7.089166 8.293278 7.499955 5.965943 36 H 7.878578 6.259015 7.536826 6.251647 5.378300 37 H 8.963697 7.484197 8.312998 7.250837 5.762401 38 H 6.407457 5.056245 5.497789 4.309769 3.175117 39 H 7.931531 6.702394 6.721030 5.755601 4.039733 40 O 6.427697 5.612187 5.132553 4.855153 2.359604 41 H 8.040678 6.893212 8.196326 7.804072 6.301027 42 H 8.039104 7.227104 8.064201 8.048475 6.304470 43 H 10.175632 9.145237 9.965406 9.710553 7.738332 44 H 9.559197 8.415976 9.079389 8.649819 6.594651 45 H 9.554013 8.690894 8.983406 8.899162 6.646164 46 H 5.431732 4.752226 3.946163 3.712616 1.134064 26 27 28 29 30 26 H 0.000000 27 H 1.749417 0.000000 28 H 3.010503 2.759359 0.000000 29 N 2.524098 3.362375 2.069832 0.000000 30 C 3.168209 4.202732 2.599030 1.326891 0.000000 31 C 4.047934 5.388013 4.057460 2.341016 1.506535 32 C 4.129701 5.431930 4.410606 2.385549 2.403096 33 C 3.053424 4.109905 3.417720 1.475153 2.338417 34 H 2.564659 3.776374 3.870683 2.106910 2.993779 35 H 3.769246 4.475951 3.679507 2.120186 3.138282 36 H 4.480975 5.945106 5.321510 3.254379 3.272947 37 H 5.052999 6.186574 4.844181 2.989485 3.017854 38 H 4.026983 5.558814 4.637724 2.991638 2.118041 39 H 5.061601 6.301975 4.617674 3.152088 2.153805 40 O 3.574206 4.337632 2.493769 2.279035 1.275277 41 H 3.064882 2.814300 3.058850 2.781853 4.103034 42 H 3.443212 2.343475 2.480821 3.417360 4.550398 43 H 5.264837 4.697579 3.722253 4.072020 5.188439 44 H 4.718659 4.699876 3.063104 2.814598 3.756797 45 H 4.966059 4.401595 2.534263 3.494770 4.310837 46 H 3.640280 4.568517 3.349650 3.121059 2.107253 31 32 33 34 35 31 C 0.000000 32 C 1.542016 0.000000 33 C 2.451141 1.549852 0.000000 34 H 3.089152 2.223548 1.096214 0.000000 35 H 3.307584 2.205736 1.092103 1.768315 0.000000 36 H 2.204713 1.091542 2.202211 2.412632 2.843852 37 H 2.180838 1.092858 2.175399 3.025178 2.344821 38 H 1.098655 2.213366 3.077588 3.387368 4.072405 39 H 1.093579 2.231362 3.335272 4.101673 4.013753 40 O 2.485050 3.647285 3.550473 4.120826 4.284558 41 H 4.942585 4.283520 2.746633 2.682688 2.397119 42 H 5.757884 5.489626 4.030372 4.101431 3.821481 43 H 6.069341 5.444291 4.216207 4.672736 3.434608 44 H 4.473787 3.905844 2.947506 3.724720 2.236035 45 H 5.431777 5.257745 4.206073 4.859677 3.755545 46 H 2.941498 4.256643 4.265144 4.602818 5.153962 36 37 38 39 40 36 H 0.000000 37 H 1.761004 0.000000 38 H 2.413323 3.033638 0.000000 39 H 2.873855 2.403021 1.757730 0.000000 40 O 4.481204 4.189777 2.831667 2.792693 0.000000 41 H 4.859001 4.667234 5.520022 5.780154 4.834203 42 H 6.218449 5.869989 6.332720 6.498829 4.845650 43 H 6.251087 5.349303 6.939682 6.568568 5.741647 44 H 4.822521 3.715455 5.433531 4.870428 4.449657 45 H 6.235742 5.215573 6.317499 5.791753 4.536448 46 H 4.879618 4.965152 2.810705 3.292373 1.233095 41 42 43 44 45 41 H 0.000000 42 H 1.746313 0.000000 43 H 2.492775 2.503202 0.000000 44 H 2.586442 3.086619 1.765849 0.000000 45 H 3.091091 2.497048 1.768178 1.766262 0.000000 46 H 5.593783 5.589617 6.799000 5.584504 5.640148 46 46 H 0.000000 Stoichiometry C15H27N2O2(1+) Framework group C1[X(C15H27N2O2)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.949432 2.153648 0.128999 2 6 0 -2.686873 2.038223 -0.731558 3 6 0 -1.603297 1.138916 -0.123755 4 6 0 -0.231679 1.184743 -0.865802 5 6 0 0.986709 1.110805 0.122233 6 6 0 1.686514 2.473160 0.280037 7 6 0 2.783085 2.500732 1.345571 8 1 0 3.183283 3.513214 1.454196 9 1 0 2.397993 2.189682 2.322968 10 1 0 3.624084 1.844272 1.094080 11 1 0 2.076755 2.813011 -0.687667 12 1 0 0.901149 3.193218 0.548262 13 1 0 0.614349 0.823614 1.102117 14 7 0 1.944826 0.050129 -0.267284 15 6 0 2.143598 -1.101537 0.373064 16 6 0 3.349722 -1.815073 -0.184426 17 6 0 3.560805 -1.132607 -1.547273 18 6 0 2.923280 0.256530 -1.360380 19 1 0 3.656311 1.012973 -1.058868 20 1 0 2.407827 0.622852 -2.253318 21 1 0 4.609347 -1.062386 -1.841904 22 1 0 3.030771 -1.688440 -2.327338 23 1 0 4.188133 -1.651645 0.506320 24 1 0 3.176770 -2.892494 -0.230581 25 8 0 1.455329 -1.596194 1.324465 26 1 0 -0.185939 0.370572 -1.595861 27 1 0 -0.166677 2.113478 -1.446309 28 1 0 -1.447486 1.463204 0.909690 29 7 0 -2.052147 -0.281101 -0.026254 30 6 0 -1.530869 -1.133723 0.846640 31 6 0 -1.978257 -2.544699 0.566212 32 6 0 -3.066176 -2.384414 -0.514784 33 6 0 -2.888804 -0.939724 -1.047184 34 1 0 -2.376519 -0.895479 -2.015322 35 1 0 -3.844175 -0.420834 -1.150663 36 1 0 -2.976209 -3.124161 -1.312371 37 1 0 -4.061480 -2.494024 -0.076957 38 1 0 -1.104817 -3.108821 0.211370 39 1 0 -2.315899 -3.035670 1.483197 40 8 0 -0.711522 -0.765671 1.751924 41 1 0 -2.935923 1.714859 -1.750722 42 1 0 -2.236295 3.032212 -0.842585 43 1 0 -4.680394 2.812409 -0.348532 44 1 0 -4.434217 1.184455 0.289736 45 1 0 -3.717122 2.571924 1.114591 46 1 0 0.427217 -1.220136 1.620554 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5205816 0.2784260 0.2205675 Standard basis: 6-31G(d) (6D, 7F) There are 339 symmetry adapted cartesian basis functions of A symmetry. There are 339 symmetry adapted basis functions of A symmetry. 339 basis functions, 640 primitive gaussians, 339 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1631.4860280648 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 339 RedAO= T EigKep= 2.39D-03 NBF= 339 NBsUse= 339 1.00D-06 EigRej= -1.00D+00 NBFU= 339 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134864/Gau-1891055.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999965 -0.007121 0.004348 -0.000091 Ang= -0.96 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -847.642331178 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011844 0.000187110 -0.000300815 2 6 -0.001221380 0.000079138 0.001467171 3 6 0.003235640 0.003526279 0.000443537 4 6 0.000364426 -0.005073694 0.001035150 5 6 -0.004497088 0.002759613 -0.000744449 6 6 -0.001104139 0.000098686 -0.000314472 7 6 0.000525901 -0.000769527 0.000593631 8 1 0.000069055 -0.000053916 0.000007149 9 1 0.000097084 -0.000118309 -0.000222802 10 1 0.000107754 -0.000156292 -0.000217892 11 1 -0.000071366 0.000414039 0.000187548 12 1 0.000588025 0.000551656 0.000072687 13 1 0.001146713 0.000013317 -0.000163760 14 7 0.000287849 -0.002117055 0.000997754 15 6 -0.001941324 -0.000487925 -0.002663332 16 6 0.000915389 -0.000095098 -0.000631163 17 6 -0.000376854 0.000542229 -0.000498455 18 6 -0.000188623 0.000364731 0.000890124 19 1 0.000156698 0.000181881 -0.000635427 20 1 0.000460990 0.000181117 -0.000144438 21 1 0.000555419 -0.000099286 -0.000206257 22 1 -0.000095655 -0.000161151 0.000284951 23 1 -0.000233464 0.000071976 -0.000005570 24 1 -0.000009205 0.000239485 0.000146159 25 8 0.007971020 0.004041918 0.008778390 26 1 0.000607343 0.000787799 -0.000082308 27 1 0.000702788 -0.000462282 -0.000760787 28 1 0.000325281 -0.000050615 -0.000820397 29 7 -0.003916244 -0.001678637 -0.000961221 30 6 0.002619145 -0.006822516 0.003338312 31 6 0.000510725 0.000850764 0.000137829 32 6 -0.000584093 -0.001007831 0.000036287 33 6 -0.000251151 0.000832430 -0.001433908 34 1 0.000537839 0.000962590 0.000119770 35 1 0.000121625 0.000211821 0.000809043 36 1 -0.000409671 -0.000056030 0.000133803 37 1 0.000610125 -0.000204219 -0.000062451 38 1 0.000315279 -0.000191203 -0.000305170 39 1 -0.000244243 -0.000247601 -0.000051536 40 8 -0.008505408 0.002473974 -0.013776518 41 1 0.000617848 0.000231927 -0.000055995 42 1 -0.000076125 -0.000106364 -0.000406541 43 1 -0.000190866 -0.000090379 0.000105271 44 1 -0.000091810 -0.000178691 -0.000176984 45 1 0.000124047 -0.000083300 0.000073296 46 1 0.000446545 0.000707442 0.005984787 ------------------------------------------------------------------- Cartesian Forces: Max 0.013776518 RMS 0.002195662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013422871 RMS 0.001217951 Search for a local minimum. Step number 14 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -8.24D-04 DEPred=-8.03D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 7.43D-01 DXNew= 3.0405D+00 2.2288D+00 Trust test= 1.03D+00 RLast= 7.43D-01 DXMaxT set to 2.23D+00 ITU= 1 1 1 1 1 1 1 -1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00132 0.00278 0.00293 0.00305 0.00372 Eigenvalues --- 0.00390 0.00430 0.00497 0.00754 0.00951 Eigenvalues --- 0.01033 0.01069 0.01486 0.01519 0.01674 Eigenvalues --- 0.01952 0.02946 0.03073 0.03334 0.03370 Eigenvalues --- 0.03483 0.03536 0.03605 0.03673 0.04154 Eigenvalues --- 0.04353 0.04586 0.04654 0.04723 0.04755 Eigenvalues --- 0.04908 0.05044 0.05154 0.05198 0.05306 Eigenvalues --- 0.05332 0.05508 0.05514 0.05610 0.05620 Eigenvalues --- 0.05694 0.05807 0.05915 0.05992 0.06502 Eigenvalues --- 0.06799 0.06937 0.07059 0.07394 0.07810 Eigenvalues --- 0.08296 0.08390 0.08475 0.08494 0.08542 Eigenvalues --- 0.08562 0.08572 0.08684 0.09493 0.09608 Eigenvalues --- 0.10849 0.11042 0.11148 0.11962 0.12475 Eigenvalues --- 0.12502 0.15948 0.15984 0.15997 0.16001 Eigenvalues --- 0.16010 0.16071 0.16169 0.17242 0.17844 Eigenvalues --- 0.19246 0.21023 0.21694 0.21926 0.22190 Eigenvalues --- 0.22517 0.23210 0.23735 0.24134 0.24917 Eigenvalues --- 0.27658 0.27754 0.27865 0.27900 0.27949 Eigenvalues --- 0.28017 0.28202 0.28340 0.28992 0.29021 Eigenvalues --- 0.29532 0.30112 0.31645 0.31875 0.31897 Eigenvalues --- 0.31927 0.31952 0.31979 0.31999 0.32000 Eigenvalues --- 0.32014 0.32027 0.32044 0.32061 0.32074 Eigenvalues --- 0.32085 0.32101 0.32113 0.32139 0.32162 Eigenvalues --- 0.32186 0.32211 0.32236 0.32259 0.32290 Eigenvalues --- 0.32317 0.32502 0.34091 0.35713 0.36098 Eigenvalues --- 0.36862 0.37195 0.40026 0.44800 0.47958 Eigenvalues --- 0.78106 0.94162 RFO step: Lambda=-1.85246803D-03 EMin= 1.31610493D-03 Quartic linear search produced a step of -0.02126. Iteration 1 RMS(Cart)= 0.04648317 RMS(Int)= 0.00049095 Iteration 2 RMS(Cart)= 0.00093739 RMS(Int)= 0.00007343 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00007342 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89562 0.00036 -0.00001 0.00160 0.00160 2.89722 R2 2.06690 0.00018 -0.00000 0.00157 0.00157 2.06847 R3 2.07025 0.00001 0.00000 0.00053 0.00053 2.07079 R4 2.07036 0.00013 -0.00000 0.00129 0.00129 2.07165 R5 2.89832 0.00065 0.00009 0.00009 0.00018 2.89850 R6 2.07465 -0.00011 0.00000 0.00055 0.00055 2.07520 R7 2.07299 -0.00021 -0.00002 0.00132 0.00130 2.07429 R8 2.94826 -0.00058 -0.00017 0.00015 -0.00002 2.94824 R9 2.06789 0.00028 -0.00001 0.00251 0.00249 2.07038 R10 2.82033 -0.00157 -0.00002 -0.00306 -0.00308 2.81725 R11 2.96762 -0.00258 -0.00012 -0.00691 -0.00697 2.96065 R12 2.06832 0.00083 0.00001 0.00282 0.00283 2.07115 R13 2.07334 -0.00089 -0.00002 -0.00047 -0.00049 2.07285 R14 2.90959 0.00004 0.00010 -0.00287 -0.00277 2.90682 R15 2.05390 0.00071 0.00008 0.00219 0.00227 2.05617 R16 2.79957 0.00089 -0.00003 0.00176 0.00174 2.80131 R17 2.88986 0.00124 -0.00002 0.00392 0.00389 2.89375 R18 2.07374 0.00035 0.00001 0.00093 0.00094 2.07468 R19 2.07632 -0.00075 -0.00001 -0.00050 -0.00051 2.07580 R20 2.06757 0.00002 -0.00000 0.00122 0.00122 2.06879 R21 2.07040 0.00027 -0.00000 0.00143 0.00143 2.07182 R22 2.07135 -0.00014 -0.00001 0.00122 0.00122 2.07257 R23 2.51830 0.00078 0.00027 -0.00435 -0.00403 2.51427 R24 2.79962 0.00060 -0.00009 0.00442 0.00436 2.80399 R25 2.85008 -0.00022 0.00013 -0.00506 -0.00494 2.84514 R26 2.40787 -0.00252 -0.00029 0.00057 0.00030 2.40818 R27 2.90776 -0.00038 -0.00002 -0.00118 -0.00123 2.90653 R28 2.07592 -0.00020 -0.00000 0.00069 0.00069 2.07661 R29 2.06394 0.00009 -0.00001 0.00167 0.00166 2.06560 R30 2.90985 0.00026 0.00000 0.00024 0.00025 2.91010 R31 2.06247 -0.00004 0.00000 0.00102 0.00102 2.06349 R32 2.06870 -0.00020 0.00000 0.00069 0.00069 2.06939 R33 2.07048 -0.00057 0.00003 -0.00151 -0.00148 2.06900 R34 2.06769 -0.00037 0.00000 0.00010 0.00011 2.06780 R35 2.14307 0.00856 0.00382 -0.02842 -0.02462 2.11845 R36 2.50746 0.00107 -0.00028 0.01262 0.01225 2.51971 R37 2.78764 0.00106 0.00017 -0.00253 -0.00239 2.78524 R38 2.84694 0.00013 -0.00007 0.00276 0.00270 2.84964 R39 2.40992 -0.00622 0.00048 -0.02465 -0.02423 2.38570 R40 2.91399 0.00001 0.00002 -0.00209 -0.00202 2.91197 R41 2.07616 -0.00013 -0.00003 0.00256 0.00253 2.07869 R42 2.06656 -0.00004 0.00002 0.00036 0.00038 2.06694 R43 2.92880 -0.00048 -0.00006 -0.00239 -0.00246 2.92634 R44 2.06272 -0.00005 0.00000 0.00093 0.00093 2.06365 R45 2.06520 -0.00000 -0.00000 0.00179 0.00179 2.06699 R46 2.07154 0.00051 -0.00003 0.00314 0.00311 2.07466 R47 2.06377 -0.00058 -0.00002 -0.00036 -0.00039 2.06339 R48 2.33021 0.01342 -0.00269 0.08529 0.08257 2.41278 A1 1.92925 -0.00018 -0.00003 -0.00002 -0.00006 1.92920 A2 1.96100 0.00046 0.00002 0.00316 0.00318 1.96418 A3 1.93828 -0.00021 0.00001 -0.00150 -0.00149 1.93679 A4 1.87671 -0.00007 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0.33482 D131 -0.27777 -0.00052 -0.00044 -0.02636 -0.02681 -0.30457 D132 1.78901 -0.00015 -0.00061 -0.02644 -0.02707 1.76193 D133 -2.36118 -0.00022 -0.00044 -0.03020 -0.03064 -2.39182 D134 -2.41172 -0.00044 -0.00052 -0.02388 -0.02439 -2.43612 D135 -0.34495 -0.00006 -0.00069 -0.02396 -0.02466 -0.36961 D136 1.78806 -0.00014 -0.00052 -0.02772 -0.02823 1.75983 D137 1.79420 -0.00047 -0.00054 -0.02690 -0.02745 1.76675 D138 -2.42221 -0.00010 -0.00071 -0.02697 -0.02771 -2.44993 D139 -0.28921 -0.00017 -0.00054 -0.03074 -0.03128 -0.32049 D140 0.76583 -0.00029 -0.00502 -0.00489 -0.00999 0.75584 Item Value Threshold Converged? Maximum Force 0.013423 0.000450 NO RMS Force 0.001218 0.000300 NO Maximum Displacement 0.201445 0.001800 NO RMS Displacement 0.046301 0.001200 NO Predicted change in Energy=-1.001864D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.355147 -0.648835 0.498348 2 6 0 -0.102170 0.107325 1.807833 3 6 0 1.383370 0.295847 2.139861 4 6 0 1.641125 0.793638 3.595818 5 6 0 2.901901 0.145230 4.262595 6 6 0 2.517423 -0.918958 5.304619 7 6 0 3.701819 -1.721420 5.850655 8 1 0 3.355270 -2.493326 6.545316 9 1 0 4.246730 -2.223893 5.042818 10 1 0 4.418176 -1.092014 6.392465 11 1 0 1.946843 -0.460112 6.122680 12 1 0 1.817111 -1.603625 4.807201 13 1 0 3.487068 -0.350079 3.490478 14 7 0 3.807113 1.164401 4.845142 15 6 0 4.973325 1.560618 4.341982 16 6 0 5.689816 2.472431 5.302201 17 6 0 4.566507 2.928407 6.248733 18 6 0 3.532247 1.790765 6.161878 19 1 0 3.663709 1.045245 6.952860 20 1 0 2.496866 2.143498 6.192049 21 1 0 4.907758 3.093367 7.272793 22 1 0 4.128510 3.864321 5.886228 23 1 0 6.462403 1.884671 5.817194 24 1 0 6.199509 3.279781 4.770041 25 8 0 5.493541 1.252692 3.220140 26 1 0 1.740892 1.885076 3.589691 27 1 0 0.760939 0.569578 4.210854 28 1 0 1.873434 -0.675983 2.014483 29 7 0 2.057483 1.198125 1.163116 30 6 0 3.376667 1.170106 0.971145 31 6 0 3.821245 2.334942 0.122928 32 6 0 2.504327 2.967935 -0.366529 33 6 0 1.412206 2.377576 0.559085 34 1 0 1.106139 3.072020 1.352412 35 1 0 0.517076 2.085978 0.005953 36 1 0 2.523514 4.058955 -0.323542 37 1 0 2.304938 2.682497 -1.403438 38 1 0 4.406414 3.009100 0.765639 39 1 0 4.490063 2.005568 -0.677413 40 8 0 4.129832 0.307720 1.502959 41 1 0 -0.627556 1.071618 1.813606 42 1 0 -0.535244 -0.466914 2.637029 43 1 0 -1.429356 -0.767916 0.325101 44 1 0 0.063872 -0.132411 -0.372593 45 1 0 0.089439 -1.650362 0.531448 46 1 0 4.941874 0.752931 2.381914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533142 0.000000 3 C 2.570881 1.533823 0.000000 4 C 3.957291 2.589786 1.560142 0.000000 5 C 5.040681 3.879657 2.614312 1.566711 0.000000 6 C 5.605789 4.488100 3.574566 2.573108 1.538224 7 C 6.801221 5.844575 4.818150 3.956800 2.578020 8 H 7.330428 6.415686 5.574578 4.737295 3.518286 9 H 6.656598 5.900223 4.793233 4.241283 2.833735 10 H 7.597476 6.549107 5.405632 4.369088 2.892440 11 H 6.080122 4.810233 4.092899 2.837320 2.176808 12 H 4.918998 3.950595 3.303155 2.691708 2.128817 13 H 4.879008 3.990382 2.582041 2.174095 1.088079 14 N 6.285448 5.062130 3.734631 2.527802 1.482390 15 C 6.931654 5.856162 4.397359 3.499797 2.510065 16 C 8.328318 7.165992 5.769176 4.703402 3.777447 17 C 8.371754 7.033964 5.826282 4.489216 3.802858 18 C 7.289654 5.916137 4.798862 3.339951 2.590830 19 H 7.789855 6.444598 5.378337 3.927326 2.937329 20 H 6.953369 5.488383 4.590634 3.048743 2.807120 21 H 9.359239 7.992598 6.826011 5.429530 4.666504 22 H 8.336726 6.974739 5.857053 4.567511 4.239385 23 H 9.010425 7.894780 6.468672 5.419371 4.256712 24 H 8.754707 7.651818 6.246352 5.323399 4.577895 25 O 6.725408 5.883746 4.356153 3.897817 3.004959 26 H 4.513367 3.119662 2.180706 1.096005 2.197227 27 H 4.063605 2.594831 2.179762 1.096904 2.183224 28 H 2.695548 2.135249 1.095599 2.171260 2.605022 29 N 3.110299 2.503918 1.490826 2.501000 3.380592 30 C 4.178339 3.732541 2.470518 3.169029 3.479859 31 C 5.146466 4.816053 3.764195 4.380583 4.772513 32 C 4.691016 4.439005 3.831265 4.601400 5.436407 33 C 3.505195 3.001125 2.614054 3.432639 4.573680 34 H 4.087731 3.233703 2.898977 3.241929 4.501114 35 H 2.912460 2.746872 2.916950 3.977532 5.250990 36 H 5.579021 5.201188 4.639964 5.177093 6.040950 37 H 4.668042 4.768432 4.370395 5.385257 6.236828 38 H 6.010357 5.462033 4.288242 4.534866 4.763823 39 H 5.648392 5.555932 4.528987 5.276905 5.512422 40 O 4.694601 4.247699 2.819369 3.287832 3.024865 41 H 2.182675 1.098147 2.179928 2.898355 4.394635 42 H 2.153947 1.097665 2.123690 2.691626 3.851124 43 H 1.094586 2.173927 3.512317 4.750146 5.924313 44 H 1.095814 2.199841 2.870000 4.369620 5.442101 45 H 1.096271 2.180673 2.837073 4.215593 5.005553 46 H 5.794066 5.117495 3.595896 3.517125 2.840379 6 7 8 9 10 6 C 0.000000 7 C 1.531304 0.000000 8 H 2.172545 1.094755 0.000000 9 H 2.182176 1.096361 1.767709 0.000000 10 H 2.196865 1.096758 1.765448 1.769771 0.000000 11 H 1.097874 2.178264 2.509233 3.092977 2.565068 12 H 1.098468 2.157498 2.485668 2.518590 3.088746 13 H 2.134231 2.738089 3.734021 2.549122 3.136711 14 N 2.492951 3.057795 4.058783 3.422408 2.803394 15 C 3.620280 3.829439 4.889504 3.916840 3.398401 16 C 4.643878 4.673470 5.626205 4.919881 3.938402 17 C 4.460080 4.746266 5.563295 5.301196 4.025723 18 C 3.017841 3.530023 4.304856 4.228506 3.024642 19 H 2.808694 2.978379 3.575292 3.830853 2.334768 20 H 3.188510 4.062764 4.728826 4.843228 3.768307 21 H 5.068152 5.163230 5.843850 5.803706 4.304891 22 H 5.080712 5.602127 6.438321 6.147492 4.990535 23 H 4.866819 4.541567 5.417683 4.731718 3.656563 24 H 5.610075 5.693698 6.676081 5.846210 4.991793 25 O 4.233012 4.356056 5.446251 4.118657 4.088729 26 H 3.377364 4.686577 5.523798 5.027368 4.887378 27 H 2.548980 4.072639 4.643452 4.543829 4.571181 28 H 3.361361 4.376316 5.101668 4.147212 5.080897 29 N 4.673931 5.761997 6.654257 5.617392 6.177678 30 C 4.886869 5.681221 6.670276 5.371663 5.965957 31 C 6.256016 7.019629 8.048377 6.720813 7.169899 32 C 6.875320 7.878922 8.850033 7.697537 8.113569 33 C 5.882919 7.074236 7.958401 7.022244 7.423088 34 H 5.791336 7.067447 7.937123 7.178377 7.328772 35 H 6.411466 7.668077 8.472818 7.606268 8.130544 36 H 7.513711 8.539429 9.529188 8.440466 8.673349 37 H 7.616670 8.600444 9.543324 8.330513 8.915650 38 H 6.292874 6.980807 8.048991 6.760471 6.962790 39 H 6.944700 7.558270 8.584615 7.118187 7.719026 40 O 4.307809 4.816957 5.819894 4.353543 5.094082 41 H 5.102986 6.545404 7.138684 6.711696 7.148893 42 H 4.079113 5.463871 5.875131 5.634011 6.247433 43 H 6.355744 7.600650 8.034971 7.522943 8.432768 44 H 6.234525 7.381627 8.016526 7.155227 8.102272 45 H 5.404926 6.430265 6.895132 6.161531 7.307615 46 H 4.149142 4.437603 5.512660 4.052792 4.445515 11 12 13 14 15 11 H 0.000000 12 H 1.747838 0.000000 13 H 3.051702 2.468581 0.000000 14 N 2.780603 3.409328 2.056986 0.000000 15 C 4.051399 4.493390 2.566083 1.330492 0.000000 16 C 4.825230 5.644210 4.012604 2.337608 1.505583 17 C 4.284927 5.493315 4.418328 2.378752 2.381606 18 C 2.753451 4.037169 3.423687 1.483805 2.332745 19 H 2.429594 3.876892 3.737141 2.115949 2.966040 20 H 2.661977 4.052259 3.807481 2.118852 3.145687 21 H 4.766235 6.139461 5.308633 3.290261 3.308061 22 H 4.849361 6.033681 4.890013 2.911481 2.899216 23 H 5.097216 5.896357 4.388659 2.917916 2.120993 24 H 5.822509 6.561589 4.708556 3.194375 2.154595 25 O 4.892597 4.918684 2.582226 2.343601 1.274352 26 H 3.458086 3.695832 2.838114 2.522856 3.334643 27 H 2.474208 2.488763 2.965887 3.167856 4.329382 28 H 4.114519 2.943291 2.211015 3.890856 4.475373 29 N 5.230609 4.602927 3.139628 4.076722 4.328825 30 C 5.589305 4.984088 2.944519 3.897842 3.750248 31 C 6.879152 6.439820 4.319885 4.865149 4.441541 32 C 7.360172 6.938221 5.181843 5.666701 5.499688 33 C 6.268325 5.836129 4.509792 5.057436 5.259211 34 H 5.994847 5.856851 4.685180 4.809723 5.116346 35 H 6.777990 6.193161 5.186245 5.923800 6.239816 36 H 7.893560 7.673874 5.908872 6.061466 5.831841 37 H 8.163742 7.561803 5.877446 6.603477 6.433409 38 H 6.839796 6.657022 4.421994 4.517125 3.899963 39 H 7.667386 7.088860 4.891461 5.627841 5.062198 40 O 5.166898 4.463176 2.189995 3.465291 3.215787 41 H 5.248032 4.700525 4.665110 5.372626 6.164550 42 H 4.279085 3.396371 4.113517 5.137414 6.112454 43 H 6.716054 5.597068 5.862203 7.182286 7.908965 44 H 6.770638 5.662913 5.166137 6.551209 7.014007 45 H 6.010700 4.611843 4.689401 6.352319 6.977314 46 H 4.943179 4.604294 2.135886 2.743079 2.120192 16 17 18 19 20 16 C 0.000000 17 C 1.538070 0.000000 18 C 2.420499 1.539957 0.000000 19 H 2.977692 2.203892 1.094868 0.000000 20 H 3.330909 2.214206 1.094232 1.773842 0.000000 21 H 2.209165 1.091954 2.196118 2.417606 2.807607 22 H 2.171663 1.095073 2.175120 3.049744 2.391029 23 H 1.098895 2.206815 2.951853 3.134814 3.991614 24 H 1.093067 2.230850 3.356884 4.023448 4.125871 25 O 2.421005 3.583265 3.576314 4.162274 4.313449 26 H 4.344154 4.017854 3.135921 3.964020 2.722232 27 H 5.394971 4.919286 3.602491 4.021309 3.068517 28 H 5.940232 6.178442 5.102685 5.527683 5.078405 29 N 5.652408 5.928961 5.245358 6.010364 5.135850 30 C 5.079838 5.688609 5.230023 5.989900 5.383250 31 C 5.507752 6.199444 6.070303 6.952418 6.214891 32 C 6.521300 6.929346 6.712857 7.656002 6.610197 33 C 6.387808 6.528792 6.019154 6.908309 5.741216 34 H 6.080331 5.997394 5.537019 6.481821 5.120387 35 H 7.413287 7.488650 6.861037 7.697009 6.495434 36 H 6.647669 6.974722 6.944271 7.957922 6.791363 37 H 7.514460 7.983163 7.715924 8.622910 7.617006 38 H 4.745052 5.486023 5.600705 6.533762 5.817350 39 H 6.116628 6.987773 6.909374 7.734737 7.154115 40 O 4.642603 5.438847 4.925654 5.519297 5.293791 41 H 7.351310 7.077874 6.060413 6.695340 5.484679 42 H 7.382023 7.113401 5.836623 6.208400 5.352206 43 H 9.271136 9.203401 8.076653 8.553014 7.636271 44 H 8.404744 8.572297 7.643791 8.246694 7.361640 45 H 8.433370 8.584673 7.442851 7.827914 7.227136 46 H 3.470471 4.452626 4.165607 4.755282 4.735913 21 22 23 24 25 21 H 0.000000 22 H 1.767529 0.000000 23 H 2.448802 3.061182 0.000000 24 H 2.822612 2.424170 1.764079 0.000000 25 O 4.489457 3.973907 2.843023 2.647579 0.000000 26 H 5.005422 3.859043 5.220578 4.818475 3.823461 27 H 5.739432 5.000274 6.067658 6.102125 4.883204 28 H 7.145974 6.378882 6.486616 6.477352 4.275344 29 N 7.003154 5.805647 6.444774 5.873635 4.005100 30 C 6.764166 5.655272 5.789349 5.181773 3.089653 31 C 7.271608 5.970682 6.293102 5.305141 3.682467 32 C 8.009460 6.522150 7.421473 6.335295 4.974098 33 C 7.602967 6.161750 7.307199 6.439285 5.000387 34 H 7.035885 5.506174 7.073446 6.137245 5.103691 35 H 8.549847 7.126191 8.316127 7.510775 5.982522 36 H 8.020055 6.416785 7.612555 6.329663 5.408684 37 H 9.067550 7.606665 8.370100 7.323679 5.795603 38 H 6.526982 5.198948 5.568630 4.395872 3.208020 39 H 8.035144 6.831329 6.788568 5.849835 4.094473 40 O 6.454144 5.644684 5.151727 4.877554 2.387757 41 H 8.033050 6.856063 8.182743 7.760497 6.283228 42 H 7.987001 7.146152 8.038063 7.996522 6.296294 43 H 10.165576 9.125438 9.973924 9.712925 7.771139 44 H 9.608371 8.465695 9.128158 8.702630 6.656391 45 H 9.548031 8.683288 9.002791 8.922160 6.697844 46 H 5.422130 4.756314 3.923518 3.697264 1.121035 26 27 28 29 30 26 H 0.000000 27 H 1.754048 0.000000 28 H 3.009629 2.759187 0.000000 29 N 2.541731 3.371173 2.066635 0.000000 30 C 3.169184 4.206945 2.599291 1.333374 0.000000 31 C 4.068009 5.403066 4.054334 2.342051 1.507966 32 C 4.172181 5.453802 4.398339 2.381536 2.404690 33 C 3.087906 4.126552 3.413963 1.473887 2.342410 34 H 2.610970 3.814718 3.882604 2.110064 2.986292 35 H 3.792264 4.476621 3.674552 2.121359 3.153994 36 H 4.544408 5.986917 5.320584 3.257559 3.278648 37 H 5.087766 6.194243 4.811214 2.975197 3.012403 38 H 4.042735 5.577657 4.642784 2.992507 2.117666 39 H 5.077464 6.313762 4.613434 3.155465 2.157635 40 O 3.542533 4.330209 2.514093 2.280997 1.262456 41 H 3.070136 2.815451 3.057682 2.765605 4.093073 42 H 3.408843 2.287211 2.496599 3.415700 4.556101 43 H 5.267483 4.656754 3.710915 4.089698 5.222180 44 H 4.752088 4.688996 3.044359 2.846614 3.804838 45 H 4.957768 4.349377 2.516237 3.519386 4.353648 46 H 3.603715 4.567150 3.404721 3.162812 2.148064 31 32 33 34 35 31 C 0.000000 32 C 1.540949 0.000000 33 C 2.448575 1.548552 0.000000 34 H 3.070296 2.218225 1.097860 0.000000 35 H 3.315600 2.205847 1.091899 1.769810 0.000000 36 H 2.203557 1.092035 2.200243 2.406619 2.833196 37 H 2.179398 1.093806 2.177486 3.030438 2.353438 38 H 1.099996 2.213918 3.067045 3.352622 4.068935 39 H 1.093777 2.228441 3.337742 4.087598 4.032132 40 O 2.471708 3.635106 3.544107 4.099602 4.295956 41 H 4.924044 4.261185 2.727632 2.687007 2.367850 42 H 5.757612 5.482567 4.025114 4.107120 3.814078 43 H 6.102246 5.468893 4.245391 4.714786 3.469173 44 H 4.522303 3.945631 2.997677 3.785544 2.295635 45 H 5.475027 5.288357 4.239666 4.899853 3.797270 46 H 2.976841 4.289734 4.291938 4.599012 5.196253 36 37 38 39 40 36 H 0.000000 37 H 1.763119 0.000000 38 H 2.415331 3.037724 0.000000 39 H 2.865125 2.400025 1.759680 0.000000 40 O 4.470809 4.173362 2.813822 2.786839 0.000000 41 H 4.839507 4.641532 5.494809 5.767795 4.828331 42 H 6.213250 5.857542 6.324932 6.507873 4.863035 43 H 6.272528 5.370116 6.965352 6.613378 5.783504 44 H 4.860020 3.742823 5.479264 4.924940 4.499271 45 H 6.265145 5.236974 6.356234 5.847450 4.593768 46 H 4.908946 5.000555 2.826545 3.336572 1.276788 41 42 43 44 45 41 H 0.000000 42 H 1.747463 0.000000 43 H 2.498483 2.497008 0.000000 44 H 2.589831 3.086852 1.766458 0.000000 45 H 3.093087 2.494845 1.768623 1.766952 0.000000 46 H 5.607413 5.617111 6.865568 5.671511 5.722427 46 46 H 0.000000 Stoichiometry C15H27N2O2(1+) Framework group C1[X(C15H27N2O2)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.901727 2.240979 0.087845 2 6 0 -2.642705 2.048546 -0.765595 3 6 0 -1.593043 1.130444 -0.126915 4 6 0 -0.207873 1.169635 -0.843722 5 6 0 1.007109 1.096957 0.142746 6 6 0 1.695345 2.462648 0.308131 7 6 0 2.766335 2.498949 1.402002 8 1 0 3.178300 3.508197 1.502963 9 1 0 2.349588 2.212907 2.374889 10 1 0 3.604004 1.823924 1.188625 11 1 0 2.107341 2.798617 -0.652447 12 1 0 0.903584 3.182882 0.555132 13 1 0 0.641744 0.794585 1.122029 14 7 0 1.979722 0.050031 -0.251524 15 6 0 2.150413 -1.128763 0.341367 16 6 0 3.349204 -1.844192 -0.222407 17 6 0 3.587337 -1.119337 -1.557898 18 6 0 2.972725 0.274308 -1.331025 19 1 0 3.713163 1.008066 -0.996232 20 1 0 2.469192 0.674889 -2.216086 21 1 0 4.642410 -1.060956 -1.833173 22 1 0 3.058366 -1.637652 -2.364573 23 1 0 4.183562 -1.716436 0.481225 24 1 0 3.160744 -2.917458 -0.308311 25 8 0 1.453087 -1.652357 1.270645 26 1 0 -0.153605 0.346420 -1.565248 27 1 0 -0.134304 2.094992 -1.428104 28 1 0 -1.456099 1.459628 0.909049 29 7 0 -2.077663 -0.275753 -0.025345 30 6 0 -1.564624 -1.136812 0.854003 31 6 0 -2.054963 -2.537035 0.583991 32 6 0 -3.146803 -2.352980 -0.487705 33 6 0 -2.918499 -0.926702 -1.045934 34 1 0 -2.390005 -0.926159 -2.008218 35 1 0 -3.855196 -0.381438 -1.178327 36 1 0 -3.091817 -3.108154 -1.274617 37 1 0 -4.140906 -2.419279 -0.036291 38 1 0 -1.197818 -3.125090 0.224150 39 1 0 -2.400295 -3.016748 1.504301 40 8 0 -0.727895 -0.799697 1.737198 41 1 0 -2.900455 1.701598 -1.775108 42 1 0 -2.158304 3.023494 -0.905954 43 1 0 -4.603275 2.917830 -0.409972 44 1 0 -4.429596 1.299303 0.276017 45 1 0 -3.652434 2.677907 1.061886 46 1 0 0.446762 -1.279261 1.594418 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5173100 0.2761968 0.2183543 Standard basis: 6-31G(d) (6D, 7F) There are 339 symmetry adapted cartesian basis functions of A symmetry. There are 339 symmetry adapted basis functions of A symmetry. 339 basis functions, 640 primitive gaussians, 339 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1627.7962826538 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 339 RedAO= T EigKep= 2.38D-03 NBF= 339 NBsUse= 339 1.00D-06 EigRej= -1.00D+00 NBFU= 339 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134864/Gau-1891055.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999984 -0.002793 0.001823 0.004554 Ang= -0.65 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -847.643517769 A.U. after 11 cycles NFock= 11 Conv=0.78D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000279305 0.000414099 -0.000531167 2 6 -0.001961973 -0.001080074 0.000990933 3 6 0.002945512 0.000777758 0.000353999 4 6 0.001452910 -0.000402530 0.000502115 5 6 -0.002527329 0.000571261 -0.001581133 6 6 0.000104297 -0.001311150 0.000540588 7 6 0.000401648 -0.000667496 0.000384867 8 1 0.000061887 0.000388810 -0.000236516 9 1 -0.000156225 0.000148151 0.000112523 10 1 -0.000324644 -0.000277244 -0.000217696 11 1 0.000100693 0.000284115 -0.000112327 12 1 0.000519980 0.000637285 -0.000106804 13 1 0.000226104 -0.000143082 -0.000452274 14 7 -0.000047898 0.000493636 0.000323828 15 6 -0.002196799 -0.001866146 -0.001277094 16 6 0.000803989 0.000831413 0.000266665 17 6 -0.000054710 0.000815365 0.000492169 18 6 -0.000412458 0.000432439 -0.000042121 19 1 -0.000015887 0.000099235 -0.000169839 20 1 0.000537336 -0.000146824 0.000134859 21 1 -0.000118923 -0.000047991 -0.000351195 22 1 0.000087597 -0.000425874 0.000314825 23 1 -0.000282979 0.000125829 -0.000386020 24 1 -0.000312675 -0.000400608 0.000216716 25 8 0.006630536 0.000826708 0.000494181 26 1 -0.000462548 0.000238861 0.000040284 27 1 0.000665424 0.000227728 -0.000800668 28 1 0.000188600 0.000320852 -0.000195065 29 7 -0.000826612 -0.002517043 0.001557327 30 6 -0.003963586 0.002430513 -0.000737056 31 6 0.000546609 0.001541906 0.000125512 32 6 -0.000228357 -0.000263970 -0.000524122 33 6 -0.000321790 0.001393550 -0.001261550 34 1 0.000496829 0.000016069 -0.000222607 35 1 0.000071991 0.000040985 0.000562918 36 1 -0.000546377 -0.000300168 -0.000176446 37 1 0.000399447 -0.000098277 0.000524318 38 1 -0.000158525 -0.000499303 -0.000888375 39 1 -0.000158161 -0.000424290 0.000345596 40 8 -0.000886484 -0.005028832 -0.006386343 41 1 0.000542872 -0.000148065 -0.000053030 42 1 0.000102711 0.000211948 -0.000768268 43 1 0.000279605 0.000069633 0.000182808 44 1 0.000047218 0.000086257 0.000102547 45 1 0.000002910 0.000327105 0.000088793 46 1 -0.000972463 0.002297454 0.008819344 ------------------------------------------------------------------- Cartesian Forces: Max 0.008819344 RMS 0.001439841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008459753 RMS 0.000787851 Search for a local minimum. Step number 15 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 14 15 DE= -1.19D-03 DEPred=-1.00D-03 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 2.87D-01 DXNew= 3.7484D+00 8.6190D-01 Trust test= 1.18D+00 RLast= 2.87D-01 DXMaxT set to 2.23D+00 ITU= 1 1 1 1 1 1 1 1 -1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00123 0.00279 0.00297 0.00303 0.00358 Eigenvalues --- 0.00414 0.00440 0.00508 0.00711 0.00990 Eigenvalues --- 0.01026 0.01077 0.01476 0.01508 0.01684 Eigenvalues --- 0.01947 0.02955 0.03079 0.03363 0.03378 Eigenvalues --- 0.03492 0.03533 0.03616 0.03694 0.04099 Eigenvalues --- 0.04272 0.04614 0.04693 0.04725 0.04757 Eigenvalues --- 0.04904 0.04930 0.05163 0.05196 0.05313 Eigenvalues --- 0.05315 0.05460 0.05504 0.05558 0.05621 Eigenvalues --- 0.05669 0.05806 0.05890 0.05988 0.06439 Eigenvalues --- 0.06825 0.06960 0.07065 0.07379 0.07822 Eigenvalues --- 0.08376 0.08385 0.08473 0.08521 0.08533 Eigenvalues --- 0.08560 0.08582 0.08758 0.09498 0.09536 Eigenvalues --- 0.10846 0.11104 0.11829 0.12384 0.12475 Eigenvalues --- 0.13292 0.15596 0.15983 0.15994 0.16002 Eigenvalues --- 0.16008 0.16052 0.16160 0.17122 0.18007 Eigenvalues --- 0.19290 0.20752 0.21707 0.21841 0.22262 Eigenvalues --- 0.22430 0.22650 0.23583 0.23918 0.24237 Eigenvalues --- 0.26893 0.27684 0.27860 0.27881 0.27929 Eigenvalues --- 0.28019 0.28234 0.28478 0.28607 0.29008 Eigenvalues --- 0.29096 0.30182 0.30247 0.31875 0.31886 Eigenvalues --- 0.31909 0.31936 0.31958 0.31980 0.32000 Eigenvalues --- 0.32006 0.32024 0.32043 0.32061 0.32064 Eigenvalues --- 0.32086 0.32090 0.32104 0.32129 0.32139 Eigenvalues --- 0.32162 0.32199 0.32222 0.32256 0.32276 Eigenvalues --- 0.32292 0.32349 0.32600 0.35620 0.36083 Eigenvalues --- 0.36562 0.37107 0.38288 0.44613 0.46588 Eigenvalues --- 0.82052 0.94478 RFO step: Lambda=-1.89737335D-03 EMin= 1.23420098D-03 Quartic linear search produced a step of 0.44101. Iteration 1 RMS(Cart)= 0.10710544 RMS(Int)= 0.00252892 Iteration 2 RMS(Cart)= 0.00507105 RMS(Int)= 0.00043425 Iteration 3 RMS(Cart)= 0.00001179 RMS(Int)= 0.00043419 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00043419 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89722 -0.00032 0.00070 0.00078 0.00148 2.89870 R2 2.06847 -0.00031 0.00069 -0.00066 0.00003 2.06849 R3 2.07079 -0.00002 0.00024 -0.00087 -0.00063 2.07015 R4 2.07165 -0.00030 0.00057 -0.00078 -0.00021 2.07144 R5 2.89850 0.00124 0.00008 0.00437 0.00445 2.90295 R6 2.07520 -0.00039 0.00024 -0.00130 -0.00106 2.07414 R7 2.07429 -0.00073 0.00057 -0.00244 -0.00187 2.07242 R8 2.94824 -0.00084 -0.00001 -0.00384 -0.00393 2.94431 R9 2.07038 -0.00018 0.00110 0.00023 0.00133 2.07171 R10 2.81725 -0.00220 -0.00136 -0.00620 -0.00798 2.80927 R11 2.96065 -0.00130 -0.00307 -0.00786 -0.01193 2.94873 R12 2.07115 0.00020 0.00125 0.00169 0.00294 2.07409 R13 2.07285 -0.00103 -0.00021 -0.00467 -0.00488 2.06797 R14 2.90682 0.00062 -0.00122 0.00012 -0.00110 2.90572 R15 2.05617 0.00051 0.00100 0.00100 0.00200 2.05817 R16 2.80131 0.00084 0.00077 0.00302 0.00387 2.80518 R17 2.89375 0.00022 0.00172 0.00299 0.00471 2.89845 R18 2.07468 -0.00002 0.00041 -0.00017 0.00024 2.07492 R19 2.07580 -0.00068 -0.00023 -0.00314 -0.00336 2.07244 R20 2.06879 -0.00044 0.00054 -0.00133 -0.00079 2.06799 R21 2.07182 -0.00023 0.00063 -0.00029 0.00034 2.07216 R22 2.07257 -0.00048 0.00054 -0.00115 -0.00061 2.07196 R23 2.51427 0.00005 -0.00178 -0.00699 -0.00886 2.50540 R24 2.80399 0.00047 0.00192 0.00409 0.00604 2.81002 R25 2.84514 0.00071 -0.00218 -0.00128 -0.00350 2.84164 R26 2.40818 -0.00038 0.00013 0.00434 0.00432 2.41249 R27 2.90653 0.00007 -0.00054 0.00087 0.00047 2.90700 R28 2.07661 -0.00045 0.00030 -0.00169 -0.00139 2.07522 R29 2.06560 -0.00055 0.00073 -0.00154 -0.00081 2.06478 R30 2.91010 0.00006 0.00011 0.00104 0.00099 2.91108 R31 2.06349 -0.00037 0.00045 -0.00143 -0.00098 2.06251 R32 2.06939 -0.00050 0.00030 -0.00217 -0.00186 2.06752 R33 2.06900 -0.00019 -0.00065 -0.00217 -0.00282 2.06618 R34 2.06780 -0.00055 0.00005 -0.00238 -0.00234 2.06546 R35 2.11845 0.00157 -0.01086 -0.08575 -0.09650 2.02195 R36 2.51971 -0.00139 0.00540 0.00559 0.01137 2.53108 R37 2.78524 0.00130 -0.00106 0.00283 0.00154 2.78678 R38 2.84964 0.00063 0.00119 0.00400 0.00531 2.85495 R39 2.38570 0.00368 -0.01069 -0.00772 -0.01734 2.36836 R40 2.91197 -0.00004 -0.00089 -0.00039 -0.00096 2.91101 R41 2.07869 -0.00091 0.00112 -0.00249 -0.00137 2.07732 R42 2.06694 -0.00022 0.00017 -0.00099 -0.00083 2.06611 R43 2.92634 -0.00038 -0.00108 -0.00161 -0.00271 2.92362 R44 2.06365 -0.00032 0.00041 -0.00131 -0.00089 2.06275 R45 2.06699 -0.00054 0.00079 -0.00177 -0.00098 2.06601 R46 2.07466 -0.00029 0.00137 0.00049 0.00186 2.07651 R47 2.06339 -0.00036 -0.00017 -0.00272 -0.00289 2.06050 R48 2.41278 0.00846 0.03641 0.11006 0.14672 2.55950 A1 1.92920 -0.00012 -0.00002 -0.00090 -0.00094 1.92826 A2 1.96418 -0.00014 0.00140 0.00332 0.00473 1.96891 A3 1.93679 -0.00015 -0.00066 -0.00279 -0.00345 1.93334 A4 1.87626 0.00016 -0.00020 0.00124 0.00104 1.87731 A5 1.87904 0.00015 -0.00053 0.00020 -0.00033 1.87870 A6 1.87493 0.00012 -0.00006 -0.00107 -0.00112 1.87380 A7 1.98813 -0.00001 0.00076 0.00205 0.00281 1.99094 A8 1.93761 -0.00013 0.00095 -0.00105 -0.00011 1.93750 A9 1.89874 0.00010 -0.00230 -0.00178 -0.00409 1.89465 A10 1.93296 -0.00028 -0.00054 -0.00754 -0.00808 1.92488 A11 1.85761 0.00028 0.00077 0.00565 0.00643 1.86404 A12 1.84071 0.00009 0.00025 0.00321 0.00347 1.84418 A13 1.98367 -0.00042 -0.00685 -0.00620 -0.01328 1.97039 A14 1.87489 0.00063 -0.00077 0.00122 0.00039 1.87528 A15 1.95035 -0.00126 -0.00038 0.00103 0.00171 1.95205 A16 1.89222 -0.00033 0.00029 0.00273 0.00321 1.89543 A17 1.92155 0.00167 0.00944 0.00836 0.01736 1.93891 A18 1.83342 -0.00029 -0.00159 -0.00741 -0.00962 1.82379 A19 1.98021 -0.00001 0.00795 -0.00592 -0.00007 1.98014 A20 1.90452 0.00021 -0.00214 0.00038 -0.00069 1.90383 A21 1.90235 -0.00048 -0.00144 -0.00289 -0.00410 1.89825 A22 1.91906 0.00059 -0.00515 0.00358 -0.00170 1.91736 A23 1.89924 -0.00022 -0.00196 0.00363 0.00305 1.90229 A24 1.85417 -0.00011 0.00244 0.00166 0.00376 1.85793 A25 1.95356 -0.00042 -0.00094 0.00410 0.00419 1.95775 A26 1.89565 0.00014 0.00247 0.00226 0.00393 1.89958 A27 1.95423 0.00066 0.00193 0.00049 0.00230 1.95653 A28 1.87570 -0.00007 0.00143 -0.00247 -0.00107 1.87463 A29 1.94128 -0.00039 -0.00210 -0.00072 -0.00331 1.93797 A30 1.83737 0.00010 -0.00275 -0.00422 -0.00670 1.83067 A31 1.99410 0.00089 -0.00121 0.00260 0.00139 1.99549 A32 1.92360 -0.00046 0.00012 -0.00319 -0.00307 1.92052 A33 1.85856 -0.00055 0.00175 -0.00516 -0.00342 1.85514 A34 1.93402 -0.00006 0.00068 0.00336 0.00404 1.93806 A35 1.90493 -0.00015 -0.00126 -0.00010 -0.00135 1.90357 A36 1.84064 0.00026 0.00004 0.00216 0.00218 1.84282 A37 1.92935 -0.00011 0.00131 0.00115 0.00245 1.93180 A38 1.94105 -0.00009 -0.00122 -0.00193 -0.00315 1.93789 A39 1.96125 0.00003 0.00053 0.00018 0.00070 1.96196 A40 1.87730 0.00012 -0.00046 0.00042 -0.00003 1.87727 A41 1.87332 0.00002 0.00073 0.00080 0.00152 1.87484 A42 1.87799 0.00004 -0.00090 -0.00057 -0.00147 1.87652 A43 2.20356 0.00034 0.00137 -0.00011 0.00076 2.20432 A44 2.12450 -0.00008 0.00231 0.00463 0.00658 2.13107 A45 1.95224 -0.00028 -0.00198 -0.00310 -0.00525 1.94699 A46 1.93509 -0.00009 0.00272 0.00617 0.00909 1.94418 A47 2.23798 0.00087 0.00283 0.00389 0.00618 2.24416 A48 2.11007 -0.00078 -0.00557 -0.01007 -0.01533 2.09474 A49 1.79720 0.00028 -0.00126 -0.00094 -0.00240 1.79480 A50 1.88551 -0.00024 0.00093 -0.00155 -0.00061 1.88490 A51 1.93770 -0.00009 0.00143 0.00111 0.00266 1.94036 A52 1.96452 -0.00006 -0.00125 0.00034 -0.00048 1.96404 A53 2.00556 0.00004 -0.00031 -0.00009 -0.00072 2.00484 A54 1.87065 0.00004 0.00055 0.00097 0.00148 1.87213 A55 1.80985 -0.00034 0.00044 0.00041 0.00087 1.81072 A56 1.97543 0.00004 -0.00276 -0.00435 -0.00707 1.96836 A57 1.91959 0.00025 0.00106 0.00324 0.00426 1.92385 A58 1.95453 0.00014 0.00090 0.00128 0.00220 1.95673 A59 1.92206 0.00000 -0.00000 -0.00103 -0.00107 1.92098 A60 1.88214 -0.00009 0.00040 0.00051 0.00092 1.88306 A61 1.81058 0.00045 0.00008 0.00170 0.00185 1.81243 A62 1.90860 -0.00020 -0.00168 -0.00514 -0.00687 1.90173 A63 1.91328 -0.00004 -0.00085 -0.00002 -0.00087 1.91241 A64 1.96237 -0.00004 0.00114 0.00194 0.00281 1.96518 A65 1.97773 -0.00022 -0.00107 -0.00125 -0.00208 1.97565 A66 1.88935 0.00005 0.00213 0.00239 0.00452 1.89387 A67 2.17132 -0.00444 0.00488 -0.04922 -0.04548 2.12583 A68 2.12819 -0.00089 -0.00377 -0.01157 -0.01652 2.11167 A69 2.15898 0.00131 0.00248 0.00954 0.01292 2.17191 A70 1.97247 -0.00038 -0.00012 -0.00252 -0.00277 1.96970 A71 1.93525 0.00047 -0.00296 -0.00266 -0.00613 1.92912 A72 2.14593 -0.00079 0.00524 0.00362 0.00886 2.15478 A73 2.20028 0.00033 -0.00246 -0.00036 -0.00233 2.19795 A74 1.81730 -0.00023 0.00062 -0.00154 -0.00112 1.81618 A75 1.87716 0.00036 -0.00154 0.00805 0.00653 1.88369 A76 1.93826 -0.00036 0.00149 -0.00960 -0.00807 1.93019 A77 1.96976 0.00016 0.00030 0.00842 0.00884 1.97860 A78 1.99748 0.00022 -0.00136 -0.00411 -0.00556 1.99192 A79 1.86168 -0.00014 0.00048 -0.00075 -0.00026 1.86142 A80 1.82995 -0.00005 -0.00032 -0.00099 -0.00156 1.82838 A81 1.96371 0.00023 -0.00036 0.00212 0.00181 1.96552 A82 1.92805 -0.00009 -0.00074 -0.00141 -0.00208 1.92597 A83 1.94953 -0.00019 -0.00073 -0.00608 -0.00673 1.94280 A84 1.91621 0.00011 0.00152 0.00600 0.00759 1.92381 A85 1.87678 -0.00001 0.00065 0.00049 0.00111 1.87789 A86 1.81447 0.00005 -0.00094 -0.00406 -0.00573 1.80874 A87 1.90932 0.00030 0.00184 0.00741 0.00947 1.91878 A88 1.93137 -0.00040 0.00151 -0.00120 0.00052 1.93189 A89 1.96860 -0.00012 -0.00340 -0.00284 -0.00621 1.96239 A90 1.95754 0.00012 0.00088 0.00069 0.00193 1.95948 A91 1.88224 0.00003 0.00022 0.00016 0.00025 1.88250 A92 2.01665 0.00047 0.00968 0.03387 0.04413 2.06078 A93 2.95788 0.00346 -0.01047 0.03457 0.02224 2.98013 D1 3.12353 0.00028 -0.00389 0.00110 -0.00280 3.12073 D2 -0.96333 -0.00022 -0.00324 -0.00834 -0.01158 -0.97491 D3 1.05467 -0.00013 -0.00376 -0.00609 -0.00985 1.04482 D4 -1.06162 0.00030 -0.00321 0.00430 0.00109 -1.06053 D5 1.13471 -0.00020 -0.00256 -0.00514 -0.00769 1.12702 D6 -3.13047 -0.00011 -0.00308 -0.00289 -0.00597 -3.13644 D7 1.04006 0.00026 -0.00279 0.00324 0.00045 1.04050 D8 -3.04680 -0.00024 -0.00213 -0.00620 -0.00833 -3.05513 D9 -1.02880 -0.00016 -0.00265 -0.00395 -0.00660 -1.03541 D10 -2.93225 -0.00014 0.02179 -0.02095 0.00078 -2.93147 D11 -0.83906 -0.00038 0.01734 -0.02050 -0.00303 -0.84209 D12 1.16312 -0.00103 0.01478 -0.02814 -0.01344 1.14968 D13 1.15216 0.00028 0.02036 -0.01494 0.00535 1.15751 D14 -3.03784 0.00004 0.01590 -0.01449 0.00154 -3.03630 D15 -1.03566 -0.00061 0.01334 -0.02213 -0.00887 -1.04453 D16 -0.84003 0.00016 0.01991 -0.01809 0.00177 -0.83827 D17 1.25315 -0.00008 0.01546 -0.01765 -0.00204 1.25111 D18 -3.02785 -0.00073 0.01289 -0.02528 -0.01246 -3.04031 D19 2.47603 -0.00047 -0.00446 -0.02285 -0.02644 2.44959 D20 -1.66095 0.00045 -0.00715 -0.02205 -0.02920 -1.69015 D21 0.35690 0.00017 -0.00622 -0.02145 -0.02735 0.32955 D22 0.39269 -0.00077 0.00068 -0.02237 -0.02083 0.37186 D23 2.53889 0.00014 -0.00201 -0.02157 -0.02359 2.51530 D24 -1.72644 -0.00014 -0.00107 -0.02097 -0.02174 -1.74818 D25 -1.60407 -0.00112 -0.00254 -0.01950 -0.02047 -1.62454 D26 0.54213 -0.00021 -0.00523 -0.01870 -0.02323 0.51890 D27 2.55999 -0.00049 -0.00429 -0.01810 -0.02138 2.53861 D28 -2.74969 -0.00050 -0.01197 -0.07241 -0.08395 -2.83364 D29 0.63968 -0.00065 -0.00435 -0.04844 -0.05249 0.58719 D30 1.31175 -0.00028 -0.01000 -0.07152 -0.08133 1.23042 D31 -1.58207 -0.00043 -0.00238 -0.04756 -0.04986 -1.63193 D32 -0.72212 -0.00054 -0.01400 -0.07473 -0.08818 -0.81030 D33 2.66724 -0.00070 -0.00638 -0.05076 -0.05671 2.61053 D34 -1.83409 0.00067 0.00568 0.08818 0.09409 -1.73999 D35 0.23403 0.00042 0.00845 0.08904 0.09785 0.33188 D36 2.25553 0.00100 0.00770 0.08555 0.09339 2.34892 D37 2.31093 -0.00004 0.00661 0.08920 0.09630 2.40723 D38 -1.90414 -0.00028 0.00939 0.09006 0.10006 -1.80408 D39 0.11736 0.00029 0.00864 0.08657 0.09560 0.21296 D40 0.28679 -0.00010 0.00771 0.08315 0.09099 0.37778 D41 2.35491 -0.00035 0.01048 0.08401 0.09475 2.44966 D42 -1.90678 0.00023 0.00973 0.08051 0.09029 -1.81649 D43 3.00293 -0.00030 -0.01177 -0.02120 -0.03318 2.96976 D44 -1.08931 -0.00006 -0.01170 -0.01727 -0.02919 -1.11850 D45 0.89873 -0.00027 -0.01067 -0.01906 -0.02994 0.86879 D46 0.92300 -0.00017 -0.01515 -0.02479 -0.03978 0.88322 D47 3.11395 0.00006 -0.01508 -0.02086 -0.03579 3.07816 D48 -1.18120 -0.00015 -0.01406 -0.02264 -0.03654 -1.21774 D49 -1.07959 -0.00005 -0.01158 -0.01794 -0.02947 -1.10906 D50 1.11135 0.00019 -0.01151 -0.01402 -0.02548 1.08587 D51 3.09939 -0.00002 -0.01049 -0.01580 -0.02623 3.07316 D52 -1.84143 -0.00103 0.02464 0.02698 0.05326 -1.78817 D53 1.38873 -0.00078 0.00440 0.00549 0.01149 1.40022 D54 2.24147 -0.00067 0.02603 0.02173 0.04851 2.28997 D55 -0.81156 -0.00043 0.00579 0.00024 0.00673 -0.80483 D56 0.21517 -0.00046 0.02696 0.02740 0.05514 0.27031 D57 -2.83785 -0.00022 0.00672 0.00591 0.01336 -2.82449 D58 -3.09014 0.00006 -0.00957 -0.00658 -0.01615 -3.10629 D59 -1.00598 0.00008 -0.01008 -0.00655 -0.01663 -1.02262 D60 1.10061 0.00009 -0.01175 -0.00852 -0.02027 1.08034 D61 1.00760 0.00003 -0.00934 -0.00708 -0.01642 0.99118 D62 3.09175 0.00004 -0.00985 -0.00705 -0.01690 3.07485 D63 -1.08484 0.00006 -0.01151 -0.00902 -0.02053 -1.10537 D64 -1.01194 -0.00016 -0.00903 -0.01155 -0.02057 -1.03251 D65 1.07222 -0.00015 -0.00954 -0.01151 -0.02105 1.05116 D66 -3.10438 -0.00013 -0.01120 -0.01348 -0.02468 -3.12906 D67 -3.00939 -0.00000 -0.01435 -0.01996 -0.03352 -3.04291 D68 0.12261 -0.00019 -0.02012 -0.02067 -0.03954 0.08308 D69 0.05105 -0.00022 0.00445 0.00006 0.00501 0.05606 D70 -3.10013 -0.00041 -0.00132 -0.00066 -0.00100 -3.10113 D71 -2.97866 0.00000 0.01409 0.01412 0.02770 -2.95096 D72 1.20748 -0.00011 0.01353 0.01343 0.02676 1.23424 D73 -0.86131 -0.00002 0.01245 0.01361 0.02587 -0.83544 D74 0.23986 0.00019 -0.00368 -0.00462 -0.00868 0.23118 D75 -1.85719 0.00008 -0.00424 -0.00531 -0.00962 -1.86681 D76 2.35721 0.00016 -0.00532 -0.00514 -0.01052 2.34670 D77 -0.31904 0.00014 -0.00323 0.00469 0.00113 -0.31792 D78 1.76269 0.00011 -0.00487 0.00392 -0.00089 1.76180 D79 -2.47408 -0.00003 -0.00285 0.00479 0.00204 -2.47204 D80 2.83133 0.00030 0.00207 0.00527 0.00643 2.83776 D81 -1.37013 0.00027 0.00043 0.00450 0.00442 -1.36571 D82 0.67629 0.00013 0.00245 0.00536 0.00735 0.68364 D83 0.23050 0.00050 -0.00411 -0.04979 -0.05240 0.17810 D84 -2.92153 0.00030 -0.01041 -0.05048 -0.05874 -2.98027 D85 0.44112 -0.00012 0.00064 -0.00817 -0.00749 0.43362 D86 2.56295 -0.00014 0.00051 -0.00873 -0.00812 2.55483 D87 -1.61385 -0.00005 -0.00008 -0.00871 -0.00871 -1.62256 D88 -1.58489 0.00003 0.00085 -0.00596 -0.00518 -1.59008 D89 0.53694 0.00001 0.00072 -0.00652 -0.00581 0.53113 D90 2.64332 0.00009 0.00013 -0.00650 -0.00640 2.63692 D91 2.55041 -0.00001 0.00138 -0.00748 -0.00623 2.54418 D92 -1.61094 -0.00004 0.00125 -0.00804 -0.00686 -1.61780 D93 0.49544 0.00005 0.00065 -0.00802 -0.00745 0.48799 D94 -0.41729 -0.00004 0.00135 0.00735 0.00887 -0.40842 D95 1.64287 -0.00003 -0.00003 0.00320 0.00319 1.64606 D96 -2.49083 -0.00016 0.00288 0.00695 0.00983 -2.48100 D97 -2.55305 0.00004 0.00391 0.01164 0.01567 -2.53739 D98 -0.49290 0.00006 0.00253 0.00750 0.00999 -0.48291 D99 1.65659 -0.00008 0.00544 0.01124 0.01663 1.67322 D100 1.63597 0.00006 0.00281 0.01086 0.01379 1.64975 D101 -2.58706 0.00008 0.00143 0.00671 0.00811 -2.57895 D102 -0.43757 -0.00005 0.00434 0.01046 0.01475 -0.42283 D103 0.59385 0.00017 0.02338 0.08845 0.11181 0.70566 D104 -2.96664 -0.00047 -0.00260 -0.00879 -0.01182 -2.97847 D105 0.11523 -0.00043 -0.00610 0.00157 -0.00473 0.11050 D106 -0.04858 -0.00010 -0.00908 -0.02863 -0.03754 -0.08612 D107 3.03329 -0.00006 -0.01259 -0.01827 -0.03045 3.00284 D108 3.14139 0.00038 0.00569 0.01701 0.02224 -3.11955 D109 1.03455 0.00033 0.00927 0.01891 0.02803 1.06258 D110 -1.03685 0.00035 0.00695 0.01483 0.02146 -1.01539 D111 0.22789 0.00033 0.01318 0.04042 0.05346 0.28135 D112 -1.87895 0.00028 0.01676 0.04232 0.05925 -1.81970 D113 2.33284 0.00030 0.01444 0.03825 0.05267 2.38551 D114 -0.15368 -0.00013 0.00083 0.00388 0.00465 -0.14902 D115 1.94041 0.00011 0.00076 0.01659 0.01739 1.95780 D116 -2.31181 -0.00004 0.00125 0.01519 0.01648 -2.29533 D117 3.04991 -0.00012 0.00419 -0.00704 -0.00312 3.04679 D118 -1.13919 0.00012 0.00412 0.00566 0.00962 -1.12956 D119 0.89178 -0.00004 0.00461 0.00426 0.00871 0.90049 D120 -1.96136 0.00132 0.01026 -0.00226 0.00787 -1.95348 D121 1.11120 0.00136 0.00625 0.00967 0.01604 1.12723 D122 0.27894 0.00031 0.00724 0.02069 0.02795 0.30689 D123 2.40121 0.00017 0.00593 0.01382 0.01975 2.42096 D124 -1.78438 0.00025 0.00600 0.01488 0.02093 -1.76345 D125 -1.75145 -0.00006 0.00856 0.00790 0.01645 -1.73500 D126 0.37082 -0.00020 0.00725 0.00103 0.00824 0.37907 D127 2.46842 -0.00012 0.00732 0.00209 0.00942 2.47784 D128 2.39814 -0.00017 0.00874 0.00538 0.01410 2.41224 D129 -1.76277 -0.00031 0.00743 -0.00149 0.00589 -1.75688 D130 0.33482 -0.00023 0.00750 -0.00043 0.00707 0.34189 D131 -0.30457 -0.00039 -0.01182 -0.03549 -0.04725 -0.35183 D132 1.76193 -0.00006 -0.01194 -0.03054 -0.04256 1.71937 D133 -2.39182 -0.00001 -0.01351 -0.03193 -0.04539 -2.43721 D134 -2.43612 -0.00053 -0.01076 -0.03400 -0.04470 -2.48082 D135 -0.36961 -0.00020 -0.01088 -0.02905 -0.04001 -0.40962 D136 1.75983 -0.00015 -0.01245 -0.03044 -0.04284 1.71699 D137 1.76675 -0.00047 -0.01210 -0.03470 -0.04677 1.71998 D138 -2.44993 -0.00013 -0.01222 -0.02975 -0.04208 -2.49201 D139 -0.32049 -0.00009 -0.01380 -0.03114 -0.04491 -0.36540 D140 0.75584 -0.00025 -0.00441 0.00130 -0.00332 0.75252 Item Value Threshold Converged? Maximum Force 0.008460 0.000450 NO RMS Force 0.000788 0.000300 NO Maximum Displacement 0.528064 0.001800 NO RMS Displacement 0.109035 0.001200 NO Predicted change in Energy=-1.158689D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.420651 -0.613416 0.592304 2 6 0 -0.103717 0.167462 1.873986 3 6 0 1.398056 0.337694 2.148818 4 6 0 1.695736 0.862327 3.585376 5 6 0 2.936703 0.187472 4.248261 6 6 0 2.536407 -0.928218 5.227720 7 6 0 3.708918 -1.781972 5.726564 8 1 0 3.353673 -2.577022 6.389335 9 1 0 4.232867 -2.258555 4.889460 10 1 0 4.446302 -1.193710 6.285472 11 1 0 1.970672 -0.505607 6.068522 12 1 0 1.828870 -1.570642 4.689752 13 1 0 3.548033 -0.266448 3.469511 14 7 0 3.827373 1.177744 4.903718 15 6 0 4.974142 1.639740 4.424937 16 6 0 5.668212 2.525077 5.422764 17 6 0 4.536534 2.894617 6.397020 18 6 0 3.534507 1.733659 6.251442 19 1 0 3.686912 0.950872 6.999431 20 1 0 2.491416 2.057195 6.295326 21 1 0 4.884797 3.010288 7.424912 22 1 0 4.067821 3.835335 6.093070 23 1 0 6.461974 1.937625 5.903180 24 1 0 6.146630 3.375165 4.930503 25 8 0 5.513662 1.410028 3.290941 26 1 0 1.838512 1.949910 3.547754 27 1 0 0.816926 0.686665 4.213369 28 1 0 1.867224 -0.646195 2.031662 29 7 0 2.055424 1.188072 1.121824 30 6 0 3.385925 1.179393 0.968015 31 6 0 3.818233 2.283262 0.031518 32 6 0 2.495361 2.833163 -0.534670 33 6 0 1.407460 2.324146 0.440490 34 1 0 1.114997 3.085420 1.176958 35 1 0 0.506173 1.998284 -0.079517 36 1 0 2.488651 3.922565 -0.602981 37 1 0 2.317998 2.437980 -1.538487 38 1 0 4.382405 3.022615 0.617571 39 1 0 4.503172 1.896889 -0.728065 40 8 0 4.146877 0.391968 1.577624 41 1 0 -0.603633 1.144589 1.873253 42 1 0 -0.522345 -0.378674 2.727912 43 1 0 -1.502811 -0.717939 0.465204 44 1 0 -0.027307 -0.129254 -0.308218 45 1 0 0.007693 -1.621504 0.635307 46 1 0 4.986244 0.908051 2.506926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533925 0.000000 3 C 2.575858 1.536175 0.000000 4 C 3.951632 2.578707 1.558061 0.000000 5 C 5.027849 3.857685 2.607233 1.560399 0.000000 6 C 5.507301 4.406620 3.518240 2.571006 1.537641 7 C 6.691748 5.760108 4.757451 3.953468 2.580776 8 H 7.190746 6.314595 5.504725 4.737094 3.521433 9 H 6.544254 5.812453 4.720994 4.228188 2.841518 10 H 7.512399 6.482027 5.361801 4.368457 2.887349 11 H 5.976538 4.727605 4.050078 2.848306 2.174149 12 H 4.771342 3.832028 3.206820 2.675203 2.124423 13 H 4.914180 4.008648 2.594537 2.172225 1.089138 14 N 6.312073 5.064921 3.767857 2.526141 1.484438 15 C 6.990678 5.870231 4.434460 3.472344 2.508277 16 C 8.381989 7.174074 5.808408 4.682018 3.782195 17 C 8.400875 7.030444 5.868144 4.483935 3.808577 18 C 7.292316 5.903539 4.831632 3.353834 2.600153 19 H 7.769836 6.422833 5.398453 3.953276 2.952038 20 H 6.938066 5.463887 4.620135 3.066699 2.807956 21 H 9.378888 7.986220 6.865660 5.433772 4.674876 22 H 8.378317 6.975363 5.909167 4.555665 4.241421 23 H 9.060008 7.904188 6.503713 5.407911 4.269582 24 H 8.823714 7.661494 6.285933 5.285279 4.574983 25 O 6.825910 5.925089 4.403698 3.868233 3.008625 26 H 4.517648 3.122639 2.179510 1.097559 2.191557 27 H 4.041525 2.567074 2.172986 1.094322 2.178042 28 H 2.703183 2.138109 1.096304 2.172343 2.598480 29 N 3.107523 2.503853 1.486603 2.510891 3.398891 30 C 4.224375 3.744648 2.460564 3.131749 3.456259 31 C 5.164627 4.822136 3.758384 4.376524 4.790654 32 C 4.653183 4.434275 3.825252 4.636634 5.483694 33 C 3.463280 2.998308 2.620012 3.479990 4.626347 34 H 4.047397 3.238146 2.928247 3.328645 4.598872 35 H 2.851548 2.745915 2.918645 4.017076 5.283577 36 H 5.519771 5.191968 4.648988 5.247486 6.138911 37 H 4.620767 4.760769 4.342085 5.396653 6.239714 38 H 6.024177 5.464043 4.296493 4.548945 4.828044 39 H 5.682345 5.566418 4.511018 5.249551 5.489969 40 O 4.779536 4.266823 2.808064 3.203185 2.939157 41 H 2.182864 1.097585 2.175724 2.880649 4.369292 42 H 2.150875 1.096678 2.129900 2.682390 3.820601 43 H 1.094600 2.173951 3.516241 4.739559 5.902590 44 H 1.095478 2.203609 2.878667 4.371749 5.444922 45 H 1.096160 2.178792 2.839416 4.209729 4.990484 46 H 5.934236 5.182354 3.650841 3.463031 2.784260 6 7 8 9 10 6 C 0.000000 7 C 1.533794 0.000000 8 H 2.176196 1.094334 0.000000 9 H 2.182245 1.096539 1.767492 0.000000 10 H 2.199324 1.096433 1.765836 1.768700 0.000000 11 H 1.098000 2.183470 2.511249 3.095245 2.578623 12 H 1.096689 2.157364 2.495277 2.508448 3.088584 13 H 2.133688 2.723415 3.728525 2.540422 3.097796 14 N 2.491315 3.074252 4.065675 3.460170 2.813558 15 C 3.630623 3.873389 4.926039 3.995244 3.430546 16 C 4.665993 4.741498 5.685311 5.022724 4.008329 17 C 4.470105 4.796347 5.598040 5.377744 4.090844 18 C 3.021556 3.558873 4.316675 4.275567 3.066271 19 H 2.827296 3.014816 3.595734 3.879493 2.384459 20 H 3.170883 4.067555 4.714689 4.861564 3.793423 21 H 5.084724 5.218509 5.885133 5.883386 4.377693 22 H 5.077942 5.640680 6.458800 6.213808 5.046935 23 H 4.907075 4.630973 5.502719 4.858443 3.743573 24 H 5.625047 5.759533 6.734785 5.950039 5.059810 25 O 4.252359 4.402071 5.492009 4.201690 4.109249 26 H 3.404844 4.708777 5.555484 5.024369 4.917115 27 H 2.567756 4.092377 4.671356 4.560710 4.582771 28 H 3.277519 4.281837 4.992688 4.045118 5.004630 29 N 4.644180 5.723534 6.603639 5.551178 6.168666 30 C 4.827918 5.614072 6.595636 5.283420 5.918731 31 C 6.241571 6.997974 8.016235 6.663305 7.183019 32 C 6.881484 7.872436 8.828853 7.639745 8.156974 33 C 5.896606 7.078100 7.949714 6.984083 7.468179 34 H 5.876935 7.149745 8.015223 7.215390 7.450199 35 H 6.391637 7.632725 8.419485 7.529918 8.137968 36 H 7.584817 8.607784 9.585686 8.450766 8.801105 37 H 7.560459 8.516080 9.437861 8.187958 8.884435 38 H 6.345886 7.045528 8.107249 6.794273 7.064459 39 H 6.879010 7.471754 8.484964 6.992665 7.664512 40 O 4.202345 4.704416 5.709346 4.242749 4.976732 41 H 5.040717 6.481579 7.064393 6.638571 7.101913 42 H 3.988358 5.372593 5.767345 5.551422 6.165061 43 H 6.248284 7.481724 7.882699 7.405778 8.336296 44 H 6.152851 7.287623 7.891756 7.049742 8.038843 45 H 5.288223 6.296485 6.724391 6.029573 7.197821 46 H 4.095889 4.385642 5.466637 4.033787 4.357333 11 12 13 14 15 11 H 0.000000 12 H 1.747974 0.000000 13 H 3.049611 2.478998 0.000000 14 N 2.763654 3.404912 2.054427 0.000000 15 C 4.040386 4.502157 2.565186 1.325801 0.000000 16 C 4.824298 5.661516 4.012850 2.339530 1.503733 17 C 4.272363 5.494064 4.420381 2.383382 2.378093 18 C 2.737399 4.033172 3.426332 1.487001 2.327550 19 H 2.435858 3.891654 3.736508 2.112632 2.959648 20 H 2.624989 4.022193 3.808016 2.120092 3.136327 21 H 4.763763 6.148553 5.307460 3.291319 3.299429 22 H 4.821039 6.017208 4.896719 2.921500 2.902537 23 H 5.115517 5.936834 4.389958 2.918469 2.118391 24 H 5.813270 6.569781 4.706224 3.195047 2.154536 25 O 4.892586 4.941534 2.589624 2.344905 1.276636 26 H 3.521549 3.701153 2.800148 2.527934 3.270754 27 H 2.488822 2.519207 2.986754 3.127385 4.270311 28 H 4.040632 2.814519 2.244268 3.926531 4.539406 29 N 5.229298 4.515743 3.139291 4.176438 4.430968 30 C 5.554939 4.882463 2.893825 3.960384 3.832058 31 C 6.901935 6.364691 4.288803 4.996058 4.588288 32 C 7.417873 6.865297 5.171961 5.838728 5.671536 33 C 6.324513 5.779549 4.524180 5.204866 5.391239 34 H 6.128218 5.876074 4.733971 4.988483 5.247129 35 H 6.797986 6.101859 5.193990 6.044526 6.354637 36 H 8.024087 7.656609 5.937619 6.296822 6.055487 37 H 8.164063 7.422887 5.822968 6.735608 6.576832 38 H 6.926592 6.648399 4.432570 4.699220 4.093719 39 H 7.640625 6.966233 4.817880 5.717592 5.180866 40 O 5.070471 4.348601 2.090780 3.432554 3.216908 41 H 5.191385 4.606757 4.666412 5.368299 6.153685 42 H 4.170243 3.286003 4.138906 5.106527 6.096331 43 H 6.596009 5.447385 5.894127 7.190611 7.949154 44 H 6.693009 5.522924 5.203184 6.612948 7.109612 45 H 5.883735 4.444975 4.733171 6.375350 7.047172 46 H 4.876174 4.569208 2.091523 2.675879 2.052872 16 17 18 19 20 16 C 0.000000 17 C 1.538320 0.000000 18 C 2.421930 1.540479 0.000000 19 H 2.981534 2.205199 1.093376 0.000000 20 H 3.327508 2.212267 1.092996 1.774521 0.000000 21 H 2.204033 1.091435 2.197748 2.420156 2.812939 22 H 2.174244 1.094087 2.174062 3.047410 2.384899 23 H 1.098161 2.206135 2.955157 3.142677 3.991667 24 H 1.092637 2.230248 3.355981 4.025900 4.118298 25 O 2.410786 3.578619 3.575802 4.159416 4.310351 26 H 4.302683 4.036101 3.198920 4.040883 2.826119 27 H 5.327041 4.845499 3.554600 4.008586 3.002801 28 H 6.000337 6.222452 5.123483 5.526357 5.086921 29 N 5.773899 6.074199 5.366407 6.104447 5.264084 30 C 5.183097 5.808613 5.314498 6.043244 5.472744 31 C 5.704949 6.435008 6.250602 7.095374 6.406781 32 C 6.756695 7.226236 6.952701 7.856558 6.873936 33 C 6.558769 6.752540 6.216122 7.078241 5.960313 34 H 6.250810 6.244387 5.782013 6.713586 5.399025 35 H 7.563019 7.680673 7.022953 7.831071 6.677071 36 H 6.955012 7.365495 7.271055 8.250058 7.146066 37 H 7.725965 8.252435 7.915741 8.773908 7.844979 38 H 4.999073 5.782920 5.841305 6.745663 6.061747 39 H 6.291633 7.194679 7.048296 7.827862 7.307591 40 O 4.652926 5.444415 4.900990 5.469911 5.269748 41 H 7.337630 7.067417 6.053077 6.687601 5.474204 42 H 7.349625 7.054718 5.773670 6.142590 5.267130 43 H 9.301512 9.203841 8.053909 8.509658 7.592466 44 H 8.504620 8.656365 7.693250 8.268242 7.398062 45 H 8.494431 8.608315 7.432127 7.788186 7.192880 46 H 3.403229 4.391072 4.100070 4.676826 4.679388 21 22 23 24 25 21 H 0.000000 22 H 1.766905 0.000000 23 H 2.440033 3.060936 0.000000 24 H 2.819119 2.425853 1.764104 0.000000 25 O 4.477278 3.978002 2.828683 2.636394 0.000000 26 H 5.043472 3.873407 5.188891 4.743757 3.723460 27 H 5.679860 4.900583 6.023863 6.012325 4.840812 28 H 7.180721 6.435975 6.540375 6.548887 4.371538 29 N 7.145260 5.980889 6.545294 6.002281 4.088245 30 C 6.876795 5.812504 5.864542 5.305113 3.158551 31 C 7.505225 6.262080 6.448663 5.532969 3.776355 32 C 8.312384 6.885051 7.614586 6.594972 5.076491 33 C 7.832293 6.427510 7.452416 6.612458 5.081494 34 H 7.297532 5.783572 7.228055 6.284138 5.159857 35 H 8.747168 7.359410 8.442032 7.668824 6.064733 36 H 8.427386 6.880297 7.877653 6.655818 5.534091 37 H 9.341226 7.953310 8.532368 7.575261 5.881525 38 H 6.825865 5.544418 5.782687 4.673132 3.320706 39 H 8.237495 7.104575 6.914621 6.075002 4.172594 40 O 6.449100 5.679109 5.143847 4.913275 2.416610 41 H 8.026495 6.846127 8.172639 7.738753 6.285030 42 H 7.923639 7.081792 8.014255 7.963538 6.320589 43 H 10.155725 9.134392 10.003070 9.757374 7.857731 44 H 9.684358 8.571145 9.217604 8.822848 6.784222 45 H 9.557111 8.720603 9.059560 9.005662 6.823363 46 H 5.349418 4.719420 3.843481 3.647859 1.069968 26 27 28 29 30 26 H 0.000000 27 H 1.755696 0.000000 28 H 3.006513 2.763963 0.000000 29 N 2.551976 3.367927 2.056151 0.000000 30 C 3.105356 4.168317 2.602031 1.339390 0.000000 31 C 4.048992 5.389328 4.048300 2.344293 1.510776 32 C 4.228212 5.474347 4.368815 2.375678 2.405436 33 C 3.159264 4.155080 3.400902 1.474699 2.345861 34 H 2.726450 3.881065 3.901450 2.118341 2.972156 35 H 3.864526 4.499531 3.647301 2.121283 3.171888 36 H 4.641406 6.038455 5.310469 3.261915 3.286049 37 H 5.132052 6.197110 4.739334 2.951012 3.001176 38 H 4.025923 5.576654 4.667543 3.005772 2.124442 39 H 5.038437 6.282581 4.586021 3.148966 2.154003 40 O 3.411325 4.257061 2.545731 2.283793 1.253280 41 H 3.068643 2.775577 3.055673 2.763534 4.091117 42 H 3.415858 2.266093 2.503273 3.417470 4.560634 43 H 5.271050 4.626320 3.716998 4.089629 5.268057 44 H 4.761588 4.671531 3.054753 2.849234 3.871883 45 H 4.958754 4.334170 2.521684 3.510501 4.400928 46 H 3.475199 4.510452 3.517078 3.253710 2.236716 31 32 33 34 35 31 C 0.000000 32 C 1.540439 0.000000 33 C 2.445559 1.547115 0.000000 34 H 3.043514 2.213303 1.098844 0.000000 35 H 3.326152 2.204781 1.090372 1.769536 0.000000 36 H 2.204017 1.091562 2.193798 2.399150 2.811955 37 H 2.177053 1.093286 2.181372 3.039742 2.367411 38 H 1.099269 2.219119 3.060967 3.315542 4.069443 39 H 1.093340 2.223807 3.336391 4.064659 4.050543 40 O 2.464842 3.626117 3.539886 4.075232 4.310579 41 H 4.923563 4.272370 2.736541 2.684276 2.402868 42 H 5.761689 5.483328 4.032577 4.133556 3.819611 43 H 6.124443 5.440170 4.210055 4.671729 3.422076 44 H 4.552344 3.897570 2.939097 3.720851 2.205294 45 H 5.489260 5.234634 4.191116 4.865659 3.723214 46 H 3.063185 4.377426 4.368430 4.636411 5.286713 36 37 38 39 40 36 H 0.000000 37 H 1.763033 0.000000 38 H 2.426100 3.041737 0.000000 39 H 2.859599 2.392603 1.758574 0.000000 40 O 4.468766 4.152242 2.810246 2.776317 0.000000 41 H 4.838502 4.674265 5.473965 5.780335 4.818836 42 H 6.217845 5.848353 6.330788 6.509822 4.870183 43 H 6.213458 5.345388 6.975008 6.658307 5.864158 44 H 4.778511 3.688455 5.498811 4.980639 4.609977 45 H 6.198807 5.151921 6.380146 5.869174 4.698391 46 H 4.999679 5.081888 2.899252 3.417064 1.354430 41 42 43 44 45 41 H 0.000000 42 H 1.748536 0.000000 43 H 2.502026 2.489229 0.000000 44 H 2.591070 3.086317 1.766874 0.000000 45 H 3.091520 2.490896 1.768329 1.765863 0.000000 46 H 5.630650 5.661188 6.994305 5.842665 5.889616 46 46 H 0.000000 Stoichiometry C15H27N2O2(1+) Framework group C1[X(C15H27N2O2)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.856478 2.308587 -0.002771 2 6 0 -2.581532 2.057676 -0.817928 3 6 0 -1.581401 1.108560 -0.140617 4 6 0 -0.185853 1.103625 -0.833420 5 6 0 1.006229 1.042510 0.171593 6 6 0 1.633933 2.425440 0.412074 7 6 0 2.647733 2.467962 1.562259 8 1 0 3.029226 3.483821 1.703901 9 1 0 2.185909 2.153462 2.505766 10 1 0 3.510423 1.815308 1.383441 11 1 0 2.077106 2.804380 -0.518306 12 1 0 0.803758 3.104515 0.640969 13 1 0 0.639268 0.679970 1.130824 14 7 0 2.034752 0.054972 -0.241281 15 6 0 2.208945 -1.156479 0.268417 16 6 0 3.431647 -1.820781 -0.301598 17 6 0 3.702360 -1.002615 -1.575861 18 6 0 3.054800 0.363139 -1.278444 19 1 0 3.767194 1.086327 -0.872284 20 1 0 2.567911 0.807718 -2.150182 21 1 0 4.766286 -0.912323 -1.802000 22 1 0 3.214326 -1.470003 -2.436325 23 1 0 4.240859 -1.731816 0.435436 24 1 0 3.260228 -2.886998 -0.467879 25 8 0 1.502127 -1.761647 1.142476 26 1 0 -0.132602 0.254679 -1.527027 27 1 0 -0.092115 2.007876 -1.442586 28 1 0 -1.456639 1.446881 0.894688 29 7 0 -2.123034 -0.270486 -0.018728 30 6 0 -1.581371 -1.151414 0.832466 31 6 0 -2.155964 -2.530026 0.605052 32 6 0 -3.307740 -2.295815 -0.390693 33 6 0 -3.024816 -0.902097 -0.999847 34 1 0 -2.528924 -0.964919 -1.978418 35 1 0 -3.933833 -0.312631 -1.122844 36 1 0 -3.356684 -3.064407 -1.164241 37 1 0 -4.267717 -2.291856 0.132473 38 1 0 -1.355817 -3.168156 0.203871 39 1 0 -2.468269 -2.977543 1.552462 40 8 0 -0.679877 -0.856277 1.651559 41 1 0 -2.823575 1.698811 -1.826553 42 1 0 -2.064348 3.014229 -0.960166 43 1 0 -4.515791 3.006748 -0.528154 44 1 0 -4.427399 1.392761 0.185343 45 1 0 -3.614654 2.749179 0.971378 46 1 0 0.552880 -1.383663 1.460105 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5220089 0.2703355 0.2146306 Standard basis: 6-31G(d) (6D, 7F) There are 339 symmetry adapted cartesian basis functions of A symmetry. There are 339 symmetry adapted basis functions of A symmetry. 339 basis functions, 640 primitive gaussians, 339 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1624.3854799290 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 339 RedAO= T EigKep= 2.37D-03 NBF= 339 NBsUse= 339 1.00D-06 EigRej= -1.00D+00 NBFU= 339 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134864/Gau-1891055.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999951 -0.009427 0.002774 0.000942 Ang= -1.13 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -847.644821792 A.U. after 12 cycles NFock= 12 Conv=0.71D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000163322 -0.000033158 0.000036996 2 6 -0.000633065 -0.000698507 -0.001072392 3 6 0.000657272 -0.001901408 -0.000958682 4 6 0.002897912 0.002487643 -0.000367398 5 6 0.000821654 -0.002570889 0.000109532 6 6 0.000847803 -0.000867450 0.001099732 7 6 -0.000266498 0.000236967 -0.000569189 8 1 -0.000154876 0.000348562 -0.000067117 9 1 -0.000209504 0.000193784 0.000239621 10 1 -0.000315350 0.000031630 0.000099581 11 1 0.000069542 -0.000309775 0.000078426 12 1 -0.000320845 -0.000219126 -0.000223785 13 1 -0.001893251 0.000119703 0.000326950 14 7 -0.000662488 0.002817269 0.000189790 15 6 -0.002049990 -0.000256473 0.003407326 16 6 -0.000553978 0.000747445 0.000657893 17 6 0.000388904 -0.000103945 0.000683948 18 6 0.000243053 0.000313365 -0.000855895 19 1 -0.000135894 -0.000317436 0.000652196 20 1 -0.000106206 -0.000295249 0.000147617 21 1 -0.000581427 -0.000004833 0.000162332 22 1 0.000156226 0.000057637 -0.000056110 23 1 0.000170787 0.000022897 -0.000189680 24 1 -0.000163989 -0.000338702 -0.000148499 25 8 0.007483160 0.000647244 -0.001862274 26 1 -0.000823571 -0.000545276 -0.000067202 27 1 -0.000362987 0.000407913 0.000785340 28 1 -0.000234517 -0.000237717 0.000986429 29 7 0.000736958 -0.000492095 0.003522339 30 6 -0.005962776 0.006314034 -0.004184971 31 6 -0.000062722 0.000088272 -0.000724017 32 6 0.000351122 0.001161409 0.000634851 33 6 0.000492779 0.000597762 -0.001355983 34 1 0.000737883 -0.000705533 -0.000007651 35 1 -0.000538850 0.000125109 0.000049487 36 1 -0.000222732 0.000137376 -0.000590903 37 1 -0.000249770 -0.000471854 0.000399223 38 1 -0.000679870 -0.000076235 -0.000516992 39 1 0.000359316 -0.000220074 0.000128258 40 8 0.001461733 -0.007610194 -0.006118504 41 1 -0.000088962 0.000094142 -0.000023216 42 1 0.000240682 0.000181601 -0.000116550 43 1 0.000259168 0.000100398 0.000079898 44 1 -0.000005106 0.000068635 0.000236291 45 1 -0.000036845 0.000117668 -0.000038993 46 1 -0.000896563 0.000857461 0.005401945 ------------------------------------------------------------------- Cartesian Forces: Max 0.007610194 RMS 0.001638462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008537858 RMS 0.000988680 Search for a local minimum. Step number 16 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 DE= -1.30D-03 DEPred=-1.16D-03 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 4.87D-01 DXNew= 3.7484D+00 1.4611D+00 Trust test= 1.13D+00 RLast= 4.87D-01 DXMaxT set to 2.23D+00 ITU= 1 1 1 1 1 1 1 1 1 -1 1 1 0 0 1 0 Eigenvalues --- 0.00171 0.00230 0.00287 0.00300 0.00337 Eigenvalues --- 0.00413 0.00439 0.00510 0.00860 0.00959 Eigenvalues --- 0.01049 0.01132 0.01360 0.01504 0.01681 Eigenvalues --- 0.01959 0.02977 0.03057 0.03366 0.03403 Eigenvalues --- 0.03465 0.03534 0.03611 0.03634 0.03718 Eigenvalues --- 0.04167 0.04523 0.04710 0.04738 0.04762 Eigenvalues --- 0.04917 0.04934 0.05160 0.05193 0.05289 Eigenvalues --- 0.05313 0.05449 0.05503 0.05556 0.05615 Eigenvalues --- 0.05670 0.05837 0.05922 0.06134 0.06299 Eigenvalues --- 0.06838 0.06981 0.07165 0.07316 0.07990 Eigenvalues --- 0.08327 0.08389 0.08458 0.08505 0.08538 Eigenvalues --- 0.08579 0.08595 0.08713 0.09417 0.09480 Eigenvalues --- 0.10853 0.11090 0.11779 0.12188 0.12491 Eigenvalues --- 0.12844 0.14985 0.15985 0.15997 0.16004 Eigenvalues --- 0.16009 0.16054 0.16122 0.17090 0.17617 Eigenvalues --- 0.19403 0.20669 0.21730 0.21841 0.22141 Eigenvalues --- 0.22400 0.22640 0.23542 0.23789 0.24458 Eigenvalues --- 0.26615 0.27683 0.27836 0.27880 0.27946 Eigenvalues --- 0.27999 0.28209 0.28392 0.28769 0.29037 Eigenvalues --- 0.29425 0.30134 0.30311 0.31874 0.31886 Eigenvalues --- 0.31908 0.31939 0.31979 0.31991 0.32001 Eigenvalues --- 0.32007 0.32033 0.32043 0.32059 0.32067 Eigenvalues --- 0.32085 0.32102 0.32120 0.32136 0.32160 Eigenvalues --- 0.32184 0.32219 0.32240 0.32259 0.32290 Eigenvalues --- 0.32334 0.32504 0.33061 0.35596 0.36100 Eigenvalues --- 0.36374 0.37648 0.38076 0.44777 0.46030 Eigenvalues --- 0.83116 0.95425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 RFO step: Lambda=-1.98453981D-03. DidBck=F Rises=F RFO-DIIS coefs: 1.74007 -0.74007 Iteration 1 RMS(Cart)= 0.08287411 RMS(Int)= 0.00186441 Iteration 2 RMS(Cart)= 0.00308076 RMS(Int)= 0.00048904 Iteration 3 RMS(Cart)= 0.00000543 RMS(Int)= 0.00048902 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00048902 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89870 -0.00040 0.00109 -0.00101 0.00009 2.89879 R2 2.06849 -0.00027 0.00002 -0.00038 -0.00036 2.06814 R3 2.07015 -0.00017 -0.00047 -0.00021 -0.00068 2.06947 R4 2.07144 -0.00012 -0.00015 -0.00014 -0.00029 2.07115 R5 2.90295 0.00060 0.00329 0.00344 0.00673 2.90968 R6 2.07414 0.00012 -0.00078 0.00053 -0.00026 2.07388 R7 2.07242 -0.00027 -0.00138 -0.00105 -0.00243 2.06999 R8 2.94431 0.00171 -0.00291 0.00029 -0.00294 2.94137 R9 2.07171 0.00001 0.00099 0.00003 0.00101 2.07273 R10 2.80927 0.00085 -0.00591 -0.00311 -0.00937 2.79991 R11 2.94873 -0.00007 -0.00883 -0.00552 -0.01521 2.93351 R12 2.07409 -0.00064 0.00217 -0.00132 0.00086 2.07494 R13 2.06797 0.00068 -0.00361 0.00125 -0.00236 2.06561 R14 2.90572 0.00094 -0.00082 0.00340 0.00258 2.90830 R15 2.05817 -0.00135 0.00148 -0.00319 -0.00171 2.05646 R16 2.80518 0.00123 0.00286 0.00293 0.00558 2.81076 R17 2.89845 -0.00127 0.00348 -0.00226 0.00122 2.89967 R18 2.07492 -0.00009 0.00018 -0.00010 0.00008 2.07500 R19 2.07244 0.00045 -0.00249 0.00067 -0.00182 2.07062 R20 2.06799 -0.00024 -0.00059 -0.00052 -0.00111 2.06688 R21 2.07216 -0.00037 0.00025 -0.00058 -0.00033 2.07182 R22 2.07196 -0.00014 -0.00045 -0.00032 -0.00077 2.07119 R23 2.50540 0.00086 -0.00656 -0.00091 -0.00763 2.49777 R24 2.81002 -0.00002 0.00447 0.00166 0.00610 2.81612 R25 2.84164 0.00079 -0.00259 0.00275 0.00017 2.84181 R26 2.41249 0.00580 0.00319 0.00687 0.01010 2.42259 R27 2.90700 0.00032 0.00035 0.00020 0.00075 2.90775 R28 2.07522 0.00003 -0.00103 0.00015 -0.00088 2.07434 R29 2.06478 -0.00027 -0.00060 -0.00050 -0.00110 2.06368 R30 2.91108 -0.00035 0.00073 -0.00115 -0.00060 2.91048 R31 2.06251 -0.00003 -0.00073 -0.00016 -0.00089 2.06163 R32 2.06752 -0.00000 -0.00138 -0.00001 -0.00139 2.06613 R33 2.06618 0.00065 -0.00209 0.00110 -0.00099 2.06519 R34 2.06546 0.00002 -0.00173 -0.00029 -0.00202 2.06344 R35 2.02195 0.00481 -0.07142 0.01390 -0.05715 1.96480 R36 2.53108 -0.00090 0.00841 0.00146 0.01033 2.54141 R37 2.78678 0.00094 0.00114 0.00341 0.00429 2.79106 R38 2.85495 0.00061 0.00393 0.00283 0.00699 2.86194 R39 2.36836 0.00717 -0.01283 0.00603 -0.00592 2.36244 R40 2.91101 -0.00036 -0.00071 -0.00169 -0.00221 2.90880 R41 2.07732 -0.00068 -0.00102 -0.00152 -0.00254 2.07478 R42 2.06611 0.00021 -0.00061 0.00041 -0.00021 2.06591 R43 2.92362 -0.00043 -0.00201 -0.00305 -0.00518 2.91844 R44 2.06275 0.00018 -0.00066 0.00028 -0.00038 2.06237 R45 2.06601 -0.00016 -0.00073 0.00007 -0.00066 2.06535 R46 2.07651 -0.00069 0.00138 -0.00095 0.00043 2.07694 R47 2.06050 0.00038 -0.00214 0.00014 -0.00200 2.05851 R48 2.55950 0.00854 0.10858 0.05034 0.15939 2.71889 A1 1.92826 -0.00008 -0.00069 -0.00168 -0.00238 1.92588 A2 1.96891 -0.00027 0.00350 -0.00006 0.00344 1.97235 A3 1.93334 0.00012 -0.00256 0.00033 -0.00223 1.93111 A4 1.87731 0.00013 0.00077 0.00039 0.00116 1.87846 A5 1.87870 0.00004 -0.00025 0.00077 0.00051 1.87921 A6 1.87380 0.00008 -0.00083 0.00036 -0.00047 1.87333 A7 1.99094 0.00012 0.00208 0.00203 0.00410 1.99504 A8 1.93750 -0.00014 -0.00008 -0.00085 -0.00093 1.93656 A9 1.89465 0.00015 -0.00303 0.00141 -0.00164 1.89301 A10 1.92488 0.00003 -0.00598 -0.00358 -0.00956 1.91533 A11 1.86404 -0.00018 0.00476 -0.00082 0.00395 1.86798 A12 1.84418 0.00002 0.00257 0.00194 0.00453 1.84871 A13 1.97039 0.00062 -0.00983 -0.00322 -0.01292 1.95747 A14 1.87528 -0.00013 0.00029 0.00025 0.00059 1.87587 A15 1.95205 -0.00159 0.00126 -0.00879 -0.00680 1.94525 A16 1.89543 -0.00041 0.00238 0.00229 0.00446 1.89989 A17 1.93891 0.00048 0.01285 0.00184 0.01442 1.95333 A18 1.82379 0.00107 -0.00712 0.00890 0.00120 1.82500 A19 1.98014 0.00040 -0.00005 0.00048 -0.00278 1.97736 A20 1.90383 -0.00040 -0.00051 0.00121 0.00197 1.90579 A21 1.89825 0.00022 -0.00304 -0.00151 -0.00388 1.89436 A22 1.91736 0.00096 -0.00126 0.00907 0.00817 1.92552 A23 1.90229 -0.00099 0.00226 -0.00438 -0.00060 1.90169 A24 1.85793 -0.00023 0.00278 -0.00538 -0.00309 1.85484 A25 1.95775 0.00022 0.00310 0.00479 0.00871 1.96646 A26 1.89958 -0.00044 0.00290 -0.00446 -0.00243 1.89715 A27 1.95653 -0.00019 0.00170 -0.00476 -0.00275 1.95378 A28 1.87463 -0.00007 -0.00079 -0.00080 -0.00150 1.87313 A29 1.93797 -0.00023 -0.00245 0.00138 -0.00165 1.93632 A30 1.83067 0.00073 -0.00496 0.00374 -0.00112 1.82955 A31 1.99549 0.00017 0.00103 0.00223 0.00326 1.99875 A32 1.92052 0.00023 -0.00227 0.00013 -0.00216 1.91836 A33 1.85514 -0.00016 -0.00253 -0.00307 -0.00560 1.84954 A34 1.93806 -0.00036 0.00299 -0.00002 0.00298 1.94104 A35 1.90357 0.00012 -0.00100 -0.00011 -0.00110 1.90247 A36 1.84282 -0.00000 0.00162 0.00057 0.00218 1.84500 A37 1.93180 -0.00036 0.00181 -0.00247 -0.00066 1.93115 A38 1.93789 0.00008 -0.00233 0.00011 -0.00222 1.93567 A39 1.96196 -0.00021 0.00052 -0.00033 0.00019 1.96215 A40 1.87727 0.00021 -0.00002 0.00144 0.00142 1.87869 A41 1.87484 0.00014 0.00113 -0.00014 0.00099 1.87583 A42 1.87652 0.00018 -0.00109 0.00156 0.00047 1.87699 A43 2.20432 0.00118 0.00057 0.00743 0.00739 2.21171 A44 2.13107 -0.00161 0.00487 -0.00818 -0.00330 2.12777 A45 1.94699 0.00042 -0.00388 0.00020 -0.00366 1.94333 A46 1.94418 -0.00103 0.00672 -0.00201 0.00477 1.94895 A47 2.24416 0.00099 0.00457 0.00985 0.01412 2.25828 A48 2.09474 0.00004 -0.01135 -0.00792 -0.01905 2.07569 A49 1.79480 0.00059 -0.00177 0.00134 -0.00059 1.79421 A50 1.88490 -0.00026 -0.00045 0.00088 0.00044 1.88534 A51 1.94036 -0.00036 0.00197 -0.00389 -0.00182 1.93854 A52 1.96404 0.00009 -0.00035 0.00236 0.00246 1.96649 A53 2.00484 -0.00009 -0.00053 0.00029 -0.00060 2.00424 A54 1.87213 0.00002 0.00110 -0.00098 0.00009 1.87222 A55 1.81072 -0.00026 0.00064 -0.00174 -0.00107 1.80965 A56 1.96836 0.00052 -0.00524 0.00277 -0.00243 1.96592 A57 1.92385 -0.00013 0.00315 -0.00009 0.00302 1.92687 A58 1.95673 -0.00020 0.00163 -0.00219 -0.00055 1.95618 A59 1.92098 0.00017 -0.00079 0.00146 0.00062 1.92161 A60 1.88306 -0.00010 0.00068 -0.00021 0.00049 1.88354 A61 1.81243 0.00032 0.00137 0.00130 0.00266 1.81509 A62 1.90173 0.00011 -0.00508 -0.00136 -0.00647 1.89526 A63 1.91241 -0.00023 -0.00064 -0.00052 -0.00114 1.91128 A64 1.96518 -0.00025 0.00208 -0.00102 0.00078 1.96595 A65 1.97565 0.00021 -0.00154 0.00347 0.00223 1.97788 A66 1.89387 -0.00014 0.00334 -0.00190 0.00143 1.89530 A67 2.12583 -0.00184 -0.03366 0.01029 -0.02381 2.10203 A68 2.11167 0.00269 -0.01222 0.00753 -0.00565 2.10602 A69 2.17191 -0.00131 0.00956 0.00124 0.01206 2.18397 A70 1.96970 -0.00135 -0.00205 -0.00608 -0.00871 1.96099 A71 1.92912 0.00092 -0.00454 0.00079 -0.00447 1.92464 A72 2.15478 -0.00222 0.00655 -0.00442 0.00212 2.15690 A73 2.19795 0.00131 -0.00173 0.00456 0.00328 2.20124 A74 1.81618 -0.00010 -0.00083 -0.00468 -0.00611 1.81007 A75 1.88369 0.00031 0.00483 0.00869 0.01367 1.89737 A76 1.93019 -0.00019 -0.00597 -0.00694 -0.01279 1.91740 A77 1.97860 -0.00031 0.00654 0.00036 0.00688 1.98548 A78 1.99192 0.00027 -0.00412 0.00190 -0.00209 1.98983 A79 1.86142 0.00002 -0.00019 0.00078 0.00058 1.86200 A80 1.82838 -0.00044 -0.00116 -0.00345 -0.00560 1.82279 A81 1.96552 0.00022 0.00134 0.00540 0.00698 1.97250 A82 1.92597 0.00026 -0.00154 -0.00174 -0.00296 1.92301 A83 1.94280 0.00041 -0.00498 0.00123 -0.00340 1.93940 A84 1.92381 -0.00037 0.00562 -0.00309 0.00278 1.92659 A85 1.87789 -0.00008 0.00082 0.00138 0.00204 1.87993 A86 1.80874 0.00104 -0.00424 -0.00186 -0.00751 1.80123 A87 1.91878 -0.00062 0.00700 -0.00223 0.00519 1.92398 A88 1.93189 -0.00029 0.00039 0.00118 0.00198 1.93387 A89 1.96239 -0.00018 -0.00459 -0.00350 -0.00784 1.95455 A90 1.95948 -0.00017 0.00143 0.00526 0.00720 1.96667 A91 1.88250 0.00020 0.00019 0.00098 0.00095 1.88344 A92 2.06078 0.00077 0.03266 0.03250 0.06410 2.12488 A93 2.98013 0.00062 0.01646 0.00927 0.02328 3.00341 D1 3.12073 0.00003 -0.00207 -0.00276 -0.00483 3.11590 D2 -0.97491 0.00004 -0.00857 -0.00669 -0.01526 -0.99016 D3 1.04482 0.00008 -0.00729 -0.00400 -0.01128 1.03355 D4 -1.06053 -0.00004 0.00080 -0.00350 -0.00270 -1.06323 D5 1.12702 -0.00003 -0.00569 -0.00743 -0.01312 1.11390 D6 -3.13644 0.00000 -0.00441 -0.00473 -0.00914 3.13761 D7 1.04050 -0.00005 0.00033 -0.00285 -0.00253 1.03798 D8 -3.05513 -0.00003 -0.00617 -0.00678 -0.01295 -3.06809 D9 -1.03541 0.00000 -0.00489 -0.00408 -0.00897 -1.04437 D10 -2.93147 -0.00009 0.00058 -0.01643 -0.01571 -2.94718 D11 -0.84209 -0.00031 -0.00224 -0.01536 -0.01754 -0.85963 D12 1.14968 0.00006 -0.00995 -0.00915 -0.01932 1.13036 D13 1.15751 -0.00001 0.00396 -0.01394 -0.00985 1.14766 D14 -3.03630 -0.00023 0.00114 -0.01288 -0.01168 -3.04798 D15 -1.04453 0.00014 -0.00657 -0.00667 -0.01346 -1.05798 D16 -0.83827 0.00004 0.00131 -0.01399 -0.01253 -0.85080 D17 1.25111 -0.00018 -0.00151 -0.01293 -0.01436 1.23675 D18 -3.04031 0.00020 -0.00922 -0.00672 -0.01613 -3.05644 D19 2.44959 -0.00075 -0.01957 -0.04591 -0.06483 2.38476 D20 -1.69015 0.00047 -0.02161 -0.03298 -0.05475 -1.74490 D21 0.32955 0.00009 -0.02024 -0.03956 -0.05948 0.27008 D22 0.37186 -0.00069 -0.01542 -0.04576 -0.06054 0.31132 D23 2.51530 0.00052 -0.01746 -0.03283 -0.05046 2.46484 D24 -1.74818 0.00015 -0.01609 -0.03940 -0.05519 -1.80337 D25 -1.62454 -0.00200 -0.01515 -0.05878 -0.07263 -1.69717 D26 0.51890 -0.00079 -0.01719 -0.04585 -0.06255 0.45636 D27 2.53861 -0.00116 -0.01582 -0.05243 -0.06728 2.47133 D28 -2.83364 0.00042 -0.06213 0.02945 -0.03258 -2.86622 D29 0.58719 0.00045 -0.03884 0.01808 -0.02077 0.56643 D30 1.23042 0.00047 -0.06019 0.03920 -0.02136 1.20906 D31 -1.63193 0.00049 -0.03690 0.02783 -0.00955 -1.64148 D32 -0.81030 0.00011 -0.06526 0.03060 -0.03447 -0.84478 D33 2.61053 0.00014 -0.04197 0.01923 -0.02266 2.58787 D34 -1.73999 0.00030 0.06964 -0.02223 0.04758 -1.69241 D35 0.33188 0.00006 0.07241 -0.02321 0.04947 0.38136 D36 2.34892 0.00058 0.06912 -0.02409 0.04506 2.39398 D37 2.40723 -0.00018 0.07127 -0.03087 0.04090 2.44813 D38 -1.80408 -0.00041 0.07405 -0.03185 0.04280 -1.76128 D39 0.21296 0.00010 0.07075 -0.03273 0.03838 0.25134 D40 0.37778 0.00013 0.06734 -0.02699 0.04036 0.41815 D41 2.44966 -0.00011 0.07012 -0.02796 0.04225 2.49191 D42 -1.81649 0.00041 0.06682 -0.02885 0.03784 -1.77865 D43 2.96976 0.00011 -0.02455 -0.00976 -0.03469 2.93507 D44 -1.11850 -0.00005 -0.02160 -0.00795 -0.02993 -1.14843 D45 0.86879 -0.00003 -0.02216 -0.00884 -0.03137 0.83742 D46 0.88322 0.00056 -0.02944 -0.00659 -0.03589 0.84734 D47 3.07816 0.00040 -0.02649 -0.00478 -0.03113 3.04702 D48 -1.21774 0.00042 -0.02704 -0.00567 -0.03257 -1.25031 D49 -1.10906 -0.00015 -0.02181 -0.01129 -0.03287 -1.14193 D50 1.08587 -0.00032 -0.01886 -0.00948 -0.02811 1.05776 D51 3.07316 -0.00029 -0.01941 -0.01037 -0.02955 3.04361 D52 -1.78817 -0.00009 0.03942 0.00608 0.04704 -1.74113 D53 1.40022 0.00031 0.00850 0.02207 0.03218 1.43240 D54 2.28997 -0.00005 0.03590 0.00233 0.03890 2.32887 D55 -0.80483 0.00034 0.00498 0.01832 0.02404 -0.78079 D56 0.27031 -0.00027 0.04080 0.00053 0.04206 0.31237 D57 -2.82449 0.00012 0.00989 0.01653 0.02720 -2.79729 D58 -3.10629 -0.00002 -0.01195 0.00010 -0.01185 -3.11814 D59 -1.02262 0.00005 -0.01231 0.00036 -0.01194 -1.03456 D60 1.08034 0.00019 -0.01500 0.00221 -0.01278 1.06756 D61 0.99118 -0.00017 -0.01215 -0.00182 -0.01397 0.97720 D62 3.07485 -0.00010 -0.01251 -0.00156 -0.01407 3.06078 D63 -1.10537 0.00005 -0.01520 0.00029 -0.01491 -1.12028 D64 -1.03251 -0.00003 -0.01522 -0.00244 -0.01766 -1.05017 D65 1.05116 0.00004 -0.01558 -0.00218 -0.01776 1.03340 D66 -3.12906 0.00018 -0.01827 -0.00033 -0.01859 3.13553 D67 -3.04291 0.00043 -0.02481 0.01716 -0.00695 -3.04986 D68 0.08308 0.00070 -0.02926 0.01108 -0.01697 0.06610 D69 0.05606 0.00002 0.00371 0.00237 0.00656 0.06263 D70 -3.10113 0.00029 -0.00074 -0.00371 -0.00346 -3.10460 D71 -2.95096 -0.00035 0.02050 -0.01446 0.00542 -2.94554 D72 1.23424 -0.00028 0.01980 -0.01333 0.00623 1.24046 D73 -0.83544 -0.00004 0.01914 -0.00991 0.00897 -0.82647 D74 0.23118 -0.00003 -0.00643 -0.00082 -0.00764 0.22354 D75 -1.86681 0.00003 -0.00712 0.00031 -0.00683 -1.87364 D76 2.34670 0.00027 -0.00778 0.00373 -0.00409 2.34260 D77 -0.31792 0.00003 0.00083 -0.00288 -0.00238 -0.32029 D78 1.76180 0.00030 -0.00066 0.00087 0.00032 1.76212 D79 -2.47204 -0.00004 0.00151 -0.00199 -0.00034 -2.47237 D80 2.83776 -0.00023 0.00476 0.00243 0.00617 2.84393 D81 -1.36571 0.00005 0.00327 0.00618 0.00887 -1.35684 D82 0.68364 -0.00030 0.00544 0.00332 0.00821 0.69185 D83 0.17810 0.00077 -0.03878 0.05017 0.01281 0.19091 D84 -2.98027 0.00105 -0.04347 0.04370 0.00237 -2.97790 D85 0.43362 0.00003 -0.00555 0.00204 -0.00346 0.43016 D86 2.55483 -0.00009 -0.00601 -0.00022 -0.00613 2.54870 D87 -1.62256 0.00004 -0.00645 0.00133 -0.00503 -1.62759 D88 -1.59008 -0.00003 -0.00384 -0.00083 -0.00476 -1.59483 D89 0.53113 -0.00016 -0.00430 -0.00310 -0.00742 0.52370 D90 2.63692 -0.00003 -0.00474 -0.00155 -0.00632 2.63060 D91 2.54418 -0.00006 -0.00461 -0.00168 -0.00642 2.53776 D92 -1.61780 -0.00018 -0.00508 -0.00394 -0.00909 -1.62689 D93 0.48799 -0.00005 -0.00551 -0.00239 -0.00799 0.48001 D94 -0.40842 0.00010 0.00656 -0.00066 0.00610 -0.40232 D95 1.64606 0.00030 0.00236 -0.00200 0.00036 1.64642 D96 -2.48100 0.00008 0.00727 -0.00263 0.00465 -2.47636 D97 -2.53739 -0.00025 0.01160 -0.00172 0.01000 -2.52738 D98 -0.48291 -0.00005 0.00739 -0.00307 0.00427 -0.47864 D99 1.67322 -0.00028 0.01230 -0.00370 0.00855 1.68177 D100 1.64975 -0.00011 0.01020 -0.00102 0.00933 1.65908 D101 -2.57895 0.00009 0.00600 -0.00236 0.00359 -2.57537 D102 -0.42283 -0.00014 0.01091 -0.00299 0.00787 -0.41496 D103 0.70566 -0.00130 0.08275 0.05414 0.13588 0.84154 D104 -2.97847 0.00034 -0.00875 -0.01075 -0.02019 -2.99866 D105 0.11050 0.00054 -0.00350 0.00784 0.00363 0.11413 D106 -0.08612 0.00024 -0.02778 0.00021 -0.02750 -0.11363 D107 3.00284 0.00043 -0.02253 0.01880 -0.00368 2.99916 D108 -3.11955 0.00036 0.01646 0.03555 0.05172 -3.06783 D109 1.06258 0.00029 0.02075 0.04181 0.06258 1.12517 D110 -1.01539 0.00061 0.01588 0.04128 0.05684 -0.95855 D111 0.28135 -0.00020 0.03956 0.02315 0.06257 0.34392 D112 -1.81970 -0.00026 0.04385 0.02941 0.07344 -1.74626 D113 2.38551 0.00006 0.03898 0.02888 0.06770 2.45321 D114 -0.14902 -0.00003 0.00344 -0.02314 -0.01948 -0.16850 D115 1.95780 -0.00029 0.01287 -0.02098 -0.00809 1.94971 D116 -2.29533 -0.00019 0.01220 -0.01880 -0.00659 -2.30192 D117 3.04679 -0.00010 -0.00231 -0.04196 -0.04400 3.00280 D118 -1.12956 -0.00037 0.00712 -0.03979 -0.03261 -1.16217 D119 0.90049 -0.00027 0.00645 -0.03762 -0.03110 0.86939 D120 -1.95348 0.00260 0.00583 0.05751 0.06285 -1.89063 D121 1.12723 0.00279 0.01187 0.07884 0.09027 1.21751 D122 0.30689 -0.00020 0.02069 0.03580 0.05642 0.36331 D123 2.42096 0.00013 0.01461 0.03810 0.05254 2.47350 D124 -1.76345 0.00035 0.01549 0.04228 0.05777 -1.70568 D125 -1.73500 -0.00035 0.01217 0.02806 0.04029 -1.69471 D126 0.37907 -0.00002 0.00610 0.03036 0.03641 0.41548 D127 2.47784 0.00020 0.00697 0.03453 0.04165 2.51949 D128 2.41224 -0.00034 0.01043 0.02520 0.03562 2.44786 D129 -1.75688 -0.00001 0.00436 0.02750 0.03174 -1.72514 D130 0.34189 0.00021 0.00523 0.03168 0.03697 0.37886 D131 -0.35183 0.00006 -0.03497 -0.03651 -0.07154 -0.42337 D132 1.71937 -0.00014 -0.03150 -0.04206 -0.07372 1.64566 D133 -2.43721 -0.00013 -0.03359 -0.03948 -0.07298 -2.51018 D134 -2.48082 -0.00015 -0.03308 -0.04157 -0.07460 -2.55542 D135 -0.40962 -0.00035 -0.02961 -0.04711 -0.07678 -0.48640 D136 1.71699 -0.00034 -0.03170 -0.04453 -0.07604 1.64095 D137 1.71998 -0.00006 -0.03462 -0.04206 -0.07679 1.64319 D138 -2.49201 -0.00027 -0.03114 -0.04761 -0.07897 -2.57097 D139 -0.36540 -0.00026 -0.03323 -0.04502 -0.07823 -0.44363 D140 0.75252 -0.00155 -0.00246 -0.15729 -0.16104 0.59148 Item Value Threshold Converged? Maximum Force 0.008538 0.000450 NO RMS Force 0.000989 0.000300 NO Maximum Displacement 0.480675 0.001800 NO RMS Displacement 0.082642 0.001200 NO Predicted change in Energy=-1.212593D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.404553 -0.610506 0.637616 2 6 0 -0.060094 0.174075 1.909956 3 6 0 1.449032 0.368321 2.145741 4 6 0 1.754735 0.917664 3.569635 5 6 0 2.954240 0.210598 4.255951 6 6 0 2.513157 -0.911178 5.212826 7 6 0 3.650561 -1.822175 5.693354 8 1 0 3.264422 -2.608312 6.348462 9 1 0 4.145985 -2.309779 4.845529 10 1 0 4.416995 -1.274105 6.253236 11 1 0 1.961058 -0.484146 6.060485 12 1 0 1.784974 -1.512483 4.657127 13 1 0 3.576748 -0.244583 3.488135 14 7 0 3.848362 1.177797 4.946895 15 6 0 4.991366 1.661368 4.492189 16 6 0 5.680332 2.516521 5.519573 17 6 0 4.544045 2.851902 6.501418 18 6 0 3.544664 1.695604 6.310869 19 1 0 3.693782 0.887616 7.031457 20 1 0 2.501212 2.014161 6.355995 21 1 0 4.889801 2.929290 7.533247 22 1 0 4.075211 3.802057 6.231582 23 1 0 6.475821 1.917680 5.981659 24 1 0 6.155330 3.382949 5.054535 25 8 0 5.559042 1.476468 3.357717 26 1 0 1.933700 1.999269 3.508536 27 1 0 0.864220 0.789106 4.190334 28 1 0 1.928860 -0.611564 2.033272 29 7 0 2.059573 1.205879 1.086961 30 6 0 3.393971 1.239184 0.922909 31 6 0 3.773064 2.310639 -0.078040 32 6 0 2.422617 2.747921 -0.673378 33 6 0 1.378421 2.306344 0.375313 34 1 0 1.130799 3.116265 1.075787 35 1 0 0.450228 1.958781 -0.076646 36 1 0 2.365186 3.822132 -0.857343 37 1 0 2.246750 2.237915 -1.623892 38 1 0 4.304575 3.113418 0.449677 39 1 0 4.471675 1.901890 -0.812900 40 8 0 4.186085 0.500651 1.547406 41 1 0 -0.565122 1.148373 1.919121 42 1 0 -0.451471 -0.375422 2.772954 43 1 0 -1.488396 -0.732663 0.547636 44 1 0 -0.048881 -0.122218 -0.275814 45 1 0 0.041641 -1.611113 0.667965 46 1 0 5.045302 1.014520 2.580732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533971 0.000000 3 C 2.582309 1.539737 0.000000 4 C 3.948995 2.569254 1.556504 0.000000 5 C 5.004803 3.819848 2.596827 1.552348 0.000000 6 C 5.434702 4.325314 3.489483 2.572926 1.539008 7 C 6.593374 5.662868 4.714930 3.951083 2.585181 8 H 7.075759 6.204387 5.460664 4.736406 3.524354 9 H 6.426621 5.698966 4.662041 4.214543 2.849589 10 H 7.431209 6.403564 5.327089 4.369576 2.886718 11 H 5.917735 4.663175 4.039070 2.865654 2.173804 12 H 4.665197 3.714256 3.155525 2.662549 2.120644 13 H 4.910205 3.986545 2.589372 2.162682 1.088231 14 N 6.313097 5.050395 3.776043 2.519482 1.487391 15 C 7.009642 5.864914 4.441386 3.446735 2.512055 16 C 8.404619 7.174182 5.822491 4.665717 3.787558 17 C 8.417901 7.032096 5.892300 4.485184 3.813933 18 C 7.286992 5.888749 4.847849 3.365026 2.603177 19 H 7.740925 6.389875 5.401739 3.967999 2.951052 20 H 6.930527 5.451006 4.641348 3.085990 2.805041 21 H 9.386696 7.982110 6.886412 5.439255 4.677430 22 H 8.416142 6.995674 5.948231 4.559637 4.249502 23 H 9.071387 7.895386 6.510252 5.395048 4.277117 24 H 8.859397 7.669208 6.300659 5.258117 4.576955 25 O 6.878872 5.947011 4.425953 3.850965 3.032201 26 H 4.529959 3.140384 2.179932 1.098012 2.190770 27 H 4.023742 2.536285 2.167816 1.093074 2.169599 28 H 2.718947 2.142049 1.096840 2.174689 2.582181 29 N 3.094039 2.496984 1.481647 2.517869 3.439987 30 C 4.234564 3.746904 2.456931 3.129797 3.515753 31 C 5.147595 4.817690 3.757516 4.395403 4.885092 32 C 4.581552 4.411593 3.815468 4.668947 5.569463 33 C 3.428674 2.995167 2.625897 3.503389 4.683450 34 H 4.054395 3.281852 2.966019 3.382665 4.677744 35 H 2.800367 2.718859 2.909669 4.010116 5.300718 36 H 5.436417 5.181530 4.667618 5.329795 6.287761 37 H 4.500814 4.697771 4.282741 5.381252 6.259642 38 H 6.006565 5.460998 4.308865 4.588808 4.973680 39 H 5.673951 5.562034 4.499084 5.249484 5.554847 40 O 4.810025 4.274124 2.804813 3.189793 2.989614 41 H 2.182130 1.097449 2.171786 2.856424 4.327367 42 H 2.148752 1.095394 2.135056 2.678454 3.760527 43 H 1.094411 2.172127 3.520595 4.730111 5.863306 44 H 1.095117 2.205790 2.889343 4.372856 5.446687 45 H 1.096004 2.177106 2.843015 4.212967 4.967445 46 H 6.009769 5.217409 3.679666 3.437316 2.797354 6 7 8 9 10 6 C 0.000000 7 C 1.534442 0.000000 8 H 2.175852 1.093746 0.000000 9 H 2.181082 1.096362 1.767791 0.000000 10 H 2.199720 1.096025 1.765673 1.768532 0.000000 11 H 1.098041 2.186213 2.508738 3.095635 2.587047 12 H 1.095727 2.156406 2.500044 2.499110 3.087381 13 H 2.133105 2.712423 3.723739 2.536056 3.067851 14 N 2.493453 3.097767 4.079215 3.501720 2.835788 15 C 3.644013 3.921177 4.965707 4.075478 3.471050 16 C 4.676988 4.793168 5.726045 5.108985 4.062404 17 C 4.466066 4.826829 5.610237 5.435381 4.135416 18 C 3.010816 3.573137 4.313193 4.307191 3.095715 19 H 2.817260 3.022475 3.587805 3.899500 2.408672 20 H 3.140793 4.059257 4.685061 4.866543 3.807030 21 H 5.077597 5.243792 5.891571 5.935060 4.419333 22 H 5.068773 5.665864 6.462497 6.267431 5.087702 23 H 4.929123 4.695928 5.561676 4.958864 3.807888 24 H 5.632940 5.811650 6.776932 6.040554 5.113399 25 O 4.291818 4.469737 5.558351 4.306504 4.153788 26 H 3.422145 4.724879 5.573671 5.024903 4.941165 27 H 2.579816 4.103847 4.686250 4.560960 4.597240 28 H 3.246650 4.222089 4.938785 3.963378 4.943467 29 N 4.659446 5.737527 6.609320 5.553359 6.196625 30 C 4.878860 5.674055 6.652566 5.342996 5.981269 31 C 6.321451 7.099588 8.108929 6.762312 7.304115 32 C 6.931421 7.932774 8.871533 7.681709 8.254224 33 C 5.919595 7.105551 7.961743 6.996487 7.523465 34 H 5.936860 7.215215 8.069959 7.262524 7.541911 35 H 6.361671 7.604647 8.370187 7.490462 8.139668 36 H 7.698901 8.741969 9.699632 8.561210 8.985649 37 H 7.531831 8.485111 9.385095 8.132774 8.893447 38 H 6.488000 7.230766 8.283464 6.982817 7.276283 39 H 6.932426 7.541501 8.548947 7.061306 7.747271 40 O 4.269340 4.782384 5.793553 4.333329 5.034671 41 H 4.956414 6.390694 6.956806 6.535840 7.033807 42 H 3.876728 5.239131 5.619422 5.401287 6.051607 43 H 6.148845 7.353525 7.730260 7.259850 8.229257 44 H 6.108328 7.225420 7.812789 6.972122 7.993709 45 H 5.220542 6.190588 6.606721 5.897950 7.102995 46 H 4.128921 4.436277 5.521977 4.121776 4.372626 11 12 13 14 15 11 H 0.000000 12 H 1.748683 0.000000 13 H 3.047102 2.486879 0.000000 14 N 2.750282 3.402813 2.055461 0.000000 15 C 4.030577 4.514585 2.577191 1.321763 0.000000 16 C 4.809323 5.670141 4.021878 2.340140 1.503822 17 C 4.242106 5.482858 4.427613 2.388125 2.377913 18 C 2.705884 4.015369 3.425373 1.490228 2.324159 19 H 2.413887 3.878332 3.721653 2.110331 2.954708 20 H 2.573059 3.979493 3.805696 2.121291 3.130351 21 H 4.732665 6.135256 5.306648 3.292649 3.296358 22 H 4.782307 5.997368 4.914292 2.930635 2.906438 23 H 5.114496 5.960239 4.392911 2.919196 2.118449 24 H 5.792951 6.574435 4.718229 3.193178 2.152879 25 O 4.908610 4.986570 2.628406 2.353958 1.281979 26 H 3.560975 3.697808 2.781168 2.531723 3.229716 27 H 2.514298 2.522498 2.986537 3.102993 4.229100 28 H 4.029357 2.777944 2.228640 3.921161 4.537778 29 N 5.253745 4.495663 3.189247 4.254368 4.516465 30 C 5.605158 4.909677 2.969066 4.050025 3.933149 31 C 6.983959 6.402388 4.391504 5.151599 4.774181 32 C 7.483596 6.853606 5.254073 6.007121 5.870447 33 C 6.359834 5.751752 4.585797 5.317292 5.515255 34 H 6.204797 5.888909 4.805975 5.111584 5.356539 35 H 6.776052 6.019952 5.228537 6.114999 6.448615 36 H 8.158658 7.694422 6.073650 6.548397 6.339023 37 H 8.157260 7.330070 5.836481 6.845748 6.728430 38 H 7.065105 6.741661 4.586734 4.917289 4.349946 39 H 7.696739 6.985521 4.889493 5.838499 5.335907 40 O 5.127227 4.414568 2.166355 3.482688 3.266112 41 H 5.118359 4.483278 4.642975 5.352300 6.144786 42 H 4.079212 3.137626 4.093305 5.062318 6.060425 43 H 6.507841 5.311402 5.877111 7.175258 7.954759 44 H 6.657292 5.443324 5.227569 6.644941 7.163736 45 H 5.833823 4.354578 4.724166 6.370117 7.059291 46 H 4.885411 4.618105 2.136672 2.656700 2.018660 16 17 18 19 20 16 C 0.000000 17 C 1.538717 0.000000 18 C 2.420978 1.540161 0.000000 19 H 2.980857 2.205064 1.092853 0.000000 20 H 3.325473 2.212718 1.091928 1.774141 0.000000 21 H 2.202317 1.090966 2.196722 2.418820 2.815802 22 H 2.176230 1.093350 2.173687 3.046187 2.385272 23 H 1.097696 2.207868 2.957935 3.146879 3.993363 24 H 1.092054 2.229736 3.352773 4.024193 4.113388 25 O 2.402091 3.578393 3.581459 4.162008 4.316145 26 H 4.283581 4.061801 3.246612 4.092021 2.903501 27 H 5.286376 4.810130 3.535984 4.010998 2.978354 28 H 6.001063 6.228894 5.121687 5.508570 5.089985 29 N 5.871604 6.180481 5.452939 6.173246 5.348933 30 C 5.290402 5.919738 5.409357 6.125997 5.560218 31 C 5.917206 6.646552 6.422507 7.250947 6.565235 32 C 7.001349 7.482578 7.151648 8.027520 7.068003 33 C 6.709249 6.917224 6.347948 7.188737 6.092175 34 H 6.387894 6.415420 5.937265 6.856076 5.565363 35 H 7.680021 7.799227 7.102475 7.886264 6.751924 36 H 7.304784 7.735641 7.569449 8.521134 7.437709 37 H 7.930713 8.466122 8.058481 8.878755 7.987078 38 H 5.287044 6.062121 6.077930 6.974747 6.272566 39 H 6.476020 7.376111 7.186793 7.947818 7.435616 40 O 4.698363 5.495340 4.952769 5.519685 5.315265 41 H 7.337627 7.071283 6.039640 6.658997 5.462403 42 H 7.314797 7.019419 5.724952 6.075626 5.221745 43 H 9.309566 9.202552 8.027641 8.456962 7.563005 44 H 8.565824 8.710410 7.720262 8.271850 7.419433 45 H 8.507073 8.615064 7.419428 7.750859 7.179539 46 H 3.360961 4.358786 4.077954 4.653135 4.660932 21 22 23 24 25 21 H 0.000000 22 H 1.766242 0.000000 23 H 2.438491 3.062069 0.000000 24 H 2.819819 2.426518 1.763317 0.000000 25 O 4.471423 3.983619 2.814289 2.620958 0.000000 26 H 5.079544 3.905265 5.172413 4.703918 3.665948 27 H 5.653385 4.853352 5.997716 5.955729 4.817372 28 H 7.180149 6.458536 6.531592 6.553413 4.392296 29 N 7.248099 6.104922 6.630836 6.103811 4.180412 30 C 6.985022 5.934173 5.962307 5.412131 3.266822 31 C 7.717611 6.490527 6.646748 5.759198 3.961059 32 C 8.571382 7.177795 7.836280 6.866250 5.263410 33 C 7.997117 6.618589 7.587204 6.772966 5.202021 34 H 7.474213 5.976797 7.353465 6.414630 5.244567 35 H 8.863530 7.505459 8.544736 7.804195 6.174744 36 H 8.807545 7.292287 8.203426 7.036219 5.785291 37 H 9.555989 8.215734 8.708157 7.822371 6.030549 38 H 7.110088 5.827286 6.061924 4.970177 3.565108 39 H 8.419534 7.307021 7.083988 6.281324 4.330982 40 O 6.497984 5.731761 5.187819 4.948285 2.472743 41 H 8.027843 6.868191 8.165226 7.745232 6.299412 42 H 7.881034 7.064296 7.971291 7.936043 6.316464 43 H 10.143474 9.155580 9.999084 9.781459 7.902101 44 H 9.730556 8.646056 9.267626 8.898936 6.870746 45 H 9.552592 8.747910 9.060154 9.031049 6.870927 46 H 5.312055 4.694693 3.798472 3.600183 1.039727 26 27 28 29 30 26 H 0.000000 27 H 1.753035 0.000000 28 H 2.998813 2.783568 0.000000 29 N 2.551340 3.351640 2.053215 0.000000 30 C 3.065222 4.156715 2.608587 1.344858 0.000000 31 C 4.042739 5.384742 4.049445 2.348143 1.514473 32 C 4.276438 5.470032 4.342337 2.368224 2.401656 33 C 3.196829 4.137728 3.400882 1.476967 2.345450 34 H 2.794745 3.897068 3.930698 2.124223 2.944275 35 H 3.880188 4.443720 3.639338 2.123872 3.191012 36 H 4.750780 6.077103 5.310715 3.273911 3.301411 37 H 5.147501 6.149444 4.647089 2.906692 2.966442 38 H 4.027281 5.588469 4.693324 3.014113 2.136797 39 H 5.012545 6.267724 4.569908 3.148355 2.147943 40 O 3.341425 4.254770 2.562841 2.287228 1.250148 41 H 3.081294 2.707489 3.054563 2.754055 4.083516 42 H 3.445182 2.257462 2.503770 3.412979 4.562570 43 H 5.285936 4.595632 3.728192 4.078835 5.278875 44 H 4.769973 4.648736 3.079415 2.840172 3.891476 45 H 4.968258 4.341057 2.534710 3.490422 4.407642 46 H 3.393025 4.485875 3.557537 3.344032 2.350690 31 32 33 34 35 31 C 0.000000 32 C 1.539269 0.000000 33 C 2.437183 1.544373 0.000000 34 H 2.993646 2.205459 1.099069 0.000000 35 H 3.341413 2.206615 1.089315 1.769477 0.000000 36 H 2.207723 1.091361 2.188780 2.399781 2.783636 37 H 2.173611 1.092938 2.180711 3.050428 2.387337 38 H 1.097927 2.221848 3.036327 3.234947 4.057856 39 H 1.093230 2.221232 3.338211 4.025332 4.088684 40 O 2.467532 3.618276 3.537980 4.049523 4.326698 41 H 4.915218 4.266871 2.738904 2.731292 2.381341 42 H 5.761058 5.467436 4.035970 4.192355 3.792333 43 H 6.110329 5.375998 4.181374 4.685442 3.375183 44 H 4.534884 3.808419 2.891205 3.702195 2.149264 45 H 5.464447 5.144844 4.149589 4.868335 3.669541 46 H 3.219873 4.524642 4.469754 4.691005 5.391474 36 37 38 39 40 36 H 0.000000 37 H 1.763907 0.000000 38 H 2.443728 3.049728 0.000000 39 H 2.850719 2.391843 1.757790 0.000000 40 O 4.486727 4.103198 2.836477 2.759724 0.000000 41 H 4.841946 4.652598 5.452946 5.779364 4.809541 42 H 6.223510 5.782922 6.339527 6.502451 4.876105 43 H 6.129454 5.243203 6.954168 6.656904 5.892396 44 H 4.660879 3.557733 5.472501 4.982058 4.652638 45 H 6.102915 4.993008 6.367217 5.844600 4.733855 46 H 5.185178 5.196870 3.081468 3.554323 1.438776 41 42 43 44 45 41 H 0.000000 42 H 1.750400 0.000000 43 H 2.504337 2.480903 0.000000 44 H 2.588175 3.085641 1.767177 0.000000 45 H 3.090035 2.490195 1.768380 1.765141 0.000000 46 H 5.650885 5.673041 7.062247 5.950019 5.965672 46 46 H 0.000000 Stoichiometry C15H27N2O2(1+) Framework group C1[X(C15H27N2O2)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.773389 2.387736 -0.013092 2 6 0 -2.492087 2.097932 -0.805145 3 6 0 -1.543047 1.091418 -0.129097 4 6 0 -0.150161 1.041447 -0.821972 5 6 0 1.033824 1.009004 0.181478 6 6 0 1.643644 2.400969 0.424587 7 6 0 2.616832 2.471865 1.608812 8 1 0 2.992817 3.490730 1.738544 9 1 0 2.120027 2.179772 2.541484 10 1 0 3.484364 1.815164 1.476894 11 1 0 2.112085 2.770264 -0.497301 12 1 0 0.798294 3.071066 0.616863 13 1 0 0.669386 0.643118 1.139372 14 7 0 2.080541 0.033654 -0.225222 15 6 0 2.249882 -1.188020 0.250058 16 6 0 3.487891 -1.834177 -0.307883 17 6 0 3.785125 -0.982006 -1.554121 18 6 0 3.121169 0.371064 -1.237165 19 1 0 3.817474 1.088062 -0.795123 20 1 0 2.648607 0.834697 -2.105517 21 1 0 4.853901 -0.879112 -1.747351 22 1 0 3.324601 -1.428243 -2.439673 23 1 0 4.278424 -1.764786 0.450522 24 1 0 3.321524 -2.895021 -0.506660 25 8 0 1.540745 -1.836318 1.098766 26 1 0 -0.109447 0.169595 -1.488192 27 1 0 -0.048831 1.921393 -1.462470 28 1 0 -1.410062 1.411745 0.911463 29 7 0 -2.159701 -0.252117 -0.029440 30 6 0 -1.645573 -1.183499 0.793264 31 6 0 -2.324539 -2.517831 0.564816 32 6 0 -3.505069 -2.172724 -0.360710 33 6 0 -3.108502 -0.826304 -1.004898 34 1 0 -2.616268 -0.964758 -1.977775 35 1 0 -3.960623 -0.163798 -1.151808 36 1 0 -3.687696 -2.933852 -1.121236 37 1 0 -4.421775 -2.059836 0.223602 38 1 0 -1.599259 -3.210030 0.117297 39 1 0 -2.622584 -2.951730 1.522968 40 8 0 -0.716077 -0.957829 1.598237 41 1 0 -2.727429 1.759842 -1.822349 42 1 0 -1.936443 3.034819 -0.920863 43 1 0 -4.385808 3.127687 -0.537638 44 1 0 -4.390835 1.496849 0.142991 45 1 0 -3.532748 2.795536 0.975350 46 1 0 0.609061 -1.477992 1.389623 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5247465 0.2642076 0.2099727 Standard basis: 6-31G(d) (6D, 7F) There are 339 symmetry adapted cartesian basis functions of A symmetry. There are 339 symmetry adapted basis functions of A symmetry. 339 basis functions, 640 primitive gaussians, 339 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1618.0270627510 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 339 RedAO= T EigKep= 2.35D-03 NBF= 339 NBsUse= 339 1.00D-06 EigRej= -1.00D+00 NBFU= 339 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134864/Gau-1891055.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999947 -0.006146 0.002966 0.007732 Ang= -1.18 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -847.646050267 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000070853 -0.000439600 0.000601190 2 6 0.000989016 -0.000257582 -0.002466284 3 6 -0.003641350 -0.002960821 -0.002622451 4 6 0.001234264 0.003525564 -0.000504319 5 6 0.004237758 -0.002620584 0.000868843 6 6 0.000776488 -0.000063127 0.000261237 7 6 -0.000532173 0.001130339 -0.001049359 8 1 -0.000229200 0.000078609 0.000100941 9 1 -0.000076525 0.000137609 0.000311297 10 1 -0.000084729 0.000212713 0.000311348 11 1 -0.000038571 -0.000708240 -0.000107534 12 1 -0.000877221 -0.000721862 -0.000118209 13 1 -0.000346838 0.000033120 -0.001437957 14 7 -0.001476727 0.002997947 0.000170667 15 6 0.001587903 0.000905025 0.004333296 16 6 -0.001755638 0.000809784 0.000531826 17 6 0.000741974 -0.000936981 0.000444903 18 6 0.000959649 -0.000325813 -0.001250791 19 1 -0.000189129 -0.000327258 0.000991700 20 1 -0.000606806 -0.000072780 0.000069531 21 1 -0.000655550 0.000039836 0.000503239 22 1 0.000139428 0.000405369 -0.000322380 23 1 0.000269437 -0.000136493 0.000031826 24 1 0.000052431 -0.000007946 -0.000290678 25 8 0.004189294 0.000211061 -0.001043362 26 1 -0.000106246 -0.001107081 -0.000099844 27 1 -0.001044912 0.000655227 0.001643688 28 1 -0.000117548 0.000061225 0.001224811 29 7 0.003033504 0.002175422 0.003282186 30 6 -0.004667540 0.004163595 -0.003272855 31 6 -0.000361049 -0.002820813 -0.001455595 32 6 0.000226217 0.002526599 0.001242949 33 6 0.001013072 -0.000374772 -0.000509004 34 1 0.000466920 -0.000811008 0.000374883 35 1 -0.000574177 0.000190303 -0.000536200 36 1 0.000200625 0.000352387 -0.000792554 37 1 -0.000611214 -0.000765683 0.000188659 38 1 -0.001053996 0.000325401 0.000359803 39 1 0.000621229 0.000369065 -0.000208280 40 8 0.001831525 -0.004507632 -0.002272206 41 1 -0.000690384 -0.000011037 0.000255619 42 1 0.000048832 0.000021176 0.000656076 43 1 0.000112607 0.000011020 -0.000110118 44 1 -0.000009852 0.000009607 0.000315948 45 1 -0.000097585 -0.000103699 -0.000166572 46 1 -0.002958069 -0.001267191 0.001560086 ------------------------------------------------------------------- Cartesian Forces: Max 0.004667540 RMS 0.001465154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005029540 RMS 0.000794388 Search for a local minimum. Step number 17 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 DE= -1.23D-03 DEPred=-1.21D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.20D-01 DXNew= 3.7484D+00 1.5589D+00 Trust test= 1.01D+00 RLast= 5.20D-01 DXMaxT set to 2.23D+00 ITU= 1 1 1 1 1 1 1 1 1 1 -1 1 1 0 0 1 0 Eigenvalues --- 0.00175 0.00227 0.00285 0.00301 0.00353 Eigenvalues --- 0.00425 0.00437 0.00523 0.00820 0.01026 Eigenvalues --- 0.01044 0.01094 0.01264 0.01552 0.01695 Eigenvalues --- 0.02037 0.03007 0.03088 0.03315 0.03440 Eigenvalues --- 0.03505 0.03530 0.03608 0.03696 0.03856 Eigenvalues --- 0.04226 0.04541 0.04734 0.04748 0.04832 Eigenvalues --- 0.04939 0.04952 0.05164 0.05188 0.05275 Eigenvalues --- 0.05315 0.05439 0.05516 0.05570 0.05604 Eigenvalues --- 0.05659 0.05845 0.05917 0.06198 0.06256 Eigenvalues --- 0.06831 0.06913 0.07029 0.07285 0.07969 Eigenvalues --- 0.08365 0.08407 0.08466 0.08519 0.08568 Eigenvalues --- 0.08612 0.08645 0.08813 0.09396 0.09559 Eigenvalues --- 0.10819 0.11069 0.11644 0.11980 0.12515 Eigenvalues --- 0.12678 0.15123 0.15986 0.15996 0.16005 Eigenvalues --- 0.16011 0.16059 0.16115 0.17071 0.17614 Eigenvalues --- 0.19388 0.20379 0.21701 0.21833 0.22066 Eigenvalues --- 0.22388 0.22620 0.23389 0.23575 0.24683 Eigenvalues --- 0.25731 0.27650 0.27771 0.27872 0.27930 Eigenvalues --- 0.28029 0.28086 0.28336 0.28832 0.29043 Eigenvalues --- 0.29190 0.29826 0.30178 0.31875 0.31894 Eigenvalues --- 0.31909 0.31944 0.31980 0.31996 0.32003 Eigenvalues --- 0.32009 0.32030 0.32045 0.32057 0.32076 Eigenvalues --- 0.32082 0.32103 0.32117 0.32138 0.32163 Eigenvalues --- 0.32189 0.32214 0.32246 0.32289 0.32325 Eigenvalues --- 0.32439 0.32538 0.32672 0.35595 0.36030 Eigenvalues --- 0.36308 0.37494 0.37776 0.44531 0.45756 Eigenvalues --- 0.78231 0.95293 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 RFO step: Lambda=-1.53721755D-03. DidBck=F Rises=F RFO-DIIS coefs: 1.55775 -0.52407 -0.03368 Iteration 1 RMS(Cart)= 0.05003206 RMS(Int)= 0.00337954 Iteration 2 RMS(Cart)= 0.00698767 RMS(Int)= 0.00035270 Iteration 3 RMS(Cart)= 0.00016267 RMS(Int)= 0.00034021 Iteration 4 RMS(Cart)= 0.00000028 RMS(Int)= 0.00034021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89879 -0.00028 0.00010 -0.00134 -0.00124 2.89754 R2 2.06814 -0.00010 -0.00020 0.00017 -0.00003 2.06811 R3 2.06947 -0.00026 -0.00040 0.00010 -0.00030 2.06917 R4 2.07115 0.00005 -0.00017 0.00049 0.00032 2.07147 R5 2.90968 -0.00018 0.00390 -0.00098 0.00292 2.91260 R6 2.07388 0.00031 -0.00018 0.00116 0.00098 2.07486 R7 2.06999 0.00049 -0.00142 0.00171 0.00029 2.07029 R8 2.94137 0.00253 -0.00177 0.00437 0.00217 2.94354 R9 2.07273 -0.00023 0.00061 -0.00106 -0.00045 2.07228 R10 2.79991 0.00091 -0.00549 0.00181 -0.00383 2.79607 R11 2.93351 0.00238 -0.00889 0.00514 -0.00409 2.92942 R12 2.07494 -0.00110 0.00058 -0.00295 -0.00238 2.07257 R13 2.06561 0.00171 -0.00148 0.00496 0.00348 2.06909 R14 2.90830 0.00008 0.00140 0.00150 0.00291 2.91121 R15 2.05646 0.00080 -0.00089 0.00314 0.00226 2.05871 R16 2.81076 0.00109 0.00324 0.00028 0.00315 2.81391 R17 2.89967 -0.00171 0.00084 -0.00502 -0.00418 2.89550 R18 2.07500 -0.00034 0.00005 -0.00061 -0.00056 2.07444 R19 2.07062 0.00104 -0.00113 0.00315 0.00203 2.07265 R20 2.06688 0.00009 -0.00065 0.00071 0.00006 2.06694 R21 2.07182 -0.00034 -0.00017 -0.00050 -0.00067 2.07115 R22 2.07119 0.00021 -0.00045 0.00064 0.00019 2.07137 R23 2.49777 -0.00006 -0.00456 0.00134 -0.00325 2.49452 R24 2.81612 -0.00042 0.00361 -0.00374 -0.00014 2.81598 R25 2.84181 0.00028 -0.00002 0.00223 0.00226 2.84407 R26 2.42259 0.00378 0.00578 0.00019 0.00620 2.42879 R27 2.90775 0.00002 0.00043 0.00106 0.00154 2.90930 R28 2.07434 0.00028 -0.00054 0.00092 0.00039 2.07473 R29 2.06368 0.00014 -0.00064 0.00111 0.00047 2.06415 R30 2.91048 -0.00025 -0.00030 0.00055 0.00008 2.91056 R31 2.06163 0.00027 -0.00053 0.00126 0.00074 2.06236 R32 2.06613 0.00037 -0.00084 0.00136 0.00052 2.06665 R33 2.06519 0.00087 -0.00065 0.00265 0.00200 2.06720 R34 2.06344 0.00056 -0.00120 0.00216 0.00096 2.06440 R35 1.96480 0.00503 -0.03512 0.07811 0.04343 2.00823 R36 2.54141 -0.00179 0.00615 -0.00529 0.00118 2.54259 R37 2.79106 0.00008 0.00244 0.00208 0.00442 2.79549 R38 2.86194 -0.00013 0.00407 -0.00248 0.00175 2.86369 R39 2.36244 0.00497 -0.00389 0.01230 0.00875 2.37119 R40 2.90880 -0.00031 -0.00126 -0.00008 -0.00142 2.90738 R41 2.07478 -0.00010 -0.00146 -0.00041 -0.00187 2.07291 R42 2.06591 0.00040 -0.00014 0.00191 0.00176 2.06767 R43 2.91844 -0.00039 -0.00298 -0.00179 -0.00486 2.91358 R44 2.06237 0.00047 -0.00024 0.00175 0.00151 2.06388 R45 2.06535 0.00029 -0.00040 0.00119 0.00079 2.06614 R46 2.07694 -0.00046 0.00030 -0.00110 -0.00080 2.07614 R47 2.05851 0.00065 -0.00121 0.00205 0.00084 2.05935 R48 2.71889 0.00407 0.09384 -0.02738 0.06692 2.78581 A1 1.92588 0.00015 -0.00136 0.00045 -0.00091 1.92497 A2 1.97235 -0.00035 0.00208 -0.00282 -0.00074 1.97161 A3 1.93111 0.00034 -0.00136 0.00226 0.00090 1.93200 A4 1.87846 0.00003 0.00068 -0.00010 0.00058 1.87904 A5 1.87921 -0.00016 0.00027 0.00017 0.00044 1.87966 A6 1.87333 -0.00001 -0.00030 0.00010 -0.00020 1.87314 A7 1.99504 -0.00015 0.00238 -0.00104 0.00133 1.99637 A8 1.93656 0.00004 -0.00052 0.00280 0.00227 1.93883 A9 1.89301 0.00015 -0.00105 0.00043 -0.00063 1.89237 A10 1.91533 0.00047 -0.00560 0.00529 -0.00031 1.91501 A11 1.86798 -0.00033 0.00242 -0.00535 -0.00294 1.86505 A12 1.84871 -0.00020 0.00264 -0.00269 -0.00004 1.84867 A13 1.95747 0.00140 -0.00766 0.01550 0.00805 1.96552 A14 1.87587 -0.00081 0.00034 -0.00244 -0.00196 1.87391 A15 1.94525 0.00019 -0.00374 0.00717 0.00336 1.94861 A16 1.89989 -0.00040 0.00260 -0.00841 -0.00623 1.89366 A17 1.95333 -0.00131 0.00863 -0.01605 -0.00715 1.94618 A18 1.82500 0.00087 0.00035 0.00331 0.00341 1.82840 A19 1.97736 0.00049 -0.00155 -0.01066 -0.01447 1.96289 A20 1.90579 0.00036 0.00107 0.00031 0.00220 1.90800 A21 1.89436 -0.00020 -0.00230 0.01004 0.00830 1.90266 A22 1.92552 -0.00010 0.00450 -0.00069 0.00436 1.92988 A23 1.90169 -0.00047 -0.00023 0.00437 0.00493 1.90662 A24 1.85484 -0.00012 -0.00159 -0.00268 -0.00463 1.85020 A25 1.96646 -0.00076 0.00500 -0.00228 0.00283 1.96929 A26 1.89715 -0.00002 -0.00122 -0.00296 -0.00457 1.89258 A27 1.95378 0.00040 -0.00146 -0.00534 -0.00622 1.94756 A28 1.87313 0.00026 -0.00087 0.00194 0.00121 1.87434 A29 1.93632 -0.00048 -0.00103 0.00538 0.00392 1.94024 A30 1.82955 0.00070 -0.00085 0.00381 0.00289 1.83244 A31 1.99875 -0.00086 0.00186 -0.00204 -0.00017 1.99858 A32 1.91836 0.00074 -0.00131 0.00312 0.00180 1.92016 A33 1.84954 0.00039 -0.00324 0.00240 -0.00084 1.84869 A34 1.94104 -0.00029 0.00180 -0.00381 -0.00201 1.93903 A35 1.90247 0.00041 -0.00066 0.00307 0.00241 1.90488 A36 1.84500 -0.00032 0.00129 -0.00247 -0.00119 1.84381 A37 1.93115 -0.00035 -0.00028 -0.00321 -0.00349 1.92766 A38 1.93567 0.00029 -0.00135 0.00337 0.00202 1.93769 A39 1.96215 -0.00026 0.00013 -0.00166 -0.00153 1.96061 A40 1.87869 0.00011 0.00079 0.00093 0.00172 1.88040 A41 1.87583 0.00013 0.00060 -0.00121 -0.00061 1.87522 A42 1.87699 0.00010 0.00021 0.00188 0.00209 1.87908 A43 2.21171 0.00081 0.00415 -0.00885 -0.00475 2.20696 A44 2.12777 -0.00124 -0.00162 0.00396 0.00207 2.12984 A45 1.94333 0.00042 -0.00222 0.00411 0.00193 1.94526 A46 1.94895 -0.00053 0.00296 -0.00188 0.00089 1.94984 A47 2.25828 -0.00215 0.00808 -0.01638 -0.00770 2.25057 A48 2.07569 0.00268 -0.01114 0.01845 0.00688 2.08258 A49 1.79421 0.00022 -0.00041 0.00198 0.00156 1.79577 A50 1.88534 -0.00015 0.00022 -0.00223 -0.00201 1.88333 A51 1.93854 -0.00018 -0.00092 -0.00123 -0.00215 1.93640 A52 1.96649 -0.00005 0.00135 -0.00021 0.00134 1.96784 A53 2.00424 0.00014 -0.00036 0.00191 0.00136 2.00560 A54 1.87222 -0.00000 0.00010 -0.00046 -0.00037 1.87185 A55 1.80965 -0.00013 -0.00057 0.00190 0.00127 1.81092 A56 1.96592 0.00063 -0.00160 0.00648 0.00492 1.97085 A57 1.92687 -0.00034 0.00183 -0.00464 -0.00281 1.92406 A58 1.95618 -0.00030 -0.00023 -0.00253 -0.00275 1.95343 A59 1.92161 0.00020 0.00031 -0.00022 0.00011 1.92172 A60 1.88354 -0.00006 0.00030 -0.00108 -0.00079 1.88276 A61 1.81509 0.00004 0.00155 -0.00170 -0.00014 1.81495 A62 1.89526 0.00047 -0.00384 0.00599 0.00213 1.89739 A63 1.91128 -0.00027 -0.00066 -0.00007 -0.00074 1.91054 A64 1.96595 -0.00022 0.00053 -0.00101 -0.00065 1.96530 A65 1.97788 0.00019 0.00117 0.00034 0.00167 1.97955 A66 1.89530 -0.00018 0.00095 -0.00305 -0.00210 1.89319 A67 2.10203 -0.00002 -0.01481 -0.01584 -0.02918 2.07285 A68 2.10602 0.00134 -0.00371 0.00747 0.00365 2.10967 A69 2.18397 -0.00069 0.00716 -0.00016 0.00762 2.19159 A70 1.96099 -0.00056 -0.00495 -0.00338 -0.00887 1.95212 A71 1.92464 0.00047 -0.00270 0.00315 -0.00002 1.92462 A72 2.15690 -0.00144 0.00148 -0.00265 -0.00084 2.15606 A73 2.20124 0.00097 0.00175 -0.00043 0.00118 2.20242 A74 1.81007 0.00033 -0.00345 0.00028 -0.00353 1.80654 A75 1.89737 -0.00020 0.00785 -0.00257 0.00535 1.90272 A76 1.91740 0.00021 -0.00741 0.00453 -0.00277 1.91463 A77 1.98548 -0.00088 0.00414 -0.00952 -0.00554 1.97994 A78 1.98983 0.00030 -0.00135 0.00607 0.00497 1.99480 A79 1.86200 0.00025 0.00032 0.00123 0.00154 1.86354 A80 1.82279 -0.00079 -0.00317 -0.00195 -0.00593 1.81685 A81 1.97250 0.00023 0.00395 0.00421 0.00836 1.98085 A82 1.92301 0.00035 -0.00172 -0.00204 -0.00356 1.91945 A83 1.93940 0.00082 -0.00212 0.00761 0.00579 1.94519 A84 1.92659 -0.00051 0.00181 -0.00923 -0.00728 1.91930 A85 1.87993 -0.00012 0.00118 0.00091 0.00197 1.88191 A86 1.80123 0.00083 -0.00438 0.00179 -0.00352 1.79771 A87 1.92398 -0.00103 0.00322 -0.00792 -0.00442 1.91956 A88 1.93387 0.00030 0.00112 0.00206 0.00345 1.93732 A89 1.95455 0.00027 -0.00458 0.00347 -0.00081 1.95374 A90 1.96667 -0.00060 0.00408 -0.00126 0.00300 1.96967 A91 1.88344 0.00021 0.00054 0.00157 0.00197 1.88542 A92 2.12488 -0.00060 0.03724 0.00117 0.03661 2.16149 A93 3.00341 0.00111 0.01373 0.02633 0.03885 3.04226 D1 3.11590 -0.00023 -0.00279 -0.00092 -0.00371 3.11219 D2 -0.99016 0.00032 -0.00890 0.00767 -0.00123 -0.99140 D3 1.03355 0.00018 -0.00662 0.00623 -0.00039 1.03316 D4 -1.06323 -0.00032 -0.00147 -0.00265 -0.00412 -1.06735 D5 1.11390 0.00022 -0.00758 0.00593 -0.00164 1.11225 D6 3.13761 0.00009 -0.00530 0.00450 -0.00080 3.13681 D7 1.03798 -0.00033 -0.00139 -0.00285 -0.00424 1.03373 D8 -3.06809 0.00021 -0.00750 0.00574 -0.00177 -3.06985 D9 -1.04437 0.00008 -0.00522 0.00430 -0.00092 -1.04530 D10 -2.94718 0.00021 -0.00874 0.01684 0.00838 -2.93880 D11 -0.85963 0.00002 -0.00989 0.01409 0.00419 -0.85544 D12 1.13036 0.00070 -0.01123 0.02038 0.00889 1.13925 D13 1.14766 -0.00011 -0.00532 0.00962 0.00458 1.15224 D14 -3.04798 -0.00030 -0.00646 0.00688 0.00039 -3.04758 D15 -1.05798 0.00039 -0.00780 0.01316 0.00509 -1.05289 D16 -0.85080 0.00007 -0.00693 0.01299 0.00635 -0.84445 D17 1.23675 -0.00011 -0.00808 0.01025 0.00216 1.23891 D18 -3.05644 0.00057 -0.00942 0.01654 0.00686 -3.04958 D19 2.38476 -0.00063 -0.03705 0.00770 -0.02930 2.35546 D20 -1.74490 -0.00015 -0.03152 -0.00044 -0.03213 -1.77703 D21 0.27008 -0.00021 -0.03409 0.00202 -0.03189 0.23818 D22 0.31132 -0.00022 -0.03447 0.00671 -0.02771 0.28361 D23 2.46484 0.00026 -0.02894 -0.00143 -0.03053 2.43431 D24 -1.80337 0.00019 -0.03151 0.00103 -0.03030 -1.83367 D25 -1.69717 -0.00030 -0.04120 0.01683 -0.02412 -1.72129 D26 0.45636 0.00018 -0.03567 0.00870 -0.02695 0.42941 D27 2.47133 0.00012 -0.03824 0.01116 -0.02671 2.44462 D28 -2.86622 0.00138 -0.02100 0.02915 0.00801 -2.85821 D29 0.56643 0.00105 -0.01335 0.01225 -0.00143 0.56500 D30 1.20906 0.00038 -0.01465 0.01542 0.00025 1.20931 D31 -1.64148 0.00006 -0.00701 -0.00148 -0.00918 -1.65066 D32 -0.84478 0.00101 -0.02220 0.03158 0.00925 -0.83553 D33 2.58787 0.00069 -0.01455 0.01468 -0.00019 2.58768 D34 -1.69241 0.00078 0.02971 0.02774 0.05757 -1.63484 D35 0.38136 0.00063 0.03089 0.02679 0.05779 0.43914 D36 2.39398 0.00170 0.02828 0.02662 0.05507 2.44905 D37 2.44813 0.00004 0.02606 0.03550 0.06181 2.50994 D38 -1.76128 -0.00011 0.02724 0.03455 0.06202 -1.69926 D39 0.25134 0.00096 0.02463 0.03438 0.05930 0.31065 D40 0.41815 0.00052 0.02558 0.03658 0.06204 0.48018 D41 2.49191 0.00037 0.02676 0.03563 0.06225 2.55416 D42 -1.77865 0.00144 0.02415 0.03546 0.05953 -1.71912 D43 2.93507 0.00052 -0.02046 0.04154 0.02080 2.95587 D44 -1.14843 0.00008 -0.01768 0.03741 0.01945 -1.12898 D45 0.83742 0.00025 -0.01850 0.03726 0.01848 0.85590 D46 0.84734 0.00082 -0.02136 0.04528 0.02397 0.87131 D47 3.04702 0.00037 -0.01857 0.04115 0.02262 3.06965 D48 -1.25031 0.00055 -0.01939 0.04100 0.02165 -1.22866 D49 -1.14193 0.00009 -0.01933 0.03693 0.01784 -1.12410 D50 1.05776 -0.00036 -0.01654 0.03279 0.01649 1.07424 D51 3.04361 -0.00019 -0.01736 0.03264 0.01551 3.05912 D52 -1.74113 -0.00114 0.02803 -0.06207 -0.03360 -1.77473 D53 1.43240 -0.00063 0.01834 -0.02901 -0.01011 1.42229 D54 2.32887 -0.00007 0.02333 -0.05913 -0.03559 2.29328 D55 -0.78079 0.00045 0.01364 -0.02607 -0.01210 -0.79289 D56 0.31237 -0.00054 0.02532 -0.06606 -0.04050 0.27187 D57 -2.79729 -0.00002 0.01562 -0.03300 -0.01701 -2.81430 D58 -3.11814 -0.00012 -0.00715 0.00947 0.00233 -3.11581 D59 -1.03456 -0.00003 -0.00722 0.01073 0.00351 -1.03106 D60 1.06756 0.00013 -0.00781 0.01437 0.00656 1.07412 D61 0.97720 -0.00020 -0.00835 0.01004 0.00169 0.97889 D62 3.06078 -0.00011 -0.00842 0.01129 0.00287 3.06365 D63 -1.12028 0.00005 -0.00901 0.01493 0.00592 -1.11436 D64 -1.05017 0.00011 -0.01054 0.01338 0.00284 -1.04733 D65 1.03340 0.00020 -0.01061 0.01464 0.00402 1.03743 D66 3.13553 0.00036 -0.01120 0.01828 0.00707 -3.14058 D67 -3.04986 0.00028 -0.00500 0.00904 0.00435 -3.04551 D68 0.06610 0.00052 -0.01080 0.01857 0.00827 0.07437 D69 0.06263 -0.00021 0.00383 -0.02106 -0.01702 0.04561 D70 -3.10460 0.00003 -0.00197 -0.01154 -0.01311 -3.11770 D71 -2.94554 -0.00029 0.00396 -0.01619 -0.01264 -2.95818 D72 1.24046 -0.00027 0.00437 -0.01701 -0.01284 1.22762 D73 -0.82647 -0.00018 0.00587 -0.01679 -0.01113 -0.83760 D74 0.22354 0.00014 -0.00455 0.01249 0.00777 0.23131 D75 -1.87364 0.00016 -0.00414 0.01167 0.00757 -1.86607 D76 2.34260 0.00025 -0.00264 0.01188 0.00929 2.35189 D77 -0.32029 0.00019 -0.00129 0.02032 0.01886 -0.30143 D78 1.76212 0.00018 0.00015 0.02008 0.02028 1.78240 D79 -2.47237 -0.00002 -0.00012 0.01747 0.01741 -2.45496 D80 2.84393 0.00005 0.00366 0.01244 0.01560 2.85953 D81 -1.35684 0.00004 0.00509 0.01220 0.01702 -1.33982 D82 0.69185 -0.00016 0.00482 0.00960 0.01416 0.70601 D83 0.19091 0.00066 0.00538 0.01891 0.02512 0.21603 D84 -2.97790 0.00088 -0.00065 0.02873 0.02919 -2.94870 D85 0.43016 -0.00006 -0.00218 -0.01079 -0.01291 0.41725 D86 2.54870 -0.00017 -0.00369 -0.00914 -0.01277 2.53593 D87 -1.62759 -0.00007 -0.00310 -0.00939 -0.01242 -1.64001 D88 -1.59483 0.00001 -0.00283 -0.00920 -0.01206 -1.60690 D89 0.52370 -0.00010 -0.00434 -0.00756 -0.01192 0.51179 D90 2.63060 0.00000 -0.00374 -0.00780 -0.01157 2.61903 D91 2.53776 -0.00005 -0.00379 -0.00993 -0.01376 2.52400 D92 -1.62689 -0.00016 -0.00530 -0.00828 -0.01361 -1.64050 D93 0.48001 -0.00006 -0.00471 -0.00853 -0.01326 0.46674 D94 -0.40232 0.00002 0.00370 0.00047 0.00426 -0.39806 D95 1.64642 0.00049 0.00031 0.00610 0.00640 1.65282 D96 -2.47636 0.00022 0.00292 0.00146 0.00437 -2.47199 D97 -2.52738 -0.00050 0.00611 -0.00717 -0.00098 -2.52837 D98 -0.47864 -0.00003 0.00272 -0.00155 0.00115 -0.47749 D99 1.68177 -0.00029 0.00533 -0.00619 -0.00088 1.68089 D100 1.65908 -0.00036 0.00567 -0.00399 0.00174 1.66082 D101 -2.57537 0.00011 0.00227 0.00163 0.00387 -2.57149 D102 -0.41496 -0.00015 0.00489 -0.00301 0.00184 -0.41311 D103 0.84154 -0.00044 0.07955 0.05618 0.13484 0.97638 D104 -2.99866 -0.00041 -0.01166 -0.02042 -0.03255 -3.03121 D105 0.11413 -0.00020 0.00186 -0.01796 -0.01678 0.09735 D106 -0.11363 -0.00020 -0.01660 -0.00528 -0.02201 -0.13564 D107 2.99916 0.00001 -0.00308 -0.00282 -0.00624 2.99292 D108 -3.06783 0.00048 0.02960 0.02104 0.05084 -3.01699 D109 1.12517 0.00019 0.03585 0.01979 0.05584 1.18101 D110 -0.95855 0.00040 0.03243 0.02163 0.05405 -0.90451 D111 0.34392 -0.00010 0.03670 0.00381 0.04058 0.38450 D112 -1.74626 -0.00039 0.04295 0.00256 0.04558 -1.70069 D113 2.45321 -0.00018 0.03953 0.00439 0.04378 2.49699 D114 -0.16850 0.00054 -0.01071 0.00484 -0.00553 -0.17403 D115 1.94971 -0.00042 -0.00393 -0.00737 -0.01129 1.93842 D116 -2.30192 -0.00012 -0.00312 -0.00483 -0.00793 -2.30985 D117 3.00280 0.00037 -0.02464 0.00235 -0.02178 2.98102 D118 -1.16217 -0.00058 -0.01786 -0.00986 -0.02754 -1.18971 D119 0.86939 -0.00028 -0.01705 -0.00733 -0.02418 0.84521 D120 -1.89063 0.00054 0.03532 0.02260 0.05704 -1.83360 D121 1.21751 0.00076 0.05089 0.02551 0.07534 1.29285 D122 0.36331 -0.00079 0.03241 -0.00276 0.02953 0.39285 D123 2.47350 -0.00018 0.02997 0.00759 0.03737 2.51088 D124 -1.70568 0.00008 0.03293 0.01017 0.04304 -1.66264 D125 -1.69471 -0.00030 0.02303 0.00502 0.02810 -1.66661 D126 0.41548 0.00031 0.02059 0.01537 0.03594 0.45142 D127 2.51949 0.00057 0.02355 0.01795 0.04161 2.56109 D128 2.44786 -0.00017 0.02034 0.00616 0.02650 2.47436 D129 -1.72514 0.00045 0.01790 0.01651 0.03434 -1.69080 D130 0.37886 0.00070 0.02086 0.01909 0.04001 0.41887 D131 -0.42337 0.00056 -0.04149 -0.00041 -0.04203 -0.46540 D132 1.64566 -0.00003 -0.04255 -0.00704 -0.04970 1.59596 D133 -2.51018 0.00000 -0.04223 -0.00333 -0.04551 -2.55569 D134 -2.55542 0.00032 -0.04312 -0.00845 -0.05159 -2.60701 D135 -0.48640 -0.00027 -0.04417 -0.01507 -0.05925 -0.54565 D136 1.64095 -0.00024 -0.04386 -0.01137 -0.05506 1.58589 D137 1.64319 0.00028 -0.04440 -0.00846 -0.05300 1.59019 D138 -2.57097 -0.00032 -0.04546 -0.01509 -0.06067 -2.63164 D139 -0.44363 -0.00028 -0.04514 -0.01138 -0.05648 -0.50010 D140 0.59148 -0.00094 -0.08993 -0.09667 -0.18774 0.40374 Item Value Threshold Converged? Maximum Force 0.005030 0.000450 NO RMS Force 0.000794 0.000300 NO Maximum Displacement 0.300817 0.001800 NO RMS Displacement 0.056987 0.001200 NO Predicted change in Energy=-8.875157D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.402948 -0.625937 0.680339 2 6 0 -0.054206 0.189181 1.931343 3 6 0 1.456441 0.400210 2.152622 4 6 0 1.780777 0.972988 3.564365 5 6 0 2.969356 0.243222 4.240963 6 6 0 2.519074 -0.910499 5.157184 7 6 0 3.654874 -1.817395 5.642187 8 1 0 3.259396 -2.625816 6.263801 9 1 0 4.182016 -2.273705 4.796531 10 1 0 4.394748 -1.274136 6.241307 11 1 0 1.940641 -0.515317 6.002344 12 1 0 1.811370 -1.505003 4.566686 13 1 0 3.598522 -0.186081 3.462056 14 7 0 3.853377 1.194647 4.969377 15 6 0 5.015145 1.662176 4.551976 16 6 0 5.690354 2.497748 5.606010 17 6 0 4.539748 2.822628 6.575920 18 6 0 3.528236 1.685718 6.338205 19 1 0 3.649888 0.860030 7.045372 20 1 0 2.487667 2.016941 6.368524 21 1 0 4.862330 2.869877 7.617441 22 1 0 4.089676 3.785904 6.319895 23 1 0 6.476185 1.886647 6.069053 24 1 0 6.177100 3.368672 5.161383 25 8 0 5.603829 1.474381 3.424998 26 1 0 1.984727 2.047456 3.481932 27 1 0 0.893093 0.881935 4.198849 28 1 0 1.941505 -0.578353 2.054318 29 7 0 2.054788 1.226866 1.081224 30 6 0 3.387530 1.263379 0.900169 31 6 0 3.746699 2.295334 -0.149835 32 6 0 2.384952 2.687304 -0.749035 33 6 0 1.369882 2.315434 0.350282 34 1 0 1.172596 3.156927 1.028510 35 1 0 0.415777 1.975711 -0.052025 36 1 0 2.314859 3.743878 -1.016529 37 1 0 2.190687 2.100177 -1.650684 38 1 0 4.267506 3.130947 0.333680 39 1 0 4.446952 1.860878 -0.869619 40 8 0 4.193590 0.542948 1.537127 41 1 0 -0.567067 1.159996 1.925936 42 1 0 -0.432325 -0.345566 2.809579 43 1 0 -1.486442 -0.760127 0.604616 44 1 0 -0.061157 -0.153460 -0.246417 45 1 0 0.053649 -1.621404 0.726857 46 1 0 5.053624 1.038770 2.626957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533313 0.000000 3 C 2.584168 1.541283 0.000000 4 C 3.955100 2.578425 1.557654 0.000000 5 C 4.980553 3.805153 2.583548 1.550182 0.000000 6 C 5.353628 4.270494 3.445946 2.574817 1.540548 7 C 6.519619 5.617293 4.682728 3.951687 2.584474 8 H 6.970460 6.137943 5.413803 4.735468 3.522410 9 H 6.378092 5.676326 4.644226 4.221990 2.848529 10 H 7.373086 6.364768 5.306074 4.364451 2.887125 11 H 5.816217 4.587895 3.986603 2.860831 2.176258 12 H 4.558470 3.646322 3.095725 2.673205 2.122102 13 H 4.893177 3.978232 2.578152 2.158265 1.089425 14 N 6.310838 5.050725 3.782928 2.513736 1.489058 15 C 7.041361 5.893705 4.473682 3.451304 2.509067 16 C 8.434925 7.199488 5.852484 4.666690 3.788149 17 C 8.430938 7.043547 5.911045 4.483587 3.817263 18 C 7.267008 5.873154 4.843962 3.354964 2.606064 19 H 7.690723 6.350090 5.381602 3.952689 2.950981 20 H 6.906223 5.430507 4.631531 3.074548 2.811516 21 H 9.384415 7.980612 6.896635 5.433377 4.677956 22 H 8.452964 7.026206 5.980219 4.564697 4.257661 23 H 9.092513 7.915052 6.538024 5.399546 4.282594 24 H 8.906946 7.705291 6.336327 5.255229 4.572225 25 O 6.930069 5.991336 4.469185 3.858309 3.020265 26 H 4.549390 3.164611 2.181644 1.096755 2.191091 27 H 4.041449 2.553207 2.176342 1.094917 2.172693 28 H 2.717819 2.141750 1.096602 2.170883 2.552034 29 N 3.103877 2.499470 1.479619 2.511080 3.433356 30 C 4.240939 3.750036 2.458212 3.124728 3.518024 31 C 5.142235 4.818097 3.760064 4.405533 4.908617 32 C 4.559941 4.401652 3.809534 4.680740 5.587051 33 C 3.450149 3.008112 2.631351 3.507324 4.689326 34 H 4.112617 3.335816 2.990599 3.401474 4.694451 35 H 2.824047 2.710411 2.902698 3.993363 5.286968 36 H 5.418590 5.190211 4.686204 5.380303 6.350132 37 H 4.426321 4.639222 4.230147 5.351198 6.226244 38 H 6.003956 5.466599 4.320597 4.612800 5.029016 39 H 5.666405 5.558811 4.495625 5.249481 5.560409 40 O 4.819600 4.280693 2.809127 3.180612 2.983171 41 H 2.183576 1.097970 2.173303 2.869110 4.325056 42 H 2.147821 1.095549 2.134294 2.684420 3.737240 43 H 1.094395 2.170873 3.521827 4.736931 5.838138 44 H 1.094958 2.204561 2.892238 4.379915 5.429359 45 H 1.096174 2.177300 2.843863 4.214889 4.932253 46 H 6.027831 5.224520 3.684084 3.405083 2.753558 6 7 8 9 10 6 C 0.000000 7 C 1.532230 0.000000 8 H 2.171402 1.093778 0.000000 9 H 2.180315 1.096007 1.768641 0.000000 10 H 2.196749 1.096124 1.765381 1.769681 0.000000 11 H 1.097747 2.182593 2.502334 3.093489 2.579835 12 H 1.096799 2.157035 2.496638 2.502737 3.087312 13 H 2.136223 2.723478 3.730561 2.545478 3.089024 14 N 2.499456 3.092648 4.077289 3.488172 2.829448 15 C 3.635286 3.891826 4.939623 4.030517 3.443931 16 C 4.677030 4.771262 5.709041 5.069231 4.038478 17 C 4.475732 4.815046 5.605556 5.409880 4.112963 18 C 3.025486 3.573833 4.320548 4.298979 3.085607 19 H 2.824671 3.022839 3.593669 3.893680 2.399167 20 H 3.168318 4.073336 4.707624 4.873564 3.805828 21 H 5.082810 5.227819 5.882549 5.905658 4.391494 22 H 5.086737 5.660856 6.465497 6.248842 5.069837 23 H 4.930949 4.675675 5.545086 4.918440 3.788483 24 H 5.629608 5.786889 6.757382 5.995823 5.089074 25 O 4.266596 4.421554 5.510606 4.236839 4.116772 26 H 3.441147 4.732142 5.585968 5.022816 4.945232 27 H 2.602891 4.122747 4.708262 4.596988 4.591499 28 H 3.173592 4.164573 4.862992 3.926046 4.902386 29 N 4.625726 5.712284 6.569120 5.530154 6.193293 30 C 4.858204 5.661218 6.626523 5.322012 5.998435 31 C 6.320512 7.104258 8.098759 6.747751 7.348998 32 C 6.917052 7.921663 8.841592 7.654694 8.282340 33 C 5.901999 7.092653 7.934476 6.981219 7.532529 34 H 5.950034 7.224375 8.074844 7.262668 7.562395 35 H 6.315848 7.569905 8.315640 7.466631 8.124022 36 H 7.734317 8.778490 9.719483 8.572586 9.065460 37 H 7.451113 8.406973 9.279883 8.041319 8.861568 38 H 6.531194 7.282970 8.326039 7.009608 7.370278 39 H 6.907938 7.520685 8.510369 7.019275 7.771506 40 O 4.245153 4.765810 5.766734 4.307827 5.046935 41 H 4.924650 6.363974 6.913122 6.525673 7.011920 42 H 3.813287 5.186053 5.546169 5.381249 5.994967 43 H 6.065694 7.275168 7.617752 7.210720 8.162406 44 H 6.035694 7.159136 7.715021 6.923241 7.949941 45 H 5.119718 6.096533 6.476373 5.833623 7.026727 46 H 4.077455 4.382441 5.465809 4.054533 4.341333 11 12 13 14 15 11 H 0.000000 12 H 1.748515 0.000000 13 H 3.051234 2.480660 0.000000 14 N 2.765783 3.408822 2.059946 0.000000 15 C 4.037031 4.505043 2.571148 1.320043 0.000000 16 C 4.826591 5.669984 4.021845 2.340482 1.505016 17 C 4.269218 5.496313 4.431070 2.387971 2.380967 18 C 2.734559 4.033189 3.432318 1.490153 2.324235 19 H 2.429200 3.888112 3.733248 2.112612 2.953708 20 H 2.616420 4.013488 3.812462 2.121071 3.132707 21 H 4.754402 6.144513 5.310679 3.291902 3.298328 22 H 4.818681 6.021471 4.917839 2.931612 2.914147 23 H 5.132742 5.959941 4.401543 2.926990 2.118147 24 H 5.808629 6.570082 4.708827 3.187937 2.152590 25 O 4.901077 4.956100 2.603798 2.351051 1.285260 26 H 3.594750 3.718428 2.755616 2.536066 3.236799 27 H 2.510432 2.583797 3.000479 3.074864 4.210083 28 H 3.948530 2.680972 2.209369 3.911056 4.550333 29 N 5.221652 4.435178 3.169842 4.284121 4.582502 30 C 5.593697 4.857115 2.951054 4.096364 4.017943 31 C 7.000779 6.358744 4.384647 5.237292 4.910893 32 C 7.485674 6.794212 5.240457 6.089708 6.005791 33 C 6.347025 5.706900 4.572478 5.362831 5.600796 34 H 6.230112 5.887301 4.794055 5.154373 5.423493 35 H 6.722040 5.949415 5.210756 6.135278 6.515314 36 H 8.218598 7.679618 6.095088 6.685558 6.529416 37 H 8.091488 7.197006 5.774867 6.885473 6.829524 38 H 7.130448 6.741140 4.608357 5.040878 4.528827 39 H 7.691019 6.915841 4.865520 5.906782 5.454907 40 O 5.112129 4.364321 2.142648 3.510099 3.319177 41 H 5.070737 4.442155 4.639367 5.366942 6.189456 42 H 3.981650 3.076668 4.086428 5.040261 6.061511 43 H 6.398461 5.208493 5.861003 7.168400 7.982471 44 H 6.571541 5.338444 5.210287 6.659240 7.217337 45 H 5.710949 4.224621 4.701871 6.353508 7.073180 46 H 4.847585 4.554727 2.077251 2.636631 2.023811 16 17 18 19 20 16 C 0.000000 17 C 1.539534 0.000000 18 C 2.422861 1.540204 0.000000 19 H 2.986199 2.205454 1.093913 0.000000 20 H 3.327132 2.214313 1.092433 1.774069 0.000000 21 H 2.206798 1.091355 2.195104 2.415939 2.815371 22 H 2.175120 1.093624 2.174012 3.046385 2.387054 23 H 1.097900 2.209697 2.967022 3.161502 4.001866 24 H 1.092302 2.231592 3.351675 4.028585 4.110509 25 O 2.410722 3.588642 3.583228 4.159618 4.320785 26 H 4.294896 4.086782 3.266736 4.108630 2.930238 27 H 5.254015 4.766010 3.488107 3.962713 2.922054 28 H 6.010888 6.225947 5.098570 5.467919 5.064210 29 N 5.941899 6.238042 5.478817 6.184656 5.363501 30 C 5.382528 5.997751 5.456226 6.164012 5.592900 31 C 6.078529 6.792845 6.520277 7.337606 6.644672 32 C 7.165766 7.636519 7.248396 8.105046 7.149796 33 C 6.806055 7.004560 6.396112 7.220862 6.128440 34 H 6.465149 6.497940 5.992191 6.900386 5.616470 35 H 7.752873 7.852010 7.113827 7.878912 6.746694 36 H 7.536897 7.965181 7.733072 8.665629 7.586250 37 H 8.066309 8.585863 8.110682 8.904416 8.025138 38 H 5.497535 6.255776 6.220090 7.112336 6.389693 39 H 6.624607 7.507971 7.268249 8.017736 7.500258 40 O 4.755770 5.541317 4.979856 5.544088 5.331531 41 H 7.381588 7.103961 6.042847 6.639376 5.459153 42 H 7.306959 6.996020 5.680085 6.004987 5.174349 43 H 9.334564 9.209103 8.000199 8.395840 7.531818 44 H 8.623205 8.750412 7.721629 8.244343 7.413811 45 H 8.517393 8.607325 7.382211 7.682062 7.140757 46 H 3.377691 4.363545 4.064322 4.639484 4.641150 21 22 23 24 25 21 H 0.000000 22 H 1.766273 0.000000 23 H 2.443108 3.060314 0.000000 24 H 2.830130 2.423546 1.763438 0.000000 25 O 4.480380 4.002028 2.814604 2.632871 0.000000 26 H 5.104841 3.937899 5.185773 4.705546 3.664636 27 H 5.602993 4.811447 5.973109 5.918705 4.810497 28 H 7.167276 6.469662 6.538933 6.570626 4.416457 29 N 7.300952 6.175202 6.697947 6.182919 4.260309 30 C 7.062408 6.019101 6.053562 5.511071 3.366195 31 C 7.867992 6.648070 6.803799 5.938682 4.111244 32 C 8.727465 7.354100 7.991593 7.055331 5.408780 33 C 8.081843 6.722785 7.678706 6.882249 5.299769 34 H 7.557151 6.074844 7.426220 6.493885 5.311303 35 H 8.910223 7.574675 8.614179 7.893846 6.265533 36 H 9.044275 7.548170 8.424453 7.295498 5.974538 37 H 9.676169 8.365284 8.832068 7.994050 6.148472 38 H 7.312670 6.024563 6.270650 5.197093 3.753161 39 H 8.556915 7.451341 7.229358 6.452894 4.464469 40 O 6.544618 5.779484 5.249201 5.005423 2.533850 41 H 8.049551 6.920081 8.203709 7.799369 6.358143 42 H 7.841427 7.059735 7.958295 7.937950 6.334517 43 H 10.132302 9.188248 10.013437 9.825528 7.951071 44 H 9.758152 8.710020 9.315795 8.975832 6.944150 45 H 9.527600 8.764164 9.060599 9.058838 6.904227 46 H 5.319255 4.702524 3.819764 3.621320 1.062710 26 27 28 29 30 26 H 0.000000 27 H 1.750450 0.000000 28 H 2.989117 2.798325 0.000000 29 N 2.538045 3.344861 2.053913 0.000000 30 C 3.041075 4.153193 2.610560 1.345480 0.000000 31 C 4.044220 5.389973 4.046614 2.349403 1.515401 32 C 4.297751 5.474172 4.326655 2.364685 2.398457 33 C 3.202667 4.134455 3.406537 1.479308 2.340961 34 H 2.812430 3.912129 3.949154 2.122776 2.916835 35 H 3.867248 4.415213 3.645239 2.128704 3.200845 36 H 4.819023 6.116560 5.315183 3.286876 3.313190 37 H 5.137018 6.114320 4.578608 2.871318 2.939305 38 H 4.036895 5.602164 4.704229 3.013381 2.140812 39 H 5.003334 6.267185 4.558126 3.151223 2.147447 40 O 3.305281 4.253582 2.568401 2.291303 1.254779 41 H 3.117750 2.715790 3.054713 2.755383 4.086775 42 H 3.467096 2.278939 2.501935 3.412548 4.563535 43 H 5.311354 4.612706 3.726325 4.088473 5.285597 44 H 4.788555 4.662941 3.079703 2.853971 3.900709 45 H 4.977955 4.361892 2.532609 3.498968 4.412117 46 H 3.341640 4.450333 3.553629 3.379007 2.410003 31 32 33 34 35 31 C 0.000000 32 C 1.538518 0.000000 33 C 2.428946 1.541801 0.000000 34 H 2.959197 2.202276 1.098647 0.000000 35 H 3.347651 2.206771 1.089761 1.770763 0.000000 36 H 2.213505 1.092160 2.191256 2.414842 2.768247 37 H 2.170670 1.093356 2.173459 3.054720 2.391968 38 H 1.096939 2.216551 3.010242 3.172055 4.039697 39 H 1.094164 2.224716 3.341128 4.000505 4.114853 40 O 2.473138 3.618836 3.538875 4.027156 4.341669 41 H 4.919999 4.266446 2.751272 2.796343 2.354507 42 H 5.761660 5.458854 4.046853 4.244459 3.781056 43 H 6.106620 5.357691 4.205039 4.753260 3.396237 44 H 4.528320 3.782329 2.915366 3.755828 2.190576 45 H 5.454176 5.116463 4.168090 4.916857 3.698247 46 H 3.316260 4.608340 4.514762 4.701489 5.437318 36 37 38 39 40 36 H 0.000000 37 H 1.766160 0.000000 38 H 2.451852 3.051780 0.000000 39 H 2.848348 2.399595 1.758751 0.000000 40 O 4.505191 4.074154 2.855081 2.755642 0.000000 41 H 4.862103 4.613173 5.458298 5.783316 4.816200 42 H 6.237762 5.723269 6.348593 6.497095 4.879312 43 H 6.112615 5.175810 6.951387 6.651932 5.901724 44 H 4.629013 3.481616 5.464536 4.976844 4.665714 45 H 6.077722 4.906098 6.363648 5.828905 4.741315 46 H 5.300324 5.255588 3.202235 3.642795 1.474187 41 42 43 44 45 41 H 0.000000 42 H 1.750913 0.000000 43 H 2.505596 2.478888 0.000000 44 H 2.588480 3.084442 1.767411 0.000000 45 H 3.091806 2.490314 1.768791 1.765022 0.000000 46 H 5.665536 5.660863 7.078019 5.986541 5.973831 46 46 H 0.000000 Stoichiometry C15H27N2O2(1+) Framework group C1[X(C15H27N2O2)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.734775 2.423600 -0.002752 2 6 0 -2.468018 2.106854 -0.806523 3 6 0 -1.534793 1.075147 -0.143029 4 6 0 -0.141288 0.996080 -0.834531 5 6 0 1.025673 0.971508 0.185598 6 6 0 1.597362 2.372731 0.473756 7 6 0 2.570299 2.431507 1.655986 8 1 0 2.913989 3.457269 1.817354 9 1 0 2.087739 2.091820 2.579556 10 1 0 3.458120 1.808838 1.496160 11 1 0 2.054020 2.786378 -0.434764 12 1 0 0.732476 3.012423 0.687614 13 1 0 0.651404 0.572456 1.127684 14 7 0 2.099310 0.028351 -0.232793 15 6 0 2.306432 -1.185280 0.243350 16 6 0 3.561210 -1.797386 -0.318729 17 6 0 3.846364 -0.923332 -1.553591 18 6 0 3.137192 0.405830 -1.233226 19 1 0 3.808343 1.142320 -0.781800 20 1 0 2.656714 0.861981 -2.101831 21 1 0 4.912842 -0.782204 -1.737339 22 1 0 3.408905 -1.376953 -2.447387 23 1 0 4.345650 -1.721214 0.445624 24 1 0 3.416916 -2.859293 -0.530052 25 8 0 1.610281 -1.848153 1.096502 26 1 0 -0.106743 0.110821 -1.481056 27 1 0 -0.022669 1.859171 -1.497741 28 1 0 -1.389354 1.387264 0.898109 29 7 0 -2.171434 -0.257375 -0.051665 30 6 0 -1.677224 -1.204050 0.766796 31 6 0 -2.410919 -2.513515 0.558392 32 6 0 -3.597179 -2.121800 -0.339597 33 6 0 -3.137195 -0.817961 -1.021924 34 1 0 -2.636924 -1.010851 -1.980854 35 1 0 -3.956883 -0.123042 -1.202971 36 1 0 -3.858198 -2.886538 -1.074349 37 1 0 -4.482256 -1.930418 0.273134 38 1 0 -1.729263 -3.234723 0.090975 39 1 0 -2.698884 -2.933172 1.526979 40 8 0 -0.731883 -1.003702 1.567210 41 1 0 -2.717558 1.779956 -1.824563 42 1 0 -1.890313 3.030681 -0.920655 43 1 0 -4.331633 3.182299 -0.518346 44 1 0 -4.372955 1.547364 0.151744 45 1 0 -3.477054 2.818255 0.986907 46 1 0 0.642408 -1.492463 1.353518 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5288030 0.2598929 0.2080848 Standard basis: 6-31G(d) (6D, 7F) There are 339 symmetry adapted cartesian basis functions of A symmetry. There are 339 symmetry adapted basis functions of A symmetry. 339 basis functions, 640 primitive gaussians, 339 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1614.7789681549 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 339 RedAO= T EigKep= 2.35D-03 NBF= 339 NBsUse= 339 1.00D-06 EigRej= -1.00D+00 NBFU= 339 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134864/Gau-1891055.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999987 -0.004870 0.001580 0.000386 Ang= -0.59 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -847.646636330 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0098 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 0.000217403 -0.000228341 0.000394656 2 6 0.001752315 0.000319066 -0.001230549 3 6 -0.004419768 -0.001885276 -0.001459974 4 6 -0.000880850 0.001788438 -0.000123280 5 6 0.004416817 -0.001740345 0.001952658 6 6 0.000089290 0.001214995 -0.000745124 7 6 -0.000328323 0.000617938 -0.000510181 8 1 0.000065325 -0.000132756 0.000048343 9 1 0.000066744 -0.000000400 0.000244672 10 1 -0.000003297 0.000030439 0.000174247 11 1 -0.000043141 -0.000243759 0.000002102 12 1 -0.000410534 -0.000425747 0.000139406 13 1 -0.000725673 0.000303246 -0.000131012 14 7 -0.002307942 0.000652686 0.001369383 15 6 0.002511421 0.001582004 0.002420423 16 6 -0.000941946 -0.000506623 0.000034444 17 6 0.000278981 -0.000460593 -0.000079283 18 6 0.000262342 -0.000608623 -0.001177324 19 1 -0.000150599 -0.000043702 0.000310569 20 1 -0.000245687 0.000022558 0.000063830 21 1 -0.000197140 0.000023196 0.000018458 22 1 0.000090572 0.000212125 -0.000152390 23 1 0.000240384 0.000098455 0.000123860 24 1 -0.000030396 0.000006296 -0.000057573 25 8 -0.007627603 -0.005965889 -0.011724841 26 1 0.000619838 -0.000626384 -0.000321173 27 1 -0.000340231 0.000144127 0.000892632 28 1 0.000046914 0.000097241 0.000443280 29 7 0.003914570 0.002910378 0.000864170 30 6 -0.000965924 -0.000285959 -0.000006649 31 6 -0.000033123 -0.003083970 -0.001158913 32 6 -0.000023052 0.001800753 0.000404505 33 6 0.000059075 -0.001247840 0.000155854 34 1 -0.000030566 -0.000382714 0.000378130 35 1 -0.000193078 -0.000030427 -0.000387603 36 1 0.000470395 -0.000156562 -0.000271060 37 1 -0.000488214 -0.000357678 -0.000018507 38 1 -0.000501160 0.000540749 0.000894097 39 1 0.000048926 0.000762478 0.000012902 40 8 0.001293291 0.001179395 -0.001711713 41 1 -0.000595036 -0.000397783 0.000176463 42 1 -0.000010637 0.000161520 0.000697982 43 1 0.000125618 -0.000024474 -0.000195047 44 1 0.000039844 0.000222515 0.000106928 45 1 -0.000149986 0.000000968 -0.000100884 46 1 0.005033845 0.004144280 0.009239089 ------------------------------------------------------------------- Cartesian Forces: Max 0.011724841 RMS 0.001909670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011614931 RMS 0.000856758 Search for a local minimum. Step number 18 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 DE= -5.86D-04 DEPred=-8.88D-04 R= 6.60D-01 TightC=F SS= 1.41D+00 RLast= 4.28D-01 DXNew= 3.7484D+00 1.2853D+00 Trust test= 6.60D-01 RLast= 4.28D-01 DXMaxT set to 2.23D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 0 0 1 0 Eigenvalues --- 0.00133 0.00234 0.00286 0.00301 0.00346 Eigenvalues --- 0.00427 0.00435 0.00516 0.00855 0.00980 Eigenvalues --- 0.01032 0.01152 0.01243 0.01551 0.01630 Eigenvalues --- 0.02106 0.03035 0.03129 0.03189 0.03437 Eigenvalues --- 0.03499 0.03536 0.03604 0.03681 0.03861 Eigenvalues --- 0.04450 0.04706 0.04740 0.04761 0.04865 Eigenvalues --- 0.04929 0.04969 0.05183 0.05188 0.05280 Eigenvalues --- 0.05321 0.05514 0.05525 0.05574 0.05618 Eigenvalues --- 0.05658 0.05869 0.05949 0.06201 0.06528 Eigenvalues --- 0.06797 0.06853 0.06935 0.07357 0.07822 Eigenvalues --- 0.08326 0.08387 0.08428 0.08503 0.08570 Eigenvalues --- 0.08615 0.08638 0.09304 0.09391 0.09808 Eigenvalues --- 0.10838 0.11012 0.11375 0.12494 0.12516 Eigenvalues --- 0.13137 0.15945 0.15982 0.15990 0.16004 Eigenvalues --- 0.16025 0.16086 0.16314 0.17300 0.18034 Eigenvalues --- 0.19306 0.20632 0.21702 0.21907 0.22242 Eigenvalues --- 0.22382 0.22718 0.23487 0.24000 0.24800 Eigenvalues --- 0.27296 0.27612 0.27772 0.27827 0.27935 Eigenvalues --- 0.28041 0.28326 0.28530 0.28905 0.29017 Eigenvalues --- 0.29733 0.30081 0.31135 0.31876 0.31893 Eigenvalues --- 0.31919 0.31930 0.31978 0.31986 0.31999 Eigenvalues --- 0.32006 0.32031 0.32045 0.32060 0.32067 Eigenvalues --- 0.32083 0.32104 0.32131 0.32139 0.32160 Eigenvalues --- 0.32195 0.32214 0.32248 0.32282 0.32327 Eigenvalues --- 0.32386 0.32564 0.32978 0.35927 0.35999 Eigenvalues --- 0.36498 0.37558 0.37833 0.44376 0.45620 Eigenvalues --- 0.77150 0.95359 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 RFO step: Lambda=-1.74516832D-03. DidBck=F Rises=F RFO-DIIS coefs: 1.37896 0.19682 -0.60930 0.03352 Iteration 1 RMS(Cart)= 0.07249309 RMS(Int)= 0.00174880 Iteration 2 RMS(Cart)= 0.00230303 RMS(Int)= 0.00056628 Iteration 3 RMS(Cart)= 0.00000966 RMS(Int)= 0.00056608 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00056608 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89754 -0.00021 -0.00047 -0.00117 -0.00164 2.89590 R2 2.06811 -0.00011 -0.00022 0.00051 0.00029 2.06840 R3 2.06917 0.00002 -0.00049 0.00026 -0.00022 2.06895 R4 2.07147 -0.00007 -0.00004 0.00072 0.00068 2.07215 R5 2.91260 -0.00134 0.00483 -0.00722 -0.00238 2.91022 R6 2.07486 -0.00007 0.00026 0.00089 0.00115 2.07601 R7 2.07029 0.00048 -0.00122 0.00409 0.00287 2.07316 R8 2.94354 0.00158 -0.00074 0.01173 0.01027 2.95381 R9 2.07228 -0.00011 0.00037 -0.00001 0.00036 2.07264 R10 2.79607 0.00151 -0.00658 0.00521 -0.00163 2.79444 R11 2.92942 0.00155 -0.00991 0.01317 0.00275 2.93217 R12 2.07257 -0.00047 -0.00051 -0.00311 -0.00362 2.06895 R13 2.06909 0.00078 0.00013 0.00696 0.00709 2.07618 R14 2.91121 -0.00101 0.00263 -0.00613 -0.00351 2.90771 R15 2.05871 -0.00045 -0.00020 0.00290 0.00270 2.06142 R16 2.81391 -0.00135 0.00428 -0.00230 0.00133 2.81524 R17 2.89550 -0.00047 -0.00104 -0.00382 -0.00486 2.89064 R18 2.07444 -0.00006 -0.00017 -0.00035 -0.00052 2.07392 R19 2.07265 0.00042 -0.00017 0.00426 0.00410 2.07675 R20 2.06694 0.00010 -0.00059 0.00146 0.00086 2.06781 R21 2.07115 -0.00016 -0.00046 -0.00021 -0.00067 2.07049 R22 2.07137 0.00011 -0.00035 0.00139 0.00104 2.07241 R23 2.49452 0.00052 -0.00533 -0.00637 -0.01185 2.48267 R24 2.81598 -0.00124 0.00326 -0.00260 0.00059 2.81657 R25 2.84407 -0.00055 0.00107 -0.00464 -0.00350 2.84057 R26 2.42879 0.00237 0.00802 0.00650 0.01494 2.44373 R27 2.90930 0.00011 0.00100 0.00091 0.00205 2.91135 R28 2.07473 0.00017 -0.00031 0.00204 0.00173 2.07646 R29 2.06415 0.00001 -0.00043 0.00145 0.00103 2.06518 R30 2.91056 -0.00002 -0.00035 0.00041 -0.00011 2.91045 R31 2.06236 -0.00004 -0.00020 0.00131 0.00111 2.06347 R32 2.06665 0.00018 -0.00054 0.00223 0.00169 2.06834 R33 2.06720 0.00022 0.00028 0.00195 0.00223 2.06943 R34 2.06440 0.00024 -0.00072 0.00268 0.00196 2.06636 R35 2.00823 -0.01161 -0.01321 -0.09869 -0.11116 1.89707 R36 2.54259 -0.00099 0.00601 0.00132 0.00771 2.55030 R37 2.79549 -0.00079 0.00409 -0.00663 -0.00274 2.79275 R38 2.86369 -0.00058 0.00451 -0.00243 0.00229 2.86598 R39 2.37119 -0.00069 0.00049 -0.00937 -0.00836 2.36283 R40 2.90738 -0.00005 -0.00178 -0.00037 -0.00220 2.90518 R41 2.07291 0.00057 -0.00212 0.00331 0.00119 2.07410 R42 2.06767 -0.00028 0.00058 0.00034 0.00092 2.06859 R43 2.91358 -0.00008 -0.00473 0.00153 -0.00325 2.91033 R44 2.06388 -0.00012 0.00038 0.00148 0.00187 2.06575 R45 2.06614 0.00029 -0.00005 0.00244 0.00239 2.06853 R46 2.07614 -0.00005 -0.00012 0.00038 0.00026 2.07640 R47 2.05935 0.00032 -0.00073 0.00356 0.00283 2.06218 R48 2.78581 -0.00041 0.11222 0.04796 0.16093 2.94673 A1 1.92497 0.00029 -0.00169 0.00349 0.00180 1.92677 A2 1.97161 -0.00046 0.00154 -0.00613 -0.00458 1.96703 A3 1.93200 0.00026 -0.00083 0.00361 0.00278 1.93478 A4 1.87904 -0.00001 0.00085 -0.00095 -0.00010 1.87895 A5 1.87966 -0.00019 0.00047 -0.00060 -0.00013 1.87952 A6 1.87314 0.00009 -0.00031 0.00060 0.00029 1.87343 A7 1.99637 -0.00077 0.00277 -0.00475 -0.00199 1.99438 A8 1.93883 -0.00008 0.00033 0.00207 0.00239 1.94122 A9 1.89237 0.00059 -0.00105 0.00152 0.00045 1.89283 A10 1.91501 0.00077 -0.00535 0.01324 0.00789 1.92290 A11 1.86505 -0.00016 0.00094 -0.00588 -0.00494 1.86011 A12 1.84867 -0.00033 0.00248 -0.00703 -0.00454 1.84413 A13 1.96552 0.00113 -0.00395 0.01918 0.01583 1.98135 A14 1.87391 -0.00054 -0.00042 -0.00654 -0.00680 1.86710 A15 1.94861 0.00050 -0.00270 0.01293 0.01030 1.95891 A16 1.89366 -0.00007 0.00010 -0.01138 -0.01193 1.88172 A17 1.94618 -0.00143 0.00501 -0.02034 -0.01534 1.93084 A18 1.82840 0.00037 0.00231 0.00466 0.00661 1.83502 A19 1.96289 -0.00007 -0.00708 -0.00536 -0.01648 1.94640 A20 1.90800 -0.00009 0.00199 -0.00471 -0.00156 1.90644 A21 1.90266 0.00046 0.00105 0.01897 0.02119 1.92385 A22 1.92988 -0.00034 0.00641 -0.01279 -0.00551 1.92437 A23 1.90662 -0.00007 0.00142 0.00123 0.00415 1.91077 A24 1.85020 0.00014 -0.00366 0.00371 -0.00060 1.84960 A25 1.96929 0.00006 0.00594 -0.00644 -0.00029 1.96900 A26 1.89258 -0.00038 -0.00326 -0.00531 -0.00925 1.88333 A27 1.94756 -0.00017 -0.00402 -0.00430 -0.00744 1.94012 A28 1.87434 0.00026 -0.00037 0.00835 0.00823 1.88257 A29 1.94024 0.00001 0.00065 0.00234 0.00242 1.94266 A30 1.83244 0.00024 0.00067 0.00666 0.00707 1.83951 A31 1.99858 -0.00059 0.00176 -0.00449 -0.00272 1.99585 A32 1.92016 0.00035 -0.00046 0.00537 0.00490 1.92506 A33 1.84869 0.00039 -0.00343 0.00761 0.00418 1.85287 A34 1.93903 -0.00006 0.00082 -0.00403 -0.00321 1.93582 A35 1.90488 0.00015 0.00032 0.00083 0.00115 1.90603 A36 1.84381 -0.00020 0.00073 -0.00486 -0.00415 1.83966 A37 1.92766 0.00011 -0.00178 -0.00024 -0.00202 1.92563 A38 1.93769 0.00028 -0.00041 0.00299 0.00258 1.94027 A39 1.96061 -0.00009 -0.00050 -0.00037 -0.00087 1.95975 A40 1.88040 -0.00016 0.00147 -0.00107 0.00040 1.88081 A41 1.87522 -0.00008 0.00028 -0.00141 -0.00114 1.87408 A42 1.87908 -0.00007 0.00111 -0.00007 0.00104 1.88012 A43 2.20696 -0.00126 0.00243 -0.00955 -0.00761 2.19935 A44 2.12984 0.00047 -0.00134 0.00722 0.00610 2.13594 A45 1.94526 0.00079 -0.00120 0.00293 0.00198 1.94724 A46 1.94984 -0.00050 0.00278 0.00281 0.00536 1.95520 A47 2.25057 -0.00122 0.00500 -0.01728 -0.01179 2.23879 A48 2.08258 0.00173 -0.00785 0.01466 0.00653 2.08911 A49 1.79577 -0.00013 0.00033 -0.00261 -0.00231 1.79346 A50 1.88333 0.00017 -0.00049 0.00259 0.00210 1.88543 A51 1.93640 -0.00002 -0.00195 -0.00027 -0.00220 1.93420 A52 1.96784 0.00019 0.00194 0.00014 0.00235 1.97019 A53 2.00560 -0.00013 0.00019 0.00052 0.00045 2.00604 A54 1.87185 -0.00006 -0.00014 -0.00023 -0.00038 1.87146 A55 1.81092 0.00030 -0.00016 0.00290 0.00270 1.81362 A56 1.97085 0.00009 0.00070 0.00556 0.00631 1.97716 A57 1.92406 -0.00027 0.00053 -0.00668 -0.00618 1.91788 A58 1.95343 -0.00019 -0.00143 -0.00119 -0.00263 1.95080 A59 1.92172 0.00002 0.00044 -0.00007 0.00039 1.92211 A60 1.88276 0.00005 -0.00005 -0.00065 -0.00070 1.88206 A61 1.81495 -0.00047 0.00142 -0.00308 -0.00176 1.81319 A62 1.89739 0.00032 -0.00269 0.00545 0.00275 1.90014 A63 1.91054 0.00011 -0.00090 -0.00315 -0.00399 1.90655 A64 1.96530 -0.00009 0.00011 0.00081 0.00073 1.96603 A65 1.97955 0.00030 0.00199 0.00104 0.00324 1.98280 A66 1.89319 -0.00015 -0.00013 -0.00096 -0.00110 1.89209 A67 2.07285 0.00328 -0.02324 0.03008 0.00836 2.08120 A68 2.10967 0.00152 -0.00132 0.00214 0.00019 2.10986 A69 2.19159 -0.00179 0.00940 -0.00786 0.00297 2.19456 A70 1.95212 0.00031 -0.00828 0.00653 -0.00247 1.94965 A71 1.92462 -0.00014 -0.00238 -0.00446 -0.00748 1.91714 A72 2.15606 0.00016 0.00061 0.00185 0.00252 2.15858 A73 2.20242 -0.00002 0.00242 0.00228 0.00484 2.20726 A74 1.80654 0.00037 -0.00482 0.00725 0.00177 1.80832 A75 1.90272 -0.00046 0.00968 -0.01765 -0.00788 1.89483 A76 1.91463 0.00034 -0.00814 0.01923 0.01122 1.92586 A77 1.97994 -0.00046 0.00157 -0.01874 -0.01744 1.96251 A78 1.99480 -0.00003 0.00087 0.00726 0.00849 2.00329 A79 1.86354 0.00023 0.00093 0.00263 0.00357 1.86712 A80 1.81685 -0.00053 -0.00542 -0.00018 -0.00681 1.81004 A81 1.98085 0.00008 0.00713 -0.00136 0.00607 1.98692 A82 1.91945 0.00018 -0.00299 0.00112 -0.00166 1.91779 A83 1.94519 0.00051 0.00046 0.01132 0.01225 1.95744 A84 1.91930 -0.00018 -0.00141 -0.01118 -0.01241 1.90690 A85 1.88191 -0.00007 0.00189 -0.00021 0.00153 1.88344 A86 1.79771 0.00025 -0.00547 0.00537 -0.00160 1.79611 A87 1.91956 -0.00071 0.00100 -0.00765 -0.00621 1.91334 A88 1.93732 0.00038 0.00243 0.00594 0.00881 1.94613 A89 1.95374 0.00031 -0.00462 0.00371 -0.00045 1.95328 A90 1.96967 -0.00031 0.00521 -0.00695 -0.00144 1.96823 A91 1.88542 0.00007 0.00128 -0.00031 0.00078 1.88619 A92 2.16149 -0.00014 0.04930 0.00238 0.04862 2.21010 A93 3.04226 0.00019 0.02738 -0.01530 0.00934 3.05160 D1 3.11219 -0.00012 -0.00410 0.00264 -0.00145 3.11074 D2 -0.99140 0.00025 -0.00887 0.01848 0.00962 -0.98178 D3 1.03316 0.00016 -0.00631 0.01204 0.00573 1.03889 D4 -1.06735 -0.00023 -0.00315 -0.00026 -0.00341 -1.07076 D5 1.11225 0.00014 -0.00792 0.01558 0.00766 1.11991 D6 3.13681 0.00004 -0.00536 0.00914 0.00378 3.14058 D7 1.03373 -0.00024 -0.00308 -0.00113 -0.00421 1.02952 D8 -3.06985 0.00013 -0.00785 0.01472 0.00687 -3.06299 D9 -1.04530 0.00004 -0.00529 0.00827 0.00298 -1.04232 D10 -2.93880 -0.00034 -0.00590 0.03377 0.02826 -2.91054 D11 -0.85544 -0.00012 -0.00841 0.02681 0.01836 -0.83708 D12 1.13925 0.00027 -0.00730 0.03536 0.02771 1.16696 D13 1.15224 -0.00028 -0.00412 0.02386 0.02013 1.17237 D14 -3.04758 -0.00005 -0.00663 0.01690 0.01023 -3.03735 D15 -1.05289 0.00033 -0.00552 0.02545 0.01958 -1.03331 D16 -0.84445 -0.00018 -0.00487 0.02867 0.02420 -0.82026 D17 1.23891 0.00004 -0.00738 0.02171 0.01430 1.25321 D18 -3.04958 0.00043 -0.00627 0.03026 0.02364 -3.02594 D19 2.35546 0.00014 -0.04755 -0.02357 -0.07095 2.28452 D20 -1.77703 -0.00041 -0.04272 -0.04709 -0.09017 -1.86720 D21 0.23818 -0.00004 -0.04542 -0.03478 -0.07991 0.15828 D22 0.28361 0.00017 -0.04466 -0.01963 -0.06415 0.21947 D23 2.43431 -0.00038 -0.03984 -0.04316 -0.08337 2.35094 D24 -1.83367 -0.00000 -0.04253 -0.03084 -0.07311 -1.90677 D25 -1.72129 0.00056 -0.05027 -0.00734 -0.05697 -1.77825 D26 0.42941 0.00002 -0.04545 -0.03087 -0.07619 0.35322 D27 2.44462 0.00039 -0.04814 -0.01855 -0.06593 2.37869 D28 -2.85821 0.00077 -0.01291 0.01598 0.00268 -2.85553 D29 0.56500 0.00051 -0.01074 0.01111 -0.00017 0.56483 D30 1.20931 -0.00000 -0.00948 -0.00374 -0.01438 1.19493 D31 -1.65066 -0.00027 -0.00731 -0.00861 -0.01723 -1.66790 D32 -0.83553 0.00059 -0.01339 0.01718 0.00351 -0.83202 D33 2.58768 0.00032 -0.01122 0.01231 0.00065 2.58834 D34 -1.63484 -0.00027 0.04606 0.03177 0.07786 -1.55697 D35 0.43914 -0.00016 0.04711 0.03470 0.08179 0.52094 D36 2.44905 -0.00018 0.04368 0.03722 0.08083 2.52988 D37 2.50994 0.00015 0.04375 0.05100 0.09517 2.60511 D38 -1.69926 0.00025 0.04479 0.05393 0.09910 -1.60016 D39 0.31065 0.00023 0.04137 0.05645 0.09813 0.40878 D40 0.48018 0.00021 0.04370 0.05312 0.09663 0.57681 D41 2.55416 0.00032 0.04474 0.05605 0.10056 2.65472 D42 -1.71912 0.00030 0.04132 0.05858 0.09959 -1.61952 D43 2.95587 0.00021 -0.01098 0.02935 0.01788 2.97375 D44 -1.12898 -0.00004 -0.00889 0.02485 0.01547 -1.11351 D45 0.85590 0.00010 -0.01006 0.02570 0.01516 0.87106 D46 0.87131 0.00047 -0.01024 0.03427 0.02409 0.89540 D47 3.06965 0.00022 -0.00815 0.02977 0.02167 3.09132 D48 -1.22866 0.00036 -0.00932 0.03062 0.02137 -1.20729 D49 -1.12410 0.00003 -0.01118 0.02039 0.00963 -1.11447 D50 1.07424 -0.00022 -0.00909 0.01588 0.00722 1.08146 D51 3.05912 -0.00008 -0.01026 0.01674 0.00691 3.06603 D52 -1.77473 0.00049 0.01257 0.01707 0.03048 -1.74425 D53 1.42229 0.00055 0.01431 0.00210 0.01749 1.43978 D54 2.29328 0.00054 0.00728 0.02716 0.03477 2.32805 D55 -0.79289 0.00061 0.00903 0.01219 0.02178 -0.77111 D56 0.27187 0.00009 0.00702 0.01247 0.01984 0.29171 D57 -2.81430 0.00016 0.00877 -0.00250 0.00686 -2.80744 D58 -3.11581 -0.00009 -0.00540 0.00267 -0.00272 -3.11854 D59 -1.03106 -0.00004 -0.00499 0.00311 -0.00188 -1.03293 D60 1.07412 -0.00000 -0.00419 0.00487 0.00068 1.07480 D61 0.97889 -0.00005 -0.00686 0.00232 -0.00453 0.97436 D62 3.06365 -0.00000 -0.00645 0.00276 -0.00369 3.05996 D63 -1.11436 0.00004 -0.00565 0.00453 -0.00113 -1.11549 D64 -1.04733 0.00014 -0.00840 0.01006 0.00166 -1.04566 D65 1.03743 0.00018 -0.00800 0.01050 0.00251 1.03994 D66 -3.14058 0.00023 -0.00720 0.01227 0.00507 -3.13551 D67 -3.04551 0.00029 -0.00123 -0.01078 -0.01142 -3.05693 D68 0.07437 0.00071 -0.00532 0.00005 -0.00427 0.07010 D69 0.04561 0.00023 -0.00284 0.00303 0.00052 0.04613 D70 -3.11770 0.00065 -0.00693 0.01386 0.00768 -3.11003 D71 -2.95818 -0.00033 -0.00260 0.00638 0.00337 -2.95481 D72 1.22762 -0.00013 -0.00218 0.00446 0.00213 1.22975 D73 -0.83760 -0.00019 0.00008 0.00425 0.00416 -0.83344 D74 0.23131 -0.00021 -0.00116 -0.00616 -0.00762 0.22369 D75 -1.86607 -0.00001 -0.00074 -0.00808 -0.00886 -1.87493 D76 2.35189 -0.00007 0.00152 -0.00830 -0.00683 2.34506 D77 -0.30143 -0.00013 0.00574 0.00163 0.00718 -0.29426 D78 1.78240 0.00010 0.00790 0.00164 0.00964 1.79204 D79 -2.45496 0.00011 0.00634 0.00275 0.00920 -2.44576 D80 2.85953 -0.00047 0.00925 -0.00759 0.00097 2.86050 D81 -1.33982 -0.00024 0.01141 -0.00759 0.00343 -1.33639 D82 0.70601 -0.00022 0.00984 -0.00647 0.00299 0.70899 D83 0.21603 0.00042 0.01865 -0.03468 -0.01495 0.20108 D84 -2.94870 0.00084 0.01440 -0.02331 -0.00735 -2.95606 D85 0.41725 0.00014 -0.00664 -0.00502 -0.01158 0.40567 D86 2.53593 0.00015 -0.00810 -0.00156 -0.00956 2.52637 D87 -1.64001 0.00008 -0.00731 -0.00337 -0.01058 -1.65059 D88 -1.60690 -0.00008 -0.00714 -0.00661 -0.01380 -1.62070 D89 0.51179 -0.00007 -0.00860 -0.00316 -0.01178 0.50001 D90 2.61903 -0.00015 -0.00781 -0.00497 -0.01280 2.60623 D91 2.52400 -0.00005 -0.00870 -0.00683 -0.01559 2.50841 D92 -1.64050 -0.00003 -0.01016 -0.00338 -0.01357 -1.65407 D93 0.46674 -0.00011 -0.00937 -0.00518 -0.01460 0.45215 D94 -0.39806 0.00009 0.00483 0.00673 0.01171 -0.38634 D95 1.65282 0.00014 0.00253 0.01177 0.01430 1.66712 D96 -2.47199 0.00010 0.00400 0.01194 0.01596 -2.45602 D97 -2.52837 -0.00011 0.00486 -0.00115 0.00383 -2.52454 D98 -0.47749 -0.00006 0.00256 0.00389 0.00641 -0.47108 D99 1.68089 -0.00009 0.00403 0.00406 0.00808 1.68897 D100 1.66082 -0.00006 0.00557 0.00049 0.00617 1.66699 D101 -2.57149 -0.00000 0.00326 0.00554 0.00875 -2.56274 D102 -0.41311 -0.00004 0.00474 0.00571 0.01042 -0.40269 D103 0.97638 -0.00060 0.12559 0.01997 0.14370 1.12008 D104 -3.03121 0.00016 -0.02357 0.01064 -0.01360 -3.04481 D105 0.09735 0.00011 -0.00411 -0.01575 -0.02096 0.07639 D106 -0.13564 0.00004 -0.02292 0.01280 -0.01035 -0.14599 D107 2.99292 -0.00001 -0.00347 -0.01359 -0.01771 2.97521 D108 -3.01699 0.00021 0.04830 -0.02002 0.02855 -2.98845 D109 1.18101 0.00005 0.05626 -0.02367 0.03284 1.21385 D110 -0.90451 0.00018 0.05249 -0.02211 0.03032 -0.87418 D111 0.38450 -0.00024 0.04961 -0.02414 0.02563 0.41013 D112 -1.70069 -0.00040 0.05757 -0.02780 0.02993 -1.67076 D113 2.49699 -0.00027 0.05381 -0.02623 0.02741 2.52440 D114 -0.17403 0.00020 -0.01347 0.00403 -0.00895 -0.18298 D115 1.93842 -0.00036 -0.00952 -0.02244 -0.03200 1.90643 D116 -2.30985 -0.00015 -0.00735 -0.01853 -0.02592 -2.33577 D117 2.98102 0.00025 -0.03348 0.03130 -0.00130 2.97972 D118 -1.18971 -0.00030 -0.02953 0.00483 -0.02435 -1.21406 D119 0.84521 -0.00010 -0.02736 0.00874 -0.01828 0.82693 D120 -1.83360 0.00041 0.05754 0.00516 0.06166 -1.77193 D121 1.29285 0.00035 0.07999 -0.02557 0.05295 1.34580 D122 0.39285 -0.00051 0.04274 -0.01925 0.02332 0.41616 D123 2.51088 -0.00018 0.04375 -0.00626 0.03721 2.54809 D124 -1.66264 -0.00010 0.04887 -0.00665 0.04214 -1.62050 D125 -1.66661 0.00004 0.03330 0.00687 0.04023 -1.62637 D126 0.45142 0.00036 0.03431 0.01986 0.05413 0.50555 D127 2.56109 0.00045 0.03943 0.01947 0.05906 2.62015 D128 2.47436 0.00013 0.03008 0.01273 0.04282 2.51718 D129 -1.69080 0.00045 0.03109 0.02571 0.05672 -1.63408 D130 0.41887 0.00054 0.03621 0.02532 0.06164 0.48052 D131 -0.46540 0.00058 -0.05553 0.02686 -0.02886 -0.49425 D132 1.59596 0.00004 -0.05985 0.02272 -0.03731 1.55865 D133 -2.55569 0.00012 -0.05774 0.01995 -0.03770 -2.59338 D134 -2.60701 0.00053 -0.06101 0.02238 -0.03866 -2.64567 D135 -0.54565 -0.00001 -0.06532 0.01824 -0.04711 -0.59276 D136 1.58589 0.00008 -0.06321 0.01548 -0.04749 1.53839 D137 1.59019 0.00042 -0.06273 0.02275 -0.04015 1.55003 D138 -2.63164 -0.00013 -0.06705 0.01861 -0.04860 -2.68025 D139 -0.50010 -0.00004 -0.06494 0.01584 -0.04899 -0.54909 D140 0.40374 -0.00090 -0.16376 0.01871 -0.14715 0.25659 Item Value Threshold Converged? Maximum Force 0.011615 0.000450 NO RMS Force 0.000857 0.000300 NO Maximum Displacement 0.325143 0.001800 NO RMS Displacement 0.072265 0.001200 NO Predicted change in Energy=-1.060259D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.381319 -0.687393 0.755382 2 6 0 -0.034070 0.196292 1.958258 3 6 0 1.474321 0.440892 2.149545 4 6 0 1.835130 1.055900 3.540526 5 6 0 2.991054 0.278554 4.224009 6 6 0 2.492589 -0.888137 5.094607 7 6 0 3.598689 -1.817427 5.597422 8 1 0 3.170618 -2.633460 6.187503 9 1 0 4.151237 -2.262719 4.762639 10 1 0 4.321780 -1.295810 6.235972 11 1 0 1.889389 -0.509458 5.929587 12 1 0 1.795726 -1.461709 4.467611 13 1 0 3.625830 -0.136442 3.439915 14 7 0 3.870779 1.196225 5.000770 15 6 0 5.029260 1.673812 4.606019 16 6 0 5.704557 2.476368 5.682767 17 6 0 4.553053 2.765088 6.664699 18 6 0 3.535719 1.643753 6.382411 19 1 0 3.643601 0.794761 7.065644 20 1 0 2.495355 1.979241 6.410095 21 1 0 4.868676 2.771895 7.710011 22 1 0 4.109700 3.740707 6.442055 23 1 0 6.496519 1.855281 6.123721 24 1 0 6.185106 3.363382 5.262543 25 8 0 5.612454 1.517398 3.462471 26 1 0 2.110865 2.107302 3.409366 27 1 0 0.954014 1.053993 4.196805 28 1 0 1.968938 -0.535256 2.075767 29 7 0 2.053048 1.250706 1.055930 30 6 0 3.387615 1.299050 0.861220 31 6 0 3.712802 2.301533 -0.229372 32 6 0 2.339292 2.638568 -0.832141 33 6 0 1.352159 2.312626 0.304163 34 1 0 1.181401 3.177686 0.959783 35 1 0 0.383449 1.969894 -0.063231 36 1 0 2.248236 3.673165 -1.173154 37 1 0 2.136449 1.983714 -1.685496 38 1 0 4.194186 3.174211 0.230364 39 1 0 4.431858 1.875181 -0.936082 40 8 0 4.208954 0.621635 1.516892 41 1 0 -0.570860 1.153880 1.916392 42 1 0 -0.388289 -0.302202 2.869076 43 1 0 -1.462900 -0.845119 0.697525 44 1 0 -0.057820 -0.252447 -0.195853 45 1 0 0.094624 -1.671315 0.843491 46 1 0 5.095248 1.122315 2.698145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532446 0.000000 3 C 2.580720 1.540021 0.000000 4 C 3.963426 2.595459 1.563089 0.000000 5 C 4.933288 3.780446 2.574924 1.551637 0.000000 6 C 5.208504 4.170932 3.387710 2.574238 1.538692 7 C 6.368892 5.522274 4.636895 3.949300 2.578491 8 H 6.775793 6.013654 5.351091 4.733011 3.516728 9 H 6.251706 5.606076 4.615588 4.227428 2.845034 10 H 7.247495 6.284794 5.274755 4.356535 2.880529 11 H 5.653333 4.468695 3.919715 2.856729 2.177986 12 H 4.372612 3.520507 3.016060 2.683169 2.125244 13 H 4.854637 3.962434 2.574366 2.153696 1.090856 14 N 6.296957 5.050207 3.800398 2.509157 1.489763 15 C 7.048195 5.901780 4.493545 3.423383 2.499392 16 C 8.445495 7.211280 5.875519 4.645362 3.784371 17 C 8.437279 7.056274 5.938611 4.479831 3.818332 18 C 7.241608 5.866146 4.859362 3.363612 2.611346 19 H 7.629952 6.322090 5.385075 3.970544 2.960941 20 H 6.882004 5.421786 4.643417 3.085917 2.813721 21 H 9.375286 7.984568 6.919105 5.434303 4.679148 22 H 8.492089 7.059614 6.021599 4.560782 4.261174 23 H 9.087844 7.921611 6.558738 5.388919 4.287570 24 H 8.935390 7.721846 6.357924 5.216522 4.560338 25 O 6.936480 5.990928 4.472895 3.806212 2.997735 26 H 4.589655 3.218450 2.183864 1.094841 2.186937 27 H 4.081536 2.592885 2.199520 1.098668 2.179811 28 H 2.700049 2.135652 1.096792 2.166842 2.514350 29 N 3.126132 2.506402 1.478755 2.501730 3.444076 30 C 4.261692 3.758656 2.461079 3.106125 3.536527 31 C 5.163840 4.822532 3.759259 4.391968 4.944287 32 C 4.580826 4.402714 3.803736 4.677524 5.617750 33 C 3.494089 3.022670 2.631301 3.505234 4.710480 34 H 4.174051 3.370910 2.998562 3.404346 4.725990 35 H 2.883777 2.721471 2.902452 3.991219 5.295344 36 H 5.445023 5.206084 4.699666 5.407357 6.419076 37 H 4.408157 4.602497 4.186437 5.316290 6.209684 38 H 6.010230 5.452684 4.307198 4.583618 5.077554 39 H 5.709160 5.580358 4.508360 5.239679 5.590320 40 O 4.833638 4.287070 2.812674 3.149400 2.988222 41 H 2.184984 1.098577 2.178411 2.904513 4.333419 42 H 2.148516 1.097067 2.130547 2.690517 3.686879 43 H 1.094551 2.171529 3.519865 4.751161 5.791065 44 H 1.094841 2.200482 2.886012 4.388116 5.395625 45 H 1.096534 2.178812 2.840908 4.212014 4.859959 46 H 6.086227 5.264490 3.725106 3.367846 2.732733 6 7 8 9 10 6 C 0.000000 7 C 1.529660 0.000000 8 H 2.168017 1.094236 0.000000 9 H 2.179632 1.095654 1.768983 0.000000 10 H 2.194277 1.096673 1.765455 1.770511 0.000000 11 H 1.097470 2.177802 2.493883 3.090575 2.574635 12 H 1.098966 2.157239 2.494265 2.505413 3.087972 13 H 2.141795 2.735193 3.740529 2.558653 3.105868 14 N 2.500555 3.084173 4.070018 3.478456 2.817687 15 C 3.638268 3.901046 4.950579 4.036301 3.460625 16 C 4.688556 4.783162 5.725901 5.071330 4.055543 17 C 4.478476 4.800972 5.593135 5.390560 4.090010 18 C 3.026057 3.549639 4.297189 4.273529 3.046369 19 H 2.835835 2.996868 3.570370 3.861310 2.349206 20 H 3.154738 4.036394 4.667177 4.842550 3.753945 21 H 5.087432 5.209393 5.866796 5.877845 4.360975 22 H 5.084964 5.645121 6.447998 6.234043 5.045191 23 H 4.961539 4.707780 5.586992 4.930600 3.830334 24 H 5.633675 5.800213 6.775308 6.003294 5.111517 25 O 4.264273 4.442333 5.533352 4.256158 4.155994 26 H 3.458092 4.733360 5.596065 5.009146 4.945605 27 H 2.635361 4.147419 4.740625 4.641442 4.584934 28 H 3.084174 4.086821 4.769997 3.868571 4.839588 29 N 4.591160 5.694523 6.532132 5.521435 6.201993 30 C 4.848342 5.673499 6.624275 5.337639 6.041020 31 C 6.325161 7.136552 8.113224 6.778259 7.423773 32 C 6.898369 7.923462 8.818208 7.655542 8.328734 33 C 5.873144 7.079747 7.898370 6.974714 7.551544 34 H 5.945325 7.232020 8.065696 7.271839 7.596862 35 H 6.262595 7.531570 8.248082 7.443135 8.115123 36 H 7.755644 8.821055 9.736713 8.607542 9.158900 37 H 7.371849 8.344322 9.185419 7.979349 8.847632 38 H 6.561932 7.353664 8.382377 7.078387 7.487636 39 H 6.911288 7.550907 8.524321 7.048148 7.842554 40 O 4.245628 4.792929 5.786916 4.342545 5.095001 41 H 4.863702 6.305852 6.825320 6.486330 6.971203 42 H 3.687244 5.063178 5.395604 5.294951 5.874351 43 H 5.914564 7.111543 7.403210 7.074834 8.021224 44 H 5.907423 7.027179 7.539182 6.807643 7.850979 45 H 4.943237 5.907595 6.240667 5.671472 6.862121 46 H 4.069249 4.391763 5.475918 4.075752 4.354515 11 12 13 14 15 11 H 0.000000 12 H 1.747264 0.000000 13 H 3.058240 2.482291 0.000000 14 N 2.774519 3.413900 2.066947 0.000000 15 C 4.046885 4.506260 2.570298 1.313771 0.000000 16 C 4.850936 5.680141 4.022222 2.338082 1.503166 17 C 4.284640 5.504167 4.435973 2.386523 2.378197 18 C 2.748048 4.042020 3.440276 1.490463 2.321020 19 H 2.463507 3.905902 3.743443 2.115771 2.956777 20 H 2.606090 4.012838 3.817861 2.119222 3.125484 21 H 4.776331 6.154639 5.313832 3.289153 3.296413 22 H 4.822479 6.026445 4.927400 2.934072 2.913533 23 H 5.182212 5.986867 4.405750 2.930851 2.118773 24 H 5.822114 6.571154 4.703258 3.181384 2.149802 25 O 4.904693 4.944977 2.585029 2.345836 1.293168 26 H 3.639780 3.735911 2.707478 2.541637 3.183853 27 H 2.514327 2.666565 3.021360 3.028878 4.142374 28 H 3.854728 2.570843 2.182944 3.894954 4.543977 29 N 5.184351 4.366117 3.175091 4.343831 4.651880 30 C 5.586030 4.812687 2.960921 4.168920 4.105967 31 C 7.011368 6.316551 4.406240 5.347995 5.050555 32 C 7.472178 6.722730 5.254172 6.200698 6.143311 33 C 6.316500 5.637078 4.582625 5.444990 5.695184 34 H 6.228581 5.848609 4.807258 5.242949 5.510235 35 H 6.657996 5.856531 5.217443 6.197107 6.593415 36 H 8.250578 7.641330 6.139322 6.847278 6.717913 37 H 8.016635 7.060294 5.743096 6.952279 6.931635 38 H 7.166774 6.722992 4.645930 5.174340 4.700522 39 H 7.699875 6.876331 4.883202 6.001833 5.577843 40 O 5.111910 4.344045 2.147727 3.547100 3.364920 41 H 4.992520 4.353246 4.647392 5.407710 6.234241 42 H 3.820668 2.944434 4.057891 4.992901 6.022577 43 H 6.222941 5.021192 5.823924 7.150743 7.985579 44 H 6.432627 5.161961 5.177020 6.673636 7.255813 45 H 5.517198 4.008981 4.643992 6.305957 7.049618 46 H 4.835539 4.549180 2.072169 2.608998 1.987080 16 17 18 19 20 16 C 0.000000 17 C 1.540620 0.000000 18 C 2.426233 1.540145 0.000000 19 H 2.997947 2.206818 1.095095 0.000000 20 H 3.327929 2.217318 1.093469 1.775163 0.000000 21 H 2.212634 1.091944 2.193627 2.413520 2.819704 22 H 2.172243 1.094516 2.174909 3.047082 2.389538 23 H 1.098815 2.213022 2.979598 3.186073 4.013314 24 H 1.092845 2.233292 3.351191 4.038345 4.104507 25 O 2.420293 3.596293 3.585365 4.169105 4.314868 26 H 4.268393 4.122397 3.329277 4.176172 3.027971 27 H 5.176764 4.687369 3.433641 3.940979 2.851398 28 H 6.002931 6.215161 5.074453 5.428841 5.038474 29 N 6.020248 6.324687 5.542941 6.233330 5.421576 30 C 5.477373 6.098187 5.533923 6.230145 5.661166 31 C 6.241077 6.960541 6.646782 7.449323 6.757853 32 C 7.334531 7.817887 7.380438 8.214369 7.273861 33 C 6.920951 7.134905 6.493106 7.298784 6.220969 34 H 6.577033 6.639604 6.107427 7.001592 5.733118 35 H 7.847751 7.955060 7.182581 7.926562 6.809125 36 H 7.770594 8.220020 7.928600 8.837989 7.774067 37 H 8.201549 8.727903 8.195405 8.959217 8.103545 38 H 5.700606 6.457309 6.373662 7.258510 6.519437 39 H 6.766857 7.653659 7.376786 8.112723 7.597842 40 O 4.799102 5.586834 5.017095 5.580165 5.359380 41 H 7.437433 7.169163 6.086813 6.663741 5.502387 42 H 7.263614 6.944918 5.614989 5.922048 5.104822 43 H 9.341164 9.210454 7.968601 8.325773 7.501884 44 H 8.672346 8.799593 7.731924 8.217451 7.425475 45 H 8.490772 8.570048 7.315084 7.575748 7.076522 46 H 3.333570 4.327382 4.034582 4.614068 4.612195 21 22 23 24 25 21 H 0.000000 22 H 1.767018 0.000000 23 H 2.450790 3.058279 0.000000 24 H 2.841293 2.416802 1.764363 0.000000 25 O 4.490942 4.009899 2.824533 2.641181 0.000000 26 H 5.151966 3.982532 5.163835 4.648810 3.551328 27 H 5.533388 4.713591 5.922367 5.816648 4.738677 28 H 7.147758 6.475431 6.526837 6.567419 4.405854 29 N 7.383669 6.280149 6.767012 6.263616 4.304873 30 C 7.160220 6.134233 6.137475 5.608837 3.429882 31 C 8.036858 6.836424 6.950541 6.115630 4.225311 32 C 8.909766 7.567232 8.141259 7.242983 5.514917 33 C 8.211176 6.878748 7.780801 7.003356 5.362594 34 H 7.702353 6.240773 7.527649 6.601915 5.352965 35 H 9.010203 7.703212 8.698341 7.997805 6.322802 36 H 9.305354 7.839708 8.636956 7.550702 6.119993 37 H 9.816407 8.546218 8.944863 8.159065 6.229095 38 H 7.520766 6.238042 6.463124 5.415013 3.899106 39 H 8.703438 7.617145 7.355545 6.611472 4.568270 40 O 6.588898 5.830583 5.289396 5.045022 2.560759 41 H 8.110028 7.005780 8.254782 7.856315 6.384033 42 H 7.779487 7.024472 7.915051 7.897766 6.298570 43 H 10.116650 9.224062 10.004405 9.851033 7.955316 44 H 9.793860 8.796325 9.345528 9.046680 6.976224 45 H 9.470100 8.760979 9.016760 9.053737 6.890094 46 H 5.281217 4.673772 3.772979 3.575794 1.003886 26 27 28 29 30 26 H 0.000000 27 H 1.751521 0.000000 28 H 2.963400 2.838060 0.000000 29 N 2.505146 3.333417 2.058350 0.000000 30 C 2.962500 4.136254 2.617718 1.349562 0.000000 31 C 3.980495 5.362678 4.049951 2.347556 1.516611 32 C 4.280748 5.451621 4.320446 2.360701 2.400159 33 C 3.203136 4.110395 3.410195 1.477861 2.341095 34 H 2.830209 3.878155 3.956207 2.117135 2.899373 35 H 3.880951 4.394579 3.655798 2.134787 3.213978 36 H 4.844614 6.113226 5.323937 3.297760 3.327654 37 H 5.096425 6.071573 4.529941 2.838957 2.918894 38 H 3.947730 5.543166 4.702912 2.994311 2.136530 39 H 4.931917 6.254301 4.576835 3.164936 2.157004 40 O 3.192278 4.238337 2.582326 2.292628 1.250358 41 H 3.213975 2.745087 3.054366 2.763089 4.099266 42 H 3.513317 2.324631 2.498033 3.414550 4.566502 43 H 5.370537 4.657581 3.711209 4.108872 5.305822 44 H 4.823817 4.693190 3.057447 2.877880 3.923719 45 H 4.992683 4.405743 2.514395 3.524027 4.434768 46 H 3.222200 4.404597 3.592870 3.459528 2.514267 31 32 33 34 35 31 C 0.000000 32 C 1.537353 0.000000 33 C 2.420210 1.540083 0.000000 34 H 2.930823 2.200534 1.098784 0.000000 35 H 3.349952 2.205372 1.091257 1.772582 0.000000 36 H 2.217442 1.093148 2.199201 2.435787 2.758712 37 H 2.169376 1.094621 2.163801 3.055354 2.388503 38 H 1.097567 2.203738 2.970671 3.099829 4.007280 39 H 1.094650 2.229888 3.348748 3.981997 4.142518 40 O 2.473391 3.616851 3.534323 4.001230 4.353054 41 H 4.926578 4.269393 2.764051 2.842764 2.344247 42 H 5.761837 5.457732 4.055276 4.268366 3.788987 43 H 6.127679 5.378905 4.248605 4.821210 3.451384 44 H 4.554287 3.809065 2.969453 3.825829 2.269605 45 H 5.479577 5.140172 4.212369 4.970655 3.763505 46 H 3.445587 4.728344 4.599859 4.750226 5.526720 36 37 38 39 40 36 H 0.000000 37 H 1.768965 0.000000 38 H 2.450620 3.053209 0.000000 39 H 2.838513 2.417086 1.761977 0.000000 40 O 4.515817 4.050410 2.858499 2.763720 0.000000 41 H 4.882561 4.581675 5.443353 5.803798 4.825920 42 H 6.252554 5.687165 6.328295 6.515677 4.880217 43 H 6.138963 5.161046 6.955276 6.694541 5.915459 44 H 4.656548 3.469045 5.477517 5.023142 4.680050 45 H 6.104782 4.891223 6.376633 5.878445 4.758024 46 H 5.440521 5.358433 3.333486 3.770212 1.559345 41 42 43 44 45 41 H 0.000000 42 H 1.749604 0.000000 43 H 2.505468 2.482978 0.000000 44 H 2.588927 3.083094 1.767380 0.000000 45 H 3.094465 2.492121 1.769120 1.765407 0.000000 46 H 5.719870 5.668126 7.133203 6.067891 6.020826 46 46 H 0.000000 Stoichiometry C15H27N2O2(1+) Framework group C1[X(C15H27N2O2)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.642344 2.510598 0.027085 2 6 0 -2.416066 2.126216 -0.807711 3 6 0 -1.521060 1.052866 -0.160758 4 6 0 -0.124830 0.907610 -0.848282 5 6 0 1.026421 0.925413 0.191853 6 6 0 1.543290 2.344629 0.485530 7 6 0 2.511375 2.431537 1.666681 8 1 0 2.818144 3.468915 1.831274 9 1 0 2.043203 2.071023 2.589341 10 1 0 3.421944 1.842873 1.502267 11 1 0 1.986896 2.782729 -0.417643 12 1 0 0.655192 2.955282 0.700266 13 1 0 0.642419 0.509518 1.124345 14 7 0 2.135669 0.019394 -0.218135 15 6 0 2.349840 -1.194377 0.236712 16 6 0 3.623019 -1.782554 -0.304188 17 6 0 3.931037 -0.875595 -1.510861 18 6 0 3.187873 0.434372 -1.188774 19 1 0 3.834076 1.179822 -0.713423 20 1 0 2.713211 0.894110 -2.059987 21 1 0 4.999236 -0.708264 -1.663481 22 1 0 3.527772 -1.322451 -2.425007 23 1 0 4.387350 -1.720859 0.482823 24 1 0 3.490777 -2.840367 -0.544716 25 8 0 1.627340 -1.879704 1.061699 26 1 0 -0.101387 -0.023458 -1.423816 27 1 0 0.026313 1.716764 -1.575949 28 1 0 -1.352946 1.360039 0.878634 29 7 0 -2.196711 -0.259454 -0.071158 30 6 0 -1.724769 -1.227538 0.742109 31 6 0 -2.518761 -2.503528 0.538301 32 6 0 -3.706375 -2.055898 -0.329256 33 6 0 -3.187258 -0.787779 -1.032283 34 1 0 -2.690092 -1.020882 -1.984026 35 1 0 -3.977401 -0.062080 -1.231976 36 1 0 -4.043508 -2.813423 -1.041624 37 1 0 -4.555543 -1.792684 0.309357 38 1 0 -1.879366 -3.235250 0.027996 39 1 0 -2.794429 -2.938589 1.504213 40 8 0 -0.758397 -1.069770 1.519687 41 1 0 -2.705944 1.817176 -1.821287 42 1 0 -1.790897 3.018330 -0.937527 43 1 0 -4.214494 3.296963 -0.475227 44 1 0 -4.318070 1.666457 0.198831 45 1 0 -3.341362 2.893417 1.009555 46 1 0 0.706306 -1.554723 1.293800 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5326783 0.2566299 0.2054339 Standard basis: 6-31G(d) (6D, 7F) There are 339 symmetry adapted cartesian basis functions of A symmetry. There are 339 symmetry adapted basis functions of A symmetry. 339 basis functions, 640 primitive gaussians, 339 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1612.3816495105 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 339 RedAO= T EigKep= 2.34D-03 NBF= 339 NBsUse= 339 1.00D-06 EigRej= -1.00D+00 NBFU= 339 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134864/Gau-1891055.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.003853 0.002986 0.003016 Ang= -0.66 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -847.646865402 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000148658 0.000218595 -0.000320549 2 6 0.000982958 0.000469008 0.001340062 3 6 -0.002043234 0.000593265 0.000570916 4 6 -0.002253681 -0.000435009 0.000962647 5 6 0.000921858 -0.000242333 0.001083595 6 6 -0.000769782 0.000570554 -0.001279300 7 6 0.000240552 -0.000674390 0.000547148 8 1 0.000406370 -0.000097865 -0.000106167 9 1 0.000173082 -0.000045888 0.000106889 10 1 -0.000074402 -0.000321540 -0.000104867 11 1 0.000049694 0.000505249 0.000038494 12 1 0.000721431 0.000463734 0.000562491 13 1 -0.000398431 0.000576454 0.000966952 14 7 -0.004423237 -0.001677164 0.002012605 15 6 0.003940114 0.001186255 -0.002749745 16 6 0.000603936 -0.000996368 -0.000297145 17 6 -0.000297020 0.000847689 -0.000310803 18 6 -0.000663696 -0.000958807 -0.000889471 19 1 -0.000138050 0.000409634 -0.000594214 20 1 0.000613122 0.000075141 0.000253363 21 1 0.000352147 0.000003374 -0.000666649 22 1 0.000034933 -0.000379116 0.000265322 23 1 -0.000136462 0.000396264 -0.000135072 24 1 -0.000111428 -0.000080895 0.000353965 25 8 0.006887270 0.006341862 0.011470478 26 1 0.000724533 0.000239815 -0.000488447 27 1 0.000908132 -0.000611319 -0.001107135 28 1 0.000389543 0.000484831 -0.000754659 29 7 0.002349960 0.000635247 -0.001171188 30 6 -0.001366822 -0.001356321 0.000514799 31 6 0.000784366 -0.000776304 -0.000602062 32 6 -0.000248217 -0.000619650 -0.000849886 33 6 -0.001261283 -0.000403597 0.000821629 34 1 -0.000661375 0.000263224 -0.000076838 35 1 0.000510398 -0.000465164 0.000214032 36 1 0.000350397 -0.000690722 0.000620368 37 1 0.000068703 0.000398138 -0.000125422 38 1 0.000362815 0.000141657 0.000615459 39 1 -0.000615760 0.000594498 0.000431751 40 8 0.000821442 0.001110847 -0.003037502 41 1 0.000093282 -0.000628059 -0.000141546 42 1 0.000046959 0.000387359 0.000073849 43 1 0.000213425 0.000038973 -0.000092144 44 1 0.000102749 0.000333168 -0.000173640 45 1 -0.000143666 0.000285727 0.000042193 46 1 -0.008196282 -0.006110052 -0.007794554 ------------------------------------------------------------------- Cartesian Forces: Max 0.011470478 RMS 0.001905531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013241939 RMS 0.000943038 Search for a local minimum. Step number 19 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 DE= -2.29D-04 DEPred=-1.06D-03 R= 2.16D-01 Trust test= 2.16D-01 RLast= 5.30D-01 DXMaxT set to 2.23D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 0 0 1 0 Eigenvalues --- 0.00200 0.00234 0.00286 0.00304 0.00366 Eigenvalues --- 0.00427 0.00434 0.00522 0.00826 0.00994 Eigenvalues --- 0.01039 0.01161 0.01233 0.01545 0.01639 Eigenvalues --- 0.02089 0.03042 0.03142 0.03251 0.03478 Eigenvalues --- 0.03499 0.03541 0.03618 0.03699 0.03870 Eigenvalues --- 0.04461 0.04723 0.04742 0.04807 0.04841 Eigenvalues --- 0.04937 0.05056 0.05177 0.05238 0.05303 Eigenvalues --- 0.05320 0.05521 0.05530 0.05567 0.05669 Eigenvalues --- 0.05740 0.05864 0.06015 0.06194 0.06730 Eigenvalues --- 0.06845 0.06908 0.07022 0.07556 0.07813 Eigenvalues --- 0.08202 0.08380 0.08411 0.08499 0.08555 Eigenvalues --- 0.08606 0.08645 0.09185 0.09404 0.09783 Eigenvalues --- 0.10797 0.11020 0.11323 0.12418 0.12494 Eigenvalues --- 0.13115 0.15919 0.15982 0.15994 0.16011 Eigenvalues --- 0.16053 0.16073 0.16621 0.17239 0.18167 Eigenvalues --- 0.19209 0.20416 0.21669 0.21910 0.22172 Eigenvalues --- 0.22520 0.22746 0.23403 0.24056 0.25126 Eigenvalues --- 0.27277 0.27583 0.27788 0.27804 0.27948 Eigenvalues --- 0.28035 0.28269 0.28408 0.28998 0.29044 Eigenvalues --- 0.29795 0.30001 0.31873 0.31892 0.31908 Eigenvalues --- 0.31920 0.31974 0.31980 0.31998 0.32006 Eigenvalues --- 0.32030 0.32042 0.32048 0.32062 0.32080 Eigenvalues --- 0.32099 0.32116 0.32137 0.32158 0.32189 Eigenvalues --- 0.32203 0.32224 0.32268 0.32311 0.32348 Eigenvalues --- 0.32532 0.32613 0.35526 0.35793 0.36080 Eigenvalues --- 0.37109 0.37638 0.38542 0.45352 0.46603 Eigenvalues --- 0.77107 0.95604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 RFO step: Lambda=-1.18674712D-03. DidBck=T Rises=F RFO-DIIS coefs: 0.52116 0.46044 0.05166 -0.47734 0.44407 Iteration 1 RMS(Cart)= 0.08023575 RMS(Int)= 0.00140502 Iteration 2 RMS(Cart)= 0.00281288 RMS(Int)= 0.00057759 Iteration 3 RMS(Cart)= 0.00000373 RMS(Int)= 0.00057759 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00057759 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89590 -0.00015 0.00015 0.00008 0.00024 2.89614 R2 2.06840 -0.00021 -0.00016 -0.00028 -0.00044 2.06796 R3 2.06895 0.00031 0.00037 0.00044 0.00081 2.06976 R4 2.07215 -0.00032 -0.00025 -0.00049 -0.00074 2.07141 R5 2.91022 -0.00168 -0.00066 -0.00424 -0.00490 2.90532 R6 2.07601 -0.00059 -0.00010 -0.00118 -0.00129 2.07472 R7 2.07316 -0.00013 -0.00063 0.00034 -0.00030 2.07286 R8 2.95381 0.00014 -0.00331 -0.00068 -0.00352 2.95029 R9 2.07264 -0.00021 -0.00072 -0.00015 -0.00087 2.07177 R10 2.79444 -0.00006 0.00408 0.00015 0.00487 2.79931 R11 2.93217 0.00075 0.00355 0.00233 0.00726 2.93942 R12 2.06895 0.00047 0.00050 0.00126 0.00176 2.07071 R13 2.07618 -0.00139 -0.00137 -0.00241 -0.00378 2.07240 R14 2.90771 -0.00068 0.00220 -0.00337 -0.00117 2.90654 R15 2.06142 -0.00115 -0.00228 0.00002 -0.00226 2.05916 R16 2.81524 -0.00112 -0.00223 -0.00374 -0.00569 2.80955 R17 2.89064 0.00138 0.00035 0.00321 0.00356 2.89420 R18 2.07392 0.00018 0.00016 0.00044 0.00060 2.07451 R19 2.07675 -0.00102 -0.00057 -0.00182 -0.00238 2.07436 R20 2.06781 -0.00014 -0.00010 -0.00001 -0.00011 2.06770 R21 2.07049 0.00002 0.00017 0.00013 0.00030 2.07079 R22 2.07241 -0.00026 -0.00025 -0.00033 -0.00058 2.07183 R23 2.48267 0.00383 0.00942 0.00457 0.01409 2.49676 R24 2.81657 -0.00137 -0.00276 -0.00285 -0.00560 2.81097 R25 2.84057 -0.00084 0.00319 -0.00259 0.00051 2.84108 R26 2.44373 -0.00208 -0.00885 -0.00334 -0.01226 2.43147 R27 2.91135 -0.00000 -0.00120 -0.00036 -0.00168 2.90967 R28 2.07646 -0.00038 -0.00025 -0.00062 -0.00087 2.07559 R29 2.06518 -0.00025 -0.00018 -0.00032 -0.00050 2.06468 R30 2.91045 0.00061 -0.00041 0.00122 0.00115 2.91160 R31 2.06347 -0.00054 -0.00014 -0.00087 -0.00101 2.06247 R32 2.06834 -0.00041 -0.00004 -0.00062 -0.00066 2.06768 R33 2.06943 -0.00070 0.00011 -0.00142 -0.00130 2.06812 R34 2.06636 -0.00055 0.00002 -0.00075 -0.00073 2.06563 R35 1.89707 0.01324 0.09338 -0.00064 0.09213 1.98920 R36 2.55030 -0.00125 -0.00842 -0.00257 -0.01163 2.53867 R37 2.79275 -0.00089 0.00069 -0.00112 -0.00010 2.79265 R38 2.86598 -0.00045 -0.00325 -0.00243 -0.00594 2.86004 R39 2.36283 -0.00106 0.01134 -0.00329 0.00664 2.36948 R40 2.90518 0.00040 0.00143 0.00091 0.00211 2.90729 R41 2.07410 0.00053 -0.00001 0.00166 0.00165 2.07575 R42 2.06859 -0.00091 -0.00011 -0.00190 -0.00201 2.06658 R43 2.91033 0.00048 0.00268 0.00084 0.00360 2.91394 R44 2.06575 -0.00088 -0.00054 -0.00165 -0.00219 2.06356 R45 2.06853 -0.00015 -0.00074 0.00010 -0.00064 2.06789 R46 2.07640 0.00026 -0.00092 0.00090 -0.00002 2.07638 R47 2.06218 -0.00038 -0.00015 -0.00094 -0.00109 2.06109 R48 2.94673 0.00066 -0.13814 -0.00121 -0.14008 2.80666 A1 1.92677 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-0.00476 3.04683 D1 3.11074 0.00019 0.00184 0.00337 0.00521 3.11594 D2 -0.98178 -0.00006 0.00005 0.00085 0.00090 -0.98088 D3 1.03889 0.00003 0.00126 -0.00002 0.00123 1.04012 D4 -1.07076 0.00013 0.00114 0.00280 0.00394 -1.06682 D5 1.11991 -0.00013 -0.00066 0.00028 -0.00037 1.11954 D6 3.14058 -0.00003 0.00055 -0.00059 -0.00004 3.14054 D7 1.02952 0.00011 0.00181 0.00266 0.00447 1.03399 D8 -3.06299 -0.00014 0.00001 0.00014 0.00016 -3.06283 D9 -1.04232 -0.00005 0.00122 -0.00073 0.00049 -1.04183 D10 -2.91054 -0.00054 -0.01456 -0.02362 -0.03834 -2.94889 D11 -0.83708 -0.00030 -0.00811 -0.02077 -0.02901 -0.86610 D12 1.16696 -0.00105 -0.00810 -0.02735 -0.03513 1.13183 D13 1.17237 0.00012 -0.01243 -0.01898 -0.03157 1.14079 D14 -3.03735 0.00035 -0.00598 -0.01613 -0.02224 -3.05960 D15 -1.03331 -0.00040 -0.00598 -0.02271 -0.02836 -1.06167 D16 -0.82026 0.00003 -0.01290 -0.01887 -0.03196 -0.85221 D17 1.25321 0.00027 -0.00646 -0.01602 -0.02263 1.23058 D18 -3.02594 -0.00048 -0.00645 -0.02260 -0.02874 -3.05468 D19 2.28452 0.00048 0.04410 0.00955 0.05265 2.33717 D20 -1.86720 0.00025 0.05491 0.00256 0.05751 -1.80968 D21 0.15828 0.00024 0.04901 0.00583 0.05444 0.21272 D22 0.21947 -0.00004 0.03846 0.00618 0.04362 0.26309 D23 2.35094 -0.00027 0.04928 -0.00081 0.04848 2.39942 D24 -1.90677 -0.00028 0.04338 0.00246 0.04541 -1.86136 D25 -1.77825 0.00010 0.03440 0.01330 0.04582 -1.73244 D26 0.35322 -0.00014 0.04521 0.00631 0.05068 0.40390 D27 2.37869 -0.00015 0.03932 0.00958 0.04761 2.42630 D28 -2.85553 -0.00033 0.03477 0.00153 0.03580 -2.81973 D29 0.56483 -0.00049 0.02273 -0.01343 0.00908 0.57390 D30 1.19493 0.00016 0.04229 -0.00062 0.04135 1.23629 D31 -1.66790 0.00001 0.03025 -0.01559 0.01463 -1.65326 D32 -0.83202 -0.00022 0.03616 0.00090 0.03648 -0.79554 D33 2.58834 -0.00038 0.02412 -0.01406 0.00976 2.59809 D34 -1.55697 -0.00019 -0.07854 -0.00046 -0.07945 -1.63642 D35 0.52094 -0.00002 -0.08203 0.00174 -0.08088 0.44006 D36 2.52988 -0.00023 -0.07969 0.00173 -0.07843 2.45145 D37 2.60511 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-0.85093 D74 0.22369 -0.00015 0.00711 -0.00173 0.00593 0.22961 D75 -1.87493 -0.00012 0.00815 -0.00134 0.00695 -1.86798 D76 2.34506 -0.00019 0.00763 -0.00335 0.00441 2.34947 D77 -0.29426 -0.00005 -0.00436 -0.00100 -0.00492 -0.29917 D78 1.79204 0.00008 -0.00458 -0.00028 -0.00495 1.78709 D79 -2.44576 0.00019 -0.00564 0.00127 -0.00447 -2.45024 D80 2.86050 -0.00019 -0.00340 -0.00524 -0.00751 2.85299 D81 -1.33639 -0.00005 -0.00362 -0.00452 -0.00754 -1.34393 D82 0.70899 0.00006 -0.00468 -0.00297 -0.00706 0.70193 D83 0.20108 0.00008 0.03039 -0.00280 0.02550 0.22658 D84 -2.95606 0.00023 0.02915 0.00224 0.02852 -2.92753 D85 0.40567 0.00016 0.00899 0.00033 0.00922 0.41489 D86 2.52637 0.00023 0.00821 0.00116 0.00924 2.53561 D87 -1.65059 0.00001 0.00900 -0.00059 0.00825 -1.64234 D88 -1.62070 -0.00003 0.00897 -0.00101 0.00805 -1.61265 D89 0.50001 0.00004 0.00819 -0.00018 0.00806 0.50807 D90 2.60623 -0.00018 0.00898 -0.00194 0.00708 2.61331 D91 2.50841 0.00012 0.01027 0.00054 0.01092 2.51933 D92 -1.65407 0.00019 0.00950 0.00137 0.01094 -1.64313 D93 0.45215 -0.00003 0.01028 -0.00039 0.00996 0.46210 D94 -0.38634 -0.00014 -0.00942 0.00059 -0.00909 -0.39544 D95 1.66712 -0.00032 -0.00837 -0.00058 -0.00898 1.65814 D96 -2.45602 -0.00037 -0.01193 -0.00094 -0.01289 -2.46892 D97 -2.52454 0.00025 -0.00844 0.00321 -0.00541 -2.52995 D98 -0.47108 0.00007 -0.00739 0.00204 -0.00530 -0.47637 D99 1.68897 0.00002 -0.01095 0.00168 -0.00921 1.67976 D100 1.66699 0.00025 -0.00880 0.00278 -0.00619 1.66079 D101 -2.56274 0.00007 -0.00774 0.00161 -0.00608 -2.56882 D102 -0.40269 0.00002 -0.01131 0.00125 -0.01000 -0.41269 D103 1.12008 -0.00039 -0.11642 0.04321 -0.07253 1.04755 D104 -3.04481 0.00063 0.01169 0.00010 0.01249 -3.03232 D105 0.07639 0.00033 0.01257 -0.00782 0.00507 0.08146 D106 -0.14599 0.00040 0.02111 0.01212 0.03323 -0.11276 D107 2.97521 0.00010 0.02199 0.00420 0.02581 3.00102 D108 -2.98845 -0.00021 -0.02276 0.00029 -0.02252 -3.01096 D109 1.21385 -0.00014 -0.02712 -0.00165 -0.02902 1.18482 D110 -0.87418 -0.00015 -0.02315 -0.00141 -0.02450 -0.89868 D111 0.41013 -0.00029 -0.03468 -0.01303 -0.04760 0.36254 D112 -1.67076 -0.00021 -0.03903 -0.01498 -0.05410 -1.72486 D113 2.52440 -0.00023 -0.03507 -0.01473 -0.04958 2.47482 D114 -0.18298 -0.00050 0.00167 -0.00631 -0.00485 -0.18783 D115 1.90643 -0.00013 0.00754 -0.00884 -0.00144 1.90499 D116 -2.33577 -0.00016 0.00502 -0.00930 -0.00442 -2.34018 D117 2.97972 -0.00019 0.00094 0.00179 0.00276 2.98248 D118 -1.21406 0.00018 0.00681 -0.00075 0.00617 -1.20789 D119 0.82693 0.00016 0.00429 -0.00121 0.00320 0.83013 D120 -1.77193 0.00155 -0.03198 0.00934 -0.02113 -1.79307 D121 1.34580 0.00119 -0.03086 0.00012 -0.02963 1.31617 D122 0.41616 0.00029 -0.02224 -0.00165 -0.02384 0.39232 D123 2.54809 0.00003 -0.02553 -0.00298 -0.02842 2.51967 D124 -1.62050 -0.00010 -0.02834 -0.00444 -0.03281 -1.65331 D125 -1.62637 0.00043 -0.02575 0.00557 -0.02018 -1.64656 D126 0.50555 0.00017 -0.02903 0.00425 -0.02476 0.48079 D127 2.62015 0.00004 -0.03184 0.00278 -0.02915 2.59100 D128 2.51718 0.00026 -0.02607 0.00527 -0.02076 2.49641 D129 -1.63408 0.00000 -0.02935 0.00395 -0.02534 -1.65943 D130 0.48052 -0.00013 -0.03216 0.00248 -0.02973 0.45078 D131 -0.49425 0.00013 0.03320 0.00916 0.04221 -0.45204 D132 1.55865 0.00017 0.03523 0.01121 0.04645 1.60510 D133 -2.59338 0.00037 0.03662 0.01202 0.04843 -2.54495 D134 -2.64567 0.00022 0.03683 0.01233 0.04906 -2.59661 D135 -0.59276 0.00026 0.03886 0.01438 0.05330 -0.53946 D136 1.53839 0.00045 0.04025 0.01519 0.05528 1.59367 D137 1.55003 0.00013 0.03842 0.01119 0.04962 1.59966 D138 -2.68025 0.00017 0.04045 0.01324 0.05386 -2.62638 D139 -0.54909 0.00037 0.04184 0.01405 0.05584 -0.49325 D140 0.25659 -0.00054 0.07003 -0.04441 0.02662 0.28321 Item Value Threshold Converged? Maximum Force 0.013242 0.000450 NO RMS Force 0.000943 0.000300 NO Maximum Displacement 0.342908 0.001800 NO RMS Displacement 0.080961 0.001200 NO Predicted change in Energy=-5.325482D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.369208 -0.643239 0.656548 2 6 0 -0.047840 0.164517 1.918700 3 6 0 1.454225 0.397656 2.149203 4 6 0 1.781674 0.975843 3.561966 5 6 0 2.969188 0.239128 4.245023 6 6 0 2.505579 -0.903256 5.164641 7 6 0 3.636061 -1.796081 5.684742 8 1 0 3.232089 -2.607248 6.297964 9 1 0 4.194502 -2.250290 4.858516 10 1 0 4.351460 -1.243281 6.304929 11 1 0 1.909324 -0.501553 5.994247 12 1 0 1.810339 -1.511022 4.571160 13 1 0 3.594466 -0.195235 3.465463 14 7 0 3.851534 1.191207 4.969894 15 6 0 5.023913 1.633062 4.550442 16 6 0 5.709708 2.466767 5.596837 17 6 0 4.561102 2.819082 6.559832 18 6 0 3.527877 1.699493 6.329874 19 1 0 3.628575 0.880130 7.048362 20 1 0 2.493229 2.051426 6.351679 21 1 0 4.878506 2.871420 7.602756 22 1 0 4.131144 3.788782 6.291455 23 1 0 6.487100 1.850303 6.068027 24 1 0 6.209539 3.326535 5.144399 25 8 0 5.596788 1.421556 3.417912 26 1 0 2.005627 2.044283 3.467113 27 1 0 0.894985 0.904318 4.203332 28 1 0 1.953048 -0.573947 2.053783 29 7 0 2.053944 1.237435 1.086444 30 6 0 3.381490 1.265294 0.882503 31 6 0 3.728798 2.313461 -0.152539 32 6 0 2.362602 2.715586 -0.734514 33 6 0 1.357278 2.324361 0.367301 34 1 0 1.156311 3.154812 1.058145 35 1 0 0.403419 1.981003 -0.034994 36 1 0 2.294638 3.774681 -0.991695 37 1 0 2.156198 2.136503 -1.639781 38 1 0 4.234628 3.145202 0.356299 39 1 0 4.435541 1.910905 -0.883558 40 8 0 4.193595 0.537012 1.500800 41 1 0 -0.585276 1.121874 1.920662 42 1 0 -0.418770 -0.384172 2.793094 43 1 0 -1.448976 -0.795640 0.564849 44 1 0 -0.025479 -0.149838 -0.258887 45 1 0 0.104563 -1.631005 0.693836 46 1 0 5.049979 1.008281 2.619006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532572 0.000000 3 C 2.576119 1.537427 0.000000 4 C 3.960957 2.589535 1.561225 0.000000 5 C 4.980022 3.810486 2.590889 1.555476 0.000000 6 C 5.353028 4.265703 3.448273 2.573639 1.538074 7 C 6.531000 5.621223 4.698184 3.953289 2.580617 8 H 6.975116 6.133398 5.422404 4.735814 3.519309 9 H 6.408322 5.698357 4.675587 4.232105 2.841649 10 H 7.385727 6.369831 5.325102 4.364878 2.889883 11 H 5.805412 4.569925 3.974928 2.848680 2.175247 12 H 4.563732 3.646340 3.104149 2.683988 2.124222 13 H 4.878670 3.973448 2.581607 2.160313 1.089660 14 N 6.307520 5.056579 3.785910 2.512561 1.486750 15 C 7.030626 5.899607 4.476030 3.452699 2.501644 16 C 8.428038 7.209605 5.854617 4.668298 3.781564 17 C 8.434713 7.058978 5.913513 4.484412 3.814275 18 C 7.270646 5.882207 4.844876 3.351747 2.606032 19 H 7.691437 6.351500 5.381666 3.946537 2.950319 20 H 6.920208 5.446903 4.634144 3.073383 2.819390 21 H 9.388352 7.994042 6.898294 5.432455 4.674273 22 H 8.464523 7.051254 5.985305 4.569764 4.258881 23 H 9.083547 7.922388 6.541957 5.402412 4.277258 24 H 8.898305 7.717401 6.337393 5.256980 4.565176 25 O 6.890691 5.974078 4.451834 3.843762 2.997754 26 H 4.556522 3.185566 2.179980 1.095772 2.189105 27 H 4.070970 2.579877 2.188356 1.096669 2.178654 28 H 2.711078 2.137084 1.096332 2.169294 2.548561 29 N 3.097324 2.502259 1.481333 2.504151 3.436701 30 C 4.214415 3.747762 2.464077 3.134122 3.539711 31 C 5.117651 4.813625 3.760586 4.402052 4.921221 32 C 4.547477 4.399742 3.809695 4.671609 5.594335 33 C 3.445442 3.007677 2.626169 3.493493 4.688622 34 H 4.112625 3.336525 2.980112 3.377589 4.684435 35 H 2.821672 2.705582 2.895150 3.980961 5.285437 36 H 5.415792 5.195275 4.687839 5.369586 6.354398 37 H 4.402019 4.627018 4.227618 5.342806 6.236337 38 H 5.969736 5.446568 4.300483 4.582510 5.016849 39 H 5.655193 5.568055 4.513958 5.261183 5.589936 40 O 4.787998 4.278219 2.818509 3.202865 3.019713 41 H 2.181810 1.097895 2.176301 2.884035 4.337754 42 H 2.152766 1.096911 2.129310 2.698659 3.738296 43 H 1.094318 2.172095 3.516064 4.749522 5.842482 44 H 1.095270 2.200274 2.878918 4.374000 5.422594 45 H 1.096144 2.178858 2.838159 4.223095 4.930964 46 H 5.995528 5.214415 3.677367 3.401771 2.750495 6 7 8 9 10 6 C 0.000000 7 C 1.531545 0.000000 8 H 2.171595 1.094178 0.000000 9 H 2.181897 1.095815 1.767956 0.000000 10 H 2.196167 1.096364 1.764496 1.769410 0.000000 11 H 1.097784 2.180187 2.505175 3.093542 2.571131 12 H 1.097706 2.157449 2.490972 2.512633 3.087870 13 H 2.138732 2.736720 3.737938 2.554190 3.119937 14 N 2.497258 3.079176 4.071332 3.460337 2.821166 15 C 3.626589 3.869340 4.923890 3.982870 3.435661 16 C 4.670149 4.741267 5.689974 5.009151 4.013812 17 C 4.475213 4.787611 5.592844 5.359795 4.075748 18 C 3.029383 3.556253 4.317004 4.267326 3.055951 19 H 2.826656 3.003601 3.589164 3.862023 2.363077 20 H 3.184235 4.068683 4.717207 4.860928 3.782896 21 H 5.081670 5.196924 5.867621 5.850695 4.346597 22 H 5.091894 5.639494 6.458911 6.207069 5.036902 23 H 4.924500 4.644507 5.524285 4.851163 3.766609 24 H 5.622354 5.758121 6.738375 5.936588 5.067792 25 O 4.243982 4.397289 5.487965 4.186191 4.121537 26 H 3.437956 4.724891 5.581637 5.017025 4.936012 27 H 2.604890 4.123133 4.709632 4.611684 4.579969 28 H 3.176660 4.184496 4.876815 3.962419 4.926726 29 N 4.627983 5.731462 6.582519 5.565496 6.218129 30 C 4.879194 5.700730 6.659288 5.369264 6.052809 31 C 6.333714 7.139383 8.128289 6.793775 7.398447 32 C 6.922174 7.948817 8.862524 7.700505 8.317569 33 C 5.894961 7.102540 7.937786 7.010583 7.546431 34 H 5.928891 7.215671 8.060142 7.272451 7.555194 35 H 6.306681 7.578372 8.316236 7.498172 8.134965 36 H 7.734860 8.798160 9.733805 8.610153 9.091270 37 H 7.460721 8.444160 9.309592 8.101018 8.908453 38 H 6.519185 7.291561 8.330615 7.027296 7.393148 39 H 6.944420 7.584424 8.569497 7.095426 7.850498 40 O 4.283398 4.822814 5.815810 4.363864 5.125819 41 H 4.917107 6.364154 6.902130 6.545896 7.013353 42 H 3.800724 5.176560 5.527653 5.388009 5.985495 43 H 6.066974 7.285039 7.619901 7.238813 8.172757 44 H 6.032292 7.172427 7.722882 6.957582 7.964728 45 H 5.126656 6.116198 6.491589 5.869896 7.047754 46 H 4.075316 4.388889 5.469141 4.045433 4.375327 11 12 13 14 15 11 H 0.000000 12 H 1.747570 0.000000 13 H 3.054223 2.477291 0.000000 14 N 2.772528 3.409913 2.061945 0.000000 15 C 4.042501 4.495859 2.561868 1.321229 0.000000 16 C 4.838571 5.663912 4.012887 2.339428 1.503437 17 C 4.287007 5.501938 4.426694 2.383562 2.378757 18 C 2.752628 4.043565 3.435008 1.487500 2.325707 19 H 2.444591 3.893599 3.740954 2.113412 2.958628 20 H 2.643180 4.040745 3.819745 2.119976 3.134301 21 H 4.772870 6.148986 5.307573 3.287819 3.297165 22 H 4.840639 6.036014 4.913924 2.927815 2.911235 23 H 5.147106 5.950732 4.396010 2.930275 2.119240 24 H 5.819652 6.563804 4.696840 3.185948 2.150895 25 O 4.892160 4.926174 2.574018 2.346831 1.286679 26 H 3.588448 3.727902 2.745880 2.528530 3.233072 27 H 2.492535 2.609029 3.006770 3.067752 4.207088 28 H 3.941371 2.689918 2.197843 3.901759 4.531490 29 N 5.208792 4.444840 3.175765 4.279562 4.580013 30 C 5.605260 4.876744 2.974927 4.114996 4.035664 31 C 7.001268 6.373420 4.404718 5.245363 4.925271 32 C 7.472059 6.805835 5.256442 6.089411 6.015413 33 C 6.320843 5.708577 4.577333 5.356230 5.605423 34 H 6.188791 5.876992 4.791930 5.140209 5.428646 35 H 6.691978 5.948975 5.212676 6.128799 6.518914 36 H 8.199879 7.688859 6.108686 6.681228 6.538406 37 H 8.080758 7.211091 5.793887 6.888798 6.840767 38 H 7.105794 6.732209 4.608170 5.024949 4.527733 39 H 7.714008 6.953792 4.904816 5.926376 5.472818 40 O 5.146608 4.393343 2.180606 3.546771 3.345305 41 H 5.045061 4.438045 4.646658 5.384042 6.216113 42 H 3.959946 3.065980 4.073553 5.045371 6.064676 43 H 6.390855 5.213964 5.848961 7.172683 7.980089 44 H 6.555062 5.343444 5.193923 6.646035 7.197550 45 H 5.712021 4.237654 4.682176 6.347389 7.051776 46 H 4.851346 4.544564 2.069652 2.645072 2.030142 16 17 18 19 20 16 C 0.000000 17 C 1.539733 0.000000 18 C 2.426198 1.540752 0.000000 19 H 2.992567 2.206311 1.094404 0.000000 20 H 3.329869 2.215564 1.093082 1.773784 0.000000 21 H 2.208699 1.091410 2.194958 2.415558 2.815517 22 H 2.173034 1.094169 2.174979 3.047251 2.388472 23 H 1.098357 2.211306 2.974611 3.173871 4.008980 24 H 1.092581 2.231211 3.353197 4.033776 4.110279 25 O 2.419283 3.591292 3.582899 4.164993 4.316920 26 H 4.293534 4.086034 3.260602 4.100555 2.925496 27 H 5.250206 4.760234 3.476579 3.945540 2.913011 28 H 5.992635 6.214424 5.092501 5.465120 5.065203 29 N 5.934603 6.224582 5.466218 6.176697 5.345863 30 C 5.393430 6.003150 5.466609 6.182816 5.596329 31 C 6.082996 6.782647 6.514522 7.342850 6.625718 32 C 7.165964 7.619160 7.231590 8.095971 7.118448 33 C 6.805290 6.989755 6.376067 7.202857 6.097348 34 H 6.465799 6.478725 5.960990 6.867966 5.570127 35 H 7.753076 7.840946 7.095986 7.860501 6.720257 36 H 7.535390 7.942014 7.709258 8.648718 7.545475 37 H 8.068776 8.572230 8.098634 8.901134 7.999016 38 H 5.486290 6.220672 6.186531 7.090948 6.338249 39 H 6.627821 7.499640 7.273387 8.039219 7.492729 40 O 4.774942 5.562078 5.011437 5.586807 5.358705 41 H 7.412815 7.133556 6.057460 6.641407 5.474959 42 H 7.317586 7.017712 5.694426 6.007225 5.203403 43 H 9.338681 9.226433 8.014379 8.403907 7.558714 44 H 8.603981 8.737627 7.710910 8.234611 7.408713 45 H 8.499930 8.606621 7.387572 7.687942 7.160811 46 H 3.380814 4.364414 4.070026 4.653601 4.643056 21 22 23 24 25 21 H 0.000000 22 H 1.766243 0.000000 23 H 2.446558 3.059109 0.000000 24 H 2.832366 2.418498 1.763347 0.000000 25 O 4.486753 4.001139 2.828355 2.642946 0.000000 26 H 5.103052 3.941828 5.185170 4.704289 3.645086 27 H 5.594106 4.811768 5.970237 5.915845 4.794931 28 H 7.156812 6.460291 6.522942 6.548541 4.372610 29 N 7.287687 6.157619 6.696615 6.172545 4.245161 30 C 7.069831 6.015541 6.072620 5.514557 3.370499 31 C 7.859882 6.622953 6.820425 5.936156 4.127106 32 C 8.710002 7.324188 8.002173 7.052220 5.420067 33 C 8.065366 6.703317 7.683624 6.882547 5.300446 34 H 7.534387 6.053023 7.430880 6.500928 5.318883 35 H 8.896880 7.562271 8.618302 7.896049 6.261519 36 H 9.019803 7.511140 8.433247 7.292389 5.990495 37 H 9.663103 8.338761 8.845842 7.991923 6.158658 38 H 7.280156 5.970844 6.274889 5.182572 3.768277 39 H 8.551979 7.422930 7.248249 6.441067 4.482255 40 O 6.569051 5.790361 5.276786 5.012114 2.535091 41 H 8.074654 6.961383 8.231024 7.837253 6.367848 42 H 7.860844 7.096040 7.962984 7.951884 6.311734 43 H 10.149704 9.216761 10.013356 9.829418 7.918252 44 H 9.745897 8.700415 9.297531 8.952995 6.899131 45 H 9.528670 8.770449 9.040919 9.036340 6.848595 46 H 5.323388 4.697055 3.830152 3.618908 1.052638 26 27 28 29 30 26 H 0.000000 27 H 1.753586 0.000000 28 H 2.975802 2.815195 0.000000 29 N 2.514145 3.342027 2.055975 0.000000 30 C 3.029858 4.164243 2.606751 1.343409 0.000000 31 C 4.017917 5.384217 4.044536 2.344791 1.513469 32 C 4.269865 5.460487 4.331670 2.365605 2.399214 33 C 3.179250 4.116475 3.405782 1.477808 2.341898 34 H 2.785272 3.876238 3.940778 2.117281 2.924474 35 H 3.851730 4.400488 3.645834 2.129495 3.197334 36 H 4.791531 6.098059 5.319980 3.288497 3.315251 37 H 5.109945 6.103352 4.585872 2.872469 2.936368 38 H 3.982164 5.565468 4.681787 2.987987 2.130443 39 H 4.985039 6.278950 4.578782 3.163302 2.155646 40 O 3.305368 4.280119 2.561263 2.289190 1.253874 41 H 3.155175 2.729302 3.055588 2.770335 4.102875 42 H 3.497055 2.318389 2.491609 3.414173 4.562135 43 H 5.331283 4.650007 3.720193 4.083614 5.261345 44 H 4.777304 4.676526 3.072927 2.838739 3.861710 45 H 4.981250 4.401045 2.526603 3.490297 4.377487 46 H 3.325759 4.448019 3.523337 3.373053 2.421850 31 32 33 34 35 31 C 0.000000 32 C 1.538471 0.000000 33 C 2.427850 1.541989 0.000000 34 H 2.965015 2.204922 1.098773 0.000000 35 H 3.344023 2.206204 1.090680 1.771899 0.000000 36 H 2.212727 1.091990 2.197486 2.425256 2.776557 37 H 2.171698 1.094280 2.168396 3.052135 2.381545 38 H 1.098441 2.208829 2.992163 3.157327 4.023261 39 H 1.093585 2.228633 3.348328 4.008848 4.121042 40 O 2.470898 3.618750 3.538944 4.034094 4.336958 41 H 4.932472 4.275496 2.762684 2.812455 2.353765 42 H 5.758150 5.457889 4.046600 4.244448 3.777318 43 H 6.081981 5.342769 4.201011 4.757829 3.391302 44 H 4.491519 3.760293 2.902721 3.748588 2.185078 45 H 5.423121 5.102134 4.161831 4.913547 3.696905 46 H 3.336237 4.624174 4.520872 4.712169 5.438789 36 37 38 39 40 36 H 0.000000 37 H 1.767147 0.000000 38 H 2.444769 3.053142 0.000000 39 H 2.840567 2.412088 1.760994 0.000000 40 O 4.505671 4.070946 2.848547 2.762478 0.000000 41 H 4.879868 4.606724 5.456424 5.804725 4.832800 42 H 6.243658 5.712674 6.328393 6.507649 4.877757 43 H 6.109444 5.143456 6.919326 6.637079 5.872867 44 H 4.617553 3.448759 5.420724 4.953542 4.622644 45 H 6.071152 4.883553 6.323252 5.812974 4.698049 46 H 5.318086 5.271064 3.217308 3.668818 1.485218 41 42 43 44 45 41 H 0.000000 42 H 1.748438 0.000000 43 H 2.502212 2.489118 0.000000 44 H 2.584774 3.086127 1.766903 0.000000 45 H 3.091815 2.497070 1.768603 1.765912 0.000000 46 H 5.679498 5.645923 7.050540 5.948427 5.926993 46 46 H 0.000000 Stoichiometry C15H27N2O2(1+) Framework group C1[X(C15H27N2O2)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.728715 2.416073 0.036698 2 6 0 -2.468023 2.120089 -0.782952 3 6 0 -1.533239 1.080467 -0.143385 4 6 0 -0.138741 0.990074 -0.839537 5 6 0 1.034935 0.971285 0.181070 6 6 0 1.608303 2.373274 0.448179 7 6 0 2.611488 2.437691 1.603646 8 1 0 2.947416 3.466887 1.762186 9 1 0 2.161574 2.086925 2.539248 10 1 0 3.503415 1.828630 1.415167 11 1 0 2.042572 2.785033 -0.472145 12 1 0 0.749373 3.016159 0.680339 13 1 0 0.658422 0.581021 1.126210 14 7 0 2.100785 0.023059 -0.237566 15 6 0 2.307943 -1.180546 0.266483 16 6 0 3.558208 -1.806274 -0.286350 17 6 0 3.839245 -0.957920 -1.540181 18 6 0 3.131304 0.379306 -1.249384 19 1 0 3.805353 1.127704 -0.821274 20 1 0 2.646422 0.814498 -2.127065 21 1 0 4.904595 -0.820341 -1.733253 22 1 0 3.397820 -1.433547 -2.421164 23 1 0 4.347155 -1.719253 0.472844 24 1 0 3.409529 -2.871800 -0.476832 25 8 0 1.598372 -1.815232 1.132063 26 1 0 -0.109350 0.090164 -1.464049 27 1 0 -0.011786 1.840117 -1.520705 28 1 0 -1.375759 1.381629 0.898941 29 7 0 -2.165954 -0.256348 -0.060044 30 6 0 -1.696095 -1.202163 0.770267 31 6 0 -2.427219 -2.507477 0.541792 32 6 0 -3.600764 -2.111307 -0.370750 33 6 0 -3.130659 -0.802648 -1.037191 34 1 0 -2.623459 -0.984715 -1.994740 35 1 0 -3.948189 -0.103030 -1.215414 36 1 0 -3.855533 -2.875943 -1.107545 37 1 0 -4.493225 -1.914687 0.231165 38 1 0 -1.733988 -3.210493 0.060366 39 1 0 -2.721524 -2.954045 1.495673 40 8 0 -0.762109 -1.008757 1.584186 41 1 0 -2.725960 1.819590 -1.806935 42 1 0 -1.887292 3.045151 -0.884074 43 1 0 -4.336058 3.179895 -0.458521 44 1 0 -4.358692 1.531005 0.175982 45 1 0 -3.467669 2.792218 1.032640 46 1 0 0.633093 -1.473369 1.375812 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5301243 0.2595673 0.2079529 Standard basis: 6-31G(d) (6D, 7F) There are 339 symmetry adapted cartesian basis functions of A symmetry. There are 339 symmetry adapted basis functions of A symmetry. 339 basis functions, 640 primitive gaussians, 339 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1614.6981983573 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 339 RedAO= T EigKep= 2.36D-03 NBF= 339 NBsUse= 339 1.00D-06 EigRej= -1.00D+00 NBFU= 339 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134864/Gau-1891055.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999979 0.005493 -0.003121 -0.001324 Ang= 0.74 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -847.647193333 A.U. after 12 cycles NFock= 12 Conv=0.69D-08 -V/T= 2.0098 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 -0.000107315 -0.000208495 -0.000083914 2 6 0.000238766 0.000159965 0.000392192 3 6 0.000022079 -0.000223661 0.000146502 4 6 -0.000669984 0.000269704 0.000201298 5 6 0.000138397 0.000210490 -0.000048244 6 6 0.000028711 -0.000142613 -0.000221381 7 6 0.000003890 -0.000134574 0.000191361 8 1 0.000057895 0.000060740 -0.000092839 9 1 -0.000017582 0.000014215 -0.000017488 10 1 -0.000057495 -0.000053758 -0.000014881 11 1 0.000098875 0.000106792 -0.000007012 12 1 0.000112981 0.000107538 0.000054799 13 1 -0.000166288 0.000216287 0.000086244 14 7 -0.000070092 -0.000148071 0.000252380 15 6 -0.001078292 -0.000115631 -0.000554660 16 6 0.000368426 -0.000425769 -0.000242469 17 6 -0.000215539 0.000260408 0.000096185 18 6 0.000059841 -0.000361730 -0.000443055 19 1 -0.000059227 0.000084924 -0.000043228 20 1 0.000165807 0.000035833 -0.000031766 21 1 0.000070714 -0.000010547 -0.000135214 22 1 0.000037715 -0.000134413 0.000065825 23 1 -0.000043614 0.000128390 -0.000007906 24 1 -0.000055563 -0.000052591 0.000092739 25 8 -0.002635250 -0.002312785 -0.006417061 26 1 0.000124754 0.000002207 -0.000043471 27 1 0.000276511 0.000003402 -0.000194680 28 1 0.000090511 0.000027147 -0.000148988 29 7 -0.000230229 0.000755884 -0.000419567 30 6 0.000154848 -0.000701747 0.001034822 31 6 0.000067117 -0.000074600 -0.000593057 32 6 0.000026946 -0.000260621 -0.000429861 33 6 -0.000215008 0.000010037 0.000729662 34 1 -0.000226824 -0.000014842 -0.000104682 35 1 0.000241826 0.000140106 0.000028960 36 1 0.000013203 -0.000125465 0.000058128 37 1 0.000093766 0.000183354 0.000042820 38 1 -0.000039398 -0.000005977 0.000075763 39 1 -0.000134964 0.000184128 0.000120003 40 8 0.001678529 0.000349525 -0.000836280 41 1 -0.000001338 -0.000022642 -0.000030486 42 1 0.000072602 0.000073768 -0.000121314 43 1 0.000068148 0.000001450 -0.000015744 44 1 -0.000053262 -0.000175721 0.000111930 45 1 -0.000036607 0.000087080 -0.000011045 46 1 0.001801014 0.002232876 0.007528684 ------------------------------------------------------------------- Cartesian Forces: Max 0.007528684 RMS 0.000970342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007788038 RMS 0.000500243 Search for a local minimum. Step number 20 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 DE= -3.28D-04 DEPred=-5.33D-04 R= 6.16D-01 TightC=F SS= 1.41D+00 RLast= 4.40D-01 DXNew= 3.7484D+00 1.3203D+00 Trust test= 6.16D-01 RLast= 4.40D-01 DXMaxT set to 2.23D+00 ITU= 1 0 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 0 0 1 0 Eigenvalues --- 0.00196 0.00238 0.00281 0.00303 0.00344 Eigenvalues --- 0.00428 0.00451 0.00523 0.00907 0.01001 Eigenvalues --- 0.01030 0.01137 0.01207 0.01543 0.01603 Eigenvalues --- 0.02068 0.03003 0.03144 0.03270 0.03490 Eigenvalues --- 0.03502 0.03563 0.03637 0.03743 0.03847 Eigenvalues --- 0.04424 0.04725 0.04741 0.04821 0.04871 Eigenvalues --- 0.04946 0.05054 0.05180 0.05214 0.05307 Eigenvalues --- 0.05312 0.05508 0.05528 0.05580 0.05654 Eigenvalues --- 0.05751 0.05851 0.06030 0.06171 0.06750 Eigenvalues --- 0.06849 0.06962 0.06980 0.07502 0.07911 Eigenvalues --- 0.08320 0.08378 0.08445 0.08498 0.08539 Eigenvalues --- 0.08608 0.08637 0.09246 0.09396 0.09808 Eigenvalues --- 0.10859 0.11067 0.11506 0.12445 0.12500 Eigenvalues --- 0.13507 0.15948 0.15987 0.15992 0.16011 Eigenvalues --- 0.16043 0.16088 0.16962 0.17456 0.17966 Eigenvalues --- 0.19378 0.20742 0.21724 0.21917 0.22307 Eigenvalues --- 0.22554 0.22988 0.23429 0.24456 0.25057 Eigenvalues --- 0.27215 0.27662 0.27803 0.27874 0.27925 Eigenvalues --- 0.28087 0.28182 0.28352 0.29016 0.29053 Eigenvalues --- 0.29814 0.30107 0.31875 0.31894 0.31908 Eigenvalues --- 0.31929 0.31979 0.31992 0.32003 0.32008 Eigenvalues --- 0.32022 0.32042 0.32046 0.32062 0.32080 Eigenvalues --- 0.32095 0.32111 0.32139 0.32163 0.32185 Eigenvalues --- 0.32206 0.32267 0.32269 0.32321 0.32401 Eigenvalues --- 0.32519 0.32621 0.35360 0.35742 0.36115 Eigenvalues --- 0.37133 0.37866 0.38927 0.45473 0.46682 Eigenvalues --- 0.76932 0.95898 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 RFO step: Lambda=-3.52482674D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.94795 0.38753 -0.26268 -0.12655 0.01371 RFO-DIIS coefs: 0.04005 Iteration 1 RMS(Cart)= 0.03147539 RMS(Int)= 0.00056819 Iteration 2 RMS(Cart)= 0.00129600 RMS(Int)= 0.00008614 Iteration 3 RMS(Cart)= 0.00000509 RMS(Int)= 0.00008611 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008611 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89614 0.00018 -0.00072 0.00076 0.00004 2.89618 R2 2.06796 -0.00007 0.00014 -0.00026 -0.00013 2.06784 R3 2.06976 -0.00019 -0.00008 -0.00015 -0.00022 2.06954 R4 2.07141 -0.00010 0.00031 -0.00051 -0.00019 2.07122 R5 2.90532 -0.00020 -0.00087 -0.00113 -0.00201 2.90331 R6 2.07472 -0.00002 0.00058 -0.00070 -0.00012 2.07460 R7 2.07286 -0.00016 0.00120 -0.00115 0.00005 2.07291 R8 2.95029 -0.00054 0.00410 -0.00320 0.00094 2.95123 R9 2.07177 0.00003 0.00003 0.00016 0.00019 2.07196 R10 2.79931 0.00002 -0.00026 -0.00080 -0.00098 2.79834 R11 2.93942 -0.00039 0.00154 -0.00258 -0.00090 2.93853 R12 2.07071 0.00003 -0.00164 0.00147 -0.00017 2.07054 R13 2.07240 -0.00034 0.00315 -0.00364 -0.00049 2.07191 R14 2.90654 -0.00010 -0.00100 -0.00033 -0.00133 2.90521 R15 2.05916 -0.00024 0.00120 -0.00203 -0.00083 2.05833 R16 2.80955 -0.00086 0.00052 -0.00198 -0.00144 2.80811 R17 2.89420 0.00008 -0.00237 0.00271 0.00033 2.89453 R18 2.07451 -0.00002 -0.00026 0.00036 0.00009 2.07461 R19 2.07436 -0.00016 0.00188 -0.00220 -0.00032 2.07404 R20 2.06770 -0.00012 0.00039 -0.00055 -0.00016 2.06754 R21 2.07079 -0.00000 -0.00028 0.00025 -0.00004 2.07076 R22 2.07183 -0.00007 0.00046 -0.00049 -0.00003 2.07180 R23 2.49676 -0.00049 -0.00418 0.00233 -0.00182 2.49495 R24 2.81097 -0.00051 -0.00009 -0.00126 -0.00134 2.80962 R25 2.84108 -0.00017 -0.00090 -0.00101 -0.00191 2.83917 R26 2.43147 -0.00039 0.00539 -0.00210 0.00328 2.43475 R27 2.90967 0.00001 0.00083 -0.00038 0.00042 2.91009 R28 2.07559 -0.00011 0.00076 -0.00094 -0.00018 2.07541 R29 2.06468 -0.00011 0.00050 -0.00061 -0.00012 2.06456 R30 2.91160 -0.00001 -0.00010 0.00050 0.00040 2.91200 R31 2.06247 -0.00011 0.00057 -0.00088 -0.00032 2.06215 R32 2.06768 -0.00015 0.00079 -0.00113 -0.00035 2.06733 R33 2.06812 -0.00010 0.00113 -0.00132 -0.00019 2.06793 R34 2.06563 -0.00015 0.00097 -0.00134 -0.00037 2.06525 R35 1.98920 -0.00779 -0.03199 0.00023 -0.03181 1.95739 R36 2.53867 0.00058 0.00227 0.00095 0.00319 2.54187 R37 2.79265 -0.00018 -0.00088 -0.00002 -0.00084 2.79181 R38 2.86004 0.00035 0.00062 0.00077 0.00135 2.86139 R39 2.36948 0.00019 -0.00150 -0.00061 -0.00226 2.36722 R40 2.90729 -0.00002 -0.00079 0.00042 -0.00044 2.90684 R41 2.07575 0.00001 0.00037 -0.00008 0.00029 2.07604 R42 2.06658 -0.00023 0.00059 -0.00133 -0.00074 2.06583 R43 2.91394 0.00023 -0.00124 0.00126 0.00003 2.91396 R44 2.06356 -0.00014 0.00091 -0.00128 -0.00037 2.06319 R45 2.06789 -0.00015 0.00097 -0.00096 0.00001 2.06790 R46 2.07638 -0.00004 -0.00007 0.00033 0.00026 2.07664 R47 2.06109 -0.00027 0.00129 -0.00161 -0.00032 2.06077 R48 2.80666 -0.00031 0.05171 0.00128 0.05292 2.85958 A1 1.92764 0.00001 0.00066 -0.00010 0.00055 1.92819 A2 1.96610 0.00013 -0.00192 0.00139 -0.00052 1.96558 A3 1.93510 -0.00003 0.00124 -0.00119 0.00005 1.93515 A4 1.87796 -0.00005 -0.00004 0.00016 0.00012 1.87808 A5 1.87950 -0.00001 -0.00003 0.00007 0.00004 1.87954 A6 1.87416 -0.00006 0.00012 -0.00036 -0.00024 1.87392 A7 1.99135 0.00023 -0.00075 0.00019 -0.00055 1.99080 A8 1.93737 0.00002 0.00122 -0.00115 0.00007 1.93744 A9 1.89857 -0.00017 0.00006 0.00040 0.00046 1.89903 A10 1.92384 -0.00007 0.00341 -0.00228 0.00114 1.92498 A11 1.86160 -0.00007 -0.00242 0.00184 -0.00057 1.86102 A12 1.84338 0.00004 -0.00187 0.00128 -0.00059 1.84279 A13 1.97876 -0.00027 0.00726 -0.00626 0.00098 1.97974 A14 1.87244 -0.00003 -0.00275 0.00266 -0.00004 1.87240 A15 1.95405 0.00050 0.00425 -0.00113 0.00292 1.95698 A16 1.88761 0.00012 -0.00513 0.00398 -0.00121 1.88640 A17 1.93301 -0.00021 -0.00725 0.00523 -0.00185 1.93116 A18 1.82943 -0.00010 0.00308 -0.00418 -0.00107 1.82837 A19 1.96285 -0.00119 -0.00729 -0.00137 -0.00833 1.95452 A20 1.90248 0.00036 -0.00024 -0.00006 -0.00046 1.90203 A21 1.91291 0.00037 0.00865 -0.00359 0.00498 1.91790 A22 1.92175 0.00032 -0.00176 0.00118 -0.00059 1.92116 A23 1.90663 0.00035 0.00188 0.00091 0.00254 1.90917 A24 1.85403 -0.00014 -0.00075 0.00317 0.00248 1.85652 A25 1.96516 0.00011 -0.00033 0.00323 0.00271 1.96787 A26 1.88885 -0.00010 -0.00375 -0.00055 -0.00416 1.88469 A27 1.94323 -0.00005 -0.00305 0.00167 -0.00130 1.94193 A28 1.88036 0.00000 0.00309 -0.00142 0.00167 1.88202 A29 1.94229 0.00004 0.00134 -0.00060 0.00073 1.94302 A30 1.83747 -0.00000 0.00302 -0.00289 0.00009 1.83756 A31 1.99713 0.00025 -0.00122 0.00216 0.00093 1.99807 A32 1.92173 -0.00014 0.00219 -0.00290 -0.00072 1.92101 A33 1.85342 -0.00009 0.00175 -0.00207 -0.00032 1.85310 A34 1.93649 -0.00004 -0.00158 0.00130 -0.00028 1.93621 A35 1.90534 -0.00007 0.00071 -0.00052 0.00019 1.90554 A36 1.84125 0.00008 -0.00177 0.00191 0.00014 1.84140 A37 1.92834 0.00003 -0.00114 0.00153 0.00040 1.92874 A38 1.94094 -0.00005 0.00122 -0.00085 0.00037 1.94131 A39 1.96039 0.00003 -0.00047 0.00039 -0.00008 1.96030 A40 1.87908 -0.00000 0.00027 -0.00056 -0.00029 1.87880 A41 1.87306 -0.00002 -0.00049 -0.00002 -0.00051 1.87255 A42 1.87860 0.00002 0.00061 -0.00055 0.00006 1.87867 A43 2.19689 -0.00024 -0.00320 0.00144 -0.00162 2.19527 A44 2.13583 0.00009 0.00212 -0.00031 0.00171 2.13754 A45 1.94878 0.00015 0.00113 -0.00113 -0.00002 1.94876 A46 1.94900 0.00005 0.00156 0.00028 0.00182 1.95082 A47 2.23895 0.00050 -0.00553 0.00646 0.00106 2.24001 A48 2.09518 -0.00055 0.00402 -0.00681 -0.00292 2.09226 A49 1.79457 -0.00010 -0.00059 -0.00054 -0.00110 1.79346 A50 1.88620 0.00009 0.00052 0.00069 0.00120 1.88740 A51 1.93567 0.00005 -0.00098 0.00130 0.00031 1.93598 A52 1.96937 0.00000 0.00082 0.00035 0.00113 1.97050 A53 2.00446 -0.00001 0.00039 -0.00152 -0.00110 2.00336 A54 1.87080 -0.00002 -0.00019 -0.00010 -0.00028 1.87051 A55 1.81382 -0.00012 0.00101 -0.00024 0.00076 1.81458 A56 1.97324 -0.00003 0.00309 -0.00410 -0.00101 1.97223 A57 1.92039 0.00006 -0.00274 0.00269 -0.00003 1.92036 A58 1.95249 0.00009 -0.00123 0.00139 0.00017 1.95265 A59 1.92183 0.00002 0.00016 -0.00001 0.00016 1.92199 A60 1.88196 -0.00002 -0.00035 0.00034 -0.00001 1.88195 A61 1.81197 -0.00000 -0.00075 0.00085 0.00012 1.81209 A62 1.90115 0.00001 0.00165 -0.00192 -0.00027 1.90088 A63 1.91156 0.00002 -0.00156 0.00139 -0.00019 1.91137 A64 1.96529 0.00003 0.00008 0.00041 0.00051 1.96580 A65 1.97993 -0.00006 0.00132 -0.00150 -0.00021 1.97973 A66 1.89130 0.00001 -0.00074 0.00075 0.00002 1.89132 A67 2.09588 -0.00007 0.00302 -0.00928 -0.00599 2.08989 A68 2.11851 -0.00014 0.00084 -0.00141 -0.00033 2.11819 A69 2.18368 -0.00020 0.00095 -0.00129 -0.00074 2.18294 A70 1.95705 0.00033 -0.00128 0.00248 0.00130 1.95835 A71 1.92298 -0.00047 -0.00233 -0.00106 -0.00323 1.91975 A72 2.15691 0.00077 0.00040 0.00336 0.00386 2.16077 A73 2.20292 -0.00029 0.00185 -0.00228 -0.00069 2.20223 A74 1.80898 0.00018 0.00068 -0.00057 0.00022 1.80920 A75 1.88944 -0.00010 -0.00297 0.00115 -0.00189 1.88755 A76 1.92892 0.00000 0.00442 -0.00200 0.00233 1.93125 A77 1.96736 -0.00004 -0.00723 0.00482 -0.00246 1.96490 A78 2.00121 -0.00007 0.00365 -0.00260 0.00098 2.00219 A79 1.86584 0.00003 0.00136 -0.00069 0.00072 1.86656 A80 1.81558 0.00006 -0.00264 0.00147 -0.00096 1.81462 A81 1.97999 -0.00001 0.00256 -0.00254 -0.00006 1.97993 A82 1.91997 -0.00004 -0.00069 0.00094 0.00019 1.92016 A83 1.95388 -0.00009 0.00517 -0.00442 0.00066 1.95454 A84 1.91122 0.00012 -0.00537 0.00542 0.00001 1.91122 A85 1.88249 -0.00002 0.00055 -0.00046 0.00014 1.88263 A86 1.79977 -0.00013 -0.00035 -0.00160 -0.00160 1.79817 A87 1.91362 0.00011 -0.00308 0.00557 0.00239 1.91602 A88 1.93931 0.00007 0.00344 -0.00320 0.00012 1.93943 A89 1.95708 0.00013 0.00026 0.00084 0.00105 1.95813 A90 1.96762 -0.00009 -0.00070 -0.00036 -0.00119 1.96643 A91 1.88587 -0.00009 0.00036 -0.00106 -0.00065 1.88522 A92 2.16568 -0.00019 0.01607 -0.00081 0.01511 2.18079 A93 3.04683 0.00102 0.00407 0.00785 0.01218 3.05902 D1 3.11594 -0.00006 -0.00066 0.00376 0.00311 3.11905 D2 -0.98088 0.00004 0.00437 -0.00011 0.00427 -0.97661 D3 1.04012 -0.00000 0.00283 0.00103 0.00386 1.04398 D4 -1.06682 -0.00003 -0.00155 0.00484 0.00329 -1.06353 D5 1.11954 0.00007 0.00348 0.00097 0.00445 1.12399 D6 3.14054 0.00003 0.00194 0.00210 0.00405 -3.13860 D7 1.03399 -0.00004 -0.00184 0.00450 0.00266 1.03665 D8 -3.06283 0.00005 0.00320 0.00063 0.00382 -3.05901 D9 -1.04183 0.00002 0.00165 0.00176 0.00342 -1.03841 D10 -2.94889 0.00016 0.01290 0.00224 0.01519 -2.93370 D11 -0.86610 0.00013 0.00904 0.00522 0.01424 -0.85185 D12 1.13183 0.00026 0.01335 0.00117 0.01448 1.14631 D13 1.14079 0.00002 0.00905 0.00550 0.01459 1.15538 D14 -3.05960 -0.00001 0.00519 0.00847 0.01364 -3.04595 D15 -1.06167 0.00012 0.00949 0.00443 0.01388 -1.04779 D16 -0.85221 0.00004 0.01085 0.00413 0.01503 -0.83718 D17 1.23058 0.00001 0.00699 0.00711 0.01408 1.24467 D18 -3.05468 0.00014 0.01129 0.00306 0.01432 -3.04036 D19 2.33717 -0.00015 -0.02413 0.00083 -0.02347 2.31370 D20 -1.80968 -0.00028 -0.03147 0.00136 -0.03007 -1.83976 D21 0.21272 -0.00005 -0.02767 0.00313 -0.02457 0.18815 D22 0.26309 -0.00002 -0.02172 -0.00135 -0.02320 0.23989 D23 2.39942 -0.00016 -0.02906 -0.00081 -0.02981 2.36961 D24 -1.86136 0.00008 -0.02526 0.00096 -0.02430 -1.88567 D25 -1.73244 0.00014 -0.01853 -0.00138 -0.02026 -1.75270 D26 0.40390 0.00001 -0.02587 -0.00085 -0.02687 0.37702 D27 2.42630 0.00024 -0.02207 0.00092 -0.02137 2.40493 D28 -2.81973 -0.00009 0.00473 -0.01301 -0.00831 -2.82804 D29 0.57390 -0.00011 0.00258 -0.01222 -0.00971 0.56420 D30 1.23629 0.00005 -0.00255 -0.00794 -0.01044 1.22585 D31 -1.65326 0.00002 -0.00470 -0.00715 -0.01183 -1.66510 D32 -0.79554 0.00006 0.00534 -0.01282 -0.00754 -0.80308 D33 2.59809 0.00004 0.00319 -0.01203 -0.00893 2.58916 D34 -1.63642 0.00002 0.02812 0.00433 0.03248 -1.60395 D35 0.44006 0.00002 0.02928 0.00417 0.03345 0.47350 D36 2.45145 -0.00007 0.02904 0.00128 0.03041 2.48186 D37 2.52134 0.00015 0.03473 0.00451 0.03915 2.56050 D38 -1.68536 0.00014 0.03589 0.00435 0.04012 -1.64524 D39 0.32603 0.00005 0.03565 0.00146 0.03709 0.36312 D40 0.49160 -0.00006 0.03555 -0.00052 0.03501 0.52661 D41 2.56808 -0.00006 0.03671 -0.00068 0.03598 2.60406 D42 -1.70372 -0.00016 0.03648 -0.00357 0.03295 -1.67077 D43 2.98157 -0.00007 0.01030 -0.01426 -0.00393 2.97764 D44 -1.10654 -0.00004 0.00902 -0.01322 -0.00417 -1.11071 D45 0.87859 -0.00007 0.00893 -0.01347 -0.00452 0.87407 D46 0.90014 -0.00001 0.01310 -0.01459 -0.00150 0.89864 D47 3.09522 0.00002 0.01182 -0.01355 -0.00174 3.09347 D48 -1.20284 -0.00001 0.01173 -0.01380 -0.00209 -1.20493 D49 -1.10579 -0.00003 0.00702 -0.00998 -0.00297 -1.10876 D50 1.08929 0.00000 0.00575 -0.00894 -0.00321 1.08608 D51 3.07441 -0.00002 0.00565 -0.00919 -0.00355 3.07086 D52 -1.79308 0.00008 0.00566 0.00720 0.01257 -1.78051 D53 1.41597 0.00006 0.00418 0.00729 0.01118 1.42716 D54 2.28218 -0.00005 0.00743 0.00210 0.00942 2.29160 D55 -0.79195 -0.00007 0.00595 0.00218 0.00803 -0.78392 D56 0.24982 -0.00007 0.00142 0.00573 0.00703 0.25685 D57 -2.82431 -0.00009 -0.00006 0.00581 0.00564 -2.81867 D58 -3.10302 0.00002 -0.00027 0.00697 0.00671 -3.09631 D59 -1.01736 -0.00000 0.00012 0.00672 0.00685 -1.01052 D60 1.08934 0.00000 0.00145 0.00568 0.00713 1.09647 D61 0.99283 0.00005 -0.00095 0.00812 0.00717 1.00000 D62 3.07848 0.00002 -0.00056 0.00787 0.00731 3.08579 D63 -1.09801 0.00003 0.00077 0.00683 0.00760 -1.09041 D64 -1.02911 0.00001 0.00168 0.00537 0.00704 -1.02206 D65 1.05655 -0.00001 0.00207 0.00512 0.00718 1.06373 D66 -3.11994 -0.00000 0.00339 0.00408 0.00747 -3.11247 D67 -3.03505 0.00003 -0.00294 0.00574 0.00272 -3.03233 D68 0.09488 -0.00014 0.00038 -0.00108 -0.00093 0.09394 D69 0.04524 0.00005 -0.00157 0.00568 0.00405 0.04929 D70 -3.10801 -0.00012 0.00174 -0.00114 0.00039 -3.10762 D71 -2.97079 0.00002 -0.00036 -0.00375 -0.00410 -2.97489 D72 1.21480 -0.00001 -0.00085 -0.00375 -0.00462 1.21018 D73 -0.85093 -0.00004 -0.00002 -0.00433 -0.00437 -0.85530 D74 0.22961 0.00001 -0.00154 -0.00376 -0.00524 0.22437 D75 -1.86798 -0.00002 -0.00203 -0.00377 -0.00576 -1.87375 D76 2.34947 -0.00005 -0.00120 -0.00435 -0.00551 2.34396 D77 -0.29917 -0.00007 0.00412 -0.00507 -0.00092 -0.30010 D78 1.78709 -0.00008 0.00499 -0.00464 0.00034 1.78743 D79 -2.45024 -0.00003 0.00452 -0.00361 0.00090 -2.44934 D80 2.85299 0.00007 0.00126 0.00102 0.00236 2.85535 D81 -1.34393 0.00006 0.00213 0.00145 0.00362 -1.34031 D82 0.70193 0.00012 0.00166 0.00247 0.00418 0.70611 D83 0.22658 -0.00010 -0.00310 -0.00488 -0.00808 0.21850 D84 -2.92753 -0.00028 0.00040 -0.01215 -0.01196 -2.93950 D85 0.41489 0.00002 -0.00482 0.00234 -0.00249 0.41240 D86 2.53561 0.00003 -0.00396 0.00162 -0.00235 2.53326 D87 -1.64234 0.00003 -0.00426 0.00120 -0.00307 -1.64541 D88 -1.61265 -0.00003 -0.00546 0.00168 -0.00378 -1.61643 D89 0.50807 -0.00002 -0.00461 0.00096 -0.00365 0.50443 D90 2.61331 -0.00002 -0.00491 0.00054 -0.00437 2.60894 D91 2.51933 0.00001 -0.00621 0.00276 -0.00344 2.51589 D92 -1.64313 0.00002 -0.00535 0.00204 -0.00331 -1.64644 D93 0.46210 0.00002 -0.00565 0.00162 -0.00403 0.45808 D94 -0.39544 -0.00002 0.00403 0.00031 0.00432 -0.39112 D95 1.65814 -0.00000 0.00558 -0.00127 0.00431 1.66245 D96 -2.46892 -0.00001 0.00570 -0.00112 0.00457 -2.46434 D97 -2.52995 0.00004 0.00033 0.00466 0.00497 -2.52498 D98 -0.47637 0.00007 0.00188 0.00308 0.00497 -0.47140 D99 1.67976 0.00006 0.00200 0.00323 0.00523 1.68499 D100 1.66079 -0.00001 0.00146 0.00332 0.00477 1.66556 D101 -2.56882 0.00002 0.00302 0.00174 0.00476 -2.56406 D102 -0.41269 0.00000 0.00314 0.00189 0.00502 -0.40766 D103 1.04755 0.00009 0.05002 0.03694 0.08713 1.13467 D104 -3.03232 -0.00007 -0.00602 0.00638 0.00036 -3.03195 D105 0.08146 -0.00005 -0.00852 0.00685 -0.00168 0.07979 D106 -0.11276 -0.00012 -0.00382 0.00525 0.00135 -0.11141 D107 3.00102 -0.00009 -0.00632 0.00573 -0.00069 3.00033 D108 -3.01096 0.00008 0.01078 -0.00568 0.00516 -3.00580 D109 1.18482 -0.00005 0.01211 -0.00840 0.00369 1.18851 D110 -0.89868 -0.00006 0.01147 -0.00866 0.00287 -0.89581 D111 0.36254 0.00011 0.00853 -0.00451 0.00405 0.36659 D112 -1.72486 -0.00002 0.00985 -0.00724 0.00258 -1.72228 D113 2.47482 -0.00003 0.00922 -0.00750 0.00176 2.47658 D114 -0.18783 0.00002 -0.00229 -0.00400 -0.00631 -0.19414 D115 1.90499 0.00002 -0.01174 0.00180 -0.00992 1.89507 D116 -2.34018 0.00000 -0.00935 0.00052 -0.00887 -2.34905 D117 2.98248 -0.00002 0.00032 -0.00460 -0.00429 2.97818 D118 -1.20789 -0.00002 -0.00913 0.00119 -0.00790 -1.21579 D119 0.83013 -0.00004 -0.00673 -0.00008 -0.00685 0.82327 D120 -1.79307 0.00011 0.02224 0.00108 0.02329 -1.76978 D121 1.31617 0.00014 0.01930 0.00167 0.02089 1.33706 D122 0.39232 0.00006 0.00706 0.00149 0.00858 0.40090 D123 2.51967 -0.00002 0.01307 -0.00439 0.00872 2.52839 D124 -1.65331 -0.00008 0.01503 -0.00604 0.00900 -1.64431 D125 -1.64656 0.00009 0.01377 -0.00187 0.01188 -1.63467 D126 0.48079 0.00001 0.01978 -0.00774 0.01202 0.49281 D127 2.59100 -0.00005 0.02174 -0.00939 0.01230 2.60330 D128 2.49641 0.00014 0.01490 -0.00279 0.01214 2.50855 D129 -1.65943 0.00006 0.02090 -0.00867 0.01228 -1.64715 D130 0.45078 -0.00000 0.02287 -0.01032 0.01256 0.46334 D131 -0.45204 -0.00006 -0.00920 0.00173 -0.00748 -0.45952 D132 1.60510 0.00006 -0.01289 0.00778 -0.00508 1.60002 D133 -2.54495 -0.00002 -0.01274 0.00674 -0.00603 -2.55098 D134 -2.59661 -0.00003 -0.01348 0.00634 -0.00716 -2.60377 D135 -0.53946 0.00009 -0.01716 0.01238 -0.00476 -0.54423 D136 1.59367 0.00001 -0.01702 0.01135 -0.00571 1.58795 D137 1.59966 -0.00003 -0.01391 0.00613 -0.00776 1.59190 D138 -2.62638 0.00009 -0.01760 0.01217 -0.00537 -2.63175 D139 -0.49325 0.00001 -0.01745 0.01114 -0.00632 -0.49957 D140 0.28321 -0.00018 -0.05563 -0.03205 -0.08751 0.19569 Item Value Threshold Converged? Maximum Force 0.007788 0.000450 NO RMS Force 0.000500 0.000300 NO Maximum Displacement 0.125737 0.001800 NO RMS Displacement 0.032697 0.001200 NO Predicted change in Energy=-1.826253D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.364865 -0.667772 0.694749 2 6 0 -0.039621 0.174212 1.933347 3 6 0 1.462077 0.415999 2.149826 4 6 0 1.799050 1.012617 3.553206 5 6 0 2.973860 0.259417 4.239164 6 6 0 2.496989 -0.891999 5.139354 7 6 0 3.617272 -1.800707 5.654513 8 1 0 3.202943 -2.621168 6.247993 9 1 0 4.182464 -2.242370 4.826103 10 1 0 4.328574 -1.263618 6.292920 11 1 0 1.898623 -0.497093 5.970768 12 1 0 1.801012 -1.485910 4.533162 13 1 0 3.602253 -0.166261 3.457930 14 7 0 3.854528 1.197466 4.982563 15 6 0 5.026800 1.645070 4.572029 16 6 0 5.715943 2.456470 5.632217 17 6 0 4.568300 2.793588 6.602126 18 6 0 3.529710 1.683580 6.349578 19 1 0 3.623434 0.851109 7.053641 20 1 0 2.497153 2.040812 6.374243 21 1 0 4.886568 2.822928 7.645513 22 1 0 4.142917 3.770495 6.354122 23 1 0 6.493066 1.830399 6.090790 24 1 0 6.216496 3.323992 5.195811 25 8 0 5.602572 1.452462 3.435631 26 1 0 2.048137 2.073474 3.438920 27 1 0 0.913704 0.970855 4.198594 28 1 0 1.964085 -0.554912 2.063332 29 7 0 2.054401 1.244035 1.074502 30 6 0 3.383378 1.279709 0.869958 31 6 0 3.717691 2.316524 -0.181704 32 6 0 2.347407 2.688993 -0.773107 33 6 0 1.347339 2.312189 0.338492 34 1 0 1.140121 3.154359 1.013335 35 1 0 0.395827 1.954052 -0.055942 36 1 0 2.267569 3.740609 -1.055495 37 1 0 2.147576 2.085996 -1.664129 38 1 0 4.206480 3.164585 0.317079 39 1 0 4.433731 1.915956 -0.904129 40 8 0 4.204349 0.571679 1.497575 41 1 0 -0.580026 1.129604 1.912758 42 1 0 -0.404533 -0.351634 2.824189 43 1 0 -1.444788 -0.822513 0.609850 44 1 0 -0.023265 -0.199518 -0.234447 45 1 0 0.108997 -1.654088 0.757523 46 1 0 5.062726 1.052438 2.647318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532595 0.000000 3 C 2.574787 1.536366 0.000000 4 C 3.959420 2.589898 1.561722 0.000000 5 C 4.956778 3.795407 2.583668 1.555001 0.000000 6 C 5.291030 4.224887 3.423329 2.574985 1.537370 7 C 6.460666 5.578551 4.673486 3.954265 2.580949 8 H 6.883569 6.078201 5.389802 4.736791 3.519324 9 H 6.342369 5.659850 4.650795 4.230351 2.839746 10 H 7.329593 6.336747 5.310664 4.368727 2.893579 11 H 5.743595 4.528598 3.952708 2.851972 2.174141 12 H 4.482609 3.592070 3.067967 2.683832 2.123246 13 H 4.860526 3.962767 2.574980 2.156473 1.089223 14 N 6.298234 5.050660 3.789316 2.510423 1.485986 15 C 7.032254 5.898702 4.481622 3.443308 2.499079 16 C 8.433013 7.212271 5.863953 4.663588 3.779770 17 C 8.438853 7.063396 5.926595 4.487374 3.814165 18 C 7.257663 5.875492 4.849720 3.356349 2.605966 19 H 7.658266 6.331948 5.376633 3.950634 2.948444 20 H 6.912613 5.444352 4.642962 3.082659 2.821202 21 H 9.384864 7.994490 6.908185 5.436633 4.672607 22 H 8.488040 7.068955 6.009630 4.576542 4.262325 23 H 9.076857 7.918541 6.545424 5.398323 4.275666 24 H 8.916729 7.726822 6.351295 5.249232 4.563057 25 O 6.900589 5.977049 4.457718 3.830675 2.996523 26 H 4.568094 3.198856 2.180012 1.095684 2.188186 27 H 4.073913 2.583565 2.192265 1.096407 2.179916 28 H 2.703658 2.136201 1.096431 2.168895 2.533184 29 N 3.106778 2.503410 1.480815 2.502545 3.439472 30 C 4.227613 3.750979 2.464844 3.127499 3.544045 31 C 5.132393 4.814596 3.759764 4.396693 4.932449 32 C 4.558387 4.398514 3.807079 4.672035 5.605190 33 C 3.455246 3.006354 2.624811 3.496757 4.698370 34 H 4.120093 3.334590 2.982262 3.387062 4.706301 35 H 2.831281 2.704573 2.892734 3.985132 5.288287 36 H 5.424656 5.193794 4.687850 5.376018 6.375811 37 H 4.411339 4.623915 4.219604 5.337996 6.234422 38 H 5.977189 5.439120 4.294816 4.571565 5.034095 39 H 5.679665 5.576363 4.517438 5.255987 5.597215 40 O 4.801925 4.284758 2.823070 3.194606 3.021245 41 H 2.181834 1.097832 2.176147 2.892189 4.335839 42 H 2.153144 1.096938 2.127970 2.692290 3.713365 43 H 1.094252 2.172465 3.515011 4.749056 5.819531 44 H 1.095152 2.199835 2.875737 4.374519 5.404312 45 H 1.096040 2.178837 2.838062 4.217041 4.898037 46 H 6.019169 5.226373 3.690153 3.387300 2.743396 6 7 8 9 10 6 C 0.000000 7 C 1.531722 0.000000 8 H 2.171975 1.094095 0.000000 9 H 2.182304 1.095796 1.767687 0.000000 10 H 2.196251 1.096348 1.764087 1.769422 0.000000 11 H 1.097834 2.180179 2.507947 3.093893 2.568269 12 H 1.097535 2.157620 2.488949 2.515822 3.087837 13 H 2.139040 2.737994 3.737708 2.553188 3.125524 14 N 2.496670 3.081695 4.075272 3.458973 2.828196 15 C 3.627467 3.877101 4.933162 3.986181 3.451007 16 C 4.670848 4.746416 5.698838 5.008041 4.024969 17 C 4.473654 4.786436 5.595462 5.353877 4.076027 18 C 3.027336 3.554017 4.318327 4.261472 3.054074 19 H 2.823437 2.998287 3.589232 3.852797 2.355417 20 H 3.182190 4.065704 4.716793 4.856198 3.778886 21 H 5.078544 5.191647 5.867353 5.839698 4.340590 22 H 5.091522 5.639508 6.461283 6.204107 5.037908 23 H 4.928013 4.652468 5.537696 4.850336 3.781379 24 H 5.622499 5.764452 6.747852 5.937875 5.080754 25 O 4.247801 4.409983 5.501096 4.195462 4.142977 26 H 3.447749 4.730783 5.591433 5.010602 4.947918 27 H 2.619551 4.136488 4.726868 4.626378 4.586983 28 H 3.139988 4.145070 4.828620 3.924490 4.897192 29 N 4.613193 5.717474 6.559264 5.546006 6.220295 30 C 4.871318 5.695228 6.646251 5.356740 6.063862 31 C 6.332329 7.143045 8.123224 6.788053 7.423703 32 C 6.913977 7.942560 8.844524 7.683550 8.335281 33 C 5.885303 7.094264 7.918552 6.994326 7.558397 34 H 5.936172 7.226997 8.063101 7.274458 7.586750 35 H 6.285379 7.555476 8.279621 7.468798 8.131910 36 H 7.738853 8.806366 9.730779 8.605583 9.126294 37 H 7.434913 8.415996 9.266762 8.062174 8.904567 38 H 6.529363 7.313651 8.346123 7.040387 7.438721 39 H 6.939688 7.582610 8.558807 7.084517 7.868817 40 O 4.280185 4.822136 5.810641 4.358721 5.136057 41 H 4.895490 6.340722 6.868290 6.522201 7.000549 42 H 3.751109 5.126935 5.466910 5.350055 5.938528 43 H 6.004902 7.213178 7.524973 7.173476 8.113173 44 H 5.975697 7.106136 7.635106 6.889889 7.916902 45 H 5.048142 6.025778 6.375971 5.787276 6.971221 46 H 4.071128 4.390101 5.469829 4.046940 4.381040 11 12 13 14 15 11 H 0.000000 12 H 1.747569 0.000000 13 H 3.053876 2.478319 0.000000 14 N 2.770134 3.408724 2.061044 0.000000 15 C 4.041141 4.495581 2.559584 1.320268 0.000000 16 C 4.838397 5.663653 4.009230 2.339232 1.502427 17 C 4.284200 5.500236 4.424920 2.383287 2.377101 18 C 2.749414 4.041464 3.433482 1.486789 2.324315 19 H 2.442383 3.890462 3.736927 2.112518 2.959427 20 H 2.638559 4.038807 3.820641 2.119073 3.131086 21 H 4.770234 6.146013 5.302883 3.286112 3.294437 22 H 4.836955 6.035744 4.917143 2.929986 2.911105 23 H 5.151751 5.953107 4.390376 2.930982 2.119179 24 H 5.817670 6.562832 4.694291 3.185354 2.150177 25 O 4.893559 4.928535 2.573332 2.348123 1.288415 26 H 3.611152 3.731977 2.726180 2.532444 3.215571 27 H 2.503105 2.633428 3.011630 3.051952 4.184684 28 H 3.908411 2.644505 2.186218 3.894421 4.529205 29 N 5.198962 4.413517 3.172619 4.302972 4.607459 30 C 5.601766 4.855058 2.972598 4.140322 4.066897 31 C 7.005595 6.353119 4.407322 5.285894 4.976203 32 C 7.472108 6.773836 5.256310 6.133825 6.069547 33 C 6.318109 5.676850 4.578018 5.394071 5.648568 34 H 6.203593 5.861575 4.802569 5.191552 5.481654 35 H 6.677405 5.904892 5.208090 6.158049 6.554349 36 H 8.213562 7.665981 6.116864 6.741229 6.608606 37 H 8.063869 7.161357 5.781371 6.919660 6.882879 38 H 7.120273 6.722257 4.617854 5.075448 4.591999 39 H 7.714518 6.933112 4.904544 5.958595 5.514836 40 O 5.144715 4.384573 2.179465 3.557967 3.358699 41 H 5.025663 4.401906 4.643090 5.393847 6.226871 42 H 3.902134 3.011910 4.060829 5.019750 6.044927 43 H 6.326431 5.134948 5.832226 7.161264 7.979303 44 H 6.502838 5.264303 5.174857 6.648763 7.211649 45 H 5.631991 4.140851 4.659256 6.325451 7.044124 46 H 4.843337 4.542950 2.067680 2.633277 2.014204 16 17 18 19 20 16 C 0.000000 17 C 1.539954 0.000000 18 C 2.427258 1.540963 0.000000 19 H 2.996035 2.206777 1.094302 0.000000 20 H 3.329262 2.215458 1.092885 1.773551 0.000000 21 H 2.208057 1.091244 2.195137 2.415345 2.817293 22 H 2.173067 1.093986 2.175146 3.046639 2.387624 23 H 1.098260 2.212221 2.978256 3.181334 4.011476 24 H 1.092519 2.230605 3.352752 4.036168 4.107160 25 O 2.417824 3.590965 3.583470 4.167566 4.315695 26 H 4.290692 4.107999 3.289226 4.128189 2.969646 27 H 5.227220 4.738713 3.460954 3.938054 2.895784 28 H 5.990141 6.212490 5.082709 5.443667 5.060227 29 N 5.970733 6.267011 5.495104 6.194058 5.377558 30 C 5.431826 6.045959 5.496432 6.203165 5.626884 31 C 6.149331 6.853574 6.564572 7.382855 6.674292 32 C 7.240806 7.703075 7.289811 8.140273 7.178243 33 C 6.865059 7.059706 6.425811 7.239377 6.150285 34 H 6.539057 6.566365 6.028998 6.925107 5.640998 35 H 7.804563 7.902165 7.136180 7.885436 6.765380 36 H 7.633203 8.051669 7.788419 8.714681 7.625157 37 H 8.130631 8.642428 8.141974 8.927633 8.046097 38 H 5.570511 6.306376 6.248396 7.146565 6.393270 39 H 6.682817 7.558585 7.313517 8.069485 7.532637 40 O 4.788801 5.579048 5.023285 5.593336 5.371662 41 H 7.431970 7.159908 6.073072 6.646451 5.495833 42 H 7.295937 6.992446 5.661160 5.963168 5.171698 43 H 9.340876 9.227177 7.998163 8.367217 7.547566 44 H 8.626154 8.762414 7.714861 8.216962 7.419324 45 H 8.491005 8.592240 7.356112 7.633373 7.134642 46 H 3.362680 4.349318 4.056502 4.639804 4.631308 21 22 23 24 25 21 H 0.000000 22 H 1.765954 0.000000 23 H 2.446040 3.058842 0.000000 24 H 2.832104 2.416770 1.763036 0.000000 25 O 4.484857 4.002681 2.825895 2.641546 0.000000 26 H 5.129698 3.970691 5.181592 4.693152 3.608279 27 H 5.576296 4.786659 5.953865 5.886536 4.774887 28 H 7.149228 6.470497 6.513202 6.552963 4.376224 29 N 7.327501 6.214442 6.723743 6.215661 4.267070 30 C 7.109800 6.070994 6.101681 5.560455 3.396666 31 C 7.930199 6.709089 6.876279 6.014707 4.169472 32 C 8.794228 7.429057 8.064537 7.141503 5.462471 33 C 8.135082 6.791886 7.733018 6.951690 5.332768 34 H 7.624402 6.157955 7.495828 6.579625 5.355133 35 H 8.957350 7.643891 8.658749 7.958507 6.289107 36 H 9.132844 7.643313 8.518986 7.405837 6.043846 37 H 9.732142 8.432750 8.893109 8.071402 6.192408 38 H 7.367849 6.067706 6.351714 5.278978 3.821755 39 H 8.609532 7.497072 7.292261 6.509231 4.518245 40 O 6.582605 5.815689 5.283959 5.030002 2.546933 41 H 8.100339 7.000444 8.244738 7.860438 6.375570 42 H 7.830630 7.080373 7.937810 7.935543 6.301899 43 H 10.142775 9.236603 10.004408 9.844787 7.926275 44 H 9.763986 8.747990 9.305470 8.990965 6.917265 45 H 9.503330 8.776134 9.018965 9.043298 6.855821 46 H 5.305433 4.687673 3.809015 3.603604 1.035804 26 27 28 29 30 26 H 0.000000 27 H 1.754940 0.000000 28 H 2.967781 2.826767 0.000000 29 N 2.505690 3.337030 2.054787 0.000000 30 C 3.002083 4.156261 2.608518 1.345099 0.000000 31 C 3.994422 5.372168 4.044807 2.344103 1.514181 32 C 4.267271 5.452093 4.326112 2.363772 2.399788 33 C 3.187594 4.109453 3.402310 1.477363 2.343913 34 H 2.806469 3.868441 3.942094 2.118724 2.926957 35 H 3.867616 4.397266 3.639459 2.129060 3.199609 36 H 4.798673 6.091793 5.317019 3.288649 3.317896 37 H 5.104034 6.094055 4.571874 2.866650 2.932389 38 H 3.949034 5.542652 4.681068 2.982222 2.129773 39 H 4.957616 6.270694 4.583685 3.166650 2.157646 40 O 3.267026 4.275885 2.570616 2.292014 1.252678 41 H 3.182343 2.735229 3.054958 2.766943 4.101041 42 H 3.503517 2.318559 2.496112 3.413784 4.563833 43 H 5.347047 4.653788 3.715460 4.090336 5.272399 44 H 4.790703 4.679695 3.058702 2.848489 3.874667 45 H 4.984463 4.402141 2.520849 3.504881 4.397883 46 H 3.279771 4.430293 3.539236 3.400070 2.455783 31 32 33 34 35 31 C 0.000000 32 C 1.538236 0.000000 33 C 2.426766 1.542002 0.000000 34 H 2.962087 2.205784 1.098910 0.000000 35 H 3.343948 2.205251 1.090511 1.771458 0.000000 36 H 2.212325 1.091793 2.197819 2.427939 2.773862 37 H 2.171632 1.094284 2.168418 3.053716 2.381660 38 H 1.098593 2.206999 2.983576 3.144430 4.015671 39 H 1.093191 2.228790 3.350661 4.007266 4.126203 40 O 2.470081 3.617631 3.540530 4.036610 4.339264 41 H 4.926045 4.267954 2.755277 2.804906 2.346866 42 H 5.757359 5.455192 4.042733 4.237586 3.775171 43 H 6.093546 5.350140 4.206657 4.760260 3.397125 44 H 4.508659 3.775413 2.918131 3.762835 2.201220 45 H 5.447070 5.120123 4.176173 4.924411 3.709807 46 H 3.377928 4.663752 4.552115 4.740760 5.468132 36 37 38 39 40 36 H 0.000000 37 H 1.767082 0.000000 38 H 2.444409 3.054116 0.000000 39 H 2.836288 2.415165 1.761268 0.000000 40 O 4.506818 4.064462 2.848990 2.761862 0.000000 41 H 4.872029 4.598763 5.440403 5.804392 4.834656 42 H 6.240074 5.709667 6.317503 6.515452 4.884076 43 H 6.113678 5.151261 6.922392 6.659455 5.885964 44 H 4.631052 3.461231 5.432506 4.978808 4.633289 45 H 6.086807 4.899840 6.340581 5.848900 4.719494 46 H 5.361901 5.306121 3.259500 3.708649 1.513225 41 42 43 44 45 41 H 0.000000 42 H 1.748019 0.000000 43 H 2.501229 2.491416 0.000000 44 H 2.585931 3.086059 1.766830 0.000000 45 H 3.091644 2.496239 1.768494 1.765579 0.000000 46 H 5.690886 5.647444 7.072090 5.978233 5.952818 46 46 H 0.000000 Stoichiometry C15H27N2O2(1+) Framework group C1[X(C15H27N2O2)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.690003 2.452983 0.046628 2 6 0 -2.446298 2.123726 -0.786219 3 6 0 -1.527416 1.069492 -0.150085 4 6 0 -0.134792 0.957234 -0.847918 5 6 0 1.032505 0.953007 0.179423 6 6 0 1.584180 2.360627 0.458288 7 6 0 2.575139 2.434559 1.623923 8 1 0 2.890140 3.468389 1.794255 9 1 0 2.123589 2.067597 2.552476 10 1 0 3.480373 1.844409 1.438843 11 1 0 2.022097 2.781552 -0.456202 12 1 0 0.714354 2.990741 0.683994 13 1 0 0.652928 0.551512 1.118109 14 7 0 2.113114 0.021644 -0.236512 15 6 0 2.324612 -1.184730 0.256479 16 6 0 3.588819 -1.792822 -0.281379 17 6 0 3.881066 -0.928311 -1.521810 18 6 0 3.152396 0.397956 -1.230908 19 1 0 3.810599 1.151717 -0.788064 20 1 0 2.674096 0.833309 -2.111871 21 1 0 4.947900 -0.776829 -1.694239 22 1 0 3.461159 -1.400399 -2.414903 23 1 0 4.364744 -1.707874 0.491213 24 1 0 3.453163 -2.857278 -0.486635 25 8 0 1.609768 -1.837288 1.106877 26 1 0 -0.110173 0.041406 -1.448898 27 1 0 -0.000302 1.790086 -1.548188 28 1 0 -1.362769 1.367283 0.892207 29 7 0 -2.177306 -0.258361 -0.064852 30 6 0 -1.711074 -1.214415 0.758483 31 6 0 -2.464767 -2.507571 0.529487 32 6 0 -3.645566 -2.086829 -0.362062 33 6 0 -3.160280 -0.786149 -1.033254 34 1 0 -2.667892 -0.975251 -1.997307 35 1 0 -3.968153 -0.073181 -1.201282 36 1 0 -3.927585 -2.844732 -1.095588 37 1 0 -4.523683 -1.873839 0.255194 38 1 0 -1.788525 -3.213660 0.028446 39 1 0 -2.750303 -2.961323 1.482191 40 8 0 -0.766350 -1.041603 1.562743 41 1 0 -2.723261 1.822504 -1.804940 42 1 0 -1.846304 3.034808 -0.901151 43 1 0 -4.288852 3.223802 -0.447947 44 1 0 -4.335045 1.581852 0.202864 45 1 0 -3.408557 2.833212 1.035323 46 1 0 0.657146 -1.504199 1.340228 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5317357 0.2582254 0.2068526 Standard basis: 6-31G(d) (6D, 7F) There are 339 symmetry adapted cartesian basis functions of A symmetry. There are 339 symmetry adapted basis functions of A symmetry. 339 basis functions, 640 primitive gaussians, 339 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1613.7623099838 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 339 RedAO= T EigKep= 2.36D-03 NBF= 339 NBsUse= 339 1.00D-06 EigRej= -1.00D+00 NBFU= 339 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134864/Gau-1891055.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999996 -0.002536 0.001212 0.000689 Ang= -0.33 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -847.647413400 A.U. after 11 cycles NFock= 11 Conv=0.80D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000171319 -0.000060223 -0.000094720 2 6 -0.000120778 -0.000040870 0.000337126 3 6 0.000525889 0.000185792 0.000224347 4 6 -0.000135416 -0.000318139 0.000062875 5 6 -0.000237363 0.000683841 -0.000180294 6 6 -0.000187633 -0.000117381 -0.000028366 7 6 0.000064089 -0.000058826 0.000133930 8 1 -0.000024679 0.000063605 -0.000061573 9 1 -0.000036081 0.000023664 -0.000051801 10 1 -0.000010419 -0.000036671 -0.000041109 11 1 0.000053493 -0.000000959 -0.000021673 12 1 0.000076560 0.000003032 0.000058318 13 1 0.000159576 -0.000035196 -0.000091073 14 7 0.000554723 -0.000112248 -0.000116410 15 6 -0.000433375 -0.000286134 -0.000298342 16 6 0.000087233 0.000027301 -0.000186849 17 6 -0.000098314 0.000211868 0.000196636 18 6 0.000145181 -0.000163325 -0.000032870 19 1 -0.000032368 0.000084482 -0.000016738 20 1 0.000057803 0.000070982 -0.000035725 21 1 0.000026311 -0.000007542 -0.000017283 22 1 -0.000000680 -0.000073175 0.000030249 23 1 -0.000073406 0.000013063 -0.000007120 24 1 0.000005366 -0.000014284 0.000048144 25 8 -0.000435288 -0.000103658 -0.001996305 26 1 0.000067058 -0.000030457 0.000121882 27 1 0.000094401 -0.000019394 -0.000159055 28 1 -0.000010014 -0.000027594 -0.000092062 29 7 -0.000391296 0.000381175 -0.000294218 30 6 0.000198066 -0.000448160 0.000857523 31 6 -0.000097006 0.000135305 -0.000404872 32 6 0.000098421 -0.000171905 -0.000258098 33 6 0.000055056 -0.000110726 0.000343379 34 1 -0.000052862 -0.000038753 -0.000094334 35 1 0.000070856 0.000018467 -0.000016860 36 1 -0.000024579 0.000032354 0.000026162 37 1 0.000063431 0.000135867 0.000041281 38 1 0.000029472 -0.000050910 -0.000009074 39 1 -0.000043595 0.000021337 0.000017270 40 8 0.000809434 0.000536642 -0.001023158 41 1 0.000052800 -0.000003528 -0.000002936 42 1 -0.000026987 -0.000020647 -0.000182850 43 1 0.000019247 -0.000005416 -0.000012636 44 1 -0.000005802 -0.000044801 0.000036087 45 1 0.000002483 0.000028144 0.000011364 46 1 -0.000667689 -0.000255999 0.003281833 ------------------------------------------------------------------- Cartesian Forces: Max 0.003281833 RMS 0.000396270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002016861 RMS 0.000156158 Search for a local minimum. Step number 21 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 DE= -2.20D-04 DEPred=-1.83D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 2.09D-01 DXNew= 3.7484D+00 6.2842D-01 Trust test= 1.21D+00 RLast= 2.09D-01 DXMaxT set to 2.23D+00 ITU= 1 1 0 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 0 0 1 ITU= 0 Eigenvalues --- 0.00154 0.00251 0.00281 0.00303 0.00340 Eigenvalues --- 0.00427 0.00460 0.00524 0.00922 0.01005 Eigenvalues --- 0.01025 0.01152 0.01166 0.01553 0.01620 Eigenvalues --- 0.02060 0.02982 0.03159 0.03250 0.03478 Eigenvalues --- 0.03501 0.03562 0.03635 0.03735 0.03848 Eigenvalues --- 0.04419 0.04725 0.04737 0.04798 0.04872 Eigenvalues --- 0.04949 0.05049 0.05175 0.05219 0.05309 Eigenvalues --- 0.05312 0.05504 0.05526 0.05581 0.05661 Eigenvalues --- 0.05763 0.05842 0.06050 0.06177 0.06731 Eigenvalues --- 0.06756 0.06890 0.06963 0.07458 0.07912 Eigenvalues --- 0.08248 0.08361 0.08435 0.08485 0.08521 Eigenvalues --- 0.08604 0.08643 0.09058 0.09396 0.09719 Eigenvalues --- 0.10849 0.11005 0.11441 0.12476 0.12519 Eigenvalues --- 0.13485 0.15954 0.15990 0.15996 0.16023 Eigenvalues --- 0.16042 0.16089 0.17054 0.17593 0.18046 Eigenvalues --- 0.19424 0.20659 0.21736 0.22025 0.22360 Eigenvalues --- 0.22545 0.23013 0.23404 0.24671 0.25099 Eigenvalues --- 0.27325 0.27685 0.27786 0.27872 0.27936 Eigenvalues --- 0.28132 0.28304 0.28348 0.29019 0.29047 Eigenvalues --- 0.29814 0.30229 0.31873 0.31895 0.31907 Eigenvalues --- 0.31948 0.31969 0.31981 0.31998 0.32008 Eigenvalues --- 0.32018 0.32044 0.32058 0.32062 0.32076 Eigenvalues --- 0.32100 0.32110 0.32139 0.32163 0.32184 Eigenvalues --- 0.32213 0.32270 0.32274 0.32319 0.32397 Eigenvalues --- 0.32544 0.32706 0.35277 0.35517 0.36051 Eigenvalues --- 0.36651 0.37801 0.38831 0.45005 0.46014 Eigenvalues --- 0.76879 0.96137 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 RFO step: Lambda=-8.31330031D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.28041 -0.03034 0.04689 -0.36286 0.13041 RFO-DIIS coefs: 0.05152 -0.11602 Iteration 1 RMS(Cart)= 0.02352462 RMS(Int)= 0.00027372 Iteration 2 RMS(Cart)= 0.00041020 RMS(Int)= 0.00021617 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00021617 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89618 0.00012 -0.00016 0.00044 0.00028 2.89647 R2 2.06784 -0.00002 -0.00008 0.00007 -0.00001 2.06783 R3 2.06954 -0.00005 -0.00002 -0.00015 -0.00018 2.06936 R4 2.07122 -0.00002 -0.00010 0.00008 -0.00003 2.07119 R5 2.90331 0.00026 -0.00174 0.00202 0.00029 2.90360 R6 2.07460 -0.00003 -0.00022 0.00020 -0.00002 2.07458 R7 2.07291 -0.00013 0.00040 -0.00057 -0.00017 2.07274 R8 2.95123 -0.00024 0.00164 -0.00110 0.00030 2.95153 R9 2.07196 0.00003 0.00019 0.00013 0.00032 2.07228 R10 2.79834 0.00000 -0.00082 -0.00015 -0.00117 2.79716 R11 2.93853 -0.00040 0.00028 -0.00205 -0.00220 2.93633 R12 2.07054 -0.00003 -0.00013 -0.00006 -0.00019 2.07035 R13 2.07191 -0.00017 0.00007 -0.00034 -0.00026 2.07165 R14 2.90521 0.00011 -0.00186 0.00150 -0.00036 2.90485 R15 2.05833 0.00017 -0.00002 0.00045 0.00043 2.05876 R16 2.80811 -0.00014 -0.00083 0.00082 -0.00021 2.80790 R17 2.89453 -0.00001 0.00044 -0.00049 -0.00004 2.89449 R18 2.07461 -0.00005 0.00009 -0.00017 -0.00008 2.07452 R19 2.07404 -0.00008 -0.00011 -0.00004 -0.00015 2.07389 R20 2.06754 -0.00007 0.00002 -0.00018 -0.00016 2.06738 R21 2.07076 0.00001 -0.00007 0.00009 0.00002 2.07077 R22 2.07180 -0.00005 0.00002 -0.00002 0.00000 2.07180 R23 2.49495 -0.00069 -0.00181 -0.00137 -0.00324 2.49170 R24 2.80962 0.00003 -0.00050 0.00069 0.00017 2.80979 R25 2.83917 0.00004 -0.00199 0.00091 -0.00104 2.83813 R26 2.43475 -0.00057 0.00303 -0.00092 0.00221 2.43696 R27 2.91009 0.00004 0.00031 0.00027 0.00063 2.91072 R28 2.07541 -0.00006 0.00000 -0.00012 -0.00012 2.07529 R29 2.06456 -0.00003 -0.00005 0.00004 -0.00001 2.06455 R30 2.91200 -0.00000 0.00044 -0.00009 0.00024 2.91224 R31 2.06215 -0.00001 -0.00023 0.00019 -0.00004 2.06211 R32 2.06733 -0.00007 -0.00010 -0.00011 -0.00021 2.06713 R33 2.06793 -0.00008 -0.00024 0.00005 -0.00019 2.06774 R34 2.06525 -0.00003 -0.00017 0.00001 -0.00016 2.06510 R35 1.95739 -0.00202 -0.03664 0.01164 -0.02470 1.93268 R36 2.54187 0.00013 0.00219 0.00047 0.00288 2.54475 R37 2.79181 -0.00017 -0.00091 0.00015 -0.00086 2.79095 R38 2.86139 0.00034 0.00052 0.00139 0.00199 2.86338 R39 2.36722 -0.00019 -0.00442 0.00125 -0.00273 2.36449 R40 2.90684 -0.00008 -0.00041 -0.00027 -0.00063 2.90621 R41 2.07604 -0.00003 0.00065 -0.00057 0.00008 2.07612 R42 2.06583 -0.00005 -0.00067 0.00038 -0.00028 2.06555 R43 2.91396 0.00017 -0.00039 0.00035 -0.00006 2.91390 R44 2.06319 0.00003 -0.00032 0.00043 0.00011 2.06330 R45 2.06790 -0.00012 0.00034 -0.00042 -0.00008 2.06782 R46 2.07664 -0.00008 0.00044 -0.00037 0.00007 2.07671 R47 2.06077 -0.00006 -0.00004 -0.00009 -0.00013 2.06063 R48 2.85958 0.00002 0.05049 -0.00751 0.04330 2.90288 A1 1.92819 0.00003 0.00070 -0.00032 0.00038 1.92857 A2 1.96558 0.00003 -0.00092 0.00080 -0.00012 1.96546 A3 1.93515 -0.00004 0.00032 -0.00054 -0.00022 1.93493 A4 1.87808 -0.00001 -0.00008 0.00020 0.00012 1.87820 A5 1.87954 0.00000 -0.00007 0.00009 0.00002 1.87956 A6 1.87392 -0.00000 0.00005 -0.00022 -0.00017 1.87375 A7 1.99080 0.00021 -0.00100 0.00167 0.00067 1.99147 A8 1.93744 -0.00003 -0.00046 0.00040 -0.00005 1.93739 A9 1.89903 -0.00016 0.00116 -0.00201 -0.00085 1.89817 A10 1.92498 -0.00012 0.00136 -0.00160 -0.00023 1.92475 A11 1.86102 0.00004 -0.00006 0.00058 0.00052 1.86154 A12 1.84279 0.00005 -0.00100 0.00090 -0.00010 1.84269 A13 1.97974 -0.00024 0.00142 -0.00216 -0.00077 1.97897 A14 1.87240 0.00004 -0.00049 -0.00036 -0.00080 1.87160 A15 1.95698 0.00013 0.00220 -0.00061 0.00181 1.95879 A16 1.88640 0.00006 -0.00134 0.00050 -0.00092 1.88548 A17 1.93116 0.00013 -0.00111 0.00231 0.00122 1.93238 A18 1.82837 -0.00011 -0.00099 0.00048 -0.00075 1.82762 A19 1.95452 -0.00017 -0.00235 -0.00036 -0.00410 1.95042 A20 1.90203 0.00017 -0.00168 0.00232 0.00117 1.90319 A21 1.91790 -0.00003 0.00368 -0.00207 0.00188 1.91978 A22 1.92116 -0.00006 -0.00242 0.00139 -0.00092 1.92024 A23 1.90917 0.00012 0.00090 -0.00008 0.00150 1.91067 A24 1.85652 -0.00002 0.00217 -0.00124 0.00072 1.85724 A25 1.96787 -0.00013 0.00058 0.00035 0.00125 1.96912 A26 1.88469 0.00002 -0.00193 0.00017 -0.00212 1.88257 A27 1.94193 0.00010 -0.00130 0.00130 0.00015 1.94207 A28 1.88202 0.00002 0.00206 -0.00128 0.00084 1.88286 A29 1.94302 0.00006 0.00008 0.00021 0.00002 1.94304 A30 1.83756 -0.00008 0.00057 -0.00093 -0.00030 1.83726 A31 1.99807 0.00002 0.00016 -0.00009 0.00006 1.99813 A32 1.92101 -0.00002 -0.00020 0.00017 -0.00003 1.92098 A33 1.85310 0.00003 0.00059 -0.00018 0.00040 1.85351 A34 1.93621 0.00002 -0.00007 -0.00002 -0.00009 1.93612 A35 1.90554 -0.00007 -0.00016 -0.00026 -0.00042 1.90511 A36 1.84140 0.00002 -0.00032 0.00042 0.00009 1.84149 A37 1.92874 -0.00007 0.00066 -0.00091 -0.00024 1.92849 A38 1.94131 -0.00010 0.00039 -0.00090 -0.00050 1.94081 A39 1.96030 0.00007 0.00007 0.00023 0.00031 1.96061 A40 1.87880 0.00006 -0.00042 0.00052 0.00011 1.87890 A41 1.87255 0.00003 -0.00045 0.00065 0.00019 1.87275 A42 1.87867 0.00002 -0.00033 0.00050 0.00017 1.87883 A43 2.19527 -0.00022 -0.00245 0.00092 -0.00151 2.19376 A44 2.13754 0.00021 0.00268 -0.00048 0.00212 2.13966 A45 1.94876 0.00002 -0.00000 -0.00036 -0.00029 1.94847 A46 1.95082 0.00011 0.00186 0.00021 0.00199 1.95281 A47 2.24001 -0.00003 -0.00103 0.00041 -0.00038 2.23963 A48 2.09226 -0.00009 -0.00082 -0.00064 -0.00163 2.09062 A49 1.79346 0.00000 -0.00114 0.00081 -0.00034 1.79312 A50 1.88740 -0.00002 0.00124 -0.00124 0.00000 1.88740 A51 1.93598 0.00004 0.00014 0.00052 0.00066 1.93664 A52 1.97050 -0.00003 0.00082 -0.00095 0.00003 1.97052 A53 2.00336 -0.00000 -0.00078 0.00069 -0.00024 2.00312 A54 1.87051 0.00001 -0.00016 0.00008 -0.00007 1.87044 A55 1.81458 -0.00020 0.00101 -0.00084 0.00016 1.81473 A56 1.97223 0.00006 -0.00069 0.00039 -0.00027 1.97196 A57 1.92036 0.00006 -0.00034 0.00035 -0.00001 1.92035 A58 1.95265 0.00008 0.00009 0.00008 0.00017 1.95282 A59 1.92199 0.00003 -0.00000 -0.00016 -0.00015 1.92184 A60 1.88195 -0.00003 -0.00005 0.00015 0.00010 1.88205 A61 1.81209 0.00007 -0.00040 0.00093 0.00052 1.81261 A62 1.90088 -0.00001 -0.00036 0.00036 -0.00002 1.90086 A63 1.91137 -0.00000 -0.00011 -0.00061 -0.00070 1.91067 A64 1.96580 0.00001 0.00059 0.00007 0.00055 1.96635 A65 1.97973 -0.00010 -0.00002 -0.00078 -0.00069 1.97904 A66 1.89132 0.00003 0.00023 0.00008 0.00031 1.89163 A67 2.08989 0.00028 -0.00042 -0.00295 -0.00271 2.08718 A68 2.11819 -0.00036 -0.00039 -0.00128 -0.00201 2.11618 A69 2.18294 0.00026 -0.00027 0.00193 0.00216 2.18510 A70 1.95835 0.00011 0.00118 -0.00087 0.00018 1.95853 A71 1.91975 -0.00018 -0.00266 0.00038 -0.00257 1.91718 A72 2.16077 0.00018 0.00263 -0.00053 0.00229 2.16306 A73 2.20223 -0.00000 0.00002 0.00030 0.00033 2.20256 A74 1.80920 0.00006 0.00046 0.00001 0.00031 1.80951 A75 1.88755 -0.00006 -0.00293 0.00199 -0.00091 1.88664 A76 1.93125 0.00001 0.00317 -0.00207 0.00113 1.93238 A77 1.96490 0.00003 -0.00282 0.00136 -0.00151 1.96339 A78 2.00219 -0.00004 0.00117 -0.00065 0.00058 2.00277 A79 1.86656 -0.00000 0.00085 -0.00052 0.00033 1.86689 A80 1.81462 -0.00003 -0.00106 0.00030 -0.00104 1.81358 A81 1.97993 0.00002 0.00016 0.00042 0.00067 1.98060 A82 1.92016 -0.00001 -0.00009 -0.00018 -0.00019 1.91996 A83 1.95454 -0.00002 0.00155 -0.00113 0.00052 1.95507 A84 1.91122 0.00005 -0.00106 0.00095 -0.00004 1.91118 A85 1.88263 -0.00002 0.00039 -0.00030 0.00004 1.88267 A86 1.79817 0.00003 -0.00093 0.00036 -0.00102 1.79714 A87 1.91602 0.00003 0.00062 0.00075 0.00149 1.91750 A88 1.93943 -0.00001 0.00091 -0.00037 0.00069 1.94013 A89 1.95813 0.00001 -0.00006 -0.00027 -0.00019 1.95794 A90 1.96643 -0.00006 -0.00042 -0.00026 -0.00057 1.96586 A91 1.88522 -0.00000 -0.00007 -0.00017 -0.00031 1.88491 A92 2.18079 -0.00008 0.01441 -0.00171 0.01233 2.19312 A93 3.05902 0.00025 0.00652 -0.00086 0.00452 3.06354 D1 3.11905 0.00003 0.00135 0.00062 0.00197 3.12101 D2 -0.97661 0.00001 0.00203 0.00010 0.00214 -0.97448 D3 1.04398 -0.00004 0.00125 0.00023 0.00148 1.04546 D4 -1.06353 0.00004 0.00112 0.00118 0.00230 -1.06123 D5 1.12399 0.00002 0.00180 0.00067 0.00247 1.12646 D6 -3.13860 -0.00003 0.00102 0.00079 0.00181 -3.13679 D7 1.03665 0.00003 0.00078 0.00106 0.00184 1.03849 D8 -3.05901 0.00001 0.00146 0.00055 0.00201 -3.05700 D9 -1.03841 -0.00004 0.00068 0.00067 0.00135 -1.03706 D10 -2.93370 0.00007 0.00159 0.00544 0.00712 -2.92658 D11 -0.85185 0.00002 0.00043 0.00453 0.00499 -0.84687 D12 1.14631 -0.00002 0.00011 0.00458 0.00457 1.15087 D13 1.15538 0.00004 0.00186 0.00491 0.00686 1.16224 D14 -3.04595 -0.00001 0.00070 0.00400 0.00473 -3.04123 D15 -1.04779 -0.00005 0.00038 0.00404 0.00431 -1.04349 D16 -0.83718 0.00002 0.00239 0.00434 0.00682 -0.83036 D17 1.24467 -0.00002 0.00123 0.00342 0.00468 1.24935 D18 -3.04036 -0.00007 0.00091 0.00347 0.00426 -3.03610 D19 2.31370 -0.00001 -0.01980 0.00342 -0.01611 2.29759 D20 -1.83976 -0.00009 -0.02563 0.00654 -0.01916 -1.85892 D21 0.18815 -0.00003 -0.02191 0.00521 -0.01656 0.17158 D22 0.23989 0.00005 -0.01914 0.00485 -0.01403 0.22586 D23 2.36961 -0.00003 -0.02497 0.00797 -0.01708 2.35253 D24 -1.88567 0.00003 -0.02125 0.00664 -0.01448 -1.90015 D25 -1.75270 0.00008 -0.01661 0.00278 -0.01327 -1.76597 D26 0.37702 0.00001 -0.02244 0.00590 -0.01631 0.36071 D27 2.40493 0.00006 -0.01872 0.00457 -0.01372 2.39121 D28 -2.82804 -0.00008 -0.00495 -0.00146 -0.00634 -2.83438 D29 0.56420 -0.00012 -0.00784 -0.00022 -0.00807 0.55613 D30 1.22585 0.00003 -0.00769 0.00005 -0.00774 1.21811 D31 -1.66510 -0.00001 -0.01057 0.00130 -0.00946 -1.67456 D32 -0.80308 -0.00004 -0.00501 -0.00191 -0.00684 -0.80991 D33 2.58916 -0.00008 -0.00790 -0.00066 -0.00856 2.58060 D34 -1.60395 0.00008 0.02255 0.00005 0.02270 -1.58124 D35 0.47350 0.00004 0.02418 -0.00122 0.02309 0.49659 D36 2.48186 0.00001 0.02303 -0.00154 0.02157 2.50344 D37 2.56050 0.00002 0.02803 -0.00363 0.02461 2.58511 D38 -1.64524 -0.00002 0.02965 -0.00489 0.02500 -1.62024 D39 0.36312 -0.00005 0.02851 -0.00521 0.02348 0.38660 D40 0.52661 0.00001 0.02627 -0.00288 0.02339 0.55000 D41 2.60406 -0.00003 0.02790 -0.00415 0.02378 2.62784 D42 -1.67077 -0.00005 0.02675 -0.00447 0.02226 -1.64851 D43 2.97764 -0.00009 -0.00129 -0.00275 -0.00420 2.97344 D44 -1.11071 -0.00006 -0.00143 -0.00271 -0.00429 -1.11500 D45 0.87407 -0.00004 -0.00160 -0.00224 -0.00399 0.87009 D46 0.89864 -0.00005 -0.00059 -0.00233 -0.00286 0.89578 D47 3.09347 -0.00003 -0.00073 -0.00228 -0.00296 3.09052 D48 -1.20493 -0.00000 -0.00089 -0.00181 -0.00265 -1.20758 D49 -1.10876 -0.00001 -0.00252 -0.00057 -0.00300 -1.11176 D50 1.08608 0.00002 -0.00266 -0.00053 -0.00309 1.08298 D51 3.07086 0.00005 -0.00282 -0.00006 -0.00279 3.06807 D52 -1.78051 -0.00004 0.01179 0.00082 0.01320 -1.76731 D53 1.42716 -0.00007 0.00645 -0.00074 0.00638 1.43354 D54 2.29160 0.00001 0.01198 -0.00081 0.01141 2.30301 D55 -0.78392 -0.00003 0.00664 -0.00237 0.00459 -0.77933 D56 0.25685 0.00000 0.00917 0.00114 0.01058 0.26743 D57 -2.81867 -0.00003 0.00383 -0.00042 0.00376 -2.81490 D58 -3.09631 0.00002 0.00216 -0.00218 -0.00002 -3.09633 D59 -1.01052 -0.00001 0.00232 -0.00270 -0.00038 -1.01089 D60 1.09647 -0.00001 0.00223 -0.00253 -0.00030 1.09617 D61 1.00000 0.00002 0.00236 -0.00232 0.00004 1.00004 D62 3.08579 -0.00002 0.00253 -0.00284 -0.00031 3.08548 D63 -1.09041 -0.00001 0.00243 -0.00267 -0.00024 -1.09065 D64 -1.02206 0.00002 0.00290 -0.00266 0.00023 -1.02183 D65 1.06373 -0.00001 0.00306 -0.00318 -0.00012 1.06361 D66 -3.11247 -0.00001 0.00296 -0.00301 -0.00005 -3.11252 D67 -3.03233 -0.00006 -0.00178 -0.00395 -0.00539 -3.03773 D68 0.09394 -0.00011 -0.00156 -0.00575 -0.00673 0.08721 D69 0.04929 -0.00003 0.00320 -0.00255 0.00087 0.05016 D70 -3.10762 -0.00007 0.00342 -0.00434 -0.00046 -3.10808 D71 -2.97489 0.00007 0.00025 0.00272 0.00277 -2.97212 D72 1.21018 0.00002 -0.00005 0.00197 0.00185 1.21203 D73 -0.85530 -0.00001 -0.00005 0.00202 0.00190 -0.85340 D74 0.22437 0.00005 -0.00426 0.00131 -0.00313 0.22124 D75 -1.87375 -0.00000 -0.00456 0.00056 -0.00405 -1.87779 D76 2.34396 -0.00003 -0.00457 0.00061 -0.00400 2.33996 D77 -0.30010 -0.00000 -0.00062 0.00264 0.00188 -0.29821 D78 1.78743 -0.00004 0.00030 0.00141 0.00175 1.78918 D79 -2.44934 -0.00002 0.00093 0.00106 0.00203 -2.44731 D80 2.85535 0.00004 -0.00081 0.00426 0.00308 2.85843 D81 -1.34031 0.00000 0.00011 0.00303 0.00294 -1.33736 D82 0.70611 0.00002 0.00074 0.00268 0.00323 0.70934 D83 0.21850 0.00000 -0.00724 0.00166 -0.00490 0.21360 D84 -2.93950 -0.00005 -0.00699 -0.00026 -0.00630 -2.94579 D85 0.41240 -0.00005 -0.00207 -0.00196 -0.00399 0.40840 D86 2.53326 -0.00004 -0.00168 -0.00220 -0.00384 2.52942 D87 -1.64541 -0.00000 -0.00246 -0.00149 -0.00390 -1.64931 D88 -1.61643 -0.00001 -0.00326 -0.00053 -0.00381 -1.62025 D89 0.50443 -0.00001 -0.00287 -0.00077 -0.00366 0.50077 D90 2.60894 0.00003 -0.00364 -0.00006 -0.00372 2.60523 D91 2.51589 0.00000 -0.00310 -0.00042 -0.00354 2.51235 D92 -1.64644 0.00001 -0.00271 -0.00065 -0.00338 -1.64982 D93 0.45808 0.00005 -0.00348 0.00006 -0.00344 0.45463 D94 -0.39112 0.00001 0.00356 0.00058 0.00423 -0.38689 D95 1.66245 0.00005 0.00318 0.00160 0.00479 1.66724 D96 -2.46434 0.00002 0.00395 0.00115 0.00511 -2.45924 D97 -2.52498 0.00002 0.00371 0.00060 0.00436 -2.52061 D98 -0.47140 0.00006 0.00333 0.00161 0.00493 -0.46648 D99 1.68499 0.00003 0.00410 0.00116 0.00524 1.69023 D100 1.66556 -0.00002 0.00371 0.00046 0.00423 1.66979 D101 -2.56406 0.00002 0.00333 0.00148 0.00479 -2.55926 D102 -0.40766 -0.00000 0.00410 0.00103 0.00511 -0.40256 D103 1.13467 0.00019 0.06182 0.02002 0.08139 1.21607 D104 -3.03195 -0.00012 -0.00134 -0.00408 -0.00573 -3.03768 D105 0.07979 -0.00008 -0.00464 0.00097 -0.00395 0.07584 D106 -0.11141 -0.00006 0.00094 -0.00479 -0.00389 -0.11530 D107 3.00033 -0.00001 -0.00236 0.00026 -0.00211 2.99822 D108 -3.00580 0.00002 0.00686 0.00169 0.00860 -2.99720 D109 1.18851 -0.00002 0.00714 0.00144 0.00868 1.19720 D110 -0.89581 -0.00003 0.00628 0.00140 0.00767 -0.88814 D111 0.36659 0.00005 0.00441 0.00293 0.00732 0.37391 D112 -1.72228 0.00001 0.00469 0.00269 0.00741 -1.71488 D113 2.47658 -0.00001 0.00383 0.00264 0.00639 2.48297 D114 -0.19414 0.00002 -0.00599 0.00455 -0.00131 -0.19545 D115 1.89507 0.00005 -0.01040 0.00705 -0.00331 1.89176 D116 -2.34905 0.00002 -0.00928 0.00643 -0.00281 -2.35186 D117 2.97818 -0.00003 -0.00266 -0.00063 -0.00319 2.97500 D118 -1.21579 0.00000 -0.00708 0.00187 -0.00518 -1.22097 D119 0.82327 -0.00003 -0.00595 0.00125 -0.00469 0.81859 D120 -1.76978 0.00010 0.02077 -0.00173 0.01847 -1.75131 D121 1.33706 0.00015 0.01689 0.00415 0.02051 1.35757 D122 0.40090 -0.00002 0.00830 -0.00263 0.00564 0.40654 D123 2.52839 -0.00004 0.00961 -0.00358 0.00597 2.53436 D124 -1.64431 -0.00006 0.01015 -0.00381 0.00634 -1.63798 D125 -1.63467 0.00001 0.01289 -0.00565 0.00725 -1.62742 D126 0.49281 -0.00002 0.01419 -0.00660 0.00758 0.50039 D127 2.60330 -0.00004 0.01473 -0.00683 0.00795 2.61125 D128 2.50855 0.00002 0.01311 -0.00554 0.00757 2.51612 D129 -1.64715 -0.00001 0.01441 -0.00649 0.00790 -1.63925 D130 0.46334 -0.00002 0.01496 -0.00672 0.00827 0.47161 D131 -0.45952 -0.00002 -0.00744 -0.00015 -0.00757 -0.46709 D132 1.60002 0.00004 -0.00731 0.00082 -0.00651 1.59352 D133 -2.55098 -0.00000 -0.00775 0.00020 -0.00748 -2.55847 D134 -2.60377 -0.00002 -0.00782 -0.00022 -0.00801 -2.61178 D135 -0.54423 0.00004 -0.00769 0.00075 -0.00695 -0.55117 D136 1.58795 -0.00000 -0.00813 0.00013 -0.00792 1.58003 D137 1.59190 -0.00002 -0.00858 0.00024 -0.00837 1.58353 D138 -2.63175 0.00004 -0.00845 0.00121 -0.00730 -2.63905 D139 -0.49957 -0.00000 -0.00889 0.00059 -0.00828 -0.50785 D140 0.19569 -0.00007 -0.05998 -0.01783 -0.07834 0.11735 Item Value Threshold Converged? Maximum Force 0.002017 0.000450 NO RMS Force 0.000156 0.000300 YES Maximum Displacement 0.103503 0.001800 NO RMS Displacement 0.023868 0.001200 NO Predicted change in Energy=-2.958420D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.365497 -0.675029 0.721093 2 6 0 -0.033100 0.183385 1.946631 3 6 0 1.469643 0.430147 2.150975 4 6 0 1.813982 1.036019 3.548768 5 6 0 2.979610 0.272257 4.236076 6 6 0 2.493240 -0.887027 5.120627 7 6 0 3.606726 -1.807187 5.630094 8 1 0 3.185525 -2.632234 6.212108 9 1 0 4.172861 -2.242045 4.798723 10 1 0 4.318159 -1.281291 6.277609 11 1 0 1.893252 -0.498839 5.953976 12 1 0 1.797216 -1.470797 4.504861 13 1 0 3.612007 -0.146334 3.453927 14 7 0 3.858171 1.199464 4.995183 15 6 0 5.027332 1.655597 4.590729 16 6 0 5.715467 2.456957 5.658401 17 6 0 4.568300 2.777363 6.635046 18 6 0 3.531254 1.669250 6.367491 19 1 0 3.623980 0.828509 7.061636 20 1 0 2.498622 2.025872 6.394132 21 1 0 4.888284 2.791789 7.678197 22 1 0 4.140679 3.756906 6.402236 23 1 0 6.496287 1.828797 6.107594 24 1 0 6.211298 3.332029 5.231807 25 8 0 5.604670 1.477124 3.451493 26 1 0 2.078635 2.091967 3.425337 27 1 0 0.929455 1.011988 4.195945 28 1 0 1.972490 -0.540893 2.068737 29 7 0 2.055127 1.249789 1.066368 30 6 0 3.385411 1.289322 0.861013 31 6 0 3.710637 2.312058 -0.208651 32 6 0 2.337395 2.663803 -0.804990 33 6 0 1.342891 2.304780 0.317387 34 1 0 1.137585 3.158288 0.978494 35 1 0 0.390071 1.939608 -0.067118 36 1 0 2.250365 3.708488 -1.110266 37 1 0 2.139229 2.040104 -1.681972 38 1 0 4.190976 3.172640 0.276808 39 1 0 4.430362 1.907124 -0.924724 40 8 0 4.211181 0.596759 1.496656 41 1 0 -0.574882 1.137756 1.917235 42 1 0 -0.392310 -0.331673 2.845941 43 1 0 -1.445874 -0.830574 0.643818 44 1 0 -0.028456 -0.219525 -0.215963 45 1 0 0.108471 -1.660534 0.794641 46 1 0 5.072297 1.084158 2.671662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532745 0.000000 3 C 2.575600 1.536517 0.000000 4 C 3.958985 2.589505 1.561882 0.000000 5 C 4.943905 3.784954 2.579259 1.553838 0.000000 6 C 5.251021 4.195524 3.406102 2.574925 1.537181 7 C 6.415499 5.547847 4.655863 3.953437 2.580823 8 H 6.825808 6.039996 5.367982 4.736094 3.518973 9 H 6.299151 5.630919 4.632340 4.227576 2.839390 10 H 7.292397 6.311584 5.298318 4.368913 2.893628 11 H 5.702285 4.498341 3.937674 2.854312 2.173923 12 H 4.430291 3.554000 3.043300 2.683006 2.123332 13 H 4.854733 3.958214 2.572885 2.154029 1.089450 14 N 6.294516 5.046590 3.792945 2.509489 1.485875 15 C 7.034807 5.896324 4.484561 3.434411 2.496513 16 C 8.435904 7.210575 5.868307 4.657382 3.779000 17 C 8.440154 7.062778 5.934475 4.488169 3.815042 18 C 7.249974 5.869959 4.854341 3.360834 2.607457 19 H 7.640618 6.320893 5.377217 3.957196 2.951003 20 H 6.905173 5.439176 4.648604 3.089440 2.822006 21 H 9.382022 7.992161 6.914813 5.439324 4.673251 22 H 8.498415 7.074100 6.022871 4.578103 4.264165 23 H 9.075661 7.915421 6.548146 5.394448 4.276964 24 H 8.925093 7.726502 6.355764 5.238384 4.560427 25 O 6.908671 5.976856 4.459367 3.817505 2.993028 26 H 4.576350 3.207597 2.180944 1.095583 2.186412 27 H 4.074006 2.583120 2.193683 1.096269 2.179896 28 H 2.701910 2.135856 1.096603 2.168471 2.524453 29 N 3.111842 2.504551 1.480195 2.503229 3.443441 30 C 4.236457 3.753383 2.464214 3.123712 3.548260 31 C 5.138286 4.815814 3.759186 4.398155 4.944774 32 C 4.558766 4.398083 3.805251 4.677483 5.616429 33 C 3.458443 3.008006 2.625330 3.503356 4.708091 34 H 4.125510 3.340336 2.987930 3.401154 4.725894 35 H 2.833458 2.705287 2.892038 3.989815 5.291810 36 H 5.423268 5.194727 4.689642 5.388796 6.397098 37 H 4.406849 4.618785 4.210912 5.336160 6.233363 38 H 5.980250 5.437534 4.294115 4.573944 5.055238 39 H 5.690034 5.580184 4.517437 5.255130 5.604581 40 O 4.812995 4.288039 2.823460 3.186012 3.021008 41 H 2.181923 1.097823 2.176104 2.894637 4.331342 42 H 2.152578 1.096848 2.128430 2.689288 3.696897 43 H 1.094248 2.172870 3.515846 4.748638 5.805640 44 H 1.095059 2.199812 2.875546 4.375404 5.395457 45 H 1.096027 2.178798 2.839609 4.214899 4.880839 46 H 6.038962 5.234705 3.698373 3.374647 2.736040 6 7 8 9 10 6 C 0.000000 7 C 1.531699 0.000000 8 H 2.171713 1.094008 0.000000 9 H 2.181931 1.095805 1.767693 0.000000 10 H 2.196448 1.096348 1.764143 1.769538 0.000000 11 H 1.097791 2.180061 2.507584 3.093541 2.568490 12 H 1.097454 2.157228 2.488178 2.514929 3.087670 13 H 2.139662 2.737547 3.737532 2.552458 3.124093 14 N 2.496441 3.083227 4.076184 3.461447 2.830256 15 C 3.628685 3.884492 4.940306 3.995623 3.460318 16 C 4.674845 4.757154 5.710260 5.019891 4.038612 17 C 4.475164 4.790892 5.599525 5.359376 4.082034 18 C 3.027655 3.554584 4.318153 4.262737 3.054995 19 H 2.826509 2.999417 3.590360 3.853615 2.355385 20 H 3.179123 4.062510 4.711998 4.854227 3.776456 21 H 5.080461 5.194968 5.871017 5.843174 4.344728 22 H 5.091433 5.642733 6.462939 6.209646 5.042862 23 H 4.937023 4.668827 5.556336 4.866540 3.800762 24 H 5.624655 5.775289 6.759344 5.950890 5.095134 25 O 4.249260 4.418685 5.509998 4.206819 4.153419 26 H 3.452580 4.732802 5.595478 5.005561 4.952756 27 H 2.628063 4.143948 4.736572 4.633762 4.590835 28 H 3.115289 4.117948 4.797154 3.897227 4.874931 29 N 4.603796 5.707903 6.544199 5.532466 6.219703 30 C 4.865879 5.690473 6.637226 5.347541 6.067749 31 C 6.333830 7.146322 8.120832 6.784343 7.439946 32 C 6.909820 7.937963 8.832157 7.670585 8.345681 33 C 5.880650 7.089293 7.906778 6.983174 7.565472 34 H 5.946397 7.238092 8.069382 7.278094 7.609634 35 H 6.271035 7.539467 8.254997 7.447962 8.127707 36 H 7.746082 8.814468 9.731210 8.603546 9.151741 37 H 7.414093 8.391752 9.232658 8.029438 8.895747 38 H 6.544141 7.334691 8.362731 7.054563 7.474174 39 H 6.935848 7.578926 8.549255 7.073878 7.877320 40 O 4.276226 4.819713 5.806363 4.354759 5.137706 41 H 4.875945 6.320115 6.841010 6.501315 6.986165 42 H 3.716047 5.091260 5.424441 5.320119 5.904798 43 H 5.963356 7.165576 7.463356 7.129212 8.072597 44 H 5.940008 7.064814 7.580958 6.847534 7.885866 45 H 4.999959 5.970000 6.305665 5.734989 6.923022 46 H 4.066268 4.388632 5.468659 4.049321 4.378004 11 12 13 14 15 11 H 0.000000 12 H 1.747530 0.000000 13 H 3.054279 2.480349 0.000000 14 N 2.768469 3.408555 2.060883 0.000000 15 C 4.040111 4.496150 2.557816 1.318552 0.000000 16 C 4.840808 5.666622 4.007664 2.338952 1.501876 17 C 4.284067 5.501223 4.425157 2.383946 2.376615 18 C 2.748573 4.041804 3.433908 1.486878 2.322783 19 H 2.446258 3.893710 3.737115 2.112506 2.959537 20 H 2.633320 4.035841 3.821375 2.118580 3.127898 21 H 4.771937 6.147715 5.301500 3.285604 3.292829 22 H 4.833552 6.034959 4.920091 2.932596 2.912595 23 H 5.160370 5.961321 4.388868 2.931412 2.118657 24 H 5.817439 6.563513 4.692140 3.184498 2.150158 25 O 4.893002 4.929150 2.570277 2.347410 1.289585 26 H 3.625005 3.733344 2.713308 2.535296 3.200527 27 H 2.510413 2.648142 3.014694 3.041595 4.166855 28 H 3.886275 2.613454 2.182302 3.892136 4.529578 29 N 5.193517 4.392191 3.173873 4.323087 4.628153 30 C 5.600208 4.839241 2.972483 4.162083 4.091557 31 C 7.012988 6.339430 4.412244 5.323487 5.019828 32 C 7.475505 6.751387 5.259266 6.172443 6.112775 33 C 6.319360 5.656530 4.582001 5.424954 5.679612 34 H 6.221015 5.856518 4.813633 5.231861 5.516924 35 H 6.667769 5.874854 5.208626 6.180810 6.578783 36 H 8.229985 7.652450 6.127445 6.793876 6.665378 37 H 8.050741 7.121818 5.772958 6.945922 6.916340 38 H 7.140695 6.720716 4.630861 5.125158 4.648744 39 H 7.716352 6.915504 4.904995 5.989447 5.553365 40 O 5.142064 4.376221 2.177638 3.567570 3.370538 41 H 5.006537 4.373466 4.641158 5.397178 6.229008 42 H 3.861556 2.973826 4.054448 5.003020 6.030427 43 H 6.281527 5.082830 5.826410 7.154601 7.978819 44 H 6.468317 5.213917 5.169760 6.653979 7.223667 45 H 5.581551 4.080881 4.651813 6.315409 7.042884 46 H 4.835885 4.540327 2.063612 2.624146 2.002843 16 17 18 19 20 16 C 0.000000 17 C 1.540289 0.000000 18 C 2.427773 1.541092 0.000000 19 H 2.999206 2.207204 1.094203 0.000000 20 H 3.327947 2.215027 1.092803 1.773604 0.000000 21 H 2.208149 1.091220 2.195352 2.415177 2.818854 22 H 2.173273 1.093876 2.175066 3.045865 2.385979 23 H 1.098198 2.212491 2.980675 3.187620 4.012764 24 H 1.092511 2.230734 3.352200 4.038577 4.103780 25 O 2.417187 3.591615 3.583157 4.168569 4.313674 26 H 4.283263 4.119519 3.308333 4.148143 2.999084 27 H 5.208899 4.723023 3.452095 3.937805 2.884834 28 H 5.990215 6.212909 5.078757 5.434310 5.057089 29 N 5.995174 6.297594 5.518769 6.211442 5.402228 30 C 5.459621 6.078894 5.521496 6.222298 5.651930 31 C 6.201825 6.912907 6.609919 7.420613 6.719198 32 C 7.295860 7.768138 7.338864 8.179695 7.229129 33 C 6.904275 7.109108 6.465028 7.271013 6.191957 34 H 6.584102 6.626574 6.081791 6.972421 5.697712 35 H 7.836393 7.942193 7.165495 7.906443 6.797145 36 H 7.706369 8.138162 7.855955 8.772747 7.694727 37 H 8.175837 8.695787 8.177354 8.951152 8.084109 38 H 5.638955 6.381677 6.308077 7.200717 6.449868 39 H 6.729884 7.610944 7.351285 8.099112 7.570428 40 O 4.800347 5.593354 5.033644 5.600671 5.381495 41 H 7.436741 7.169266 6.078456 6.647627 5.502525 42 H 7.279514 6.973598 5.639092 5.937060 5.148316 43 H 9.340166 9.224007 7.986323 8.345319 7.535545 44 H 8.640854 8.777689 7.718865 8.209879 7.424371 45 H 8.488127 8.584598 7.338908 7.604562 7.117353 46 H 3.349456 4.339282 4.046764 4.629779 4.622489 21 22 23 24 25 21 H 0.000000 22 H 1.765910 0.000000 23 H 2.445367 3.058318 0.000000 24 H 2.833204 2.416172 1.762932 0.000000 25 O 4.484036 4.005941 2.823744 2.641627 0.000000 26 H 5.144968 3.985722 5.174883 4.677605 3.579335 27 H 5.564718 4.765947 5.942322 5.861182 4.756910 28 H 7.146654 6.476985 6.510956 6.555306 4.379170 29 N 7.356686 6.253531 6.743376 6.241823 4.282493 30 C 7.140730 6.112655 6.123332 5.591254 3.416279 31 C 7.988702 6.780586 6.920140 6.073897 4.204893 32 C 8.859338 7.509381 8.110329 7.203927 5.495538 33 C 8.184651 6.852859 7.765987 6.993436 5.354474 34 H 7.686877 6.228474 7.535974 6.622946 5.375582 35 H 8.997224 7.695594 8.684770 7.994005 6.307658 36 H 9.221499 7.746827 8.582459 7.486829 6.086049 37 H 9.784431 8.503389 8.927819 8.127186 6.219219 38 H 7.443913 6.153435 6.412366 5.353421 3.866772 39 H 8.660402 7.562404 7.329917 6.565437 4.551392 40 O 6.594548 5.835770 5.291538 5.043165 2.556997 41 H 8.109913 7.015105 8.248520 7.864697 6.376204 42 H 7.809698 7.064821 7.922044 7.919766 6.293028 43 H 10.135361 9.241964 10.000151 9.849324 7.932128 44 H 9.775484 8.774636 9.314251 9.012561 6.932600 45 H 9.489633 8.777954 9.011498 9.047575 6.863815 46 H 5.292943 4.682806 3.793134 3.592296 1.022731 26 27 28 29 30 26 H 0.000000 27 H 1.755223 0.000000 28 H 2.963711 2.832733 0.000000 29 N 2.504905 3.334358 2.053805 0.000000 30 C 2.987919 4.150953 2.608569 1.346621 0.000000 31 C 3.989704 5.368950 4.043140 2.344099 1.515237 32 C 4.276636 5.451618 4.319900 2.362433 2.400646 33 C 3.200931 4.109191 3.400217 1.476909 2.344904 34 H 2.830133 3.873231 3.945838 2.119429 2.925673 35 H 3.882229 4.396035 3.635768 2.129097 3.202556 36 H 4.818125 6.096868 5.314181 3.289538 3.320638 37 H 5.107931 6.088554 4.556003 2.860951 2.929747 38 H 3.942470 5.537650 4.682202 2.980371 2.130051 39 H 4.948516 6.267286 4.582000 3.168324 2.159272 40 O 3.240865 4.269461 2.575513 2.293504 1.251232 41 H 3.197818 2.733381 3.054492 2.766492 4.101525 42 H 3.509316 2.318404 2.498019 3.414360 4.564947 43 H 5.357261 4.653475 3.714770 4.094321 5.280383 44 H 4.800196 4.679653 3.054000 2.853870 3.884712 45 H 4.988323 4.402869 2.520215 3.511878 4.409580 46 H 3.247417 4.414950 3.551494 3.421654 2.483168 31 32 33 34 35 31 C 0.000000 32 C 1.537901 0.000000 33 C 2.425488 1.541968 0.000000 34 H 2.957367 2.205646 1.098949 0.000000 35 H 3.344385 2.204764 1.090440 1.771232 0.000000 36 H 2.212538 1.091850 2.198204 2.429798 2.770882 37 H 2.171165 1.094243 2.168328 3.054784 2.382730 38 H 1.098634 2.205667 2.977653 3.133013 4.010677 39 H 1.093040 2.228769 3.351634 4.003752 4.130435 40 O 2.469994 3.616811 3.540494 4.034466 4.341603 41 H 4.925856 4.268569 2.756685 2.810041 2.347714 42 H 5.757953 5.454673 4.044180 4.243556 3.775811 43 H 6.098561 5.350031 4.208825 4.764167 3.398534 44 H 4.515505 3.775948 2.921843 3.767758 2.204353 45 H 5.455611 5.121212 4.180344 4.930915 3.712539 46 H 3.414390 4.697028 4.576133 4.759285 5.491443 36 37 38 39 40 36 H 0.000000 37 H 1.767118 0.000000 38 H 2.444807 3.054361 0.000000 39 H 2.834030 2.416692 1.761396 0.000000 40 O 4.508182 4.059545 2.850193 2.761916 0.000000 41 H 4.874059 4.597273 5.435546 5.806990 4.834870 42 H 6.241651 5.704035 6.315628 6.518304 4.886173 43 H 6.110816 5.148111 6.923474 6.669742 5.896345 44 H 4.628400 3.457450 5.436286 4.990595 4.644772 45 H 6.086278 4.894110 6.347800 5.862009 4.735022 46 H 5.399388 5.335808 3.297546 3.744776 1.536137 41 42 43 44 45 41 H 0.000000 42 H 1.747870 0.000000 43 H 2.500907 2.491635 0.000000 44 H 2.586759 3.085486 1.766827 0.000000 45 H 3.091539 2.494891 1.768493 1.765383 0.000000 46 H 5.697602 5.647732 7.089774 6.004635 5.974622 46 46 H 0.000000 Stoichiometry C15H27N2O2(1+) Framework group C1[X(C15H27N2O2)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.663094 2.477613 0.043234 2 6 0 -2.426101 2.127562 -0.791403 3 6 0 -1.521075 1.061246 -0.155179 4 6 0 -0.128385 0.934871 -0.850823 5 6 0 1.033227 0.938871 0.181190 6 6 0 1.568975 2.350343 0.470406 7 6 0 2.549081 2.429023 1.644844 8 1 0 2.852534 3.465111 1.821740 9 1 0 2.092476 2.054288 2.567814 10 1 0 3.461466 1.848124 1.465713 11 1 0 2.010803 2.779046 -0.438520 12 1 0 0.691617 2.971503 0.691334 13 1 0 0.651769 0.527982 1.115301 14 7 0 2.125489 0.020598 -0.233012 15 6 0 2.337103 -1.189073 0.247087 16 6 0 3.607271 -1.788355 -0.285043 17 6 0 3.910320 -0.907801 -1.511939 18 6 0 3.171444 0.411570 -1.214809 19 1 0 3.821042 1.165331 -0.759673 20 1 0 2.697818 0.851504 -2.095918 21 1 0 4.978440 -0.749352 -1.669344 22 1 0 3.503706 -1.371411 -2.415430 23 1 0 4.375146 -1.711544 0.496307 24 1 0 3.476142 -2.850426 -0.505026 25 8 0 1.617208 -1.853899 1.085412 26 1 0 -0.104865 0.010527 -1.438477 27 1 0 0.011548 1.757540 -1.561766 28 1 0 -1.354070 1.356938 0.887517 29 7 0 -2.185480 -0.258702 -0.069863 30 6 0 -1.723283 -1.221712 0.750123 31 6 0 -2.499431 -2.503759 0.526760 32 6 0 -3.683079 -2.064017 -0.351159 33 6 0 -3.181248 -0.774233 -1.031078 34 1 0 -2.698103 -0.975582 -1.997368 35 1 0 -3.979153 -0.049928 -1.197783 36 1 0 -3.988574 -2.818253 -1.079126 37 1 0 -4.549140 -1.832937 0.276463 38 1 0 -1.839253 -3.217667 0.015392 39 1 0 -2.780825 -2.956639 1.480936 40 8 0 -0.770652 -1.063711 1.545806 41 1 0 -2.709732 1.828100 -1.808797 42 1 0 -1.813672 3.029769 -0.909843 43 1 0 -4.252678 3.254636 -0.452755 44 1 0 -4.319502 1.616137 0.204916 45 1 0 -3.373631 2.857828 1.029603 46 1 0 0.675830 -1.525910 1.313902 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5330027 0.2570471 0.2060050 Standard basis: 6-31G(d) (6D, 7F) There are 339 symmetry adapted cartesian basis functions of A symmetry. There are 339 symmetry adapted basis functions of A symmetry. 339 basis functions, 640 primitive gaussians, 339 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1612.9518675349 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 339 RedAO= T EigKep= 2.36D-03 NBF= 339 NBsUse= 339 1.00D-06 EigRej= -1.00D+00 NBFU= 339 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134864/Gau-1891055.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999997 -0.001893 0.001014 0.000899 Ang= -0.27 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -847.647429529 A.U. after 11 cycles NFock= 11 Conv=0.70D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000062077 0.000017911 -0.000070716 2 6 -0.000172282 -0.000005589 0.000142099 3 6 0.000296044 0.000126837 0.000176168 4 6 -0.000001524 -0.000314722 0.000008157 5 6 -0.000130040 0.000357217 -0.000096166 6 6 -0.000192503 -0.000076373 0.000016925 7 6 0.000087313 -0.000054586 0.000059846 8 1 -0.000015672 0.000021263 -0.000018500 9 1 -0.000011578 0.000013714 -0.000017047 10 1 -0.000005801 -0.000034178 -0.000036800 11 1 0.000011894 0.000013541 -0.000010786 12 1 0.000057344 0.000003983 0.000049395 13 1 0.000120431 -0.000080377 0.000013006 14 7 -0.000013072 -0.000126518 0.000052869 15 6 0.000466960 0.000001417 -0.000467401 16 6 0.000030682 0.000056172 0.000017008 17 6 -0.000004584 0.000150157 0.000046820 18 6 -0.000036247 -0.000076174 0.000085080 19 1 -0.000023715 0.000035490 -0.000038363 20 1 0.000007429 0.000028314 0.000001825 21 1 0.000013365 -0.000022781 -0.000019245 22 1 -0.000004473 -0.000029746 0.000027281 23 1 -0.000021108 0.000001607 -0.000000772 24 1 0.000002839 -0.000019459 -0.000002157 25 8 0.002215672 0.002011679 0.001913200 26 1 0.000017289 0.000003336 0.000030571 27 1 0.000012083 -0.000027907 -0.000094622 28 1 -0.000034570 0.000010226 -0.000049256 29 7 -0.000056774 0.000171420 -0.000025174 30 6 -0.000306040 -0.000095024 0.000031890 31 6 -0.000039675 0.000237017 -0.000038695 32 6 0.000077557 -0.000123728 -0.000137779 33 6 0.000025015 -0.000102927 0.000103945 34 1 -0.000011163 -0.000027274 -0.000060227 35 1 0.000007582 -0.000060140 -0.000010906 36 1 -0.000005643 0.000030403 0.000072643 37 1 0.000006324 0.000086639 0.000003791 38 1 0.000085429 -0.000052733 -0.000048364 39 1 -0.000017152 -0.000080500 0.000009802 40 8 0.000781547 0.000462625 -0.000866459 41 1 0.000053601 0.000006726 -0.000006018 42 1 -0.000007035 -0.000025810 -0.000087022 43 1 0.000014442 0.000008613 0.000013751 44 1 0.000001934 -0.000004919 -0.000012528 45 1 0.000007849 0.000007462 0.000010256 46 1 -0.003227899 -0.002422306 -0.000671325 ------------------------------------------------------------------- Cartesian Forces: Max 0.003227899 RMS 0.000483786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003195544 RMS 0.000203087 Search for a local minimum. Step number 22 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 DE= -1.61D-05 DEPred=-2.96D-05 R= 5.45D-01 TightC=F SS= 1.41D+00 RLast= 1.64D-01 DXNew= 3.7484D+00 4.9106D-01 Trust test= 5.45D-01 RLast= 1.64D-01 DXMaxT set to 2.23D+00 ITU= 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 0 0 ITU= 1 0 Eigenvalues --- 0.00130 0.00250 0.00282 0.00303 0.00337 Eigenvalues --- 0.00425 0.00456 0.00522 0.00927 0.01004 Eigenvalues --- 0.01025 0.01159 0.01172 0.01547 0.01608 Eigenvalues --- 0.02054 0.03007 0.03158 0.03279 0.03492 Eigenvalues --- 0.03518 0.03560 0.03636 0.03731 0.03891 Eigenvalues --- 0.04436 0.04724 0.04744 0.04840 0.04870 Eigenvalues --- 0.04947 0.05053 0.05171 0.05225 0.05309 Eigenvalues --- 0.05312 0.05504 0.05525 0.05576 0.05668 Eigenvalues --- 0.05730 0.05847 0.06034 0.06184 0.06735 Eigenvalues --- 0.06856 0.06929 0.07042 0.07573 0.07893 Eigenvalues --- 0.08210 0.08355 0.08421 0.08478 0.08529 Eigenvalues --- 0.08616 0.08651 0.09062 0.09401 0.09744 Eigenvalues --- 0.10835 0.10941 0.11434 0.12491 0.12548 Eigenvalues --- 0.13508 0.15975 0.15989 0.15997 0.16025 Eigenvalues --- 0.16052 0.16100 0.17013 0.17701 0.18105 Eigenvalues --- 0.19353 0.20721 0.21726 0.22040 0.22366 Eigenvalues --- 0.22602 0.22991 0.23383 0.24349 0.25186 Eigenvalues --- 0.27342 0.27624 0.27793 0.27840 0.27945 Eigenvalues --- 0.28140 0.28345 0.28417 0.28980 0.29065 Eigenvalues --- 0.29779 0.30148 0.31873 0.31896 0.31908 Eigenvalues --- 0.31937 0.31973 0.31981 0.31997 0.32008 Eigenvalues --- 0.32025 0.32043 0.32057 0.32064 0.32076 Eigenvalues --- 0.32103 0.32114 0.32139 0.32164 0.32184 Eigenvalues --- 0.32221 0.32270 0.32273 0.32302 0.32340 Eigenvalues --- 0.32553 0.32812 0.35328 0.35815 0.36099 Eigenvalues --- 0.37054 0.37820 0.40867 0.45625 0.46818 Eigenvalues --- 0.76684 0.95716 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 RFO step: Lambda=-5.43670917D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.20041 -1.27123 0.33398 -0.29897 -0.00202 RFO-DIIS coefs: 0.00845 -0.00914 0.03851 Iteration 1 RMS(Cart)= 0.00789741 RMS(Int)= 0.00010545 Iteration 2 RMS(Cart)= 0.00004793 RMS(Int)= 0.00010237 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89647 0.00004 0.00045 -0.00016 0.00029 2.89676 R2 2.06783 -0.00002 -0.00011 0.00002 -0.00009 2.06774 R3 2.06936 0.00001 0.00008 -0.00010 -0.00001 2.06935 R4 2.07119 -0.00000 -0.00023 0.00018 -0.00005 2.07114 R5 2.90360 0.00016 -0.00120 0.00143 0.00023 2.90383 R6 2.07458 -0.00002 -0.00038 0.00037 -0.00002 2.07457 R7 2.07274 -0.00006 -0.00026 -0.00001 -0.00027 2.07248 R8 2.95153 -0.00000 -0.00084 0.00017 -0.00052 2.95101 R9 2.07228 -0.00002 0.00007 -0.00016 -0.00009 2.07219 R10 2.79716 0.00003 0.00073 0.00003 0.00084 2.79801 R11 2.93633 -0.00004 0.00030 0.00015 0.00063 2.93696 R12 2.07035 0.00000 0.00033 -0.00020 0.00012 2.07048 R13 2.07165 -0.00006 -0.00140 0.00094 -0.00046 2.07119 R14 2.90485 0.00013 -0.00066 0.00101 0.00035 2.90520 R15 2.05876 0.00009 -0.00023 0.00039 0.00016 2.05892 R16 2.80790 0.00017 -0.00213 0.00131 -0.00068 2.80722 R17 2.89449 0.00007 0.00098 -0.00074 0.00023 2.89473 R18 2.07452 -0.00001 0.00008 -0.00004 0.00004 2.07457 R19 2.07389 -0.00007 -0.00083 0.00054 -0.00029 2.07360 R20 2.06738 -0.00002 -0.00018 0.00009 -0.00009 2.06728 R21 2.07077 0.00000 0.00015 -0.00009 0.00005 2.07083 R22 2.07180 -0.00004 -0.00015 0.00001 -0.00013 2.07166 R23 2.49170 0.00016 0.00106 0.00023 0.00131 2.49301 R24 2.80979 0.00009 -0.00161 0.00074 -0.00086 2.80894 R25 2.83813 0.00005 -0.00081 0.00104 0.00021 2.83834 R26 2.43696 -0.00052 -0.00204 -0.00017 -0.00228 2.43468 R27 2.91072 0.00005 0.00012 0.00013 0.00023 2.91095 R28 2.07529 -0.00002 -0.00035 0.00027 -0.00008 2.07521 R29 2.06455 -0.00001 -0.00013 0.00001 -0.00012 2.06442 R30 2.91224 0.00009 0.00054 0.00000 0.00060 2.91284 R31 2.06211 -0.00001 -0.00030 0.00019 -0.00011 2.06200 R32 2.06713 -0.00003 -0.00036 0.00022 -0.00014 2.06698 R33 2.06774 -0.00005 -0.00057 0.00048 -0.00009 2.06765 R34 2.06510 0.00000 -0.00031 0.00036 0.00005 2.06515 R35 1.93268 0.00320 0.00457 0.01007 0.01447 1.94715 R36 2.54475 -0.00018 -0.00089 -0.00057 -0.00158 2.54317 R37 2.79095 -0.00012 -0.00125 0.00074 -0.00049 2.79046 R38 2.86338 0.00008 0.00018 -0.00023 -0.00007 2.86331 R39 2.36449 0.00003 -0.00056 0.00164 0.00089 2.36538 R40 2.90621 -0.00002 0.00006 -0.00001 0.00007 2.90628 R41 2.07612 -0.00003 0.00066 -0.00068 -0.00002 2.07610 R42 2.06555 0.00001 -0.00088 0.00074 -0.00014 2.06540 R43 2.91390 0.00010 0.00143 -0.00050 0.00092 2.91482 R44 2.06330 0.00001 -0.00050 0.00045 -0.00005 2.06324 R45 2.06782 -0.00005 -0.00032 0.00002 -0.00030 2.06752 R46 2.07671 -0.00006 0.00000 -0.00033 -0.00033 2.07638 R47 2.06063 0.00002 -0.00039 0.00035 -0.00004 2.06059 R48 2.90288 0.00008 -0.00726 -0.00801 -0.01546 2.88742 A1 1.92857 -0.00002 0.00072 -0.00082 -0.00010 1.92847 A2 1.96546 0.00002 -0.00044 0.00072 0.00027 1.96573 A3 1.93493 -0.00002 -0.00012 -0.00002 -0.00015 1.93478 A4 1.87820 0.00000 -0.00022 0.00021 -0.00001 1.87818 A5 1.87956 0.00002 0.00000 0.00004 0.00004 1.87961 A6 1.87375 0.00000 0.00006 -0.00012 -0.00006 1.87369 A7 1.99147 0.00008 -0.00016 0.00059 0.00043 1.99190 A8 1.93739 -0.00002 -0.00122 0.00116 -0.00006 1.93733 A9 1.89817 -0.00005 0.00067 -0.00111 -0.00044 1.89774 A10 1.92475 -0.00007 0.00021 -0.00051 -0.00030 1.92444 A11 1.86154 0.00002 0.00098 -0.00083 0.00015 1.86170 A12 1.84269 0.00003 -0.00038 0.00060 0.00021 1.84290 A13 1.97897 -0.00014 -0.00165 0.00091 -0.00076 1.97821 A14 1.87160 0.00007 0.00073 -0.00029 0.00042 1.87202 A15 1.95879 -0.00010 0.00033 -0.00109 -0.00082 1.95797 A16 1.88548 0.00003 0.00094 -0.00011 0.00089 1.88637 A17 1.93238 0.00020 0.00190 -0.00152 0.00035 1.93273 A18 1.82762 -0.00005 -0.00233 0.00230 0.00007 1.82769 A19 1.95042 0.00045 0.00122 0.00058 0.00249 1.95291 A20 1.90319 -0.00009 0.00033 -0.00023 -0.00013 1.90306 A21 1.91978 -0.00021 -0.00177 0.00020 -0.00174 1.91804 A22 1.92024 -0.00017 -0.00189 0.00159 -0.00038 1.91985 A23 1.91067 -0.00009 0.00010 -0.00038 -0.00060 1.91007 A24 1.85724 0.00008 0.00200 -0.00187 0.00024 1.85748 A25 1.96912 -0.00009 -0.00022 -0.00032 -0.00066 1.96846 A26 1.88257 0.00007 -0.00038 0.00094 0.00071 1.88328 A27 1.94207 0.00005 0.00158 -0.00042 0.00110 1.94317 A28 1.88286 -0.00002 0.00005 -0.00091 -0.00089 1.88197 A29 1.94304 0.00002 -0.00018 -0.00008 -0.00016 1.94289 A30 1.83726 -0.00003 -0.00098 0.00089 -0.00010 1.83716 A31 1.99813 -0.00001 0.00030 -0.00036 -0.00006 1.99807 A32 1.92098 -0.00002 -0.00092 0.00040 -0.00052 1.92046 A33 1.85351 0.00003 0.00083 -0.00041 0.00043 1.85394 A34 1.93612 0.00004 0.00004 -0.00001 0.00002 1.93614 A35 1.90511 -0.00005 -0.00075 0.00054 -0.00021 1.90490 A36 1.84149 0.00001 0.00056 -0.00016 0.00041 1.84190 A37 1.92849 -0.00003 0.00052 -0.00073 -0.00021 1.92828 A38 1.94081 -0.00004 -0.00044 0.00020 -0.00024 1.94057 A39 1.96061 0.00005 0.00060 -0.00039 0.00021 1.96081 A40 1.87890 0.00003 -0.00043 0.00044 0.00001 1.87891 A41 1.87275 0.00001 -0.00003 0.00018 0.00015 1.87290 A42 1.87883 -0.00000 -0.00028 0.00037 0.00009 1.87893 A43 2.19376 0.00003 -0.00214 0.00089 -0.00127 2.19249 A44 2.13966 0.00002 0.00194 -0.00128 0.00069 2.14035 A45 1.94847 -0.00005 0.00023 0.00035 0.00053 1.94901 A46 1.95281 0.00001 -0.00008 -0.00061 -0.00064 1.95218 A47 2.23963 -0.00009 -0.00043 -0.00049 -0.00110 2.23853 A48 2.09062 0.00008 0.00050 0.00110 0.00173 2.09236 A49 1.79312 0.00002 0.00009 0.00030 0.00039 1.79351 A50 1.88740 -0.00001 0.00013 -0.00026 -0.00013 1.88728 A51 1.93664 -0.00001 0.00127 -0.00120 0.00008 1.93672 A52 1.97052 -0.00002 -0.00045 0.00015 -0.00037 1.97016 A53 2.00312 0.00001 -0.00065 0.00071 0.00013 2.00325 A54 1.87044 0.00000 -0.00028 0.00018 -0.00010 1.87034 A55 1.81473 -0.00000 0.00004 0.00003 0.00008 1.81482 A56 1.97196 -0.00001 -0.00135 0.00093 -0.00043 1.97153 A57 1.92035 0.00002 0.00073 -0.00029 0.00044 1.92079 A58 1.95282 0.00000 0.00076 -0.00076 -0.00000 1.95282 A59 1.92184 -0.00001 -0.00027 0.00016 -0.00010 1.92173 A60 1.88205 0.00000 0.00010 -0.00007 0.00003 1.88208 A61 1.81261 0.00002 0.00022 -0.00012 0.00011 1.81272 A62 1.90086 -0.00002 0.00054 -0.00025 0.00030 1.90116 A63 1.91067 0.00001 0.00073 -0.00019 0.00053 1.91120 A64 1.96635 0.00002 0.00030 -0.00027 0.00007 1.96642 A65 1.97904 -0.00004 -0.00173 0.00106 -0.00072 1.97832 A66 1.89163 0.00001 0.00007 -0.00028 -0.00021 1.89142 A67 2.08718 0.00003 0.00429 -0.00242 0.00136 2.08853 A68 2.11618 -0.00012 0.00055 0.00039 0.00107 2.11725 A69 2.18510 0.00013 -0.00146 0.00102 -0.00068 2.18442 A70 1.95853 0.00000 0.00285 -0.00178 0.00106 1.95959 A71 1.91718 0.00008 -0.00068 0.00154 0.00093 1.91811 A72 2.16306 -0.00015 0.00157 -0.00147 0.00000 2.16306 A73 2.20256 0.00008 -0.00092 -0.00007 -0.00096 2.20160 A74 1.80951 -0.00008 0.00083 -0.00028 0.00059 1.81011 A75 1.88664 0.00001 -0.00295 0.00280 -0.00015 1.88649 A76 1.93238 0.00000 0.00239 -0.00306 -0.00068 1.93169 A77 1.96339 0.00009 -0.00007 0.00086 0.00082 1.96422 A78 2.00277 0.00000 -0.00014 -0.00003 -0.00023 2.00254 A79 1.86689 -0.00003 -0.00018 -0.00018 -0.00036 1.86653 A80 1.81358 -0.00002 0.00097 0.00000 0.00105 1.81463 A81 1.98060 0.00001 -0.00182 0.00085 -0.00101 1.97959 A82 1.91996 0.00001 0.00069 -0.00006 0.00061 1.92058 A83 1.95507 -0.00000 -0.00065 -0.00021 -0.00089 1.95417 A84 1.91118 0.00001 0.00143 -0.00084 0.00057 1.91176 A85 1.88267 -0.00000 -0.00045 0.00019 -0.00024 1.88243 A86 1.79714 0.00002 0.00048 0.00084 0.00144 1.79859 A87 1.91750 0.00001 0.00156 -0.00147 0.00006 1.91756 A88 1.94013 -0.00003 -0.00149 0.00065 -0.00090 1.93922 A89 1.95794 -0.00003 0.00121 -0.00086 0.00027 1.95820 A90 1.96586 0.00002 -0.00111 0.00050 -0.00061 1.96526 A91 1.88491 0.00001 -0.00055 0.00031 -0.00022 1.88469 A92 2.19312 -0.00008 -0.00467 -0.00115 -0.00559 2.18753 A93 3.06354 -0.00033 -0.00004 -0.00010 0.00034 3.06388 D1 3.12101 0.00003 0.00395 -0.00256 0.00139 3.12240 D2 -0.97448 -0.00002 0.00310 -0.00183 0.00126 -0.97321 D3 1.04546 -0.00002 0.00234 -0.00111 0.00123 1.04669 D4 -1.06123 0.00003 0.00388 -0.00239 0.00149 -1.05974 D5 1.12646 -0.00001 0.00302 -0.00166 0.00137 1.12783 D6 -3.13679 -0.00002 0.00227 -0.00093 0.00133 -3.13545 D7 1.03849 0.00003 0.00356 -0.00207 0.00150 1.03999 D8 -3.05700 -0.00001 0.00271 -0.00134 0.00137 -3.05563 D9 -1.03706 -0.00001 0.00195 -0.00062 0.00134 -1.03572 D10 -2.92658 -0.00001 -0.00352 0.00349 -0.00008 -2.92666 D11 -0.84687 -0.00001 -0.00284 0.00370 0.00086 -0.84601 D12 1.15087 -0.00008 -0.00503 0.00573 0.00075 1.15163 D13 1.16224 0.00001 -0.00192 0.00189 -0.00008 1.16216 D14 -3.04123 0.00001 -0.00125 0.00210 0.00085 -3.04038 D15 -1.04349 -0.00006 -0.00343 0.00413 0.00075 -1.04274 D16 -0.83036 -0.00000 -0.00210 0.00188 -0.00027 -0.83063 D17 1.24935 -0.00000 -0.00142 0.00210 0.00067 1.25002 D18 -3.03610 -0.00008 -0.00361 0.00412 0.00057 -3.03553 D19 2.29759 0.00005 0.00274 0.00318 0.00583 2.30342 D20 -1.85892 0.00007 0.00144 0.00541 0.00689 -1.85203 D21 0.17158 -0.00000 0.00305 0.00313 0.00612 0.17770 D22 0.22586 0.00003 0.00220 0.00305 0.00517 0.23103 D23 2.35253 0.00005 0.00090 0.00528 0.00623 2.35876 D24 -1.90015 -0.00002 0.00251 0.00301 0.00546 -1.89469 D25 -1.76597 -0.00003 0.00344 0.00117 0.00440 -1.76157 D26 0.36071 -0.00001 0.00213 0.00340 0.00546 0.36616 D27 2.39121 -0.00009 0.00375 0.00113 0.00469 2.39590 D28 -2.83438 -0.00004 0.00619 0.00052 0.00669 -2.82769 D29 0.55613 -0.00007 -0.00391 0.00270 -0.00116 0.55498 D30 1.21811 0.00006 0.00660 0.00140 0.00808 1.22619 D31 -1.67456 0.00004 -0.00351 0.00358 0.00023 -1.67433 D32 -0.80991 -0.00004 0.00586 0.00099 0.00682 -0.80309 D33 2.58060 -0.00007 -0.00424 0.00317 -0.00102 2.57958 D34 -1.58124 0.00004 -0.00594 -0.00175 -0.00773 -1.58897 D35 0.49659 0.00001 -0.00627 -0.00245 -0.00876 0.48783 D36 2.50344 0.00004 -0.00679 -0.00106 -0.00788 2.49556 D37 2.58511 -0.00003 -0.00593 -0.00294 -0.00896 2.57615 D38 -1.62024 -0.00006 -0.00626 -0.00364 -0.01000 -1.63024 D39 0.38660 -0.00003 -0.00678 -0.00225 -0.00911 0.37749 D40 0.55000 0.00003 -0.00732 -0.00137 -0.00868 0.54132 D41 2.62784 -0.00000 -0.00765 -0.00207 -0.00972 2.61812 D42 -1.64851 0.00003 -0.00817 -0.00068 -0.00883 -1.65734 D43 2.97344 -0.00004 -0.00183 0.00100 -0.00076 2.97268 D44 -1.11500 -0.00001 -0.00231 0.00103 -0.00121 -1.11621 D45 0.87009 0.00000 -0.00165 0.00083 -0.00076 0.86933 D46 0.89578 -0.00006 -0.00126 0.00063 -0.00066 0.89512 D47 3.09052 -0.00003 -0.00174 0.00066 -0.00111 3.08941 D48 -1.20758 -0.00002 -0.00108 0.00045 -0.00066 -1.20824 D49 -1.11176 -0.00002 -0.00002 0.00013 0.00006 -1.11170 D50 1.08298 0.00000 -0.00050 0.00015 -0.00039 1.08260 D51 3.06807 0.00002 0.00016 -0.00005 0.00006 3.06814 D52 -1.76731 -0.00006 -0.00115 -0.00206 -0.00344 -1.77076 D53 1.43354 -0.00007 -0.00103 -0.00113 -0.00243 1.43110 D54 2.30301 0.00001 -0.00195 -0.00125 -0.00330 2.29971 D55 -0.77933 -0.00001 -0.00183 -0.00032 -0.00228 -0.78161 D56 0.26743 0.00003 -0.00136 -0.00065 -0.00211 0.26532 D57 -2.81490 0.00002 -0.00124 0.00028 -0.00110 -2.81600 D58 -3.09633 0.00001 0.00456 -0.00370 0.00086 -3.09547 D59 -1.01089 -0.00001 0.00409 -0.00350 0.00059 -1.01031 D60 1.09617 -0.00001 0.00384 -0.00317 0.00067 1.09684 D61 1.00004 0.00001 0.00554 -0.00394 0.00160 1.00164 D62 3.08548 -0.00001 0.00507 -0.00375 0.00132 3.08680 D63 -1.09065 -0.00001 0.00482 -0.00341 0.00141 -1.08924 D64 -1.02183 0.00001 0.00528 -0.00407 0.00122 -1.02061 D65 1.06361 -0.00000 0.00481 -0.00387 0.00094 1.06455 D66 -3.11252 -0.00001 0.00456 -0.00353 0.00103 -3.11149 D67 -3.03773 -0.00003 0.00083 0.00039 0.00108 -3.03665 D68 0.08721 -0.00003 0.00037 0.00035 0.00049 0.08770 D69 0.05016 -0.00001 0.00077 -0.00051 0.00018 0.05034 D70 -3.10808 -0.00001 0.00031 -0.00054 -0.00042 -3.10850 D71 -2.97212 0.00002 -0.00146 -0.00034 -0.00172 -2.97384 D72 1.21203 -0.00000 -0.00219 0.00016 -0.00200 1.21003 D73 -0.85340 -0.00000 -0.00300 0.00074 -0.00223 -0.85564 D74 0.22124 0.00001 -0.00129 0.00045 -0.00078 0.22047 D75 -1.87779 -0.00002 -0.00202 0.00094 -0.00106 -1.87885 D76 2.33996 -0.00002 -0.00283 0.00153 -0.00129 2.33867 D77 -0.29821 0.00001 0.00009 0.00031 0.00046 -0.29776 D78 1.78918 -0.00000 -0.00032 0.00051 0.00018 1.78935 D79 -2.44731 -0.00001 0.00014 -0.00010 0.00003 -2.44728 D80 2.85843 0.00001 0.00051 0.00036 0.00102 2.85945 D81 -1.33736 -0.00000 0.00010 0.00056 0.00074 -1.33662 D82 0.70934 -0.00001 0.00056 -0.00005 0.00059 0.70993 D83 0.21360 -0.00001 0.00263 0.00073 0.00310 0.21670 D84 -2.94579 -0.00001 0.00214 0.00067 0.00245 -2.94335 D85 0.40840 -0.00001 -0.00090 0.00008 -0.00083 0.40757 D86 2.52942 -0.00001 -0.00069 -0.00031 -0.00102 2.52840 D87 -1.64931 -0.00001 -0.00096 0.00001 -0.00097 -1.65027 D88 -1.62025 0.00000 -0.00090 0.00015 -0.00074 -1.62099 D89 0.50077 -0.00000 -0.00069 -0.00025 -0.00093 0.49984 D90 2.60523 0.00000 -0.00096 0.00008 -0.00087 2.60436 D91 2.51235 0.00000 0.00038 -0.00080 -0.00041 2.51194 D92 -1.64982 -0.00000 0.00059 -0.00119 -0.00060 -1.65042 D93 0.45463 0.00000 0.00032 -0.00087 -0.00054 0.45409 D94 -0.38689 -0.00000 0.00128 -0.00023 0.00101 -0.38588 D95 1.66724 -0.00000 0.00220 -0.00073 0.00146 1.66871 D96 -2.45924 -0.00001 0.00116 -0.00048 0.00067 -2.45856 D97 -2.52061 0.00001 0.00246 -0.00096 0.00148 -2.51913 D98 -0.46648 0.00001 0.00339 -0.00146 0.00194 -0.46454 D99 1.69023 0.00001 0.00235 -0.00121 0.00115 1.69137 D100 1.66979 0.00001 0.00202 -0.00048 0.00152 1.67131 D101 -2.55926 0.00001 0.00294 -0.00098 0.00197 -2.55729 D102 -0.40256 0.00001 0.00190 -0.00073 0.00118 -0.40137 D103 1.21607 0.00010 0.05391 0.01277 0.06695 1.28302 D104 -3.03768 0.00000 -0.00085 -0.00149 -0.00225 -3.03993 D105 0.07584 -0.00002 -0.00182 -0.00161 -0.00334 0.07250 D106 -0.11530 0.00005 0.00743 -0.00308 0.00443 -0.11087 D107 2.99822 0.00002 0.00646 -0.00320 0.00334 3.00156 D108 -2.99720 -0.00003 -0.00129 -0.00008 -0.00146 -2.99865 D109 1.19720 -0.00001 -0.00368 0.00116 -0.00259 1.19461 D110 -0.88814 -0.00001 -0.00307 0.00132 -0.00178 -0.88991 D111 0.37391 -0.00004 -0.01037 0.00170 -0.00872 0.36520 D112 -1.71488 -0.00002 -0.01276 0.00294 -0.00984 -1.72472 D113 2.48297 -0.00002 -0.01215 0.00310 -0.00904 2.47394 D114 -0.19545 -0.00004 -0.00148 0.00329 0.00174 -0.19371 D115 1.89176 0.00002 -0.00251 0.00544 0.00292 1.89468 D116 -2.35186 -0.00000 -0.00312 0.00516 0.00202 -2.34984 D117 2.97500 -0.00002 -0.00051 0.00344 0.00284 2.97784 D118 -1.22097 0.00005 -0.00153 0.00559 0.00402 -1.21695 D119 0.81859 0.00002 -0.00215 0.00531 0.00312 0.82171 D120 -1.75131 0.00022 0.00845 -0.00230 0.00648 -1.74482 D121 1.35757 0.00019 0.00733 -0.00241 0.00525 1.36282 D122 0.40654 -0.00001 -0.00480 -0.00221 -0.00699 0.39955 D123 2.53436 -0.00002 -0.00598 -0.00199 -0.00795 2.52640 D124 -1.63798 -0.00001 -0.00731 -0.00121 -0.00851 -1.64648 D125 -1.62742 -0.00002 -0.00177 -0.00578 -0.00755 -1.63498 D126 0.50039 -0.00003 -0.00295 -0.00556 -0.00852 0.49188 D127 2.61125 -0.00002 -0.00428 -0.00477 -0.00907 2.60218 D128 2.51612 -0.00005 -0.00136 -0.00619 -0.00756 2.50856 D129 -1.63925 -0.00007 -0.00254 -0.00598 -0.00852 -1.64777 D130 0.47161 -0.00005 -0.00387 -0.00519 -0.00908 0.46253 D131 -0.46709 0.00000 0.00909 0.00019 0.00927 -0.45782 D132 1.59352 0.00001 0.01179 -0.00147 0.01031 1.60383 D133 -2.55847 0.00002 0.01115 -0.00135 0.00977 -2.54869 D134 -2.61178 0.00001 0.01105 -0.00072 0.01032 -2.60146 D135 -0.55117 0.00002 0.01375 -0.00238 0.01136 -0.53981 D136 1.58003 0.00002 0.01310 -0.00226 0.01082 1.59085 D137 1.58353 0.00001 0.01107 -0.00027 0.01080 1.59433 D138 -2.63905 0.00002 0.01377 -0.00193 0.01185 -2.62720 D139 -0.50785 0.00002 0.01312 -0.00181 0.01130 -0.49654 D140 0.11735 -0.00012 -0.06361 -0.01174 -0.07503 0.04232 Item Value Threshold Converged? Maximum Force 0.003196 0.000450 NO RMS Force 0.000203 0.000300 YES Maximum Displacement 0.041852 0.001800 NO RMS Displacement 0.007882 0.001200 NO Predicted change in Energy=-2.076734D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.364416 -0.673035 0.712972 2 6 0 -0.033672 0.181355 1.941955 3 6 0 1.468862 0.426588 2.150560 4 6 0 1.809109 1.027846 3.551040 5 6 0 2.977937 0.268968 4.239078 6 6 0 2.494797 -0.888793 5.127707 7 6 0 3.610725 -1.805812 5.637868 8 1 0 3.191588 -2.630317 6.222042 9 1 0 4.176422 -2.241439 4.806563 10 1 0 4.322068 -1.277367 6.283283 11 1 0 1.896003 -0.498689 5.961048 12 1 0 1.798728 -1.475568 4.515126 13 1 0 3.610177 -0.151606 3.457750 14 7 0 3.856089 1.199245 4.994186 15 6 0 5.025978 1.652699 4.586575 16 6 0 5.715222 2.457686 5.650952 17 6 0 4.569107 2.782588 6.627540 18 6 0 3.530203 1.674745 6.364279 19 1 0 3.621404 0.836752 7.061866 20 1 0 2.498313 2.033647 6.390117 21 1 0 4.890291 2.799592 7.670223 22 1 0 4.142320 3.761865 6.392452 23 1 0 6.495742 1.830606 6.102070 24 1 0 6.211595 3.330666 5.220887 25 8 0 5.600727 1.467773 3.448424 26 1 0 2.067620 2.085938 3.432471 27 1 0 0.923497 0.995561 4.195958 28 1 0 1.971807 -0.544117 2.065626 29 7 0 2.056210 1.250458 1.069561 30 6 0 3.385202 1.285600 0.860542 31 6 0 3.712648 2.311237 -0.205609 32 6 0 2.339779 2.674247 -0.796125 33 6 0 1.344053 2.306970 0.323164 34 1 0 1.134242 3.156728 0.987390 35 1 0 0.393352 1.940559 -0.065326 36 1 0 2.256725 3.722845 -1.088733 37 1 0 2.138282 2.062251 -1.680362 38 1 0 4.200766 3.166190 0.282010 39 1 0 4.427249 1.904658 -0.925755 40 8 0 4.210524 0.587666 1.491803 41 1 0 -0.574526 1.136297 1.914360 42 1 0 -0.395333 -0.336423 2.838545 43 1 0 -1.444845 -0.826186 0.632403 44 1 0 -0.023948 -0.215836 -0.222008 45 1 0 0.107393 -1.659639 0.785224 46 1 0 5.063007 1.071114 2.664068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532897 0.000000 3 C 2.576187 1.536641 0.000000 4 C 3.958767 2.588734 1.561609 0.000000 5 C 4.948951 3.788699 2.581485 1.554173 0.000000 6 C 5.264174 4.205637 3.412650 2.574792 1.537367 7 C 6.429582 5.557898 4.661814 3.953516 2.581035 8 H 6.842950 6.052020 5.374888 4.735785 3.519040 9 H 6.311624 5.639221 4.637199 4.227143 2.839111 10 H 7.304568 6.320401 5.303173 4.369682 2.894238 11 H 5.716834 4.509902 3.944415 2.854120 2.173720 12 H 4.447428 3.567112 3.052569 2.682657 2.123709 13 H 4.858301 3.960573 2.574546 2.154915 1.089534 14 N 6.296577 5.048015 3.792369 2.510414 1.485515 15 C 7.033504 5.895670 4.482253 3.436717 2.495984 16 C 8.434872 7.210279 5.865977 4.659592 3.778439 17 C 8.441747 7.064467 5.933431 4.490163 3.815083 18 C 7.253785 5.872680 4.854118 3.360798 2.607237 19 H 7.646873 6.324762 5.377974 3.955607 2.950349 20 H 6.910233 5.443168 4.649329 3.089822 2.823314 21 H 9.384798 7.994600 6.914045 5.440629 4.672677 22 H 8.499148 7.075725 6.022052 4.581742 4.265342 23 H 9.075922 7.915797 6.546390 5.395990 4.276027 24 H 8.921595 7.724825 6.352488 5.241494 4.560098 25 O 6.902803 5.972502 4.454304 3.818434 2.990199 26 H 4.574102 3.203826 2.180653 1.095649 2.186475 27 H 4.071133 2.580626 2.191987 1.096025 2.179569 28 H 2.702634 2.136247 1.096556 2.168869 2.529288 29 N 3.112301 2.504329 1.480641 2.503668 3.443652 30 C 4.232926 3.752001 2.464631 3.128784 3.551607 31 C 5.135379 4.814908 3.760054 4.402609 4.946302 32 C 4.560082 4.398280 3.807022 4.678685 5.616572 33 C 3.457058 3.006136 2.625031 3.503087 4.707166 34 H 4.121695 3.335876 2.986402 3.399983 4.723542 35 H 2.830342 2.703022 2.891190 3.989426 5.291710 36 H 5.425890 5.193568 4.688182 5.384318 6.390226 37 H 4.412861 4.623456 4.218943 5.342838 6.241847 38 H 5.980490 5.440140 4.296533 4.580294 5.054463 39 H 5.682428 5.576142 4.516686 5.259767 5.608162 40 O 4.808952 4.287298 2.824290 3.193902 3.027930 41 H 2.182008 1.097815 2.175985 2.893475 4.333194 42 H 2.152284 1.096707 2.128552 2.688576 3.702289 43 H 1.094199 2.172895 3.516238 4.748061 5.811064 44 H 1.095051 2.200134 2.875807 4.375241 5.398855 45 H 1.095998 2.178804 2.840789 4.215228 4.887602 46 H 6.025426 5.223913 3.687409 3.372899 2.733425 6 7 8 9 10 6 C 0.000000 7 C 1.531823 0.000000 8 H 2.171633 1.093958 0.000000 9 H 2.181891 1.095834 1.767684 0.000000 10 H 2.196648 1.096277 1.764145 1.769562 0.000000 11 H 1.097813 2.180203 2.508085 3.093594 2.568261 12 H 1.097302 2.157069 2.487382 2.514941 3.087541 13 H 2.139223 2.736660 3.736380 2.550948 3.123741 14 N 2.496167 3.083001 4.076118 3.460654 2.830638 15 C 3.627518 3.881939 4.938012 3.991798 3.458264 16 C 4.673741 4.754628 5.708121 5.016241 4.036253 17 C 4.475634 4.790757 5.600136 5.358265 4.082006 18 C 3.028681 3.556464 4.320700 4.263869 3.057544 19 H 2.826256 3.001838 3.593134 3.856125 2.359368 20 H 3.183449 4.067528 4.718203 4.857989 3.781574 21 H 5.080057 5.193987 5.870838 5.841418 4.343740 22 H 5.093382 5.643671 6.464744 6.209338 5.043618 23 H 4.934783 4.665012 5.552627 4.862009 3.796998 24 H 5.623799 5.772504 6.756928 5.946592 5.092442 25 O 4.245020 4.412496 5.503748 4.198981 4.148154 26 H 3.450411 4.731878 5.593574 5.006134 4.951917 27 H 2.624487 4.141013 4.732467 4.629529 4.590578 28 H 3.125485 4.127813 4.807899 3.905633 4.883647 29 N 4.608394 5.711981 6.549622 5.536590 6.221487 30 C 4.871294 5.694781 6.642107 5.351367 6.070638 31 C 6.337792 7.148895 8.124356 6.787033 7.440106 32 C 6.914555 7.942449 8.838476 7.676415 8.346421 33 C 5.883940 7.092168 7.911192 6.986502 7.565650 34 H 5.946392 7.237867 8.069953 7.278816 7.607228 35 H 6.276057 7.544084 8.261600 7.452251 8.129864 36 H 7.743902 8.811726 9.730574 8.603049 9.144090 37 H 7.428699 8.407526 9.250818 8.047109 8.907391 38 H 6.544769 7.331723 8.360736 7.050860 7.468279 39 H 6.941336 7.583893 8.554757 7.079019 7.880772 40 O 4.282925 4.824764 5.811094 4.358054 5.142866 41 H 4.883373 6.327467 6.850337 6.507339 6.992131 42 H 3.728032 5.103314 5.438382 5.329459 5.916541 43 H 5.977662 7.181443 7.483012 7.143193 8.086611 44 H 5.951167 7.076511 7.595734 6.858040 7.895157 45 H 5.015083 5.986890 6.325620 5.750362 6.938174 46 H 4.062815 4.385124 5.464612 4.043431 4.377565 11 12 13 14 15 11 H 0.000000 12 H 1.747697 0.000000 13 H 3.053745 2.480376 0.000000 14 N 2.767624 3.408351 2.060559 0.000000 15 C 4.039108 4.495142 2.556219 1.319245 0.000000 16 C 4.839705 5.665643 4.006215 2.339100 1.501986 17 C 4.284446 5.501744 4.424546 2.383949 2.377166 18 C 2.749004 4.042505 3.433638 1.486425 2.323373 19 H 2.443811 3.892924 3.737195 2.112292 2.960686 20 H 2.638106 4.039752 3.822349 2.118587 3.128415 21 H 4.771342 6.147308 5.300301 3.285097 3.292820 22 H 4.835739 6.037175 4.920458 2.933275 2.913868 23 H 5.157820 5.959121 4.387263 2.931517 2.118628 24 H 5.816884 6.562879 4.690656 3.184770 2.150260 25 O 4.889297 4.925069 2.566079 2.346326 1.288379 26 H 3.619870 3.732126 2.717853 2.534522 3.204924 27 H 2.508803 2.640904 3.013170 3.046105 4.173100 28 H 3.896425 2.626329 2.185482 3.894392 4.528702 29 N 5.197290 4.401071 3.175538 4.317970 4.620682 30 C 5.605049 4.847363 2.976856 4.161274 4.087815 31 C 7.015949 6.347307 4.415461 5.319301 5.012338 32 C 7.478225 6.761884 5.262586 6.164619 6.101859 33 C 6.321559 5.664527 4.583181 5.418101 5.671094 34 H 6.219296 5.860429 4.814355 5.224424 5.510158 35 H 6.672712 5.884347 5.209337 6.175658 6.571474 36 H 8.225016 7.657446 6.124844 6.777051 6.645554 37 H 8.062771 7.142515 5.785139 6.945879 6.912382 38 H 7.141061 6.725694 4.630539 5.117839 4.636907 39 H 7.720838 6.923744 4.910290 5.989117 5.550472 40 O 5.148915 4.383397 2.184465 3.573001 3.372962 41 H 5.015215 4.383851 4.642466 5.396262 6.226801 42 H 3.876413 2.987051 4.057300 5.007959 6.033475 43 H 6.297855 5.100783 5.830171 7.157333 7.978213 44 H 6.480463 5.229675 5.172196 6.653256 7.219117 45 H 5.597864 4.099592 4.656829 6.319913 7.043744 46 H 4.833661 4.535143 2.058080 2.627264 2.008892 16 17 18 19 20 16 C 0.000000 17 C 1.540410 0.000000 18 C 2.428197 1.541410 0.000000 19 H 3.000363 2.207500 1.094155 0.000000 20 H 3.327864 2.214830 1.092829 1.773453 0.000000 21 H 2.207910 1.091163 2.195589 2.415143 2.819025 22 H 2.173644 1.093800 2.175213 3.045612 2.385268 23 H 1.098156 2.212308 2.981186 3.189165 4.012934 24 H 1.092445 2.230880 3.352505 4.039542 4.103392 25 O 2.417471 3.591622 3.582195 4.168077 4.312626 26 H 4.285424 4.117187 3.302080 4.140920 2.989299 27 H 5.216843 4.732497 3.458009 3.939207 2.893442 28 H 5.989870 6.214820 5.082358 5.439704 5.061946 29 N 5.986227 6.289133 5.512414 6.207149 5.396032 30 C 5.454431 6.074609 5.519383 6.222032 5.649987 31 C 6.191209 6.902725 6.603169 7.416105 6.712322 32 C 7.280475 7.751931 7.327176 8.171106 7.216480 33 C 6.893124 7.097347 6.455543 7.263468 6.181824 34 H 6.574409 6.614346 6.070243 6.961862 5.684318 35 H 7.827232 7.933499 7.158933 7.901619 6.790602 36 H 7.680182 8.109998 7.833509 8.753522 7.671047 37 H 8.166948 8.686140 8.173363 8.951427 8.078557 38 H 5.623264 6.367776 6.298259 7.192245 6.441271 39 H 6.724418 7.605468 7.348616 8.098882 7.566995 40 O 4.802043 5.596611 5.038413 5.606666 5.386651 41 H 7.434321 7.168076 6.077871 6.647735 5.502725 42 H 7.283925 6.980715 5.646718 5.945330 5.157915 43 H 9.340033 9.226729 7.991255 8.352858 7.541778 44 H 8.635824 8.775136 7.719162 8.212877 7.425778 45 H 8.489725 8.589117 7.345720 7.614228 7.125425 46 H 3.357000 4.345364 4.050361 4.633980 4.624670 21 22 23 24 25 21 H 0.000000 22 H 1.765822 0.000000 23 H 2.444486 3.058215 0.000000 24 H 2.833219 2.416691 1.762783 0.000000 25 O 4.483531 4.007132 2.823922 2.642945 0.000000 26 H 5.141529 3.984295 5.176893 4.681914 3.586813 27 H 5.573195 4.778896 5.948149 5.870876 4.760071 28 H 7.149087 6.478737 6.511388 6.553276 4.373659 29 N 7.348508 6.244373 6.735886 6.231212 4.274320 30 C 7.136472 6.107958 6.119323 5.584211 3.411580 31 C 7.978350 6.769295 6.911110 6.060597 4.198599 32 C 8.843069 7.490508 8.097460 7.185143 5.486854 33 C 8.172990 6.839830 7.756454 6.980588 5.347034 34 H 7.674354 6.215257 7.527565 6.613038 5.372034 35 H 8.988833 7.686015 8.676868 7.983008 6.299740 36 H 9.192790 7.715253 8.559059 7.456951 6.070708 37 H 9.775003 8.489711 8.922296 8.113446 6.216621 38 H 7.429370 6.139687 6.397171 5.335073 3.856254 39 H 8.654834 7.555565 7.326286 6.557332 4.549875 40 O 6.597544 5.839226 5.293552 5.043254 2.556486 41 H 8.109300 7.013955 8.246677 7.861287 6.371576 42 H 7.817770 7.072236 7.926760 7.923042 6.291249 43 H 10.139582 9.243635 10.001436 9.846557 7.926683 44 H 9.773938 8.771031 9.310653 9.004710 6.924131 45 H 9.495476 8.781478 9.014525 9.046521 6.859304 46 H 5.298968 4.689207 3.801239 3.600300 1.030386 26 27 28 29 30 26 H 0.000000 27 H 1.755236 0.000000 28 H 2.965575 2.829819 0.000000 29 N 2.506292 3.335022 2.054207 0.000000 30 C 2.998563 4.155613 2.607255 1.345787 0.000000 31 C 3.999062 5.374399 4.042534 2.344162 1.515199 32 C 4.277990 5.453874 4.322371 2.363974 2.401207 33 C 3.200030 4.110377 3.399845 1.476650 2.344836 34 H 2.827756 3.874270 3.944663 2.119114 2.929851 35 H 3.880579 4.396888 3.634019 2.128217 3.199589 36 H 4.812121 6.094550 5.313955 3.288029 3.318628 37 H 5.113376 6.094643 4.566541 2.868418 2.934993 38 H 3.955080 5.547172 4.681444 2.981507 2.129897 39 H 4.959319 6.271737 4.579744 3.167189 2.158692 40 O 3.256232 4.275907 2.573336 2.293174 1.251703 41 H 3.191773 2.733052 3.054584 2.765410 4.100277 42 H 3.505242 2.314317 2.498778 3.414317 4.564636 43 H 5.353340 4.650454 3.715804 4.094013 5.276460 44 H 4.798754 4.677987 3.053535 2.853985 3.879243 45 H 4.987961 4.398775 2.521876 3.513887 4.407282 46 H 3.254636 4.414515 3.538732 3.408144 2.472598 31 32 33 34 35 31 C 0.000000 32 C 1.537938 0.000000 33 C 2.426903 1.542456 0.000000 34 H 2.964166 2.206135 1.098775 0.000000 35 H 3.342874 2.204755 1.090420 1.770931 0.000000 36 H 2.211844 1.091821 2.197982 2.427085 2.774178 37 H 2.171524 1.094082 2.169056 3.053339 2.380742 38 H 1.098625 2.206276 2.983414 3.146620 4.014874 39 H 1.092964 2.228588 3.350783 4.008952 4.124797 40 O 2.469774 3.617751 3.540957 4.039557 4.338867 41 H 4.924897 4.266755 2.753785 2.803803 2.345801 42 H 5.757819 5.454888 4.042294 4.238925 3.773479 43 H 6.094703 5.349495 4.205978 4.758289 3.394211 44 H 4.510933 3.777486 2.921163 3.765401 2.201983 45 H 5.454124 5.125113 4.180528 4.928761 3.710342 46 H 3.405352 4.686037 4.564843 4.753549 5.478249 36 37 38 39 40 36 H 0.000000 37 H 1.766812 0.000000 38 H 2.442969 3.053428 0.000000 39 H 2.836113 2.415292 1.761094 0.000000 40 O 4.506200 4.065860 2.848241 2.761525 0.000000 41 H 4.870810 4.597690 5.439527 5.802964 4.834900 42 H 6.239758 5.709060 6.318884 6.515343 4.886878 43 H 6.112087 5.150801 6.923493 6.660844 5.892430 44 H 4.633130 3.462906 5.435103 4.980453 4.638266 45 H 6.091180 4.904701 6.348035 5.856007 4.731312 46 H 5.384274 5.330144 3.287400 3.739761 1.527958 41 42 43 44 45 41 H 0.000000 42 H 1.747894 0.000000 43 H 2.500441 2.491667 0.000000 44 H 2.587560 3.085361 1.766774 0.000000 45 H 3.091475 2.493945 1.768457 1.765314 0.000000 46 H 5.687539 5.639600 7.076690 5.988555 5.961978 46 46 H 0.000000 Stoichiometry C15H27N2O2(1+) Framework group C1[X(C15H27N2O2)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.668801 2.472954 0.043398 2 6 0 -2.429953 2.126879 -0.790425 3 6 0 -1.521342 1.063617 -0.153900 4 6 0 -0.128544 0.943013 -0.849738 5 6 0 1.035604 0.942577 0.179928 6 6 0 1.576907 2.352535 0.467167 7 6 0 2.559207 2.428599 1.640105 8 1 0 2.865849 3.463849 1.816093 9 1 0 2.102659 2.055620 2.563849 10 1 0 3.469526 1.844920 1.459933 11 1 0 2.019116 2.778258 -0.443000 12 1 0 0.702522 2.977288 0.688996 13 1 0 0.654990 0.534343 1.115643 14 7 0 2.123829 0.020446 -0.235033 15 6 0 2.332895 -1.188650 0.249513 16 6 0 3.600415 -1.793043 -0.283464 17 6 0 3.903743 -0.917381 -1.513940 18 6 0 3.168134 0.404994 -1.220431 19 1 0 3.820341 1.159392 -0.770224 20 1 0 2.693988 0.841948 -2.102775 21 1 0 4.972026 -0.761997 -1.672886 22 1 0 3.495137 -1.382887 -2.415462 23 1 0 4.370104 -1.715548 0.495972 24 1 0 3.466183 -2.855475 -0.499465 25 8 0 1.612798 -1.846158 1.091573 26 1 0 -0.104125 0.022425 -1.443343 27 1 0 0.008821 1.770444 -1.555259 28 1 0 -1.356244 1.358948 0.889153 29 7 0 -2.181951 -0.258849 -0.070382 30 6 0 -1.723560 -1.218762 0.753989 31 6 0 -2.495919 -2.502951 0.530054 32 6 0 -3.674432 -2.069434 -0.357878 33 6 0 -3.175843 -0.775154 -1.032724 34 1 0 -2.692512 -0.970923 -1.999870 35 1 0 -3.976107 -0.052788 -1.196372 36 1 0 -3.967309 -2.824900 -1.089704 37 1 0 -4.548159 -1.845900 0.261517 38 1 0 -1.830444 -3.217955 0.027173 39 1 0 -2.783155 -2.951951 1.484238 40 8 0 -0.774708 -1.057948 1.554350 41 1 0 -2.711956 1.826234 -1.807915 42 1 0 -1.820928 3.031274 -0.908426 43 1 0 -4.261268 3.246910 -0.453842 44 1 0 -4.321878 1.609163 0.206159 45 1 0 -3.381111 2.855655 1.029291 46 1 0 0.665013 -1.513430 1.321116 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5325074 0.2571842 0.2061643 Standard basis: 6-31G(d) (6D, 7F) There are 339 symmetry adapted cartesian basis functions of A symmetry. There are 339 symmetry adapted basis functions of A symmetry. 339 basis functions, 640 primitive gaussians, 339 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1612.9119001218 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 339 RedAO= T EigKep= 2.36D-03 NBF= 339 NBsUse= 339 1.00D-06 EigRej= -1.00D+00 NBFU= 339 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134864/Gau-1891055.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000623 -0.000147 0.000147 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -847.647470668 A.U. after 10 cycles NFock= 10 Conv=0.81D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015597 0.000049489 -0.000015633 2 6 -0.000173331 -0.000035757 0.000026102 3 6 0.000303348 0.000079598 0.000060377 4 6 0.000158707 -0.000118207 -0.000000275 5 6 -0.000216833 0.000114531 -0.000233009 6 6 -0.000045274 -0.000030053 0.000092332 7 6 0.000018033 -0.000010147 -0.000016125 8 1 -0.000014206 -0.000004780 0.000008643 9 1 -0.000010814 0.000010004 0.000002918 10 1 0.000008268 0.000000148 -0.000016246 11 1 -0.000008377 -0.000029751 -0.000024010 12 1 -0.000020100 -0.000011289 -0.000014526 13 1 0.000074251 -0.000057839 -0.000009290 14 7 0.000209198 0.000056582 -0.000141342 15 6 -0.000185234 -0.000152280 0.000100469 16 6 0.000001035 0.000039454 0.000056675 17 6 -0.000000660 -0.000007141 -0.000038917 18 6 -0.000024522 0.000034749 0.000178225 19 1 0.000002529 0.000014210 0.000003757 20 1 -0.000013605 -0.000000056 -0.000022167 21 1 -0.000002724 -0.000018068 0.000024743 22 1 0.000000772 0.000010873 -0.000001651 23 1 -0.000001766 -0.000009814 -0.000000945 24 1 0.000006717 0.000021795 -0.000021608 25 8 0.000614168 0.000553211 -0.001534886 26 1 -0.000035735 0.000002682 0.000033816 27 1 -0.000051422 0.000044445 0.000045428 28 1 -0.000006940 0.000008280 -0.000016112 29 7 -0.000228750 -0.000047967 -0.000009902 30 6 -0.000011442 0.000173258 0.000135922 31 6 -0.000078437 0.000154703 0.000078431 32 6 0.000050949 -0.000099024 -0.000032123 33 6 -0.000023578 -0.000010390 -0.000018565 34 1 0.000021449 -0.000000505 0.000012276 35 1 -0.000028113 0.000001296 -0.000022932 36 1 -0.000037150 0.000022985 0.000020945 37 1 0.000005570 0.000024532 -0.000026704 38 1 0.000059355 -0.000066718 -0.000056149 39 1 0.000020215 -0.000087535 -0.000046761 40 8 0.000978103 0.000399851 -0.000407015 41 1 0.000032357 -0.000009222 0.000015860 42 1 -0.000019451 -0.000039686 -0.000014370 43 1 -0.000012332 0.000001851 0.000016427 44 1 0.000003394 0.000008546 -0.000018508 45 1 0.000011976 -0.000007312 0.000007536 46 1 -0.001345189 -0.000973532 0.001838888 ------------------------------------------------------------------- Cartesian Forces: Max 0.001838888 RMS 0.000284218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000596839 RMS 0.000058265 Search for a local minimum. Step number 23 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 DE= -4.11D-05 DEPred=-2.08D-05 R= 1.98D+00 TightC=F SS= 1.41D+00 RLast= 1.18D-01 DXNew= 3.7484D+00 3.5499D-01 Trust test= 1.98D+00 RLast= 1.18D-01 DXMaxT set to 2.23D+00 ITU= 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 0 ITU= 0 1 0 Eigenvalues --- 0.00049 0.00245 0.00284 0.00290 0.00310 Eigenvalues --- 0.00426 0.00458 0.00519 0.00942 0.01003 Eigenvalues --- 0.01022 0.01148 0.01205 0.01544 0.01630 Eigenvalues --- 0.02083 0.03008 0.03160 0.03279 0.03498 Eigenvalues --- 0.03512 0.03558 0.03639 0.03727 0.03868 Eigenvalues --- 0.04444 0.04725 0.04743 0.04826 0.04869 Eigenvalues --- 0.04957 0.05052 0.05182 0.05218 0.05309 Eigenvalues --- 0.05311 0.05508 0.05525 0.05586 0.05666 Eigenvalues --- 0.05759 0.05857 0.06034 0.06209 0.06766 Eigenvalues --- 0.06856 0.06945 0.07029 0.07617 0.07895 Eigenvalues --- 0.08228 0.08369 0.08415 0.08489 0.08560 Eigenvalues --- 0.08617 0.08652 0.09091 0.09406 0.09959 Eigenvalues --- 0.10678 0.10964 0.11216 0.12447 0.12499 Eigenvalues --- 0.13591 0.15944 0.15985 0.15992 0.16025 Eigenvalues --- 0.16052 0.16096 0.17000 0.17787 0.18136 Eigenvalues --- 0.19312 0.21033 0.21761 0.22093 0.22213 Eigenvalues --- 0.22689 0.22954 0.23505 0.24503 0.25228 Eigenvalues --- 0.27283 0.27589 0.27801 0.27859 0.27970 Eigenvalues --- 0.28127 0.28341 0.28362 0.29038 0.29085 Eigenvalues --- 0.29841 0.30130 0.31875 0.31896 0.31912 Eigenvalues --- 0.31942 0.31980 0.31993 0.32002 0.32013 Eigenvalues --- 0.32027 0.32045 0.32050 0.32063 0.32080 Eigenvalues --- 0.32100 0.32114 0.32140 0.32164 0.32189 Eigenvalues --- 0.32218 0.32261 0.32273 0.32326 0.32443 Eigenvalues --- 0.32548 0.32781 0.35640 0.35801 0.36116 Eigenvalues --- 0.37224 0.37870 0.41239 0.46024 0.48450 Eigenvalues --- 0.77886 0.96039 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-4.09278233D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.54876 -0.72578 -0.83227 0.06365 -0.03272 RFO-DIIS coefs: -0.01692 0.03701 0.03200 -0.07372 Iteration 1 RMS(Cart)= 0.01403393 RMS(Int)= 0.00043758 Iteration 2 RMS(Cart)= 0.00024054 RMS(Int)= 0.00020372 Iteration 3 RMS(Cart)= 0.00000170 RMS(Int)= 0.00020372 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020372 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89676 -0.00003 0.00076 -0.00045 0.00031 2.89707 R2 2.06774 0.00001 -0.00018 0.00009 -0.00008 2.06765 R3 2.06935 0.00002 -0.00020 0.00008 -0.00013 2.06922 R4 2.07114 0.00001 -0.00016 0.00011 -0.00005 2.07109 R5 2.90383 0.00014 0.00092 -0.00028 0.00064 2.90447 R6 2.07457 -0.00002 -0.00017 0.00004 -0.00013 2.07444 R7 2.07248 0.00001 -0.00074 0.00053 -0.00022 2.07226 R8 2.95101 -0.00014 -0.00093 0.00049 -0.00059 2.95042 R9 2.07219 -0.00001 0.00023 -0.00018 0.00004 2.07224 R10 2.79801 -0.00007 -0.00042 -0.00002 -0.00059 2.79741 R11 2.93696 -0.00022 -0.00190 0.00052 -0.00172 2.93524 R12 2.07048 -0.00001 0.00030 -0.00029 0.00000 2.07048 R13 2.07119 0.00007 -0.00142 0.00117 -0.00025 2.07094 R14 2.90520 0.00010 0.00016 0.00011 0.00027 2.90547 R15 2.05892 0.00007 0.00063 -0.00023 0.00040 2.05932 R16 2.80722 0.00007 -0.00096 0.00056 -0.00052 2.80669 R17 2.89473 -0.00000 0.00079 -0.00040 0.00039 2.89512 R18 2.07457 -0.00002 0.00003 -0.00012 -0.00009 2.07448 R19 2.07360 0.00003 -0.00092 0.00062 -0.00030 2.07330 R20 2.06728 0.00001 -0.00037 0.00024 -0.00013 2.06715 R21 2.07083 -0.00001 0.00011 -0.00012 -0.00002 2.07081 R22 2.07166 -0.00000 -0.00029 0.00016 -0.00014 2.07152 R23 2.49301 -0.00012 -0.00110 -0.00001 -0.00115 2.49187 R24 2.80894 0.00015 -0.00077 0.00053 -0.00025 2.80869 R25 2.83834 0.00006 -0.00080 0.00014 -0.00064 2.83771 R26 2.43468 0.00012 -0.00132 0.00122 -0.00004 2.43464 R27 2.91095 -0.00002 0.00090 -0.00032 0.00062 2.91157 R28 2.07521 0.00000 -0.00036 0.00024 -0.00013 2.07509 R29 2.06442 0.00003 -0.00031 0.00024 -0.00007 2.06436 R30 2.91284 -0.00001 0.00124 -0.00043 0.00072 2.91356 R31 2.06200 0.00002 -0.00034 0.00016 -0.00017 2.06183 R32 2.06698 0.00001 -0.00058 0.00033 -0.00026 2.06672 R33 2.06765 -0.00001 -0.00055 0.00027 -0.00028 2.06737 R34 2.06515 0.00001 -0.00030 0.00019 -0.00010 2.06504 R35 1.94715 -0.00060 -0.00432 -0.00499 -0.00912 1.93803 R36 2.54317 0.00015 0.00070 0.00067 0.00156 2.54473 R37 2.79046 0.00001 -0.00121 -0.00004 -0.00130 2.78916 R38 2.86331 -0.00000 0.00194 -0.00082 0.00117 2.86448 R39 2.36538 0.00018 -0.00215 0.00045 -0.00135 2.36402 R40 2.90628 0.00001 -0.00051 0.00031 -0.00019 2.90609 R41 2.07610 -0.00005 -0.00007 -0.00012 -0.00019 2.07591 R42 2.06540 0.00008 -0.00060 0.00046 -0.00014 2.06527 R43 2.91482 0.00003 0.00106 -0.00004 0.00101 2.91583 R44 2.06324 0.00002 -0.00015 0.00007 -0.00008 2.06316 R45 2.06752 0.00001 -0.00061 0.00036 -0.00025 2.06726 R46 2.07638 0.00000 -0.00030 0.00019 -0.00011 2.07627 R47 2.06059 0.00003 -0.00046 0.00038 -0.00008 2.06051 R48 2.88742 -0.00027 0.02486 -0.00360 0.02147 2.90890 A1 1.92847 -0.00002 0.00007 -0.00031 -0.00024 1.92823 A2 1.96573 0.00001 0.00067 -0.00011 0.00056 1.96629 A3 1.93478 -0.00001 -0.00068 0.00031 -0.00037 1.93441 A4 1.87818 0.00001 0.00015 0.00001 0.00016 1.87834 A5 1.87961 0.00001 0.00008 -0.00003 0.00005 1.87965 A6 1.87369 0.00000 -0.00029 0.00013 -0.00016 1.87353 A7 1.99190 -0.00000 0.00139 -0.00079 0.00060 1.99250 A8 1.93733 0.00000 -0.00033 0.00047 0.00015 1.93747 A9 1.89774 -0.00001 -0.00144 0.00048 -0.00095 1.89678 A10 1.92444 -0.00002 -0.00145 0.00088 -0.00057 1.92387 A11 1.86170 0.00002 0.00127 -0.00085 0.00042 1.86212 A12 1.84290 0.00000 0.00056 -0.00022 0.00034 1.84324 A13 1.97821 -0.00003 -0.00310 0.00174 -0.00142 1.97679 A14 1.87202 0.00001 0.00018 -0.00037 -0.00013 1.87189 A15 1.95797 -0.00000 0.00001 0.00061 0.00072 1.95868 A16 1.88637 0.00001 0.00109 -0.00079 0.00021 1.88659 A17 1.93273 0.00003 0.00320 -0.00192 0.00145 1.93418 A18 1.82769 -0.00002 -0.00130 0.00064 -0.00086 1.82683 A19 1.95291 -0.00006 0.00091 -0.00179 -0.00212 1.95079 A20 1.90306 0.00001 0.00055 -0.00020 0.00087 1.90393 A21 1.91804 0.00004 -0.00175 0.00222 0.00070 1.91874 A22 1.91985 0.00003 -0.00137 0.00091 -0.00031 1.91955 A23 1.91007 0.00001 0.00037 -0.00005 0.00090 1.91097 A24 1.85748 -0.00004 0.00130 -0.00104 0.00006 1.85754 A25 1.96846 -0.00003 0.00045 -0.00013 0.00051 1.96896 A26 1.88328 0.00008 -0.00034 0.00028 -0.00039 1.88288 A27 1.94317 -0.00013 0.00187 -0.00175 0.00042 1.94359 A28 1.88197 -0.00004 -0.00078 0.00047 -0.00023 1.88174 A29 1.94289 0.00013 -0.00049 0.00056 -0.00026 1.94263 A30 1.83716 -0.00001 -0.00088 0.00072 -0.00012 1.83704 A31 1.99807 -0.00002 0.00020 -0.00020 0.00000 1.99807 A32 1.92046 0.00001 -0.00121 0.00083 -0.00038 1.92008 A33 1.85394 0.00000 0.00063 -0.00024 0.00039 1.85432 A34 1.93614 0.00001 0.00034 -0.00008 0.00027 1.93641 A35 1.90490 -0.00000 -0.00083 0.00040 -0.00043 1.90447 A36 1.84190 -0.00001 0.00095 -0.00078 0.00017 1.84207 A37 1.92828 -0.00001 -0.00029 0.00015 -0.00014 1.92814 A38 1.94057 -0.00001 -0.00101 0.00049 -0.00052 1.94004 A39 1.96081 0.00001 0.00064 -0.00033 0.00031 1.96113 A40 1.87891 0.00001 0.00009 -0.00003 0.00005 1.87897 A41 1.87290 0.00001 0.00047 -0.00018 0.00030 1.87319 A42 1.87893 -0.00000 0.00014 -0.00011 0.00003 1.87895 A43 2.19249 -0.00001 -0.00315 0.00125 -0.00185 2.19064 A44 2.14035 -0.00000 0.00328 -0.00128 0.00187 2.14222 A45 1.94901 0.00001 0.00018 0.00013 0.00034 1.94935 A46 1.95218 -0.00000 0.00129 -0.00014 0.00110 1.95328 A47 2.23853 0.00003 -0.00126 0.00010 -0.00097 2.23756 A48 2.09236 -0.00003 -0.00006 0.00006 -0.00014 2.09221 A49 1.79351 0.00002 0.00015 -0.00022 -0.00009 1.79342 A50 1.88728 -0.00001 -0.00015 0.00023 0.00009 1.88736 A51 1.93672 -0.00001 0.00080 -0.00053 0.00028 1.93700 A52 1.97016 -0.00001 -0.00048 0.00039 0.00006 1.97022 A53 2.00325 0.00001 -0.00014 0.00004 -0.00023 2.00302 A54 1.87034 0.00001 -0.00014 0.00006 -0.00008 1.87026 A55 1.81482 0.00000 0.00034 0.00044 0.00076 1.81557 A56 1.97153 0.00001 -0.00156 0.00064 -0.00089 1.97063 A57 1.92079 -0.00001 0.00110 -0.00075 0.00034 1.92113 A58 1.95282 -0.00001 0.00029 -0.00055 -0.00025 1.95257 A59 1.92173 0.00001 -0.00035 0.00030 -0.00004 1.92169 A60 1.88208 0.00000 0.00019 -0.00008 0.00011 1.88219 A61 1.81272 -0.00002 0.00074 -0.00052 0.00022 1.81294 A62 1.90116 0.00001 -0.00021 0.00034 0.00012 1.90127 A63 1.91120 -0.00000 0.00031 -0.00055 -0.00023 1.91097 A64 1.96642 0.00002 0.00077 -0.00008 0.00057 1.96699 A65 1.97832 -0.00000 -0.00182 0.00088 -0.00082 1.97750 A66 1.89142 0.00000 0.00025 -0.00010 0.00015 1.89157 A67 2.08853 0.00002 -0.00358 0.00082 -0.00235 2.08618 A68 2.11725 -0.00007 -0.00096 -0.00010 -0.00132 2.11593 A69 2.18442 0.00008 0.00169 -0.00084 0.00119 2.18562 A70 1.95959 -0.00001 0.00151 -0.00000 0.00141 1.96100 A71 1.91811 -0.00002 -0.00114 0.00013 -0.00121 1.91689 A72 2.16306 0.00007 0.00255 -0.00052 0.00226 2.16532 A73 2.20160 -0.00005 -0.00137 0.00042 -0.00099 2.20061 A74 1.81011 0.00001 0.00090 0.00017 0.00098 1.81109 A75 1.88649 -0.00001 -0.00035 0.00030 -0.00002 1.88647 A76 1.93169 -0.00002 -0.00088 -0.00032 -0.00116 1.93053 A77 1.96422 0.00004 0.00086 0.00008 0.00089 1.96511 A78 2.00254 -0.00001 -0.00029 -0.00022 -0.00042 2.00212 A79 1.86653 -0.00001 -0.00027 0.00001 -0.00028 1.86625 A80 1.81463 0.00003 0.00056 0.00047 0.00083 1.81546 A81 1.97959 -0.00000 -0.00080 0.00011 -0.00061 1.97897 A82 1.92058 0.00000 0.00058 0.00019 0.00081 1.92139 A83 1.95417 -0.00002 -0.00149 0.00015 -0.00127 1.95291 A84 1.91176 -0.00001 0.00146 -0.00069 0.00081 1.91257 A85 1.88243 -0.00000 -0.00018 -0.00024 -0.00046 1.88197 A86 1.79859 -0.00001 0.00082 -0.00026 0.00024 1.79882 A87 1.91756 -0.00000 0.00207 -0.00093 0.00122 1.91879 A88 1.93922 0.00001 -0.00087 0.00098 0.00022 1.93944 A89 1.95820 0.00001 -0.00035 0.00039 0.00016 1.95836 A90 1.96526 -0.00002 -0.00101 -0.00026 -0.00121 1.96404 A91 1.88469 0.00001 -0.00053 0.00006 -0.00052 1.88417 A92 2.18753 0.00004 0.00608 -0.00165 0.00379 2.19132 A93 3.06388 -0.00025 0.00687 -0.00667 -0.00135 3.06253 D1 3.12240 0.00001 0.00357 -0.00194 0.00163 3.12403 D2 -0.97321 -0.00001 0.00244 -0.00099 0.00145 -0.97176 D3 1.04669 -0.00001 0.00208 -0.00070 0.00138 1.04807 D4 -1.05974 0.00001 0.00426 -0.00222 0.00204 -1.05770 D5 1.12783 -0.00001 0.00313 -0.00127 0.00186 1.12969 D6 -3.13545 -0.00001 0.00277 -0.00098 0.00179 -3.13366 D7 1.03999 0.00002 0.00387 -0.00191 0.00196 1.04195 D8 -3.05563 -0.00001 0.00274 -0.00096 0.00178 -3.05384 D9 -1.03572 -0.00001 0.00238 -0.00067 0.00171 -1.03401 D10 -2.92666 -0.00003 0.00356 -0.00150 0.00217 -2.92449 D11 -0.84601 -0.00002 0.00318 -0.00170 0.00150 -0.84451 D12 1.15163 -0.00004 0.00173 -0.00083 0.00077 1.15240 D13 1.16216 -0.00001 0.00410 -0.00224 0.00198 1.16414 D14 -3.04038 -0.00001 0.00372 -0.00244 0.00131 -3.03907 D15 -1.04274 -0.00003 0.00227 -0.00157 0.00057 -1.04216 D16 -0.83063 -0.00002 0.00348 -0.00196 0.00164 -0.82899 D17 1.25002 -0.00002 0.00310 -0.00215 0.00097 1.25099 D18 -3.03553 -0.00004 0.00165 -0.00128 0.00023 -3.03529 D19 2.30342 -0.00001 -0.00748 -0.00277 -0.01006 2.29336 D20 -1.85203 0.00000 -0.00824 -0.00294 -0.01124 -1.86327 D21 0.17770 -0.00001 -0.00735 -0.00305 -0.01027 0.16744 D22 0.23103 -0.00001 -0.00654 -0.00283 -0.00918 0.22185 D23 2.35876 -0.00001 -0.00729 -0.00300 -0.01036 2.34840 D24 -1.89469 -0.00002 -0.00640 -0.00311 -0.00938 -1.90407 D25 -1.76157 -0.00001 -0.00731 -0.00213 -0.00904 -1.77061 D26 0.36616 -0.00000 -0.00807 -0.00231 -0.01022 0.35595 D27 2.39590 -0.00001 -0.00718 -0.00242 -0.00924 2.38666 D28 -2.82769 -0.00003 -0.00029 0.00065 0.00041 -2.82729 D29 0.55498 -0.00004 -0.01259 0.00578 -0.00684 0.54813 D30 1.22619 -0.00001 0.00128 -0.00062 0.00057 1.22676 D31 -1.67433 -0.00002 -0.01101 0.00452 -0.00668 -1.68101 D32 -0.80309 -0.00003 -0.00083 0.00088 0.00010 -0.80299 D33 2.57958 -0.00004 -0.01312 0.00601 -0.00715 2.57243 D34 -1.58897 0.00000 0.01297 -0.00100 0.01210 -1.57687 D35 0.48783 -0.00002 0.01204 -0.00032 0.01186 0.49969 D36 2.49556 -0.00005 0.01178 -0.00024 0.01171 2.50727 D37 2.57615 0.00001 0.01261 -0.00017 0.01262 2.58877 D38 -1.63024 -0.00001 0.01169 0.00051 0.01238 -1.61785 D39 0.37749 -0.00005 0.01143 0.00059 0.01223 0.38972 D40 0.54132 0.00002 0.01162 0.00059 0.01220 0.55352 D41 2.61812 0.00001 0.01070 0.00127 0.01196 2.63008 D42 -1.65734 -0.00003 0.01044 0.00135 0.01181 -1.64553 D43 2.97268 0.00003 -0.00758 0.00297 -0.00479 2.96789 D44 -1.11621 0.00005 -0.00796 0.00339 -0.00475 -1.12096 D45 0.86933 0.00004 -0.00711 0.00276 -0.00453 0.86480 D46 0.89512 -0.00002 -0.00690 0.00239 -0.00446 0.89066 D47 3.08941 -0.00001 -0.00728 0.00282 -0.00442 3.08500 D48 -1.20824 -0.00001 -0.00643 0.00218 -0.00419 -1.21243 D49 -1.11170 -0.00005 -0.00513 0.00096 -0.00404 -1.11574 D50 1.08260 -0.00004 -0.00551 0.00139 -0.00400 1.07860 D51 3.06814 -0.00004 -0.00466 0.00075 -0.00377 3.06436 D52 -1.77076 -0.00002 0.00915 0.00366 0.01324 -1.75751 D53 1.43110 -0.00005 0.00261 0.00139 0.00455 1.43565 D54 2.29971 0.00002 0.00749 0.00477 0.01245 2.31216 D55 -0.78161 -0.00002 0.00095 0.00250 0.00375 -0.77786 D56 0.26532 0.00001 0.00916 0.00353 0.01292 0.27824 D57 -2.81600 -0.00003 0.00262 0.00126 0.00422 -2.81178 D58 -3.09547 0.00001 0.00037 -0.00183 -0.00147 -3.09694 D59 -1.01031 0.00001 -0.00037 -0.00146 -0.00183 -1.01214 D60 1.09684 -0.00000 -0.00046 -0.00149 -0.00195 1.09489 D61 1.00164 -0.00001 0.00157 -0.00274 -0.00117 1.00047 D62 3.08680 -0.00001 0.00083 -0.00237 -0.00154 3.08527 D63 -1.08924 -0.00002 0.00074 -0.00240 -0.00166 -1.09090 D64 -1.02061 -0.00000 0.00071 -0.00199 -0.00128 -1.02189 D65 1.06455 -0.00000 -0.00003 -0.00162 -0.00164 1.06291 D66 -3.11149 -0.00001 -0.00012 -0.00165 -0.00177 -3.11325 D67 -3.03665 -0.00006 -0.00459 -0.00236 -0.00660 -3.04325 D68 0.08770 -0.00006 -0.00710 -0.00088 -0.00742 0.08028 D69 0.05034 -0.00002 0.00148 -0.00035 0.00133 0.05167 D70 -3.10850 -0.00003 -0.00103 0.00113 0.00051 -3.10799 D71 -2.97384 0.00005 0.00107 0.00267 0.00351 -2.97032 D72 1.21003 0.00003 -0.00013 0.00288 0.00267 1.21270 D73 -0.85564 0.00003 -0.00049 0.00313 0.00256 -0.85308 D74 0.22047 0.00001 -0.00449 0.00064 -0.00402 0.21644 D75 -1.87885 0.00000 -0.00569 0.00085 -0.00487 -1.88372 D76 2.33867 -0.00000 -0.00605 0.00110 -0.00498 2.33369 D77 -0.29776 0.00002 0.00223 -0.00009 0.00200 -0.29575 D78 1.78935 0.00000 0.00169 0.00035 0.00206 1.79142 D79 -2.44728 -0.00000 0.00188 0.00027 0.00218 -2.44510 D80 2.85945 0.00002 0.00451 -0.00143 0.00275 2.86221 D81 -1.33662 0.00001 0.00398 -0.00099 0.00282 -1.33380 D82 0.70993 0.00000 0.00417 -0.00107 0.00293 0.71286 D83 0.21670 -0.00012 -0.00130 -0.00638 -0.00693 0.20978 D84 -2.94335 -0.00013 -0.00399 -0.00479 -0.00780 -2.95114 D85 0.40757 -0.00000 -0.00506 0.00064 -0.00438 0.40319 D86 2.52840 -0.00001 -0.00534 0.00061 -0.00468 2.52372 D87 -1.65027 -0.00001 -0.00536 0.00041 -0.00491 -1.65518 D88 -1.62099 0.00001 -0.00475 0.00031 -0.00446 -1.62544 D89 0.49984 -0.00000 -0.00503 0.00028 -0.00476 0.49508 D90 2.60436 0.00000 -0.00505 0.00008 -0.00498 2.59937 D91 2.51194 0.00000 -0.00405 -0.00014 -0.00421 2.50772 D92 -1.65042 -0.00001 -0.00433 -0.00017 -0.00452 -1.65494 D93 0.45409 -0.00000 -0.00435 -0.00037 -0.00474 0.44935 D94 -0.38588 0.00000 0.00569 -0.00075 0.00501 -0.38087 D95 1.66871 0.00001 0.00627 -0.00070 0.00557 1.67428 D96 -2.45856 0.00002 0.00579 -0.00021 0.00557 -2.45299 D97 -2.51913 -0.00001 0.00719 -0.00150 0.00575 -2.51338 D98 -0.46454 0.00000 0.00778 -0.00145 0.00631 -0.45823 D99 1.69137 0.00001 0.00729 -0.00096 0.00631 1.69769 D100 1.67131 -0.00001 0.00700 -0.00125 0.00580 1.67711 D101 -2.55729 0.00000 0.00758 -0.00120 0.00636 -2.55093 D102 -0.40137 0.00001 0.00709 -0.00071 0.00637 -0.39501 D103 1.28302 0.00013 0.18358 0.00584 0.18913 1.47214 D104 -3.03993 -0.00006 -0.00968 0.00237 -0.00751 -3.04744 D105 0.07250 -0.00000 -0.00885 0.00359 -0.00549 0.06702 D106 -0.11087 -0.00003 0.00121 -0.00226 -0.00109 -0.11196 D107 3.00156 0.00002 0.00204 -0.00104 0.00093 3.00250 D108 -2.99865 0.00002 0.00820 -0.00386 0.00445 -2.99420 D109 1.19461 0.00002 0.00718 -0.00374 0.00355 1.19816 D110 -0.88991 0.00000 0.00706 -0.00383 0.00326 -0.88665 D111 0.36520 0.00002 -0.00280 0.00087 -0.00191 0.36328 D112 -1.72472 0.00001 -0.00382 0.00099 -0.00281 -1.72754 D113 2.47394 -0.00000 -0.00394 0.00090 -0.00310 2.47083 D114 -0.19371 0.00002 0.00072 0.00262 0.00344 -0.19028 D115 1.89468 0.00008 0.00202 0.00294 0.00496 1.89965 D116 -2.34984 0.00004 0.00100 0.00295 0.00397 -2.34587 D117 2.97784 -0.00003 -0.00023 0.00139 0.00129 2.97913 D118 -1.21695 0.00002 0.00107 0.00171 0.00282 -1.21413 D119 0.82171 -0.00001 0.00005 0.00172 0.00183 0.82353 D120 -1.74482 -0.00003 0.02868 -0.00548 0.02278 -1.72204 D121 1.36282 0.00004 0.02965 -0.00407 0.02515 1.38796 D122 0.39955 -0.00000 -0.00251 -0.00187 -0.00441 0.39514 D123 2.52640 -0.00001 -0.00440 -0.00131 -0.00576 2.52064 D124 -1.64648 -0.00001 -0.00476 -0.00141 -0.00619 -1.65267 D125 -1.63498 -0.00002 -0.00304 -0.00237 -0.00539 -1.64037 D126 0.49188 -0.00003 -0.00494 -0.00180 -0.00674 0.48513 D127 2.60218 -0.00003 -0.00530 -0.00191 -0.00717 2.59501 D128 2.50856 -0.00003 -0.00314 -0.00227 -0.00541 2.50315 D129 -1.64777 -0.00004 -0.00504 -0.00170 -0.00676 -1.65453 D130 0.46253 -0.00004 -0.00540 -0.00181 -0.00719 0.45534 D131 -0.45782 -0.00001 0.00320 0.00077 0.00398 -0.45384 D132 1.60383 -0.00001 0.00594 -0.00029 0.00564 1.60947 D133 -2.54869 -0.00001 0.00424 -0.00011 0.00418 -2.54451 D134 -2.60146 -0.00002 0.00463 0.00025 0.00489 -2.59657 D135 -0.53981 -0.00002 0.00737 -0.00081 0.00656 -0.53325 D136 1.59085 -0.00001 0.00568 -0.00063 0.00510 1.59595 D137 1.59433 0.00000 0.00485 0.00092 0.00574 1.60007 D138 -2.62720 0.00000 0.00758 -0.00014 0.00740 -2.61980 D139 -0.49654 0.00001 0.00589 0.00004 0.00594 -0.49060 D140 0.04232 -0.00008 -0.18945 0.00089 -0.18890 -0.14658 Item Value Threshold Converged? Maximum Force 0.000597 0.000450 NO RMS Force 0.000058 0.000300 YES Maximum Displacement 0.061803 0.001800 NO RMS Displacement 0.014176 0.001200 NO Predicted change in Energy=-1.413926D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.362665 -0.674418 0.727155 2 6 0 -0.027380 0.186521 1.950529 3 6 0 1.475936 0.435065 2.151970 4 6 0 1.818953 1.040698 3.549538 5 6 0 2.981615 0.275782 4.239279 6 6 0 2.491721 -0.886134 5.118991 7 6 0 3.602772 -1.812012 5.624399 8 1 0 3.178932 -2.637778 6.203248 9 1 0 4.166242 -2.245485 4.790470 10 1 0 4.316755 -1.291312 6.273062 11 1 0 1.893467 -0.498835 5.953967 12 1 0 1.794175 -1.465671 4.501505 13 1 0 3.616926 -0.141945 3.458620 14 7 0 3.858178 1.199241 5.003996 15 6 0 5.024228 1.661365 4.597086 16 6 0 5.712692 2.462924 5.664078 17 6 0 4.568329 2.773606 6.647837 18 6 0 3.531578 1.665019 6.377114 19 1 0 3.623778 0.822652 7.069045 20 1 0 2.499277 2.022414 6.405001 21 1 0 4.893619 2.780413 7.689268 22 1 0 4.137475 3.753805 6.424957 23 1 0 6.499050 1.837734 6.107450 24 1 0 6.201682 3.342214 5.238522 25 8 0 5.596821 1.485722 3.456406 26 1 0 2.085961 2.096211 3.426858 27 1 0 0.933056 1.017992 4.194251 28 1 0 1.980056 -0.535160 2.068224 29 7 0 2.058338 1.255130 1.065843 30 6 0 3.387567 1.289597 0.852931 31 6 0 3.709334 2.304262 -0.226248 32 6 0 2.333968 2.662424 -0.813641 33 6 0 1.341620 2.301967 0.311585 34 1 0 1.129077 3.157352 0.967572 35 1 0 0.391833 1.928857 -0.072619 36 1 0 2.249171 3.709423 -1.111273 37 1 0 2.129461 2.046291 -1.694140 38 1 0 4.201832 3.163364 0.249305 39 1 0 4.419266 1.888637 -0.945738 40 8 0 4.216825 0.599931 1.486697 41 1 0 -0.569231 1.140752 1.920687 42 1 0 -0.384960 -0.327834 2.850579 43 1 0 -1.443387 -0.827681 0.651481 44 1 0 -0.025359 -0.222940 -0.211665 45 1 0 0.109143 -1.660690 0.803467 46 1 0 5.061294 1.086642 2.678124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533061 0.000000 3 C 2.577111 1.536981 0.000000 4 C 3.958147 2.587546 1.561297 0.000000 5 C 4.941872 3.781586 2.578624 1.553262 0.000000 6 C 5.242191 4.187554 3.403029 2.574584 1.537510 7 C 6.403265 5.538001 4.650865 3.952848 2.581332 8 H 6.810674 6.028492 5.362408 4.735283 3.519224 9 H 6.284090 5.618397 4.624368 4.224769 2.839707 10 H 7.282486 6.303950 5.294717 4.369767 2.893900 11 H 5.695658 4.492981 3.937218 2.856045 2.173534 12 H 4.418570 3.543343 3.038814 2.681183 2.124013 13 H 4.856087 3.957676 2.573736 2.153977 1.089745 14 N 6.294243 5.044485 3.793824 2.509786 1.485239 15 C 7.032131 5.890516 4.480266 3.428757 2.494020 16 C 8.433629 7.205615 5.864915 4.653516 3.777887 17 C 8.441448 7.062454 5.936707 4.490156 3.815487 18 C 7.249836 5.869139 4.856984 3.364230 2.608214 19 H 7.638882 6.319400 5.379691 3.961296 2.952798 20 H 6.906631 5.440296 4.653513 3.095203 2.823779 21 H 9.382718 7.992348 6.916855 5.442200 4.672404 22 H 8.504432 7.077573 6.029614 4.583070 4.267300 23 H 9.074228 7.912066 6.545608 5.392726 4.278097 24 H 8.920561 7.718193 6.349094 5.230483 4.557447 25 O 6.901485 5.965503 4.448273 3.805129 2.985992 26 H 4.578270 3.208220 2.181027 1.095651 2.185449 27 H 4.069877 2.578385 2.192130 1.095894 2.179334 28 H 2.702998 2.136463 1.096580 2.168772 2.524723 29 N 3.114341 2.504958 1.480327 2.504401 3.447065 30 C 4.235259 3.752781 2.464155 3.129567 3.558085 31 C 5.134461 4.815207 3.760038 4.407572 4.958350 32 C 4.558552 4.398488 3.806861 4.683221 5.625612 33 C 3.454874 3.005896 2.624953 3.507561 4.713999 34 H 4.118927 3.336081 2.988973 3.409209 4.737026 35 H 2.825942 2.702703 2.890586 3.993184 5.294534 36 H 5.423981 5.193088 4.687010 5.387981 6.399591 37 H 4.413120 4.625400 4.220866 5.348251 6.250307 38 H 5.982604 5.444446 4.300495 4.590791 5.074146 39 H 5.677561 5.572991 4.513520 5.261952 5.617165 40 O 4.813793 4.289444 2.825286 3.193646 3.034390 41 H 2.182208 1.097748 2.175820 2.892506 4.328111 42 H 2.151638 1.096592 2.129085 2.686756 3.691431 43 H 1.094155 2.172834 3.516879 4.746834 5.802634 44 H 1.094985 2.200624 2.876391 4.375490 5.394582 45 H 1.095973 2.178664 2.842318 4.214481 4.879121 46 H 6.027184 5.218642 3.681873 3.357715 2.723925 6 7 8 9 10 6 C 0.000000 7 C 1.532032 0.000000 8 H 2.171665 1.093891 0.000000 9 H 2.181693 1.095826 1.767658 0.000000 10 H 2.196997 1.096204 1.764223 1.769513 0.000000 11 H 1.097767 2.180544 2.507915 3.093544 2.569468 12 H 1.097142 2.156818 2.487431 2.513625 3.087429 13 H 2.139331 2.734944 3.735506 2.549599 3.119597 14 N 2.495841 3.085089 4.077045 3.465059 2.832609 15 C 3.629839 3.891048 4.946464 4.004624 3.468100 16 C 4.678458 4.767433 5.720823 5.032277 4.051394 17 C 4.476982 4.796626 5.604566 5.366820 4.089904 18 C 3.028623 3.558284 4.320723 4.267584 3.060592 19 H 2.829172 3.004812 3.594728 3.860004 2.362764 20 H 3.180178 4.065693 4.713812 4.858029 3.781721 21 H 5.081240 5.198108 5.874112 5.847371 4.349409 22 H 5.093436 5.648461 6.466861 6.218026 5.050586 23 H 4.945220 4.684272 5.573380 4.883554 3.818478 24 H 5.626458 5.785264 6.769639 5.963736 5.108110 25 O 4.246356 4.421705 5.513128 4.212860 4.157408 26 H 3.452874 4.733298 5.595854 5.003732 4.955061 27 H 2.628740 4.145072 4.737582 4.632413 4.593882 28 H 3.113224 4.112169 4.791318 3.887833 4.869557 29 N 4.604437 5.707282 6.542430 5.529052 6.220927 30 C 4.871921 5.695015 6.640308 5.348584 6.074726 31 C 6.342932 7.154378 8.126715 6.787962 7.452391 32 C 6.914714 7.942216 8.834186 7.671431 8.353731 33 C 5.881996 7.089684 7.904966 6.979844 7.569827 34 H 5.953223 7.245674 8.074512 7.282141 7.622344 35 H 6.267896 7.533939 8.246732 7.437804 8.126633 36 H 7.745590 8.814065 9.729010 8.600387 9.154816 37 H 7.426245 8.403461 9.241788 8.038532 8.910676 38 H 6.560241 7.348800 8.375501 7.062513 7.492863 39 H 6.942315 7.584732 8.551893 7.075244 7.888831 40 O 4.286950 4.828572 5.814279 4.360490 5.147433 41 H 4.868968 6.312044 6.831277 6.490529 6.980756 42 H 3.705764 5.079258 5.410874 5.306034 5.894726 43 H 5.953750 7.152799 7.447442 7.114024 8.062031 44 H 5.932236 7.053235 7.566376 6.832391 7.876995 45 H 4.990027 5.955647 6.287762 5.718237 6.910637 46 H 4.056154 4.382923 5.462700 4.045515 4.374081 11 12 13 14 15 11 H 0.000000 12 H 1.747649 0.000000 13 H 3.053594 2.482394 0.000000 14 N 2.765140 3.407985 2.060381 0.000000 15 C 4.038472 4.496747 2.555099 1.318638 0.000000 16 C 4.841749 5.669234 4.005199 2.339193 1.501650 17 C 4.283131 5.502194 4.424557 2.384356 2.377079 18 C 2.746766 4.041991 3.433658 1.486293 2.323040 19 H 2.446161 3.895655 3.737065 2.112152 2.962310 20 H 2.631945 4.035741 3.822924 2.118263 3.126386 21 H 4.771336 6.147976 5.297971 3.283736 3.291035 22 H 4.831392 6.036029 4.924123 2.936483 2.916461 23 H 5.166673 5.968868 4.386578 2.932488 2.118349 24 H 5.816032 6.563921 4.689176 3.184233 2.150137 25 O 4.887853 4.925756 2.563062 2.345205 1.288357 26 H 3.627341 3.731891 2.711864 2.536272 3.192482 27 H 2.513912 2.646604 3.014923 3.040539 4.160997 28 H 3.886877 2.611754 2.183384 3.892846 4.526240 29 N 5.195895 4.390480 3.179056 4.330311 4.629385 30 C 5.608154 4.841745 2.981868 4.178634 4.103117 31 C 7.024940 6.342860 4.423880 5.347773 5.040517 32 C 7.482521 6.751542 5.269030 6.189428 6.124997 33 C 6.323409 5.652905 4.588415 5.437627 5.686607 34 H 6.230260 5.856909 4.824944 5.251183 5.530241 35 H 6.668458 5.866174 5.211439 6.190308 6.583068 36 H 8.231256 7.647999 6.130882 6.803413 6.669396 37 H 8.063926 7.129679 5.792398 6.969289 6.935948 38 H 7.161244 6.730972 4.644016 5.155867 4.672851 39 H 7.725647 6.914835 4.915830 6.015765 5.580371 40 O 5.153812 4.384634 2.190603 3.585972 3.384237 41 H 5.002047 4.363457 4.640524 5.395570 6.222615 42 H 3.853763 2.961226 4.052081 4.997338 6.022169 43 H 6.273682 5.070653 5.827266 7.152580 7.974534 44 H 6.463206 5.202794 5.171441 6.656395 7.223090 45 H 5.573273 4.068520 4.654135 6.314976 7.041708 46 H 4.824937 4.529137 2.050561 2.621040 2.003521 16 17 18 19 20 16 C 0.000000 17 C 1.540737 0.000000 18 C 2.429472 1.541788 0.000000 19 H 3.004661 2.208125 1.094007 0.000000 20 H 3.327019 2.214551 1.092773 1.773382 0.000000 21 H 2.207504 1.091072 2.195679 2.414539 2.820775 22 H 2.174079 1.093663 2.175414 3.044731 2.383654 23 H 1.098090 2.212591 2.984701 3.197225 4.015075 24 H 1.092410 2.230991 3.352436 4.042845 4.100042 25 O 2.417057 3.591890 3.581607 4.169379 4.310108 26 H 4.277010 4.122587 3.313570 4.153596 3.007593 27 H 5.205107 4.724137 3.454830 3.942408 2.889520 28 H 5.987592 6.214495 5.080801 5.436330 5.061464 29 N 5.996402 6.305908 5.527028 6.219008 5.412001 30 C 5.470836 6.097329 5.538798 6.238101 5.670235 31 C 6.223709 6.943428 6.636612 7.444715 6.746639 32 C 7.308654 7.789633 7.357720 8.196652 7.248844 33 C 6.912406 7.126162 6.480143 7.284221 6.208707 34 H 6.599162 6.651401 6.104279 6.993020 5.721117 35 H 7.842606 7.957465 7.178208 7.916598 6.812463 36 H 7.710714 8.152179 7.867661 8.782971 7.707330 37 H 8.194907 8.721562 8.201003 8.973499 8.107616 38 H 5.665076 6.420860 6.343841 7.233390 6.487916 39 H 6.759618 7.646422 7.379848 8.124400 7.598528 40 O 4.812366 5.611219 5.051747 5.618177 5.400291 41 H 7.431264 7.169846 6.078752 6.647413 5.504739 42 H 7.272240 6.969446 5.634464 5.932036 5.145523 43 H 9.336149 9.223138 7.984153 8.341755 7.534629 44 H 8.640802 8.782598 7.721930 8.210859 7.429379 45 H 8.487019 8.585102 7.337502 7.601126 7.117246 46 H 3.351775 4.341369 4.044389 4.627778 4.618357 21 22 23 24 25 21 H 0.000000 22 H 1.765709 0.000000 23 H 2.442991 3.057642 0.000000 24 H 2.834220 2.416192 1.762647 0.000000 25 O 4.481946 4.010758 2.822404 2.643550 0.000000 26 H 5.149681 3.993110 5.169888 4.666241 3.563665 27 H 5.568422 4.767496 5.942440 5.852429 4.744880 28 H 7.146888 6.483117 6.509015 6.550339 4.369440 29 N 7.364445 6.267877 6.743675 6.239749 4.276544 30 C 7.157250 6.138579 6.131211 5.600526 3.420139 31 C 8.017770 6.820777 6.936562 6.095314 4.218359 32 C 8.880607 7.539300 8.119700 7.214568 5.501285 33 C 8.202183 6.877351 7.772171 6.998358 5.353773 34 H 7.713304 6.260134 7.549593 6.633740 5.380463 35 H 9.013219 7.718728 8.689054 7.997508 6.304148 36 H 9.236107 7.769325 8.583394 7.488462 6.084019 37 H 9.809580 8.536244 8.944362 8.143967 6.234176 38 H 7.481863 6.204147 6.430581 5.378073 3.878914 39 H 8.693883 7.608246 7.353608 6.598103 4.574697 40 O 6.609420 5.860002 5.300194 5.053311 2.562960 41 H 8.112197 7.019229 8.244718 7.854917 6.363775 42 H 7.806248 7.063170 7.917480 7.909195 6.279945 43 H 10.134418 9.244948 9.997717 9.842563 7.923633 44 H 9.779632 8.785695 9.313727 9.010599 6.926989 45 H 9.488353 8.783243 9.011222 9.045318 6.859490 46 H 5.292309 4.691051 3.793621 3.597739 1.025562 26 27 28 29 30 26 H 0.000000 27 H 1.755175 0.000000 28 H 2.963312 2.833457 0.000000 29 N 2.506505 3.333081 2.053299 0.000000 30 C 2.994980 4.154854 2.605334 1.346614 0.000000 31 C 4.002974 5.376153 4.039471 2.344347 1.515818 32 C 4.285316 5.453961 4.319137 2.364087 2.402537 33 C 3.209564 4.109819 3.397451 1.475960 2.346028 34 H 2.844246 3.876435 3.945916 2.119347 2.932990 35 H 3.891583 4.396451 3.630020 2.127732 3.199956 36 H 4.819099 6.092991 5.310189 3.286306 3.318072 37 H 5.121426 6.096059 4.565260 2.872021 2.939896 38 H 3.963908 5.554288 4.682290 2.983732 2.130351 39 H 4.960544 6.271457 4.572583 3.165719 2.158347 40 O 3.247100 4.276536 2.574829 2.294662 1.250987 41 H 3.198671 2.727825 3.054393 2.765494 4.101038 42 H 3.509066 2.313843 2.499672 3.414785 4.564936 43 H 5.357999 4.648141 3.716542 4.095348 5.278405 44 H 4.803643 4.676598 3.052387 2.856311 3.881906 45 H 4.990420 4.399044 2.523240 3.517130 4.410748 46 H 3.229929 4.398375 3.535004 3.412563 2.484730 31 32 33 34 35 31 C 0.000000 32 C 1.537837 0.000000 33 C 2.428032 1.542990 0.000000 34 H 2.968282 2.206680 1.098716 0.000000 35 H 3.342206 2.204341 1.090376 1.770516 0.000000 36 H 2.211294 1.091780 2.197523 2.425075 2.774693 37 H 2.171924 1.093948 2.170023 3.052857 2.379595 38 H 1.098526 2.206742 2.987758 3.155593 4.017926 39 H 1.092893 2.228153 3.350166 4.011950 4.121186 40 O 2.469103 3.618091 3.541839 4.042782 4.339133 41 H 4.926378 4.268559 2.754810 2.803454 2.349048 42 H 5.758301 5.455338 4.042700 4.240819 3.773745 43 H 6.093439 5.347506 4.203152 4.753732 3.389816 44 H 4.509423 3.775463 2.918489 3.761608 2.196272 45 H 5.453671 5.123884 4.178947 4.927547 3.705709 46 H 3.427210 4.702533 4.573128 4.761950 5.484504 36 37 38 39 40 36 H 0.000000 37 H 1.766373 0.000000 38 H 2.441769 3.052794 0.000000 39 H 2.837600 2.414160 1.760776 0.000000 40 O 4.504448 4.070230 2.846498 2.760161 0.000000 41 H 4.871780 4.601078 5.444954 5.801796 4.836028 42 H 6.239741 5.710802 6.324061 6.511939 4.888491 43 H 6.109632 5.150427 6.925220 6.655839 5.896920 44 H 4.631011 3.462715 5.435871 4.975170 4.643025 45 H 6.089668 4.905245 6.350487 5.851034 4.738171 46 H 5.398754 5.351006 3.309171 3.766666 1.539322 41 42 43 44 45 41 H 0.000000 42 H 1.747971 0.000000 43 H 2.499952 2.491214 0.000000 44 H 2.588895 3.085069 1.766786 0.000000 45 H 3.091351 2.492250 1.768432 1.765137 0.000000 46 H 5.681501 5.629580 7.076919 5.994992 5.965398 46 46 H 0.000000 Stoichiometry C15H27N2O2(1+) Framework group C1[X(C15H27N2O2)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.650331 2.487734 0.037836 2 6 0 -2.413367 2.130408 -0.794339 3 6 0 -1.514427 1.058941 -0.157020 4 6 0 -0.121749 0.930127 -0.850923 5 6 0 1.038861 0.934357 0.181351 6 6 0 1.571834 2.346667 0.473341 7 6 0 2.545439 2.426393 1.653535 8 1 0 2.847234 3.462698 1.831265 9 1 0 2.082816 2.052428 2.573842 10 1 0 3.458828 1.845431 1.480719 11 1 0 2.018536 2.774571 -0.433548 12 1 0 0.693496 2.967558 0.689528 13 1 0 0.657499 0.522214 1.115291 14 7 0 2.133382 0.019213 -0.231531 15 6 0 2.337438 -1.194030 0.243030 16 6 0 3.606496 -1.797017 -0.286925 17 6 0 3.921416 -0.909609 -1.506434 18 6 0 3.182824 0.410567 -1.208558 19 1 0 3.831413 1.163136 -0.750493 20 1 0 2.713058 0.851723 -2.091085 21 1 0 4.991214 -0.752827 -1.652683 22 1 0 3.522268 -1.366656 -2.416317 23 1 0 4.370827 -1.730120 0.498647 24 1 0 3.470625 -2.856684 -0.514967 25 8 0 1.610899 -1.856596 1.075503 26 1 0 -0.097856 0.004945 -1.437369 27 1 0 0.018679 1.751781 -1.562364 28 1 0 -1.349100 1.351949 0.886676 29 7 0 -2.185198 -0.258136 -0.074887 30 6 0 -1.734011 -1.221226 0.751102 31 6 0 -2.523134 -2.496933 0.533020 32 6 0 -3.697331 -2.053565 -0.355591 33 6 0 -3.187505 -0.764285 -1.032828 34 1 0 -2.711237 -0.964959 -2.002402 35 1 0 -3.981562 -0.034404 -1.193039 36 1 0 -3.995780 -2.807039 -1.087156 37 1 0 -4.569937 -1.822660 0.262442 38 1 0 -1.866818 -3.222836 0.033946 39 1 0 -2.815016 -2.937084 1.489830 40 8 0 -0.782261 -1.070831 1.548925 41 1 0 -2.696506 1.831990 -1.812096 42 1 0 -1.796977 3.029799 -0.911263 43 1 0 -4.235831 3.265708 -0.461284 44 1 0 -4.310667 1.629803 0.201851 45 1 0 -3.360138 2.869784 1.023222 46 1 0 0.669819 -1.519541 1.304720 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5330192 0.2564788 0.2056581 Standard basis: 6-31G(d) (6D, 7F) There are 339 symmetry adapted cartesian basis functions of A symmetry. There are 339 symmetry adapted basis functions of A symmetry. 339 basis functions, 640 primitive gaussians, 339 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1612.3171156465 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 339 RedAO= T EigKep= 2.36D-03 NBF= 339 NBsUse= 339 1.00D-06 EigRej= -1.00D+00 NBFU= 339 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134864/Gau-1891055.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 -0.000965 0.000838 0.001075 Ang= -0.19 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -847.647498100 A.U. after 10 cycles NFock= 10 Conv=0.97D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000084219 0.000068349 0.000071175 2 6 -0.000047557 -0.000066507 -0.000239185 3 6 -0.000111597 0.000010843 -0.000145380 4 6 0.000279701 0.000035120 -0.000028185 5 6 -0.000091571 -0.000300811 0.000014350 6 6 0.000084531 -0.000000833 0.000078397 7 6 -0.000062223 0.000070889 -0.000115157 8 1 -0.000016495 -0.000033067 0.000040381 9 1 0.000008591 0.000000788 0.000018268 10 1 0.000023740 0.000036122 0.000021734 11 1 -0.000031196 -0.000042389 -0.000007235 12 1 -0.000078916 -0.000043165 -0.000049257 13 1 0.000012568 -0.000059391 -0.000011452 14 7 0.000062681 0.000286677 -0.000213749 15 6 -0.000097329 -0.000063862 0.000582526 16 6 -0.000136906 0.000006914 0.000194755 17 6 0.000075639 -0.000134593 -0.000099591 18 6 0.000000631 0.000169380 0.000197340 19 1 0.000025579 -0.000047098 0.000036029 20 1 -0.000057911 -0.000029052 -0.000006429 21 1 -0.000026497 0.000006764 0.000086629 22 1 -0.000005665 0.000062055 -0.000023629 23 1 0.000033488 -0.000017709 0.000003268 24 1 0.000012172 0.000043750 -0.000059800 25 8 0.001537333 0.001072236 -0.000708773 26 1 -0.000044372 -0.000011364 -0.000038014 27 1 -0.000100478 0.000034984 0.000127865 28 1 -0.000017829 -0.000015231 0.000065097 29 7 0.000167319 -0.000410177 0.000322683 30 6 -0.000356552 0.000563775 -0.000504459 31 6 -0.000064508 0.000023932 0.000325811 32 6 -0.000023037 0.000103275 0.000145922 33 6 0.000041064 0.000116268 -0.000316793 34 1 0.000096265 0.000009256 0.000066942 35 1 -0.000077028 -0.000025217 0.000014297 36 1 -0.000021745 0.000058068 -0.000040833 37 1 -0.000017704 -0.000082436 -0.000020274 38 1 0.000029476 -0.000025409 -0.000067165 39 1 0.000064594 -0.000097257 -0.000090271 40 8 0.000880330 0.000301560 0.000058378 41 1 -0.000008849 0.000017638 0.000012340 42 1 -0.000011274 -0.000015891 0.000091038 43 1 -0.000041279 -0.000013034 -0.000000017 44 1 -0.000001662 0.000032805 -0.000023852 45 1 0.000012400 -0.000035581 -0.000001903 46 1 -0.001982145 -0.001561373 0.000236176 ------------------------------------------------------------------- Cartesian Forces: Max 0.001982145 RMS 0.000315089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001048080 RMS 0.000108091 Search for a local minimum. Step number 24 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 21 22 23 24 DE= -2.74D-05 DEPred=-1.41D-05 R= 1.94D+00 TightC=F SS= 1.41D+00 RLast= 2.79D-01 DXNew= 3.7484D+00 8.3818D-01 Trust test= 1.94D+00 RLast= 2.79D-01 DXMaxT set to 2.23D+00 ITU= 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 ITU= 0 0 1 0 Eigenvalues --- 0.00025 0.00248 0.00283 0.00289 0.00310 Eigenvalues --- 0.00425 0.00460 0.00519 0.00915 0.00996 Eigenvalues --- 0.01022 0.01142 0.01283 0.01542 0.01624 Eigenvalues --- 0.02067 0.03008 0.03161 0.03307 0.03502 Eigenvalues --- 0.03531 0.03559 0.03635 0.03733 0.03932 Eigenvalues --- 0.04497 0.04725 0.04743 0.04841 0.04904 Eigenvalues --- 0.04984 0.05079 0.05185 0.05215 0.05307 Eigenvalues --- 0.05310 0.05521 0.05529 0.05589 0.05669 Eigenvalues --- 0.05767 0.05847 0.06039 0.06255 0.06792 Eigenvalues --- 0.06864 0.06924 0.07059 0.07619 0.07868 Eigenvalues --- 0.08207 0.08371 0.08429 0.08469 0.08587 Eigenvalues --- 0.08616 0.08654 0.09051 0.09419 0.10036 Eigenvalues --- 0.10590 0.10965 0.11249 0.12447 0.12500 Eigenvalues --- 0.13872 0.15951 0.15989 0.15993 0.16032 Eigenvalues --- 0.16060 0.16098 0.17062 0.17964 0.18223 Eigenvalues --- 0.19360 0.21336 0.21825 0.22104 0.22286 Eigenvalues --- 0.22832 0.22987 0.23682 0.24905 0.25454 Eigenvalues --- 0.27276 0.27669 0.27844 0.27873 0.27971 Eigenvalues --- 0.28128 0.28278 0.28384 0.29088 0.29133 Eigenvalues --- 0.29867 0.30635 0.31878 0.31896 0.31910 Eigenvalues --- 0.31951 0.31981 0.31996 0.32007 0.32018 Eigenvalues --- 0.32032 0.32047 0.32050 0.32066 0.32086 Eigenvalues --- 0.32102 0.32119 0.32142 0.32164 0.32189 Eigenvalues --- 0.32221 0.32264 0.32276 0.32329 0.32545 Eigenvalues --- 0.32545 0.32971 0.35565 0.35956 0.36347 Eigenvalues --- 0.37103 0.38008 0.40921 0.45977 0.47149 Eigenvalues --- 0.79502 0.98498 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-4.38080454D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.66055 0.50780 -0.99194 -0.38019 0.16763 RFO-DIIS coefs: 0.04461 -0.00159 0.00709 -0.00891 -0.00505 Iteration 1 RMS(Cart)= 0.00606039 RMS(Int)= 0.00257735 Iteration 2 RMS(Cart)= 0.00044660 RMS(Int)= 0.00016779 Iteration 3 RMS(Cart)= 0.00001941 RMS(Int)= 0.00016773 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016773 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89707 -0.00008 0.00056 -0.00041 0.00015 2.89722 R2 2.06765 0.00004 -0.00013 0.00009 -0.00003 2.06762 R3 2.06922 0.00003 -0.00013 0.00007 -0.00006 2.06916 R4 2.07109 0.00004 -0.00003 0.00002 -0.00001 2.07108 R5 2.90447 0.00003 0.00145 -0.00080 0.00066 2.90513 R6 2.07444 0.00002 -0.00003 -0.00005 -0.00007 2.07437 R7 2.07226 0.00009 -0.00050 0.00038 -0.00012 2.07214 R8 2.95042 0.00010 -0.00096 0.00051 -0.00024 2.95018 R9 2.07224 -0.00000 -0.00000 -0.00012 -0.00012 2.07212 R10 2.79741 -0.00002 0.00020 -0.00007 0.00011 2.79752 R11 2.93524 0.00005 -0.00114 0.00084 -0.00029 2.93494 R12 2.07048 -0.00002 0.00006 -0.00004 0.00002 2.07050 R13 2.07094 0.00016 -0.00048 0.00041 -0.00008 2.07086 R14 2.90547 0.00002 0.00086 -0.00040 0.00046 2.90593 R15 2.05932 0.00004 0.00080 -0.00031 0.00048 2.05980 R16 2.80669 0.00028 -0.00055 0.00034 0.00001 2.80671 R17 2.89512 -0.00009 0.00030 -0.00016 0.00015 2.89527 R18 2.07448 -0.00000 -0.00007 -0.00001 -0.00008 2.07440 R19 2.07330 0.00010 -0.00040 0.00026 -0.00014 2.07316 R20 2.06715 0.00005 -0.00020 0.00015 -0.00005 2.06710 R21 2.07081 -0.00001 0.00004 -0.00006 -0.00002 2.07079 R22 2.07152 0.00005 -0.00023 0.00012 -0.00010 2.07142 R23 2.49187 0.00007 -0.00021 0.00035 0.00017 2.49204 R24 2.80869 0.00021 -0.00054 0.00024 -0.00030 2.80839 R25 2.83771 0.00008 -0.00002 0.00005 -0.00000 2.83770 R26 2.43464 0.00069 -0.00219 0.00093 -0.00139 2.43325 R27 2.91157 -0.00005 0.00080 -0.00048 0.00039 2.91196 R28 2.07509 0.00004 -0.00013 0.00004 -0.00009 2.07500 R29 2.06436 0.00006 -0.00016 0.00014 -0.00002 2.06434 R30 2.91356 -0.00004 0.00109 -0.00039 0.00070 2.91425 R31 2.06183 0.00007 -0.00015 0.00011 -0.00004 2.06179 R32 2.06672 0.00006 -0.00029 0.00016 -0.00013 2.06660 R33 2.06737 0.00006 -0.00023 0.00012 -0.00011 2.06726 R34 2.06504 0.00004 0.00005 -0.00002 0.00002 2.06507 R35 1.93803 0.00105 0.00775 -0.00286 0.00468 1.94271 R36 2.54473 -0.00011 -0.00026 -0.00020 -0.00050 2.54423 R37 2.78916 0.00020 -0.00133 0.00041 -0.00094 2.78822 R38 2.86448 -0.00017 0.00114 -0.00095 0.00018 2.86467 R39 2.36402 0.00035 -0.00030 0.00046 0.00016 2.36418 R40 2.90609 0.00000 -0.00021 0.00028 0.00008 2.90617 R41 2.07591 -0.00004 -0.00029 -0.00001 -0.00030 2.07561 R42 2.06527 0.00014 -0.00007 0.00018 0.00011 2.06538 R43 2.91583 -0.00010 0.00145 -0.00025 0.00121 2.91704 R44 2.06316 0.00007 0.00007 -0.00005 0.00002 2.06319 R45 2.06726 0.00007 -0.00050 0.00023 -0.00028 2.06699 R46 2.07627 0.00003 -0.00049 0.00025 -0.00024 2.07603 R47 2.06051 0.00007 -0.00003 0.00008 0.00004 2.06056 R48 2.90890 -0.00040 0.00283 -0.00526 -0.00262 2.90627 A1 1.92823 -0.00000 -0.00038 0.00011 -0.00027 1.92796 A2 1.96629 -0.00002 0.00084 -0.00037 0.00047 1.96677 A3 1.93441 0.00001 -0.00050 0.00027 -0.00023 1.93419 A4 1.87834 0.00000 0.00015 -0.00011 0.00004 1.87838 A5 1.87965 -0.00001 0.00008 -0.00007 0.00002 1.87967 A6 1.87353 0.00001 -0.00020 0.00016 -0.00004 1.87349 A7 1.99250 -0.00005 0.00130 -0.00079 0.00051 1.99300 A8 1.93747 0.00001 0.00017 0.00001 0.00018 1.93765 A9 1.89678 0.00005 -0.00164 0.00104 -0.00060 1.89619 A10 1.92387 0.00002 -0.00115 0.00067 -0.00047 1.92340 A11 1.86212 -0.00002 0.00064 -0.00060 0.00004 1.86216 A12 1.84324 -0.00001 0.00064 -0.00032 0.00032 1.84356 A13 1.97679 0.00014 -0.00213 0.00146 -0.00071 1.97608 A14 1.87189 -0.00005 0.00002 -0.00002 0.00005 1.87194 A15 1.95868 -0.00005 -0.00057 0.00040 -0.00023 1.95845 A16 1.88659 -0.00002 0.00099 -0.00047 0.00043 1.88702 A17 1.93418 -0.00010 0.00199 -0.00145 0.00075 1.93493 A18 1.82683 0.00008 -0.00015 -0.00001 -0.00025 1.82658 A19 1.95079 0.00024 0.00161 -0.00017 0.00091 1.95170 A20 1.90393 -0.00014 0.00089 -0.00086 0.00030 1.90423 A21 1.91874 -0.00001 -0.00169 0.00114 -0.00050 1.91824 A22 1.91955 -0.00002 -0.00051 0.00021 -0.00019 1.91936 A23 1.91097 -0.00011 -0.00013 -0.00032 -0.00024 1.91073 A24 1.85754 0.00002 -0.00028 0.00003 -0.00034 1.85721 A25 1.96896 0.00003 -0.00047 0.00024 -0.00032 1.96864 A26 1.88288 0.00007 0.00072 -0.00002 0.00049 1.88338 A27 1.94359 -0.00020 0.00160 -0.00136 0.00081 1.94440 A28 1.88174 -0.00006 -0.00125 0.00026 -0.00086 1.88088 A29 1.94263 0.00014 -0.00048 0.00072 -0.00013 1.94250 A30 1.83704 0.00002 -0.00016 0.00019 -0.00001 1.83703 A31 1.99807 -0.00007 -0.00027 0.00004 -0.00022 1.99785 A32 1.92008 0.00005 -0.00059 0.00022 -0.00038 1.91970 A33 1.85432 0.00001 0.00080 -0.00033 0.00048 1.85480 A34 1.93641 0.00000 0.00024 -0.00004 0.00020 1.93661 A35 1.90447 0.00004 -0.00062 0.00042 -0.00019 1.90428 A36 1.84207 -0.00003 0.00052 -0.00036 0.00016 1.84223 A37 1.92814 0.00001 -0.00060 0.00043 -0.00016 1.92798 A38 1.94004 0.00003 -0.00083 0.00049 -0.00033 1.93971 A39 1.96113 -0.00003 0.00048 -0.00034 0.00015 1.96127 A40 1.87897 -0.00001 0.00023 -0.00013 0.00009 1.87906 A41 1.87319 0.00000 0.00056 -0.00028 0.00028 1.87347 A42 1.87895 -0.00000 0.00022 -0.00021 0.00001 1.87896 A43 2.19064 0.00008 -0.00254 0.00075 -0.00177 2.18887 A44 2.14222 -0.00006 0.00213 -0.00063 0.00148 2.14371 A45 1.94935 -0.00002 0.00070 -0.00014 0.00049 1.94984 A46 1.95328 -0.00005 0.00035 -0.00022 0.00021 1.95349 A47 2.23756 -0.00005 -0.00214 0.00026 -0.00219 2.23536 A48 2.09221 0.00011 0.00178 -0.00002 0.00199 2.09420 A49 1.79342 0.00006 0.00049 -0.00010 0.00031 1.79374 A50 1.88736 -0.00002 -0.00036 0.00038 0.00005 1.88741 A51 1.93700 -0.00005 0.00023 -0.00039 -0.00013 1.93687 A52 1.97022 -0.00001 -0.00052 0.00041 -0.00001 1.97021 A53 2.00302 0.00000 0.00024 -0.00027 -0.00009 2.00293 A54 1.87026 0.00001 -0.00010 -0.00001 -0.00012 1.87014 A55 1.81557 0.00002 0.00048 0.00008 0.00058 1.81615 A56 1.97063 0.00003 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1.81212 A75 1.88647 0.00003 0.00042 0.00021 0.00067 1.88714 A76 1.93053 -0.00002 -0.00210 0.00019 -0.00190 1.92863 A77 1.96511 0.00000 0.00157 0.00010 0.00165 1.96676 A78 2.00212 0.00001 -0.00052 -0.00034 -0.00081 2.00131 A79 1.86625 -0.00001 -0.00060 0.00000 -0.00060 1.86565 A80 1.81546 -0.00003 0.00141 -0.00009 0.00124 1.81670 A81 1.97897 0.00001 -0.00099 0.00013 -0.00084 1.97814 A82 1.92139 0.00002 0.00101 -0.00020 0.00083 1.92222 A83 1.95291 0.00004 -0.00173 0.00044 -0.00127 1.95163 A84 1.91257 -0.00004 0.00096 -0.00033 0.00066 1.91323 A85 1.88197 0.00000 -0.00051 0.00002 -0.00050 1.88148 A86 1.79882 0.00006 0.00168 -0.00037 0.00124 1.80006 A87 1.91879 -0.00006 0.00068 -0.00053 0.00017 1.91896 A88 1.93944 -0.00003 -0.00044 0.00005 -0.00036 1.93908 A89 1.95836 -0.00002 -0.00012 0.00035 0.00024 1.95860 A90 1.96404 0.00001 -0.00123 0.00028 -0.00092 1.96313 A91 1.88417 0.00003 -0.00048 0.00018 -0.00031 1.88386 A92 2.19132 0.00011 -0.00154 -0.00136 -0.00407 2.18725 A93 3.06253 -0.00068 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-3.03513 D19 2.29336 -0.00000 -0.00164 0.00007 -0.00156 2.29180 D20 -1.86327 0.00004 -0.00060 -0.00037 -0.00099 -1.86427 D21 0.16744 -0.00001 -0.00138 -0.00019 -0.00151 0.16593 D22 0.22185 -0.00001 -0.00103 -0.00047 -0.00148 0.22037 D23 2.34840 0.00003 0.00000 -0.00091 -0.00092 2.34749 D24 -1.90407 -0.00003 -0.00077 -0.00073 -0.00143 -1.90551 D25 -1.77061 -0.00004 -0.00246 0.00058 -0.00182 -1.77243 D26 0.35595 0.00000 -0.00143 0.00014 -0.00126 0.35469 D27 2.38666 -0.00005 -0.00220 0.00032 -0.00177 2.38488 D28 -2.82729 0.00004 0.00656 0.00012 0.00664 -2.82065 D29 0.54813 0.00007 -0.00621 0.00502 -0.00121 0.54692 D30 1.22676 -0.00003 0.00825 -0.00098 0.00717 1.23393 D31 -1.68101 0.00000 -0.00452 0.00392 -0.00068 -1.68169 D32 -0.80299 0.00001 0.00622 0.00028 0.00645 -0.79654 D33 2.57243 0.00004 -0.00655 0.00518 -0.00141 2.57103 D34 -1.57687 -0.00002 0.00141 -0.00162 -0.00009 -1.57696 D35 0.49969 -0.00003 0.00005 -0.00117 -0.00103 0.49866 D36 2.50727 -0.00007 0.00114 -0.00168 -0.00031 2.50696 D37 2.58877 0.00000 -0.00046 -0.00055 -0.00094 2.58782 D38 -1.61785 -0.00001 -0.00182 -0.00010 -0.00188 -1.61974 D39 0.38972 -0.00005 -0.00073 -0.00062 -0.00117 0.38856 D40 0.55352 0.00005 0.00025 -0.00052 -0.00029 0.55323 D41 2.63008 0.00004 -0.00111 -0.00006 -0.00123 2.62885 D42 -1.64553 -0.00000 -0.00002 -0.00058 -0.00051 -1.64604 D43 2.96789 0.00009 -0.00464 0.00257 -0.00227 2.96562 D44 -1.12096 0.00007 -0.00501 0.00273 -0.00248 -1.12344 D45 0.86480 0.00007 -0.00427 0.00225 -0.00223 0.86258 D46 0.89066 0.00002 -0.00442 0.00228 -0.00212 0.88854 D47 3.08500 0.00001 -0.00479 0.00244 -0.00233 3.08266 D48 -1.21243 0.00001 -0.00405 0.00195 -0.00208 -1.21450 D49 -1.11574 -0.00005 -0.00324 0.00152 -0.00154 -1.11728 D50 1.07860 -0.00006 -0.00362 0.00168 -0.00175 1.07684 D51 3.06436 -0.00006 -0.00287 0.00119 -0.00150 3.06286 D52 -1.75751 -0.00000 0.00721 0.00066 0.00795 -1.74956 D53 1.43565 -0.00001 0.00046 0.00148 0.00216 1.43781 D54 2.31216 0.00001 0.00696 0.00084 0.00785 2.32001 D55 -0.77786 0.00000 0.00021 0.00166 0.00206 -0.77580 D56 0.27824 -0.00001 0.00877 0.00007 0.00894 0.28718 D57 -2.81178 -0.00001 0.00202 0.00088 0.00315 -2.80863 D58 -3.09694 -0.00001 -0.00215 0.00016 -0.00199 -3.09892 D59 -1.01214 0.00001 -0.00279 0.00060 -0.00220 -1.01433 D60 1.09489 0.00000 -0.00276 0.00044 -0.00232 1.09256 D61 1.00047 -0.00002 -0.00133 -0.00013 -0.00146 0.99900 D62 3.08527 -0.00000 -0.00198 0.00030 -0.00167 3.08359 D63 -1.09090 -0.00001 -0.00195 0.00015 -0.00180 -1.09270 D64 -1.02189 -0.00001 -0.00173 0.00007 -0.00166 -1.02355 D65 1.06291 0.00001 -0.00238 0.00051 -0.00187 1.06104 D66 -3.11325 0.00000 -0.00235 0.00035 -0.00200 -3.11525 D67 -3.04325 -0.00002 -0.00573 0.00022 -0.00523 -3.04848 D68 0.08028 0.00000 -0.00664 0.00132 -0.00492 0.07536 D69 0.05167 -0.00002 0.00045 -0.00053 0.00004 0.05171 D70 -3.10799 0.00000 -0.00046 0.00057 0.00035 -3.10764 D71 -2.97032 0.00001 0.00237 0.00056 0.00274 -2.96759 D72 1.21270 0.00001 0.00138 0.00092 0.00221 1.21491 D73 -0.85308 0.00003 0.00115 0.00102 0.00208 -0.85100 D74 0.21644 0.00000 -0.00342 0.00125 -0.00228 0.21417 D75 -1.88372 0.00001 -0.00441 0.00161 -0.00281 -1.88652 D76 2.33369 0.00003 -0.00464 0.00171 -0.00293 2.33075 D77 -0.29575 0.00002 0.00272 -0.00044 0.00219 -0.29357 D78 1.79142 0.00003 0.00221 0.00015 0.00236 1.79378 D79 -2.44510 0.00000 0.00201 0.00015 0.00217 -2.44293 D80 2.86221 -0.00000 0.00358 -0.00144 0.00195 2.86416 D81 -1.33380 0.00001 0.00307 -0.00085 0.00212 -1.33168 D82 0.71286 -0.00002 0.00287 -0.00086 0.00194 0.71480 D83 0.20978 -0.00015 -0.00113 -0.00531 -0.00584 0.20394 D84 -2.95114 -0.00012 -0.00212 -0.00414 -0.00553 -2.95667 D85 0.40319 0.00001 -0.00467 0.00126 -0.00339 0.39981 D86 2.52372 0.00000 -0.00512 0.00147 -0.00362 2.52009 D87 -1.65518 0.00000 -0.00502 0.00122 -0.00377 -1.65895 D88 -1.62544 -0.00000 -0.00429 0.00068 -0.00362 -1.62907 D89 0.49508 -0.00001 -0.00474 0.00088 -0.00386 0.49122 D90 2.59937 -0.00001 -0.00464 0.00064 -0.00401 2.59536 D91 2.50772 -0.00001 -0.00393 0.00057 -0.00338 2.50434 D92 -1.65494 -0.00001 -0.00437 0.00078 -0.00361 -1.65855 D93 0.44935 -0.00001 -0.00427 0.00053 -0.00376 0.44559 D94 -0.38087 0.00000 0.00494 -0.00151 0.00346 -0.37741 D95 1.67428 0.00001 0.00587 -0.00181 0.00404 1.67832 D96 -2.45299 0.00002 0.00518 -0.00150 0.00367 -2.44932 D97 -2.51338 -0.00003 0.00572 -0.00192 0.00383 -2.50955 D98 -0.45823 -0.00003 0.00665 -0.00222 0.00442 -0.45382 D99 1.69769 -0.00001 0.00597 -0.00191 0.00404 1.70173 D100 1.67711 -0.00001 0.00587 -0.00183 0.00407 1.68118 D101 -2.55093 -0.00001 0.00679 -0.00213 0.00465 -2.54628 D102 -0.39501 0.00000 0.00611 -0.00182 0.00427 -0.39073 D103 1.47214 0.00007 0.20698 0.00499 0.21195 1.68409 D104 -3.04744 0.00001 -0.00980 0.00308 -0.00669 -3.05413 D105 0.06702 0.00003 -0.00832 0.00244 -0.00597 0.06105 D106 -0.11196 -0.00000 0.00148 -0.00136 0.00015 -0.11181 D107 3.00250 0.00002 0.00296 -0.00199 0.00088 3.00337 D108 -2.99420 0.00002 0.00394 -0.00282 0.00108 -2.99312 D109 1.19816 0.00003 0.00283 -0.00277 0.00004 1.19821 D110 -0.88665 0.00005 0.00326 -0.00269 0.00055 -0.88611 D111 0.36328 -0.00000 -0.00762 0.00157 -0.00606 0.35722 D112 -1.72754 0.00001 -0.00873 0.00162 -0.00710 -1.73464 D113 2.47083 0.00003 -0.00830 0.00171 -0.00660 2.46423 D114 -0.19028 0.00003 0.00517 0.00056 0.00570 -0.18458 D115 1.89965 0.00004 0.00781 0.00071 0.00845 1.90810 D116 -2.34587 0.00004 0.00617 0.00094 0.00707 -2.33881 D117 2.97913 0.00001 0.00359 0.00123 0.00493 2.98406 D118 -1.21413 0.00002 0.00623 0.00137 0.00769 -1.20645 D119 0.82353 0.00002 0.00459 0.00161 0.00630 0.82983 D120 -1.72204 -0.00008 0.02373 -0.00484 0.01929 -1.70275 D121 1.38796 -0.00005 0.02548 -0.00558 0.02016 1.40812 D122 0.39514 -0.00003 -0.00965 0.00046 -0.00917 0.38597 D123 2.52064 0.00001 -0.01139 0.00101 -0.01038 2.51027 D124 -1.65267 0.00003 -0.01199 0.00099 -0.01099 -1.66366 D125 -1.64037 -0.00005 -0.01162 0.00023 -0.01137 -1.65174 D126 0.48513 -0.00002 -0.01337 0.00079 -0.01258 0.47255 D127 2.59501 0.00000 -0.01397 0.00076 -0.01319 2.58181 D128 2.50315 -0.00005 -0.01168 0.00041 -0.01126 2.49189 D129 -1.65453 -0.00002 -0.01342 0.00097 -0.01247 -1.66700 D130 0.45534 0.00000 -0.01403 0.00094 -0.01308 0.44226 D131 -0.45384 0.00001 0.01035 -0.00111 0.00923 -0.44461 D132 1.60947 -0.00003 0.01208 -0.00179 0.01028 1.61975 D133 -2.54451 0.00000 0.01046 -0.00109 0.00937 -2.53514 D134 -2.59657 -0.00001 0.01161 -0.00146 0.01017 -2.58640 D135 -0.53325 -0.00005 0.01335 -0.00213 0.01121 -0.52204 D136 1.59595 -0.00001 0.01172 -0.00143 0.01030 1.60625 D137 1.60007 -0.00001 0.01271 -0.00154 0.01117 1.61124 D138 -2.61980 -0.00005 0.01445 -0.00222 0.01221 -2.60759 D139 -0.49060 -0.00001 0.01282 -0.00152 0.01130 -0.47929 D140 -0.14658 -0.00010 -0.21419 0.00006 -0.21404 -0.36062 Item Value Threshold Converged? Maximum Force 0.001048 0.000450 NO RMS Force 0.000108 0.000300 YES Maximum Displacement 0.028847 0.001800 NO RMS Displacement 0.005980 0.001200 NO Predicted change in Energy=-2.327044D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.359852 -0.673858 0.726909 2 6 0 -0.024377 0.186806 1.950527 3 6 0 1.479109 0.436351 2.152113 4 6 0 1.820728 1.040524 3.550512 5 6 0 2.982145 0.275515 4.241893 6 6 0 2.490274 -0.886714 5.120515 7 6 0 3.600124 -1.814663 5.624994 8 1 0 3.175168 -2.639251 6.204650 9 1 0 4.161365 -2.249589 4.790335 10 1 0 4.316168 -1.295218 6.272296 11 1 0 1.892774 -0.498946 5.955756 12 1 0 1.791922 -1.464874 4.502783 13 1 0 3.618678 -0.143124 3.462362 14 7 0 3.858308 1.197900 5.008378 15 6 0 5.021220 1.664916 4.597796 16 6 0 5.709777 2.469637 5.662344 17 6 0 4.568154 2.773346 6.651767 18 6 0 3.533315 1.662178 6.382211 19 1 0 3.628200 0.819802 7.073672 20 1 0 2.500440 2.017781 6.412142 21 1 0 4.898009 2.777616 7.691752 22 1 0 4.133189 3.752850 6.434210 23 1 0 6.501737 1.848765 6.101684 24 1 0 6.191819 3.351961 5.235171 25 8 0 5.588409 1.490274 3.455097 26 1 0 2.087724 2.096245 3.429505 27 1 0 0.933853 1.017248 4.193791 28 1 0 1.984022 -0.533273 2.067006 29 7 0 2.060507 1.257947 1.066526 30 6 0 3.388740 1.287902 0.848446 31 6 0 3.709990 2.298224 -0.235089 32 6 0 2.333660 2.666309 -0.814140 33 6 0 1.342763 2.303555 0.312507 34 1 0 1.128463 3.158368 0.968454 35 1 0 0.393588 1.928863 -0.071738 36 1 0 2.252753 3.715989 -1.103337 37 1 0 2.122556 2.058536 -1.698703 38 1 0 4.214726 3.153544 0.234040 39 1 0 4.410584 1.873804 -0.958679 40 8 0 4.218915 0.597456 1.480324 41 1 0 -0.566444 1.140893 1.921391 42 1 0 -0.381539 -0.328505 2.850118 43 1 0 -1.440591 -0.827095 0.651697 44 1 0 -0.022878 -0.222550 -0.212076 45 1 0 0.111970 -1.660119 0.803168 46 1 0 5.048859 1.082787 2.680693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533143 0.000000 3 C 2.577896 1.537329 0.000000 4 C 3.958127 2.587121 1.561169 0.000000 5 C 4.942203 3.781191 2.579180 1.553106 0.000000 6 C 5.241402 4.186255 3.403581 2.574382 1.537754 7 C 6.401100 5.535756 4.650449 3.952444 2.581416 8 H 6.809168 6.026711 5.362742 4.734944 3.519308 9 H 6.279790 5.614354 4.622661 4.223812 2.840334 10 H 7.280286 6.301937 5.293689 4.369327 2.892983 11 H 5.696118 4.493059 3.938731 2.856634 2.173441 12 H 4.417359 3.541327 3.039434 2.680423 2.124535 13 H 4.857271 3.958074 2.574937 2.154395 1.090001 14 N 6.295024 5.044602 3.794575 2.510353 1.485246 15 C 7.029194 5.886501 4.476303 3.424882 2.492976 16 C 8.430924 7.202043 5.861274 4.650473 3.777807 17 C 8.442298 7.062803 5.937224 4.490969 3.816029 18 C 7.252328 5.871433 4.859645 3.367184 2.609135 19 H 7.643100 6.323655 5.383992 3.965896 2.955098 20 H 6.909997 5.443636 4.657455 3.099349 2.824448 21 H 9.384392 7.993988 6.917948 5.443989 4.672533 22 H 8.506259 7.078519 6.031556 4.584747 4.268843 23 H 9.073766 7.911028 6.543762 5.391992 4.280358 24 H 8.913812 7.710265 6.341582 5.223720 4.555560 25 O 6.892626 5.955345 4.437891 3.795630 2.981158 26 H 4.579097 3.208474 2.181145 1.095663 2.185182 27 H 4.068511 2.576833 2.191619 1.095854 2.178987 28 H 2.703584 2.136761 1.096517 2.168938 2.525970 29 N 3.115341 2.505103 1.480386 2.504986 3.449283 30 C 4.232637 3.751848 2.464016 3.133851 3.564510 31 C 5.130529 4.814613 3.760603 4.413830 4.966335 32 C 4.559227 4.399052 3.808100 4.685773 5.630267 33 C 3.454796 3.005463 2.624727 3.508330 4.715994 34 H 4.118177 3.335219 2.988876 3.410501 4.739450 35 H 2.824830 2.701669 2.889889 3.993316 5.295432 36 H 5.426441 5.192932 4.685350 5.385450 6.398466 37 H 4.417230 4.629209 4.227799 5.355530 6.261688 38 H 5.984872 5.451409 4.306477 4.603811 5.085784 39 H 5.664702 5.565817 4.509638 5.266356 5.625025 40 O 4.811338 4.288968 2.825560 3.198951 3.042945 41 H 2.182381 1.097709 2.175752 2.891833 4.327366 42 H 2.151221 1.096527 2.129372 2.686032 3.690021 43 H 1.094137 2.172698 3.517412 4.746296 5.802228 44 H 1.094954 2.201006 2.877413 4.376221 5.395932 45 H 1.095966 2.178568 2.843221 4.214407 4.879490 46 H 6.013088 5.203234 3.666114 3.343531 2.712995 6 7 8 9 10 6 C 0.000000 7 C 1.532109 0.000000 8 H 2.171593 1.093863 0.000000 9 H 2.181512 1.095814 1.767684 0.000000 10 H 2.197127 1.096148 1.764337 1.769462 0.000000 11 H 1.097724 2.180724 2.507466 3.093455 2.570425 12 H 1.097067 2.156689 2.487746 2.512514 3.087358 13 H 2.139087 2.733379 3.734634 2.548572 3.116013 14 N 2.495938 3.085840 4.076945 3.467646 2.832448 15 C 3.631768 3.896424 4.951338 4.012453 3.473246 16 C 4.682293 4.775694 5.728794 5.042725 4.060581 17 C 4.478656 4.800122 5.606830 5.372177 4.093985 18 C 3.029300 3.558969 4.319964 4.269712 3.061230 19 H 2.832295 3.006636 3.595204 3.862519 2.364067 20 H 3.178756 4.064053 4.710229 4.857919 3.780527 21 H 5.082889 5.200482 5.875551 5.850953 4.352168 22 H 5.094165 5.651211 6.467570 6.223536 5.053978 23 H 4.953521 4.697583 5.587393 4.898314 3.832812 24 H 5.628582 5.793344 6.777514 5.974779 5.117613 25 O 4.245248 4.425419 5.516951 4.219703 4.161030 26 H 3.452477 4.733151 5.595434 5.003811 4.954739 27 H 2.627990 4.144522 4.736774 4.630867 4.594316 28 H 3.115305 4.112545 4.793127 3.886269 4.868668 29 N 4.606419 5.708852 6.544535 5.530206 6.221471 30 C 4.877168 5.699649 6.645078 5.352503 6.078715 31 C 6.349333 7.160201 8.132339 6.792734 7.458306 32 C 6.918715 7.946413 8.838581 7.675722 8.357129 33 C 5.883157 7.090692 7.906098 6.980443 7.570428 34 H 5.954563 7.247310 8.075836 7.283631 7.624082 35 H 6.267619 7.533167 8.246083 7.436085 8.125767 36 H 7.744522 8.813283 9.728648 8.600366 9.152586 37 H 7.437166 8.415546 9.254198 8.051354 8.921682 38 H 6.570773 7.356847 8.383635 7.067993 7.500820 39 H 6.947275 7.589886 8.556120 7.079240 7.895480 40 O 4.294409 4.835236 5.821077 4.366367 5.153122 41 H 4.867145 6.309697 6.829015 6.486786 6.978890 42 H 3.703189 5.075652 5.407642 5.300282 5.891883 43 H 5.951939 7.149670 7.444758 7.108708 8.059190 44 H 5.932417 7.052117 7.565865 6.829414 7.875596 45 H 4.989386 5.953244 6.286326 5.713369 6.907952 46 H 4.046977 4.377551 5.457340 4.042644 4.369365 11 12 13 14 15 11 H 0.000000 12 H 1.747660 0.000000 13 H 3.053255 2.483251 0.000000 14 N 2.764080 3.408217 2.060566 0.000000 15 C 4.039001 4.498108 2.554475 1.318728 0.000000 16 C 4.844387 5.672261 4.004889 2.339428 1.501649 17 C 4.283688 5.503463 4.424885 2.384668 2.377537 18 C 2.746579 4.042666 3.433937 1.486134 2.323361 19 H 2.449599 3.898863 3.737496 2.112191 2.963897 20 H 2.628966 4.034418 3.823763 2.118151 3.125811 21 H 4.772942 6.149473 5.296710 3.282830 3.290264 22 H 4.829715 6.036272 4.926989 2.938763 2.918987 23 H 5.174513 5.976541 4.386988 2.933711 2.118351 24 H 5.816400 6.564859 4.688232 3.183816 2.150039 25 O 4.885490 4.923806 2.558883 2.343376 1.287620 26 H 3.626977 3.731084 2.712872 2.536696 3.186902 27 H 2.514537 2.644369 3.014919 3.041156 4.158036 28 H 3.889972 2.614917 2.184339 3.893787 4.523439 29 N 5.198017 4.392466 3.182912 4.332885 4.626156 30 C 5.613854 4.845800 2.988857 4.187317 4.106672 31 C 7.032282 6.347230 4.431666 5.359725 5.047492 32 C 7.486302 6.754985 5.275666 6.195360 6.124934 33 C 6.324776 5.653425 4.592125 5.440739 5.683538 34 H 6.231637 5.857135 4.829141 5.255138 5.527755 35 H 6.668770 5.865069 5.213847 6.192428 6.579452 36 H 8.229584 7.647371 6.132219 6.802326 6.661398 37 H 8.073676 7.140179 5.807089 6.981293 6.942844 38 H 7.174272 6.739580 4.652457 5.171642 4.680685 39 H 7.731669 6.916048 4.923486 6.030556 5.593829 40 O 5.161640 4.390759 2.199368 3.596906 3.391430 41 H 5.001292 4.360676 4.640963 5.395477 6.217695 42 H 3.853121 2.957460 4.051043 4.996429 6.018132 43 H 6.273121 5.068211 5.827852 7.152594 7.970998 44 H 6.464385 5.202573 5.173851 6.658410 7.220825 45 H 5.573935 4.067864 4.655061 6.315625 7.039588 46 H 4.815474 4.518653 2.039432 2.617017 2.003727 16 17 18 19 20 16 C 0.000000 17 C 1.540942 0.000000 18 C 2.430470 1.542156 0.000000 19 H 3.007784 2.208586 1.093946 0.000000 20 H 3.326592 2.214438 1.092786 1.773307 0.000000 21 H 2.207331 1.091051 2.195788 2.414016 2.821894 22 H 2.174406 1.093596 2.175653 3.044125 2.382608 23 H 1.098044 2.212733 2.987480 3.203239 4.016880 24 H 1.092399 2.231104 3.352418 4.045251 4.097752 25 O 2.417814 3.592478 3.580637 4.169657 4.307892 26 H 4.271330 4.122374 3.316115 4.157201 3.012078 27 H 5.203416 4.725852 3.458660 3.948697 2.894192 28 H 5.985413 6.215424 5.083435 5.440665 5.065053 29 N 5.992238 6.307111 5.530740 6.223780 5.417241 30 C 5.473329 6.105415 5.548292 6.247391 5.681242 31 C 6.229627 6.956362 6.650145 7.457239 6.762199 32 C 7.306278 7.793856 7.364437 8.203841 7.257241 33 C 6.907905 7.128118 6.484690 7.289589 6.215097 34 H 6.595104 6.654304 6.109883 6.999376 5.728612 35 H 7.837984 7.958999 7.182094 7.921465 6.818169 36 H 7.699276 8.148085 7.867110 8.783122 7.708935 37 H 8.198913 8.730535 8.212704 8.986433 8.119745 38 H 5.671807 6.438687 6.363058 7.250582 6.511350 39 H 6.773541 7.665043 7.396151 8.138900 7.615666 40 O 4.818405 5.621414 5.062824 5.628848 5.412329 41 H 7.426388 7.169760 6.081010 6.651627 5.508317 42 H 7.269274 6.969467 5.636008 5.935910 5.147706 43 H 9.332887 9.223287 7.985926 8.345458 7.537093 44 H 8.638288 8.784378 7.725499 8.215777 7.434143 45 H 8.485395 8.585995 7.339550 7.604809 7.119855 46 H 3.354163 4.342637 4.041510 4.624467 4.614365 21 22 23 24 25 21 H 0.000000 22 H 1.765628 0.000000 23 H 2.441929 3.057144 0.000000 24 H 2.835243 2.415857 1.762524 0.000000 25 O 4.481422 4.013980 2.822606 2.645495 0.000000 26 H 5.150603 3.994561 5.165781 4.656269 3.552837 27 H 5.572178 4.768517 5.944141 5.846500 4.736488 28 H 7.147802 6.485541 6.508646 6.545064 4.360407 29 N 7.365761 6.271570 6.739912 6.231391 4.266772 30 C 7.164354 6.150686 6.132033 5.600085 3.416742 31 C 8.029695 6.839195 6.939060 6.098654 4.218852 32 C 8.884732 7.547016 8.116025 7.207613 5.495711 33 C 8.204740 6.882019 7.767652 6.988929 5.344419 34 H 7.717330 6.265483 7.545673 6.624193 5.371876 35 H 9.015651 7.722623 8.684874 7.987989 6.294211 36 H 9.232091 7.768656 8.570456 7.471643 6.071222 37 H 9.818393 8.547375 8.948031 8.143123 6.236723 38 H 7.498378 6.229601 6.431339 5.381411 3.876685 39 H 8.711165 7.632992 7.363577 6.612225 4.584297 40 O 6.617862 5.874083 5.304151 5.057522 2.563663 41 H 8.113950 7.019573 8.242276 7.845004 6.352680 42 H 7.807883 7.062998 7.917870 7.902110 6.270107 43 H 10.135786 9.245560 9.997157 9.834959 7.914297 44 H 9.781954 8.789188 9.312599 9.004004 6.918704 45 H 9.489587 8.785163 9.011974 9.040363 6.851941 46 H 5.292061 4.696443 3.794833 3.602897 1.028038 26 27 28 29 30 26 H 0.000000 27 H 1.754932 0.000000 28 H 2.963363 2.833758 0.000000 29 N 2.507420 3.332727 2.053115 0.000000 30 C 3.001321 4.158252 2.602844 1.346351 0.000000 31 C 4.012704 5.381711 4.036828 2.344605 1.515916 32 C 4.288821 5.455111 4.319789 2.365375 2.403621 33 C 3.211483 4.109277 3.396627 1.475465 2.346232 34 H 2.846939 3.876218 3.945505 2.118944 2.936307 35 H 3.893176 4.395186 3.628473 2.127061 3.198203 36 H 4.816375 6.089521 5.308438 3.284392 3.315951 37 H 5.128465 6.100719 4.573536 2.879458 2.947044 38 H 3.981585 5.568440 4.682780 2.987806 2.130814 39 H 4.970042 6.274495 4.564755 3.162846 2.157115 40 O 3.253867 4.281444 2.572448 2.294821 1.251069 41 H 3.198705 2.725799 3.054326 2.765025 4.100768 42 H 3.508897 2.312307 2.500214 3.414911 4.564478 43 H 5.358278 4.646075 3.717177 4.095994 5.275828 44 H 4.805473 4.675906 3.052607 2.857829 3.878828 45 H 4.991145 4.397739 2.524213 3.518702 4.407959 46 H 3.218095 4.384865 3.518734 3.400951 2.480967 31 32 33 34 35 31 C 0.000000 32 C 1.537879 0.000000 33 C 2.429743 1.543632 0.000000 34 H 2.975339 2.207320 1.098589 0.000000 35 H 3.340903 2.204283 1.090400 1.770233 0.000000 36 H 2.210758 1.091791 2.197195 2.422248 2.777501 37 H 2.172455 1.093802 2.170961 3.051487 2.377637 38 H 1.098368 2.207825 2.996133 3.172445 4.024232 39 H 1.092953 2.227683 3.348451 4.016997 4.114116 40 O 2.468655 3.619240 3.542149 4.046130 4.337587 41 H 4.927241 4.268562 2.754154 2.801965 2.348429 42 H 5.758369 5.456005 4.042329 4.240170 3.772767 43 H 6.089539 5.347664 4.202746 4.752293 3.388639 44 H 4.504346 3.776408 2.919138 3.761628 2.195840 45 H 5.449055 5.125385 4.179272 4.927311 3.704802 46 H 3.430983 4.700394 4.564398 4.754924 5.473871 36 37 38 39 40 36 H 0.000000 37 H 1.765945 0.000000 38 H 2.440135 3.051510 0.000000 39 H 2.840916 2.411811 1.760304 0.000000 40 O 4.501815 4.078686 2.843735 2.759444 0.000000 41 H 4.871136 4.601941 5.455044 5.796789 4.836271 42 H 6.239169 5.714912 6.331996 6.505500 4.888549 43 H 6.112327 5.152403 6.928386 6.642620 5.894571 44 H 4.635184 3.466453 5.436388 4.960614 4.639982 45 H 6.092639 4.912251 6.350423 5.837019 4.735207 46 H 5.391738 5.356719 3.312088 3.778641 1.537934 41 42 43 44 45 41 H 0.000000 42 H 1.748099 0.000000 43 H 2.499846 2.490630 0.000000 44 H 2.589618 3.084946 1.766774 0.000000 45 H 3.091332 2.491335 1.768422 1.765080 0.000000 46 H 5.666705 5.613348 7.062396 5.982853 5.951598 46 46 H 0.000000 Stoichiometry C15H27N2O2(1+) Framework group C1[X(C15H27N2O2)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.644908 2.491837 0.033887 2 6 0 -2.407417 2.131967 -0.796558 3 6 0 -1.510709 1.058720 -0.158252 4 6 0 -0.117502 0.929238 -0.850683 5 6 0 1.042932 0.933720 0.181553 6 6 0 1.576089 2.346450 0.472459 7 6 0 2.547258 2.427235 1.654686 8 1 0 2.850801 3.463383 1.830173 9 1 0 2.081379 2.056887 2.574798 10 1 0 3.459625 1.843625 1.485784 11 1 0 2.025009 2.772229 -0.434283 12 1 0 0.697988 2.968492 0.685901 13 1 0 0.661518 0.523122 1.116451 14 7 0 2.137675 0.018043 -0.229576 15 6 0 2.334501 -1.197747 0.241761 16 6 0 3.600974 -1.806311 -0.287999 17 6 0 3.924867 -0.915408 -1.502860 18 6 0 3.190140 0.407131 -1.204010 19 1 0 3.840412 1.157032 -0.744105 20 1 0 2.723510 0.850739 -2.086988 21 1 0 4.995979 -0.762319 -1.643120 22 1 0 3.528561 -1.367412 -2.416418 23 1 0 4.363785 -1.748106 0.499676 24 1 0 3.458809 -2.864008 -0.521241 25 8 0 1.601664 -1.856356 1.070706 26 1 0 -0.093122 0.004054 -1.437127 27 1 0 0.023289 1.750643 -1.562279 28 1 0 -1.346739 1.350807 0.885850 29 7 0 -2.183783 -0.257346 -0.077729 30 6 0 -1.740069 -1.218757 0.753815 31 6 0 -2.535211 -2.491592 0.540180 32 6 0 -3.700881 -2.049955 -0.360509 33 6 0 -3.186273 -0.760926 -1.036069 34 1 0 -2.710256 -0.961597 -2.005624 35 1 0 -3.978685 -0.029175 -1.196056 36 1 0 -3.990597 -2.804782 -1.094205 37 1 0 -4.580409 -1.819896 0.247690 38 1 0 -1.879424 -3.226672 0.054367 39 1 0 -2.836876 -2.920038 1.499335 40 8 0 -0.790083 -1.070130 1.554198 41 1 0 -2.689531 1.833773 -1.814624 42 1 0 -1.789601 3.030439 -0.912421 43 1 0 -4.228201 3.270590 -0.466559 44 1 0 -4.307157 1.635410 0.197852 45 1 0 -3.355091 2.874081 1.019300 46 1 0 0.662385 -1.507910 1.301360 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5327455 0.2563414 0.2055602 Standard basis: 6-31G(d) (6D, 7F) There are 339 symmetry adapted cartesian basis functions of A symmetry. There are 339 symmetry adapted basis functions of A symmetry. 339 basis functions, 640 primitive gaussians, 339 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1612.0502721445 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 339 RedAO= T EigKep= 2.36D-03 NBF= 339 NBsUse= 339 1.00D-06 EigRej= -1.00D+00 NBFU= 339 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134864/Gau-1891055.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000292 0.000417 0.000824 Ang= 0.11 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -847.647528891 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000133764 0.000081343 0.000121753 2 6 0.000075478 -0.000069828 -0.000295278 3 6 -0.000311262 -0.000011381 -0.000235968 4 6 0.000287809 0.000238268 0.000006771 5 6 -0.000032709 -0.000630870 0.000107804 6 6 0.000225843 0.000053886 0.000043190 7 6 -0.000125523 0.000100625 -0.000156987 8 1 -0.000003339 -0.000052374 0.000054536 9 1 0.000024232 -0.000011628 0.000025845 10 1 0.000029154 0.000050735 0.000048085 11 1 -0.000044618 -0.000040623 0.000013039 12 1 -0.000109466 -0.000038002 -0.000081548 13 1 -0.000083143 -0.000025892 0.000023614 14 7 -0.000063084 0.000457993 -0.000264985 15 6 -0.000497209 -0.000102261 0.001108418 16 6 -0.000146054 -0.000081511 0.000192201 17 6 0.000071792 -0.000239966 -0.000164736 18 6 -0.000005010 0.000238542 0.000179719 19 1 0.000040990 -0.000074864 0.000049728 20 1 -0.000065469 -0.000046242 0.000002983 21 1 -0.000032607 0.000020275 0.000098793 22 1 -0.000006929 0.000083092 -0.000038935 23 1 0.000053273 -0.000017728 0.000002595 24 1 0.000015010 0.000063209 -0.000068273 25 8 0.000982017 0.000391424 -0.002100992 26 1 -0.000043232 -0.000006389 -0.000087797 27 1 -0.000099403 0.000045025 0.000168100 28 1 0.000017755 -0.000033249 0.000094838 29 7 0.000191794 -0.000649165 0.000405845 30 6 -0.000260936 0.000712125 -0.000549189 31 6 -0.000014167 -0.000162329 0.000377521 32 6 -0.000107669 0.000196584 0.000288673 33 6 -0.000028243 0.000231258 -0.000508266 34 1 0.000120775 0.000038301 0.000106617 35 1 -0.000098403 -0.000001373 0.000034614 36 1 -0.000019010 0.000039511 -0.000083344 37 1 -0.000021688 -0.000157090 -0.000023210 38 1 -0.000012536 0.000009078 -0.000028740 39 1 0.000079715 -0.000048147 -0.000109273 40 8 0.000895196 0.000222204 0.000403344 41 1 -0.000052124 0.000011934 0.000019082 42 1 -0.000014940 0.000005669 0.000144035 43 1 -0.000051258 -0.000019993 -0.000011188 44 1 0.000006828 0.000064338 -0.000027707 45 1 0.000009713 -0.000044972 -0.000010599 46 1 -0.000911109 -0.000789543 0.000725274 ------------------------------------------------------------------- Cartesian Forces: Max 0.002100992 RMS 0.000317171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001344172 RMS 0.000128328 Search for a local minimum. Step number 25 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 23 24 25 DE= -3.08D-05 DEPred=-2.33D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 3.09D-01 DXNew= 3.7484D+00 9.2623D-01 Trust test= 1.32D+00 RLast= 3.09D-01 DXMaxT set to 2.23D+00 ITU= 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 -1 1 ITU= 1 0 0 1 0 Eigenvalues --- 0.00018 0.00242 0.00283 0.00292 0.00310 Eigenvalues --- 0.00426 0.00455 0.00519 0.00913 0.00994 Eigenvalues --- 0.01023 0.01158 0.01302 0.01543 0.01617 Eigenvalues --- 0.02054 0.03009 0.03166 0.03293 0.03502 Eigenvalues --- 0.03529 0.03557 0.03634 0.03719 0.03882 Eigenvalues --- 0.04484 0.04726 0.04743 0.04835 0.04893 Eigenvalues --- 0.04967 0.05060 0.05180 0.05208 0.05306 Eigenvalues --- 0.05309 0.05523 0.05533 0.05590 0.05662 Eigenvalues --- 0.05770 0.05844 0.06037 0.06261 0.06751 Eigenvalues --- 0.06876 0.06919 0.07114 0.07662 0.07829 Eigenvalues --- 0.08210 0.08371 0.08446 0.08466 0.08593 Eigenvalues --- 0.08615 0.08653 0.08969 0.09434 0.09981 Eigenvalues --- 0.10473 0.10985 0.11223 0.12458 0.12504 Eigenvalues --- 0.13851 0.15962 0.15992 0.15999 0.16034 Eigenvalues --- 0.16060 0.16099 0.17047 0.18024 0.18249 Eigenvalues --- 0.19401 0.21315 0.21828 0.22108 0.22375 Eigenvalues --- 0.22852 0.22997 0.23682 0.24901 0.25726 Eigenvalues --- 0.27286 0.27736 0.27844 0.27887 0.27968 Eigenvalues --- 0.28147 0.28293 0.28435 0.29090 0.29126 Eigenvalues --- 0.29863 0.30843 0.31878 0.31896 0.31910 Eigenvalues --- 0.31954 0.31981 0.31996 0.32008 0.32019 Eigenvalues --- 0.32026 0.32044 0.32050 0.32066 0.32083 Eigenvalues --- 0.32102 0.32115 0.32142 0.32164 0.32186 Eigenvalues --- 0.32220 0.32266 0.32274 0.32325 0.32490 Eigenvalues --- 0.32546 0.33125 0.35475 0.35791 0.36253 Eigenvalues --- 0.37192 0.37967 0.42652 0.46252 0.47662 Eigenvalues --- 0.80240 1.02663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-2.77416882D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.39225 -0.11789 0.21545 -0.05448 -0.63135 RFO-DIIS coefs: 0.19603 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00521231 RMS(Int)= 0.00138307 Iteration 2 RMS(Cart)= 0.00048292 RMS(Int)= 0.00022531 Iteration 3 RMS(Cart)= 0.00001443 RMS(Int)= 0.00022529 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00022529 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89722 -0.00013 0.00040 -0.00038 0.00002 2.89724 R2 2.06762 0.00005 -0.00006 0.00004 -0.00002 2.06760 R3 2.06916 0.00005 -0.00010 0.00007 -0.00003 2.06913 R4 2.07108 0.00004 -0.00002 0.00002 0.00001 2.07108 R5 2.90513 -0.00010 0.00107 -0.00068 0.00039 2.90552 R6 2.07437 0.00004 -0.00006 0.00003 -0.00003 2.07434 R7 2.07214 0.00012 -0.00032 0.00028 -0.00004 2.07210 R8 2.95018 0.00008 -0.00056 0.00026 0.00003 2.95022 R9 2.07212 0.00003 0.00003 -0.00009 -0.00007 2.07205 R10 2.79752 -0.00005 -0.00002 -0.00008 -0.00012 2.79740 R11 2.93494 0.00006 -0.00106 0.00071 -0.00032 2.93463 R12 2.07050 -0.00001 0.00002 -0.00004 -0.00002 2.07049 R13 2.07086 0.00018 -0.00034 0.00037 0.00003 2.07090 R14 2.90593 -0.00008 0.00053 -0.00035 0.00019 2.90612 R15 2.05980 -0.00006 0.00072 -0.00038 0.00034 2.06014 R16 2.80671 0.00018 -0.00028 0.00020 0.00025 2.80696 R17 2.89527 -0.00012 0.00020 -0.00015 0.00004 2.89531 R18 2.07440 0.00002 -0.00009 0.00004 -0.00005 2.07435 R19 2.07316 0.00014 -0.00028 0.00024 -0.00005 2.07311 R20 2.06710 0.00007 -0.00014 0.00012 -0.00002 2.06708 R21 2.07079 -0.00000 0.00003 -0.00005 -0.00002 2.07077 R22 2.07142 0.00007 -0.00014 0.00009 -0.00005 2.07137 R23 2.49204 0.00009 -0.00066 0.00061 0.00000 2.49204 R24 2.80839 0.00017 -0.00027 0.00014 -0.00013 2.80826 R25 2.83770 0.00002 -0.00015 0.00002 -0.00018 2.83753 R26 2.43325 0.00134 -0.00135 0.00100 -0.00056 2.43269 R27 2.91196 -0.00008 0.00063 -0.00038 0.00033 2.91228 R28 2.07500 0.00005 -0.00012 0.00007 -0.00005 2.07496 R29 2.06434 0.00008 -0.00007 0.00010 0.00003 2.06437 R30 2.91425 -0.00011 0.00079 -0.00035 0.00044 2.91469 R31 2.06179 0.00008 -0.00007 0.00005 -0.00002 2.06177 R32 2.06660 0.00008 -0.00021 0.00014 -0.00007 2.06653 R33 2.06726 0.00009 -0.00021 0.00016 -0.00005 2.06721 R34 2.06507 0.00005 0.00001 0.00002 0.00002 2.06509 R35 1.94271 -0.00038 0.00190 -0.00022 0.00136 1.94407 R36 2.54423 0.00007 0.00009 -0.00003 -0.00002 2.54422 R37 2.78822 0.00035 -0.00117 0.00069 -0.00049 2.78773 R38 2.86467 -0.00026 0.00096 -0.00093 0.00002 2.86469 R39 2.36418 0.00042 -0.00062 0.00077 0.00013 2.36430 R40 2.90617 0.00006 -0.00018 0.00028 0.00013 2.90630 R41 2.07561 -0.00001 -0.00020 -0.00006 -0.00026 2.07536 R42 2.06538 0.00014 -0.00004 0.00018 0.00014 2.06553 R43 2.91704 -0.00020 0.00117 -0.00050 0.00070 2.91774 R44 2.06319 0.00006 0.00008 -0.00005 0.00003 2.06321 R45 2.06699 0.00011 -0.00036 0.00021 -0.00015 2.06684 R46 2.07603 0.00007 -0.00031 0.00017 -0.00013 2.07590 R47 2.06056 0.00007 -0.00002 0.00008 0.00006 2.06062 R48 2.90627 -0.00061 0.00577 -0.00527 0.00019 2.90646 A1 1.92796 0.00002 -0.00016 0.00000 -0.00016 1.92780 A2 1.96677 -0.00006 0.00052 -0.00033 0.00019 1.96696 A3 1.93419 0.00004 -0.00037 0.00031 -0.00006 1.93413 A4 1.87838 0.00001 0.00008 -0.00005 0.00003 1.87841 A5 1.87967 -0.00002 0.00004 -0.00003 0.00001 1.87968 A6 1.87349 0.00002 -0.00012 0.00011 -0.00001 1.87348 A7 1.99300 -0.00015 0.00097 -0.00077 0.00020 1.99321 A8 1.93765 0.00001 0.00005 0.00008 0.00013 1.93778 A9 1.89619 0.00011 -0.00117 0.00092 -0.00025 1.89594 A10 1.92340 0.00009 -0.00082 0.00058 -0.00023 1.92317 A11 1.86216 -0.00001 0.00055 -0.00055 -0.00001 1.86215 A12 1.84356 -0.00004 0.00039 -0.00024 0.00015 1.84370 A13 1.97608 0.00022 -0.00157 0.00132 -0.00033 1.97575 A14 1.87194 -0.00007 -0.00015 0.00015 0.00008 1.87202 A15 1.95845 -0.00003 -0.00008 0.00017 -0.00000 1.95845 A16 1.88702 -0.00004 0.00050 -0.00031 0.00009 1.88711 A17 1.93493 -0.00020 0.00176 -0.00165 0.00040 1.93533 A18 1.82658 0.00011 -0.00042 0.00029 -0.00023 1.82635 A19 1.95170 0.00003 0.00084 -0.00063 -0.00041 1.95129 A20 1.90423 -0.00013 0.00089 -0.00100 0.00024 1.90447 A21 1.91824 0.00011 -0.00101 0.00118 0.00021 1.91845 A22 1.91936 0.00008 -0.00063 0.00054 0.00005 1.91940 A23 1.91073 -0.00008 0.00001 -0.00006 0.00020 1.91093 A24 1.85721 -0.00000 -0.00017 -0.00001 -0.00028 1.85693 A25 1.96864 0.00013 -0.00030 0.00043 -0.00001 1.96864 A26 1.88338 0.00005 0.00032 0.00007 0.00012 1.88349 A27 1.94440 -0.00033 0.00129 -0.00159 0.00049 1.94488 A28 1.88088 -0.00009 -0.00080 0.00006 -0.00056 1.88031 A29 1.94250 0.00018 -0.00033 0.00070 -0.00015 1.94235 A30 1.83703 0.00006 -0.00023 0.00036 0.00009 1.83712 A31 1.99785 -0.00005 -0.00027 0.00015 -0.00012 1.99772 A32 1.91970 0.00005 -0.00038 0.00016 -0.00022 1.91948 A33 1.85480 -0.00002 0.00074 -0.00053 0.00021 1.85500 A34 1.93661 -0.00002 0.00018 -0.00001 0.00016 1.93677 A35 1.90428 0.00006 -0.00052 0.00046 -0.00006 1.90422 A36 1.84223 -0.00003 0.00032 -0.00027 0.00005 1.84228 A37 1.92798 0.00003 -0.00039 0.00029 -0.00010 1.92788 A38 1.93971 0.00006 -0.00068 0.00053 -0.00015 1.93956 A39 1.96127 -0.00005 0.00039 -0.00032 0.00007 1.96134 A40 1.87906 -0.00003 0.00016 -0.00010 0.00006 1.87912 A41 1.87347 -0.00001 0.00045 -0.00030 0.00015 1.87362 A42 1.87896 -0.00001 0.00011 -0.00012 -0.00001 1.87895 A43 2.18887 0.00009 -0.00216 0.00077 -0.00134 2.18753 A44 2.14371 -0.00009 0.00202 -0.00086 0.00114 2.14485 A45 1.94984 0.00000 0.00042 0.00001 0.00033 1.95017 A46 1.95349 -0.00008 0.00058 -0.00041 0.00030 1.95379 A47 2.23536 0.00010 -0.00204 0.00073 -0.00179 2.23358 A48 2.09420 -0.00002 0.00145 -0.00031 0.00149 2.09570 A49 1.79374 0.00006 0.00036 -0.00019 0.00006 1.79380 A50 1.88741 -0.00001 -0.00025 0.00040 0.00018 1.88759 A51 1.93687 -0.00005 0.00029 -0.00056 -0.00022 1.93666 A52 1.97021 0.00001 -0.00038 0.00054 0.00030 1.97051 A53 2.00293 -0.00001 0.00008 -0.00018 -0.00019 2.00275 A54 1.87014 0.00001 -0.00009 0.00000 -0.00011 1.87003 A55 1.81615 0.00006 0.00039 0.00013 0.00055 1.81670 A56 1.97015 0.00002 -0.00057 0.00026 -0.00032 1.96983 A57 1.92140 -0.00004 0.00042 -0.00029 0.00012 1.92152 A58 1.95228 -0.00004 -0.00014 -0.00015 -0.00029 1.95199 A59 1.92164 0.00000 -0.00018 0.00019 -0.00000 1.92164 A60 1.88217 0.00000 0.00008 -0.00013 -0.00004 1.88213 A61 1.81310 -0.00004 0.00038 -0.00040 0.00000 1.81310 A62 1.90158 0.00002 0.00034 -0.00017 0.00017 1.90175 A63 1.91099 -0.00002 -0.00006 0.00010 0.00002 1.91102 A64 1.96725 -0.00001 0.00043 -0.00020 0.00011 1.96735 A65 1.97685 0.00006 -0.00109 0.00073 -0.00025 1.97661 A66 1.89151 -0.00001 0.00005 -0.00009 -0.00004 1.89147 A67 2.08412 -0.00028 -0.00080 -0.00113 -0.00366 2.08046 A68 2.11598 0.00037 -0.00063 0.00091 0.00003 2.11601 A69 2.18585 -0.00016 0.00117 -0.00121 0.00010 2.18596 A70 1.96207 -0.00022 0.00115 -0.00050 0.00065 1.96271 A71 1.91736 0.00014 -0.00018 0.00036 0.00019 1.91756 A72 2.16585 -0.00007 0.00107 -0.00021 0.00066 2.16651 A73 2.19963 -0.00007 -0.00085 -0.00017 -0.00084 2.19880 A74 1.81212 0.00003 0.00106 -0.00026 0.00074 1.81286 A75 1.88714 0.00003 0.00016 0.00043 0.00062 1.88776 A76 1.92863 -0.00002 -0.00136 -0.00008 -0.00144 1.92719 A77 1.96676 -0.00005 0.00112 0.00008 0.00119 1.96795 A78 2.00131 0.00000 -0.00049 -0.00017 -0.00062 2.00069 A79 1.86565 0.00001 -0.00048 0.00004 -0.00045 1.86520 A80 1.81670 0.00002 0.00096 -0.00011 0.00081 1.81751 A81 1.97814 -0.00000 -0.00069 0.00022 -0.00046 1.97767 A82 1.92222 -0.00001 0.00073 -0.00021 0.00053 1.92275 A83 1.95163 0.00003 -0.00119 0.00037 -0.00082 1.95081 A84 1.91323 -0.00005 0.00074 -0.00044 0.00032 1.91355 A85 1.88148 0.00002 -0.00045 0.00013 -0.00032 1.88115 A86 1.80006 0.00004 0.00112 -0.00040 0.00068 1.80074 A87 1.91896 -0.00006 0.00061 -0.00052 0.00010 1.91906 A88 1.93908 -0.00002 -0.00024 0.00014 -0.00010 1.93899 A89 1.95860 -0.00002 -0.00002 0.00013 0.00008 1.95868 A90 1.96313 0.00003 -0.00101 0.00044 -0.00053 1.96259 A91 1.88386 0.00003 -0.00038 0.00018 -0.00021 1.88365 A92 2.18725 0.00016 -0.00089 -0.00089 -0.00336 2.18390 A93 3.05503 -0.00067 -0.00357 -0.00301 -0.00781 3.04721 D1 3.12434 -0.00001 0.00149 -0.00161 -0.00012 3.12422 D2 -0.97154 0.00000 0.00120 -0.00136 -0.00017 -0.97171 D3 1.04842 0.00002 0.00101 -0.00107 -0.00006 1.04836 D4 -1.05721 -0.00003 0.00184 -0.00191 -0.00007 -1.05727 D5 1.13010 -0.00002 0.00154 -0.00166 -0.00011 1.12998 D6 -3.13312 0.00000 0.00135 -0.00136 -0.00001 -3.13313 D7 1.04256 -0.00002 0.00179 -0.00178 0.00001 1.04257 D8 -3.05333 -0.00001 0.00149 -0.00153 -0.00004 -3.05336 D9 -1.03336 0.00001 0.00130 -0.00123 0.00007 -1.03329 D10 -2.92368 -0.00008 0.00100 -0.00156 -0.00044 -2.92412 D11 -0.84355 -0.00005 0.00059 -0.00106 -0.00047 -0.84402 D12 1.15297 0.00003 -0.00004 -0.00053 -0.00071 1.15226 D13 1.16470 -0.00006 0.00085 -0.00155 -0.00058 1.16412 D14 -3.03836 -0.00002 0.00044 -0.00105 -0.00061 -3.03897 D15 -1.04184 0.00006 -0.00019 -0.00053 -0.00085 -1.04269 D16 -0.82859 -0.00004 0.00050 -0.00126 -0.00064 -0.82923 D17 1.25153 -0.00000 0.00009 -0.00076 -0.00067 1.25087 D18 -3.03513 0.00007 -0.00054 -0.00023 -0.00090 -3.03603 D19 2.29180 -0.00002 -0.00293 -0.00065 -0.00357 2.28823 D20 -1.86427 0.00002 -0.00255 -0.00105 -0.00362 -1.86789 D21 0.16593 -0.00001 -0.00281 -0.00097 -0.00369 0.16223 D22 0.22037 -0.00004 -0.00213 -0.00143 -0.00353 0.21684 D23 2.34749 -0.00001 -0.00174 -0.00183 -0.00358 2.34391 D24 -1.90551 -0.00003 -0.00200 -0.00175 -0.00365 -1.90916 D25 -1.77243 -0.00004 -0.00284 -0.00072 -0.00351 -1.77594 D26 0.35469 -0.00001 -0.00246 -0.00113 -0.00356 0.35113 D27 2.38488 -0.00003 -0.00272 -0.00105 -0.00364 2.38125 D28 -2.82065 0.00004 0.00486 -0.00030 0.00451 -2.81614 D29 0.54692 0.00010 -0.00453 0.00440 -0.00014 0.54678 D30 1.23393 -0.00007 0.00560 -0.00087 0.00464 1.23857 D31 -1.68169 -0.00001 -0.00378 0.00383 -0.00002 -1.68170 D32 -0.79654 0.00001 0.00440 0.00013 0.00447 -0.79207 D33 2.57103 0.00007 -0.00499 0.00483 -0.00019 2.57084 D34 -1.57696 -0.00006 0.00302 -0.00112 0.00207 -1.57489 D35 0.49866 -0.00006 0.00205 -0.00074 0.00144 0.50010 D36 2.50696 -0.00014 0.00266 -0.00113 0.00188 2.50883 D37 2.58782 0.00003 0.00174 0.00019 0.00201 2.58983 D38 -1.61974 0.00003 0.00078 0.00056 0.00138 -1.61836 D39 0.38856 -0.00005 0.00139 0.00018 0.00182 0.39037 D40 0.55323 0.00004 0.00230 -0.00008 0.00220 0.55543 D41 2.62885 0.00004 0.00134 0.00030 0.00157 2.63042 D42 -1.64604 -0.00004 0.00195 -0.00009 0.00201 -1.64403 D43 2.96562 0.00013 -0.00363 0.00166 -0.00226 2.96336 D44 -1.12344 0.00010 -0.00392 0.00188 -0.00231 -1.12575 D45 0.86258 0.00009 -0.00334 0.00137 -0.00225 0.86033 D46 0.88854 0.00005 -0.00333 0.00127 -0.00203 0.88651 D47 3.08266 0.00003 -0.00361 0.00150 -0.00208 3.08058 D48 -1.21450 0.00001 -0.00303 0.00098 -0.00202 -1.21652 D49 -1.11728 -0.00007 -0.00241 0.00043 -0.00173 -1.11901 D50 1.07684 -0.00009 -0.00269 0.00066 -0.00178 1.07506 D51 3.06286 -0.00010 -0.00211 0.00014 -0.00172 3.06114 D52 -1.74956 0.00005 0.00835 -0.00069 0.00775 -1.74181 D53 1.43781 0.00006 0.00149 0.00171 0.00349 1.44130 D54 2.32001 -0.00001 0.00800 -0.00057 0.00750 2.32750 D55 -0.77580 0.00001 0.00114 0.00182 0.00323 -0.77258 D56 0.28718 -0.00003 0.00925 -0.00120 0.00819 0.29537 D57 -2.80863 -0.00001 0.00239 0.00120 0.00392 -2.80471 D58 -3.09892 -0.00001 -0.00208 0.00068 -0.00140 -3.10033 D59 -1.01433 0.00002 -0.00258 0.00108 -0.00150 -1.01583 D60 1.09256 0.00002 -0.00265 0.00108 -0.00157 1.09100 D61 0.99900 -0.00002 -0.00150 0.00036 -0.00114 0.99786 D62 3.08359 0.00000 -0.00200 0.00076 -0.00124 3.08235 D63 -1.09270 -0.00000 -0.00206 0.00076 -0.00131 -1.09400 D64 -1.02355 -0.00002 -0.00168 0.00042 -0.00126 -1.02481 D65 1.06104 0.00001 -0.00218 0.00082 -0.00136 1.05968 D66 -3.11525 0.00001 -0.00225 0.00082 -0.00143 -3.11668 D67 -3.04848 0.00001 -0.00621 0.00238 -0.00346 -3.05193 D68 0.07536 0.00004 -0.00647 0.00309 -0.00286 0.07251 D69 0.05171 -0.00001 0.00005 0.00019 0.00042 0.05213 D70 -3.10764 0.00003 -0.00021 0.00090 0.00103 -3.10661 D71 -2.96759 -0.00002 0.00320 -0.00120 0.00174 -2.96584 D72 1.21491 0.00001 0.00233 -0.00066 0.00153 1.21644 D73 -0.85100 0.00002 0.00211 -0.00051 0.00147 -0.84953 D74 0.21417 -0.00001 -0.00271 0.00088 -0.00196 0.21220 D75 -1.88652 0.00002 -0.00359 0.00142 -0.00217 -1.88869 D76 2.33075 0.00003 -0.00381 0.00157 -0.00224 2.32852 D77 -0.29357 0.00001 0.00263 -0.00120 0.00131 -0.29226 D78 1.79378 0.00004 0.00227 -0.00050 0.00176 1.79554 D79 -2.44293 0.00001 0.00217 -0.00058 0.00161 -2.44133 D80 2.86416 -0.00002 0.00290 -0.00186 0.00080 2.86496 D81 -1.33168 0.00001 0.00254 -0.00116 0.00125 -1.33043 D82 0.71480 -0.00002 0.00244 -0.00123 0.00110 0.71589 D83 0.20394 -0.00021 -0.00322 -0.00394 -0.00631 0.19763 D84 -2.95667 -0.00017 -0.00351 -0.00318 -0.00568 -2.96235 D85 0.39981 0.00002 -0.00419 0.00179 -0.00236 0.39744 D86 2.52009 0.00002 -0.00442 0.00184 -0.00254 2.51755 D87 -1.65895 0.00001 -0.00439 0.00165 -0.00272 -1.66167 D88 -1.62907 -0.00000 -0.00392 0.00119 -0.00275 -1.63181 D89 0.49122 -0.00000 -0.00415 0.00123 -0.00292 0.48830 D90 2.59536 -0.00002 -0.00413 0.00104 -0.00310 2.59227 D91 2.50434 -0.00001 -0.00355 0.00089 -0.00269 2.50165 D92 -1.65855 -0.00001 -0.00377 0.00093 -0.00287 -1.66142 D93 0.44559 -0.00002 -0.00375 0.00074 -0.00305 0.44254 D94 -0.37741 0.00000 0.00422 -0.00164 0.00261 -0.37480 D95 1.67832 -0.00000 0.00507 -0.00218 0.00287 1.68119 D96 -2.44932 0.00001 0.00462 -0.00189 0.00271 -2.44661 D97 -2.50955 -0.00003 0.00473 -0.00195 0.00281 -2.50674 D98 -0.45382 -0.00004 0.00558 -0.00249 0.00307 -0.45075 D99 1.70173 -0.00002 0.00513 -0.00220 0.00291 1.70464 D100 1.68118 -0.00001 0.00484 -0.00182 0.00305 1.68423 D101 -2.54628 -0.00002 0.00569 -0.00236 0.00331 -2.54296 D102 -0.39073 -0.00000 0.00524 -0.00207 0.00315 -0.38758 D103 1.68409 -0.00001 0.18617 0.00261 0.18882 1.87291 D104 -3.05413 0.00005 -0.00835 0.00358 -0.00470 -3.05883 D105 0.06105 0.00008 -0.00687 0.00293 -0.00403 0.05702 D106 -0.11181 -0.00001 -0.00003 -0.00068 -0.00065 -0.11246 D107 3.00337 0.00002 0.00145 -0.00133 0.00002 3.00339 D108 -2.99312 0.00001 0.00366 -0.00264 0.00096 -2.99216 D109 1.19821 0.00004 0.00278 -0.00232 0.00043 1.19863 D110 -0.88611 0.00006 0.00301 -0.00229 0.00068 -0.88542 D111 0.35722 0.00000 -0.00478 0.00152 -0.00328 0.35394 D112 -1.73464 0.00003 -0.00566 0.00185 -0.00381 -1.73845 D113 2.46423 0.00005 -0.00543 0.00188 -0.00355 2.46068 D114 -0.18458 0.00005 0.00470 -0.00041 0.00422 -0.18035 D115 1.90810 0.00002 0.00661 -0.00026 0.00628 1.91438 D116 -2.33881 0.00004 0.00536 -0.00000 0.00529 -2.33351 D117 2.98406 0.00002 0.00314 0.00025 0.00351 2.98757 D118 -1.20645 -0.00001 0.00505 0.00041 0.00556 -1.20088 D119 0.82983 0.00001 0.00380 0.00067 0.00458 0.83441 D120 -1.70275 -0.00009 0.02047 -0.00320 0.01789 -1.68486 D121 1.40812 -0.00005 0.02221 -0.00395 0.01869 1.42682 D122 0.38597 -0.00001 -0.00746 0.00140 -0.00602 0.37995 D123 2.51027 0.00003 -0.00866 0.00190 -0.00675 2.50352 D124 -1.66366 0.00004 -0.00918 0.00207 -0.00710 -1.67076 D125 -1.65174 -0.00004 -0.00881 0.00100 -0.00778 -1.65952 D126 0.47255 0.00000 -0.01001 0.00150 -0.00851 0.46405 D127 2.58181 0.00002 -0.01054 0.00168 -0.00885 2.57296 D128 2.49189 -0.00002 -0.00869 0.00102 -0.00764 2.48425 D129 -1.66700 0.00003 -0.00989 0.00153 -0.00837 -1.67537 D130 0.44226 0.00004 -0.01041 0.00170 -0.00871 0.43355 D131 -0.44461 0.00001 0.00742 -0.00171 0.00571 -0.43890 D132 1.61975 -0.00005 0.00880 -0.00250 0.00628 1.62603 D133 -2.53514 -0.00000 0.00753 -0.00185 0.00567 -2.52947 D134 -2.58640 -0.00001 0.00830 -0.00210 0.00621 -2.58019 D135 -0.52204 -0.00007 0.00967 -0.00290 0.00677 -0.51526 D136 1.60625 -0.00003 0.00841 -0.00225 0.00617 1.61242 D137 1.61124 -0.00002 0.00912 -0.00221 0.00692 1.61815 D138 -2.60759 -0.00007 0.01050 -0.00301 0.00748 -2.60010 D139 -0.47929 -0.00003 0.00924 -0.00236 0.00688 -0.47242 D140 -0.36062 -0.00011 -0.18948 -0.00119 -0.19044 -0.55106 Item Value Threshold Converged? Maximum Force 0.001344 0.000450 NO RMS Force 0.000128 0.000300 YES Maximum Displacement 0.027957 0.001800 NO RMS Displacement 0.005367 0.001200 NO Predicted change in Energy=-1.135561D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.356195 -0.674582 0.728132 2 6 0 -0.021009 0.186461 1.951576 3 6 0 1.482420 0.438232 2.152379 4 6 0 1.823357 1.043377 3.550545 5 6 0 2.982579 0.276890 4.243592 6 6 0 2.487866 -0.885591 5.120456 7 6 0 3.595668 -1.816628 5.623814 8 1 0 3.168867 -2.640329 6.203356 9 1 0 4.155084 -2.252615 4.788498 10 1 0 4.313579 -1.299357 6.270741 11 1 0 1.891090 -0.497488 5.956026 12 1 0 1.788396 -1.461448 4.501882 13 1 0 3.620091 -0.142434 3.464977 14 7 0 3.858712 1.197479 5.012527 15 6 0 5.018994 1.668866 4.599504 16 6 0 5.708322 2.473898 5.663184 17 6 0 4.569169 2.770958 6.657730 18 6 0 3.535453 1.658516 6.387787 19 1 0 3.632644 0.815015 7.077509 20 1 0 2.502150 2.012694 6.420217 21 1 0 4.902786 2.771661 7.696512 22 1 0 4.131287 3.750366 6.445852 23 1 0 6.504718 1.855525 6.097942 24 1 0 6.184925 3.359184 5.235996 25 8 0 5.581319 1.497271 3.454275 26 1 0 2.092337 2.098519 3.428960 27 1 0 0.935741 1.022490 4.192914 28 1 0 1.988718 -0.530642 2.067417 29 7 0 2.062181 1.259928 1.066080 30 6 0 3.389807 1.287599 0.844092 31 6 0 3.709382 2.293725 -0.243851 32 6 0 2.331891 2.666963 -0.816999 33 6 0 1.342870 2.303809 0.311672 34 1 0 1.127900 3.158961 0.966841 35 1 0 0.393789 1.927608 -0.071420 36 1 0 2.252874 3.717919 -1.102107 37 1 0 2.116089 2.063330 -1.703162 38 1 0 4.222256 3.147315 0.219245 39 1 0 4.403344 1.862672 -0.970022 40 8 0 4.221594 0.598184 1.475105 41 1 0 -0.564285 1.139860 1.922992 42 1 0 -0.376862 -0.329618 2.851219 43 1 0 -1.436785 -0.829284 0.653899 44 1 0 -0.020648 -0.222896 -0.211164 45 1 0 0.117037 -1.660196 0.804049 46 1 0 5.037518 1.083945 2.685001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533154 0.000000 3 C 2.578244 1.537533 0.000000 4 C 3.958263 2.587023 1.561188 0.000000 5 C 4.940767 3.779293 2.578698 1.552937 0.000000 6 C 5.236957 4.181572 3.401898 2.574317 1.537853 7 C 6.394467 5.529743 4.647696 3.952109 2.581416 8 H 6.802081 6.020273 5.360230 4.734712 3.519310 9 H 6.271237 5.606868 4.618758 4.222919 2.840789 10 H 7.274452 6.296943 5.291086 4.369104 2.892308 11 H 5.693201 4.489937 3.938314 2.857480 2.173348 12 H 4.411306 3.534630 3.036869 2.679629 2.124760 13 H 4.856373 3.956787 2.574825 2.154465 1.090181 14 N 6.294927 5.044186 3.795217 2.510739 1.485380 15 C 7.026517 5.883084 4.473281 3.421060 2.492240 16 C 8.428882 7.199558 5.859005 4.647859 3.777799 17 C 8.443406 7.063798 5.938672 4.492062 3.816504 18 C 7.253963 5.873273 4.862379 3.370403 2.610006 19 H 7.644890 6.326093 5.387239 3.970535 2.956899 20 H 6.913135 5.447037 4.661891 3.104087 2.825159 21 H 9.385723 7.995705 6.919625 5.445998 4.672658 22 H 8.509406 7.081066 6.034952 4.586626 4.270189 23 H 9.072400 7.909692 6.542146 5.391100 4.282075 24 H 8.909454 7.705012 6.336735 5.217949 4.554165 25 O 6.884975 5.946629 4.429162 3.786498 2.977550 26 H 4.580380 3.210118 2.181333 1.095654 2.185060 27 H 4.068645 2.576414 2.191803 1.095873 2.178999 28 H 2.704260 2.136974 1.096483 2.168997 2.524996 29 N 3.115299 2.505218 1.480322 2.505294 3.451099 30 C 4.230382 3.751358 2.463973 3.136606 3.569870 31 C 5.126843 4.814175 3.760869 4.417907 4.973230 32 C 4.558416 4.399322 3.808680 4.687225 5.634308 33 C 3.454139 3.005430 2.624510 3.508540 4.717737 34 H 4.117715 3.335483 2.988904 3.410994 4.741652 35 H 2.823678 2.701141 2.889401 3.993014 5.295851 36 H 5.426885 5.192948 4.684188 5.383756 6.399191 37 H 4.418093 4.631084 4.231746 5.359798 6.269455 38 H 5.985656 5.456457 4.310782 4.612898 5.096225 39 H 5.654609 5.560604 4.506686 5.269070 5.631612 40 O 4.809788 4.289082 2.826192 3.202685 3.050068 41 H 2.182474 1.097696 2.175753 2.891206 4.325523 42 H 2.151030 1.096507 2.129530 2.686100 3.686787 43 H 1.094128 2.172585 3.517640 4.746150 5.800026 44 H 1.094938 2.201140 2.877957 4.376557 5.395740 45 H 1.095969 2.178536 2.843530 4.214744 4.877918 46 H 6.001158 5.189613 3.652309 3.328910 2.702465 6 7 8 9 10 6 C 0.000000 7 C 1.532131 0.000000 8 H 2.171530 1.093852 0.000000 9 H 2.181414 1.095803 1.767702 0.000000 10 H 2.197177 1.096120 1.764402 1.769425 0.000000 11 H 1.097699 2.180844 2.507120 3.093422 2.571087 12 H 1.097043 2.156645 2.488066 2.511833 3.087343 13 H 2.138884 2.732051 3.733873 2.547703 3.113151 14 N 2.496007 3.086698 4.077099 3.470039 2.832701 15 C 3.633629 3.901761 4.956257 4.019959 3.478648 16 C 4.685303 4.782622 5.735498 5.051490 4.068401 17 C 4.479441 4.802357 5.607970 5.376037 4.096651 18 C 3.029200 3.558638 4.318387 4.270669 3.060750 19 H 2.834191 3.006683 3.594250 3.863012 2.363284 20 H 3.176420 4.061250 4.705546 4.856702 3.778001 21 H 5.083641 5.201637 5.875851 5.853115 4.353524 22 H 5.094076 5.652792 6.467306 6.227613 5.056045 23 H 4.960272 4.708723 5.599261 4.910421 3.845027 24 H 5.630250 5.800317 6.784287 5.984379 5.125879 25 O 4.245426 4.430761 5.522419 4.227995 4.166627 26 H 3.452899 4.733473 5.595790 5.003562 4.955319 27 H 2.628726 4.145273 4.737613 4.630897 4.595447 28 H 3.113869 4.109016 4.790566 3.881058 4.864548 29 N 4.606780 5.708741 6.544339 5.529430 6.221514 30 C 4.880936 5.703013 6.648244 5.355101 6.082287 31 C 6.354207 7.165015 8.136556 6.796499 7.464262 32 C 6.920862 7.948824 8.840433 7.677752 8.360313 33 C 5.882830 7.090272 7.905107 6.979364 7.570893 34 H 5.954865 7.248018 8.075791 7.283821 7.626041 35 H 6.265367 7.530407 8.242568 7.432390 8.124104 36 H 7.743888 8.813190 9.728111 8.600285 9.153057 37 H 7.442857 8.421865 9.259902 8.057701 8.928592 38 H 6.579841 7.364965 8.391427 7.074025 7.510116 39 H 6.950966 7.593962 8.559107 7.082215 7.901591 40 O 4.300696 4.840960 5.826883 4.371505 5.158222 41 H 4.862289 6.304135 6.822593 6.480159 6.974687 42 H 3.696648 5.067493 5.398926 5.290511 5.885045 43 H 5.946106 7.141463 7.435616 7.098576 8.052116 44 H 5.929416 7.047319 7.560626 6.822985 7.871429 45 H 4.985198 5.946047 6.279079 5.703737 6.901151 46 H 4.038718 4.373658 5.453522 4.041785 4.365977 11 12 13 14 15 11 H 0.000000 12 H 1.747656 0.000000 13 H 3.053004 2.483964 0.000000 14 N 2.763086 3.408352 2.060879 0.000000 15 C 4.039434 4.499463 2.554387 1.318730 0.000000 16 C 4.846252 5.674627 4.004750 2.339585 1.501554 17 C 4.283368 5.503966 4.425187 2.384801 2.377655 18 C 2.745670 4.042651 3.434153 1.486066 2.323566 19 H 2.452224 3.900948 3.737279 2.112235 2.965053 20 H 2.624859 4.032260 3.824632 2.118118 3.125335 21 H 4.773567 6.150147 5.295578 3.282059 3.289548 22 H 4.827285 6.035824 4.929587 2.940399 2.920559 23 H 5.180963 5.982760 4.386960 2.934705 2.118380 24 H 5.816303 6.565583 4.687879 3.183422 2.149812 25 O 4.884221 4.923187 2.556397 2.342093 1.287324 26 H 3.628473 3.730537 2.712415 2.537644 3.181209 27 H 2.516266 2.644321 3.015406 3.040748 4.154043 28 H 3.889975 2.614029 2.182946 3.893193 4.520163 29 N 5.198977 4.391535 3.185657 4.336574 4.625479 30 C 5.618235 4.847804 2.994506 4.195694 4.111294 31 C 7.038149 6.349291 4.438271 5.371552 5.056048 32 C 7.488787 6.754973 5.280860 6.202737 6.128231 33 C 6.325073 5.650975 4.594908 5.445316 5.683533 34 H 6.232499 5.854993 4.832277 5.260449 5.527860 35 H 6.667317 5.860522 5.215381 6.195587 6.578526 36 H 8.229082 7.645016 6.134318 6.805886 6.660210 37 H 8.079083 7.143810 5.816965 6.991918 6.950256 38 H 7.185373 6.745765 4.660454 5.187444 4.691190 39 H 7.736402 6.915885 4.929823 6.044005 5.606799 40 O 5.168211 4.395898 2.206788 3.606133 3.397657 41 H 4.997514 4.353457 4.640151 5.395503 6.214224 42 H 3.848586 2.948571 4.048131 4.994333 6.013793 43 H 6.268763 5.060474 5.826312 7.151762 7.967787 44 H 6.462537 5.198024 5.174502 6.659869 7.219369 45 H 5.571536 4.062869 4.653549 6.314881 7.036854 46 H 4.806303 4.509643 2.030140 2.611485 2.001948 16 17 18 19 20 16 C 0.000000 17 C 1.541114 0.000000 18 C 2.431307 1.542389 0.000000 19 H 3.010091 2.208847 1.093918 0.000000 20 H 3.326461 2.214485 1.092799 1.773270 0.000000 21 H 2.207255 1.091040 2.195780 2.413481 2.822766 22 H 2.174621 1.093560 2.175828 3.043669 2.382068 23 H 1.098019 2.213081 2.989876 3.207962 4.018596 24 H 1.092415 2.231144 3.352401 4.046987 4.096125 25 O 2.418515 3.592889 3.580093 4.170208 4.306246 26 H 4.267085 4.124539 3.321271 4.163152 3.020419 27 H 5.200559 4.725914 3.461287 3.954393 2.897416 28 H 5.982663 6.215325 5.084329 5.441903 5.067449 29 N 5.991781 6.311478 5.536242 6.229092 5.424667 30 C 5.477816 6.114707 5.557999 6.256021 5.692703 31 C 6.238693 6.971285 6.664261 7.469592 6.778362 32 C 7.309606 7.803064 7.373905 8.212486 7.268724 33 C 6.908313 7.134402 6.491764 7.296309 6.224388 34 H 6.595848 6.661764 6.118358 7.007716 5.739494 35 H 7.837626 7.964076 7.187755 7.926868 6.825963 36 H 7.697849 8.153345 7.873034 8.788443 7.717207 37 H 8.205837 8.742017 8.224472 8.997690 8.132705 38 H 5.683164 6.458799 6.382721 7.267947 6.534384 39 H 6.787930 7.683429 7.411631 8.151952 7.632344 40 O 4.823761 5.630396 5.072430 5.637448 5.423233 41 H 7.423901 7.171512 6.083688 6.654982 5.512703 42 H 7.266107 6.968954 5.636151 5.936990 5.149066 43 H 9.330407 9.223839 7.986850 8.346592 7.539395 44 H 8.637231 8.786996 7.728631 8.218793 7.438924 45 H 8.483183 8.586162 7.340133 7.605423 7.121813 46 H 3.354329 4.341421 4.036949 4.619537 4.608959 21 22 23 24 25 21 H 0.000000 22 H 1.765566 0.000000 23 H 2.441500 3.056900 0.000000 24 H 2.836054 2.415410 1.762443 0.000000 25 O 4.481189 4.016038 2.823116 2.646808 0.000000 26 H 5.154002 3.998444 5.162520 4.648003 3.540499 27 H 5.574248 4.767447 5.944458 5.839700 4.727833 28 H 7.147287 6.487551 6.506395 6.540550 4.352308 29 N 7.370007 6.278967 6.738732 6.228330 4.259594 30 C 7.172671 6.163987 6.134179 5.602943 3.414637 31 C 8.043756 6.859442 6.944369 6.106738 4.220737 32 C 8.893837 7.560462 8.117100 7.208592 5.492790 33 C 8.211440 6.891732 7.767017 6.986293 5.337687 34 H 7.725816 6.276118 7.545681 6.621124 5.364837 35 H 9.021322 7.730859 8.683874 7.984694 6.286985 36 H 9.237593 7.778250 8.566644 7.467347 6.063863 37 H 9.829613 8.562333 8.953238 8.147796 6.239182 38 H 7.517563 6.256403 6.437191 5.391174 3.877514 39 H 8.728374 7.657192 7.373732 6.627838 4.592988 40 O 6.625250 5.886657 5.306994 5.061827 2.564044 41 H 8.116968 7.022778 8.240946 7.839212 6.343581 42 H 7.808295 7.063360 7.916577 7.896295 6.261080 43 H 10.136832 9.247883 9.995662 9.830023 7.906247 44 H 9.784627 8.794387 9.311555 9.000666 6.912051 45 H 9.489510 8.787396 9.010441 9.036348 6.844828 46 H 5.289781 4.698410 3.794229 3.605666 1.028756 26 27 28 29 30 26 H 0.000000 27 H 1.754759 0.000000 28 H 2.962604 2.835263 0.000000 29 N 2.507458 3.332017 2.052855 0.000000 30 C 3.003758 4.160208 2.601072 1.346341 0.000000 31 C 4.017771 5.384609 4.034811 2.344766 1.515928 32 C 4.290534 5.454608 4.319989 2.366110 2.404382 33 C 3.212683 4.107502 3.396156 1.475204 2.346509 34 H 2.848983 3.874142 3.945307 2.118739 2.938245 35 H 3.894475 4.392891 3.627867 2.126790 3.197483 36 H 4.814436 6.085837 5.307159 3.283156 3.314628 37 H 5.132298 6.102481 4.578448 2.883932 2.951714 38 H 3.992342 5.577285 4.683140 2.990866 2.131185 39 H 4.974678 6.275833 4.558992 3.160705 2.156148 40 O 3.256116 4.285249 2.571151 2.295271 1.251136 41 H 3.200721 2.723306 3.054384 2.765329 4.101304 42 H 3.510922 2.313280 2.500145 3.415013 4.564180 43 H 5.359822 4.645704 3.717700 4.096030 5.273837 44 H 4.806681 4.675636 3.053554 2.858023 3.876385 45 H 4.991984 4.399032 2.524912 3.518433 4.404784 46 H 3.202643 4.370601 3.504780 3.391829 2.478987 31 32 33 34 35 31 C 0.000000 32 C 1.537949 0.000000 33 C 2.430862 1.544002 0.000000 34 H 2.979674 2.207655 1.098518 0.000000 35 H 3.340200 2.204263 1.090432 1.770066 0.000000 36 H 2.210508 1.091805 2.196949 2.420443 2.779159 37 H 2.172844 1.093722 2.171464 3.050548 2.376410 38 H 1.098232 2.208624 3.001818 3.183406 4.028564 39 H 1.093029 2.227379 3.347215 4.019992 4.109530 40 O 2.468204 3.620022 3.542568 4.048067 4.337188 41 H 4.928575 4.269360 2.754700 2.802586 2.348645 42 H 5.758366 5.456433 4.042489 4.240916 3.772372 43 H 6.086229 5.346980 4.202365 4.752014 3.387852 44 H 4.499731 3.775282 2.918352 3.760826 2.194528 45 H 5.443945 5.124225 4.178330 4.926725 3.703428 46 H 3.435941 4.700039 4.557542 4.747934 5.465697 36 37 38 39 40 36 H 0.000000 37 H 1.765684 0.000000 38 H 2.439267 3.050674 0.000000 39 H 2.843222 2.410248 1.759959 0.000000 40 O 4.500069 4.084260 2.841699 2.758732 0.000000 41 H 4.871755 4.602847 5.462930 5.793905 4.837216 42 H 6.239138 5.716939 6.337841 6.500645 4.888794 43 H 6.113443 5.152268 6.930152 6.632560 5.893157 44 H 4.636022 3.466776 5.435605 4.949461 4.638350 45 H 6.092565 4.913956 6.348778 5.824977 4.732651 46 H 5.388343 5.361895 3.316941 3.790486 1.538033 41 42 43 44 45 41 H 0.000000 42 H 1.748169 0.000000 43 H 2.499876 2.490245 0.000000 44 H 2.589839 3.084878 1.766772 0.000000 45 H 3.091367 2.491040 1.768424 1.765063 0.000000 46 H 5.653670 5.598330 7.049994 5.973328 5.939648 46 46 H 0.000000 Stoichiometry C15H27N2O2(1+) Framework group C1[X(C15H27N2O2)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.638437 2.496057 0.031796 2 6 0 -2.400882 2.133982 -0.797613 3 6 0 -1.507104 1.057934 -0.159420 4 6 0 -0.113885 0.925908 -0.851384 5 6 0 1.045880 0.932093 0.181341 6 6 0 1.577867 2.345549 0.471380 7 6 0 2.545935 2.428360 1.656037 8 1 0 2.849810 3.464695 1.829768 9 1 0 2.077102 2.060674 2.575703 10 1 0 3.458191 1.843487 1.491135 11 1 0 2.028991 2.769782 -0.434963 12 1 0 0.699171 2.967814 0.681578 13 1 0 0.664159 0.522522 1.116775 14 7 0 2.141870 0.016788 -0.227778 15 6 0 2.333057 -1.201208 0.240177 16 6 0 3.598814 -1.812802 -0.287533 17 6 0 3.930936 -0.918122 -1.497606 18 6 0 3.197994 0.405568 -1.198265 19 1 0 3.848429 1.153331 -0.735187 20 1 0 2.734925 0.851658 -2.081882 21 1 0 5.003141 -0.767106 -1.631541 22 1 0 3.538544 -1.365897 -2.414884 23 1 0 4.358971 -1.761609 0.503155 24 1 0 3.452773 -2.868830 -0.525958 25 8 0 1.593863 -1.858246 1.064250 26 1 0 -0.089784 -0.000624 -1.435691 27 1 0 0.027694 1.745413 -1.565039 28 1 0 -1.343025 1.348799 0.884970 29 7 0 -2.183566 -0.256386 -0.079959 30 6 0 -1.745847 -1.217601 0.754967 31 6 0 -2.547282 -2.487022 0.544464 32 6 0 -3.706714 -2.044631 -0.363994 33 6 0 -3.186864 -0.756817 -1.038703 34 1 0 -2.711117 -0.958584 -2.008083 35 1 0 -3.976996 -0.022620 -1.198975 36 1 0 -3.992246 -2.799933 -1.098861 37 1 0 -4.590186 -1.813381 0.237860 38 1 0 -1.893473 -3.229491 0.067612 39 1 0 -2.856024 -2.906842 1.505267 40 8 0 -0.796481 -1.072111 1.556763 41 1 0 -2.682444 1.837282 -1.816253 42 1 0 -1.780980 3.031204 -0.911814 43 1 0 -4.219151 3.276708 -0.468676 44 1 0 -4.303045 1.641208 0.194338 45 1 0 -3.348734 2.876757 1.017843 46 1 0 0.657313 -1.499859 1.293973 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5327714 0.2561633 0.2054086 Standard basis: 6-31G(d) (6D, 7F) There are 339 symmetry adapted cartesian basis functions of A symmetry. There are 339 symmetry adapted basis functions of A symmetry. 339 basis functions, 640 primitive gaussians, 339 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1611.8289726318 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 339 RedAO= T EigKep= 2.36D-03 NBF= 339 NBsUse= 339 1.00D-06 EigRej= -1.00D+00 NBFU= 339 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134864/Gau-1891055.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000060 0.000448 0.000705 Ang= 0.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -847.647539516 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000146972 0.000077255 0.000141658 2 6 0.000167130 -0.000068071 -0.000319532 3 6 -0.000464017 0.000024225 -0.000272281 4 6 0.000291268 0.000299343 0.000001581 5 6 0.000023319 -0.000745052 0.000247277 6 6 0.000274524 0.000077651 -0.000006543 7 6 -0.000154790 0.000109143 -0.000165277 8 1 0.000005533 -0.000061904 0.000059443 9 1 0.000032176 -0.000017072 0.000027652 10 1 0.000032719 0.000054929 0.000060041 11 1 -0.000049325 -0.000038979 0.000020002 12 1 -0.000115610 -0.000040081 -0.000083737 13 1 -0.000122879 -0.000010945 0.000049907 14 7 -0.000170862 0.000539354 -0.000300176 15 6 -0.000676912 -0.000100441 0.001431879 16 6 -0.000163498 -0.000096925 0.000162563 17 6 0.000076446 -0.000285942 -0.000172815 18 6 0.000022321 0.000247188 0.000159314 19 1 0.000044110 -0.000084106 0.000051751 20 1 -0.000057418 -0.000045298 0.000006762 21 1 -0.000032165 0.000033193 0.000104056 22 1 -0.000005683 0.000090270 -0.000048732 23 1 0.000048876 -0.000020395 0.000011663 24 1 0.000018631 0.000069880 -0.000060498 25 8 0.000583012 0.000043149 -0.002500389 26 1 -0.000024011 -0.000006476 -0.000116114 27 1 -0.000081705 0.000025093 0.000172047 28 1 0.000023386 -0.000044196 0.000098648 29 7 0.000239422 -0.000768677 0.000445238 30 6 -0.000224286 0.000733639 -0.000541597 31 6 0.000013722 -0.000296092 0.000341831 32 6 -0.000150421 0.000254165 0.000363074 33 6 -0.000047859 0.000298539 -0.000599780 34 1 0.000132752 0.000052633 0.000131245 35 1 -0.000094962 0.000008019 0.000056812 36 1 -0.000010380 0.000025572 -0.000108144 37 1 -0.000016462 -0.000197220 -0.000024189 38 1 -0.000041238 0.000041281 0.000012262 39 1 0.000079706 -0.000001965 -0.000112123 40 8 0.000733567 0.000227372 0.000593885 41 1 -0.000067668 0.000009073 0.000015531 42 1 -0.000015045 0.000020673 0.000172970 43 1 -0.000055957 -0.000025586 -0.000020048 44 1 0.000006868 0.000070600 -0.000027516 45 1 0.000006895 -0.000046352 -0.000013345 46 1 -0.000160204 -0.000430465 0.000553742 ------------------------------------------------------------------- Cartesian Forces: Max 0.002500389 RMS 0.000336331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001717304 RMS 0.000154992 Search for a local minimum. Step number 26 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 DE= -1.06D-05 DEPred=-1.14D-05 R= 9.36D-01 TightC=F SS= 1.41D+00 RLast= 2.73D-01 DXNew= 3.7484D+00 8.1947D-01 Trust test= 9.36D-01 RLast= 2.73D-01 DXMaxT set to 2.23D+00 ITU= 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 -1 ITU= 1 1 0 0 1 0 Eigenvalues --- 0.00021 0.00239 0.00283 0.00296 0.00311 Eigenvalues --- 0.00426 0.00456 0.00519 0.00913 0.00995 Eigenvalues --- 0.01024 0.01176 0.01308 0.01544 0.01615 Eigenvalues --- 0.02046 0.03015 0.03166 0.03287 0.03502 Eigenvalues --- 0.03523 0.03556 0.03633 0.03699 0.03852 Eigenvalues --- 0.04467 0.04726 0.04743 0.04824 0.04887 Eigenvalues --- 0.04959 0.05070 0.05177 0.05203 0.05305 Eigenvalues --- 0.05309 0.05523 0.05535 0.05591 0.05658 Eigenvalues --- 0.05771 0.05842 0.06031 0.06250 0.06699 Eigenvalues --- 0.06884 0.06924 0.07141 0.07696 0.07784 Eigenvalues --- 0.08203 0.08371 0.08456 0.08460 0.08592 Eigenvalues --- 0.08614 0.08649 0.08889 0.09445 0.09890 Eigenvalues --- 0.10507 0.11000 0.11274 0.12466 0.12506 Eigenvalues --- 0.13901 0.15968 0.15992 0.16000 0.16035 Eigenvalues --- 0.16060 0.16100 0.17038 0.18052 0.18292 Eigenvalues --- 0.19425 0.21223 0.21817 0.22112 0.22402 Eigenvalues --- 0.22845 0.22955 0.23676 0.24883 0.25712 Eigenvalues --- 0.27295 0.27749 0.27837 0.27885 0.27971 Eigenvalues --- 0.28149 0.28290 0.28468 0.29083 0.29107 Eigenvalues --- 0.29863 0.30802 0.31876 0.31896 0.31910 Eigenvalues --- 0.31956 0.31981 0.31994 0.32008 0.32018 Eigenvalues --- 0.32022 0.32044 0.32051 0.32066 0.32081 Eigenvalues --- 0.32101 0.32112 0.32142 0.32165 0.32187 Eigenvalues --- 0.32219 0.32266 0.32276 0.32321 0.32457 Eigenvalues --- 0.32547 0.33084 0.35346 0.35696 0.36189 Eigenvalues --- 0.37217 0.37919 0.43246 0.46351 0.48219 Eigenvalues --- 0.80330 1.05308 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-1.45987592D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.89204 -2.00000 0.42995 1.00026 0.06301 RFO-DIIS coefs: -0.47842 0.09316 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00584039 RMS(Int)= 0.00034902 Iteration 2 RMS(Cart)= 0.00005372 RMS(Int)= 0.00034836 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00034836 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89724 -0.00013 -0.00017 -0.00015 -0.00031 2.89693 R2 2.06760 0.00006 0.00006 -0.00000 0.00006 2.06766 R3 2.06913 0.00005 0.00007 0.00001 0.00008 2.06921 R4 2.07108 0.00004 0.00004 -0.00002 0.00003 2.07111 R5 2.90552 -0.00018 -0.00045 -0.00004 -0.00049 2.90502 R6 2.07434 0.00004 0.00014 -0.00010 0.00004 2.07439 R7 2.07210 0.00014 0.00009 0.00013 0.00022 2.07232 R8 2.95022 0.00010 0.00056 -0.00020 -0.00015 2.95007 R9 2.07205 0.00004 0.00012 -0.00015 -0.00003 2.07202 R10 2.79740 -0.00004 0.00008 -0.00021 -0.00009 2.79731 R11 2.93463 0.00008 0.00065 -0.00026 0.00035 2.93497 R12 2.07049 0.00000 -0.00006 0.00000 -0.00006 2.07043 R13 2.07090 0.00017 0.00008 0.00014 0.00022 2.07112 R14 2.90612 -0.00012 -0.00043 0.00017 -0.00026 2.90587 R15 2.06014 -0.00010 -0.00021 0.00005 -0.00016 2.05999 R16 2.80696 0.00012 0.00040 0.00004 -0.00008 2.80688 R17 2.89531 -0.00012 -0.00036 0.00012 -0.00024 2.89507 R18 2.07435 0.00003 0.00008 -0.00007 0.00001 2.07436 R19 2.07311 0.00014 0.00020 0.00002 0.00022 2.07333 R20 2.06708 0.00008 0.00005 0.00005 0.00010 2.06718 R21 2.07077 0.00000 0.00004 -0.00007 -0.00003 2.07074 R22 2.07137 0.00008 0.00012 -0.00003 0.00009 2.07145 R23 2.49204 0.00010 -0.00007 0.00037 0.00024 2.49228 R24 2.80826 0.00014 0.00030 0.00015 0.00045 2.80871 R25 2.83753 -0.00001 0.00012 0.00006 0.00025 2.83778 R26 2.43269 0.00172 0.00088 0.00039 0.00158 2.43427 R27 2.91228 -0.00010 -0.00028 -0.00014 -0.00056 2.91172 R28 2.07496 0.00005 0.00009 -0.00003 0.00005 2.07501 R29 2.06437 0.00009 0.00006 0.00005 0.00011 2.06448 R30 2.91469 -0.00014 -0.00061 0.00007 -0.00055 2.91414 R31 2.06177 0.00009 0.00012 -0.00000 0.00012 2.06188 R32 2.06653 0.00009 0.00016 0.00000 0.00016 2.06669 R33 2.06721 0.00010 0.00019 -0.00004 0.00015 2.06735 R34 2.06509 0.00004 0.00006 -0.00006 0.00000 2.06509 R35 1.94407 -0.00087 0.00032 0.00047 0.00129 1.94536 R36 2.54422 0.00012 -0.00022 0.00005 -0.00002 2.54420 R37 2.78773 0.00042 0.00107 0.00022 0.00132 2.78906 R38 2.86469 -0.00029 -0.00036 -0.00043 -0.00077 2.86392 R39 2.36430 0.00039 0.00030 0.00064 0.00096 2.36526 R40 2.90630 0.00006 -0.00002 0.00011 0.00003 2.90633 R41 2.07536 0.00002 0.00023 -0.00015 0.00008 2.07543 R42 2.06553 0.00013 0.00001 0.00014 0.00015 2.06567 R43 2.91774 -0.00025 -0.00114 0.00003 -0.00115 2.91659 R44 2.06321 0.00005 0.00011 -0.00010 0.00001 2.06322 R45 2.06684 0.00013 0.00021 0.00005 0.00027 2.06710 R46 2.07590 0.00009 0.00012 0.00007 0.00019 2.07609 R47 2.06062 0.00006 0.00003 -0.00003 -0.00001 2.06061 R48 2.90646 -0.00070 -0.00472 -0.00344 -0.00768 2.89878 A1 1.92780 0.00003 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0.00003 0.01058 -0.00326 0.00731 2.58027 D128 2.48425 0.00001 0.00868 -0.00292 0.00573 2.48998 D129 -1.67537 0.00006 0.01009 -0.00326 0.00684 -1.66853 D130 0.43355 0.00006 0.01069 -0.00339 0.00730 0.44085 D131 -0.43890 0.00001 -0.00707 0.00080 -0.00626 -0.44516 D132 1.62603 -0.00005 -0.00833 0.00048 -0.00781 1.61821 D133 -2.52947 -0.00000 -0.00733 0.00084 -0.00647 -2.53594 D134 -2.58019 -0.00001 -0.00814 0.00096 -0.00720 -2.58739 D135 -0.51526 -0.00007 -0.00940 0.00064 -0.00875 -0.52402 D136 1.61242 -0.00003 -0.00841 0.00100 -0.00741 1.60501 D137 1.61815 -0.00002 -0.00911 0.00118 -0.00794 1.61021 D138 -2.60010 -0.00009 -0.01037 0.00085 -0.00950 -2.60960 D139 -0.47242 -0.00004 -0.00937 0.00122 -0.00816 -0.48057 D140 -0.55106 -0.00012 0.14914 -0.09919 0.04962 -0.50144 Item Value Threshold Converged? Maximum Force 0.001717 0.000450 NO RMS Force 0.000155 0.000300 YES Maximum Displacement 0.027089 0.001800 NO RMS Displacement 0.005819 0.001200 NO Predicted change in Energy=-1.835567D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.355001 -0.673576 0.721948 2 6 0 -0.021773 0.183084 1.948793 3 6 0 1.481160 0.434689 2.151516 4 6 0 1.821896 1.038589 3.550181 5 6 0 2.981490 0.273181 4.244212 6 6 0 2.487559 -0.887049 5.124255 7 6 0 3.595884 -1.815151 5.631478 8 1 0 3.169595 -2.638063 6.212615 9 1 0 4.157468 -2.252469 4.798335 10 1 0 4.311953 -1.295116 6.278308 11 1 0 1.889286 -0.497448 5.958060 12 1 0 1.789248 -1.465482 4.506573 13 1 0 3.618686 -0.148294 3.466616 14 7 0 3.857313 1.197758 5.008621 15 6 0 5.019408 1.664867 4.595430 16 6 0 5.709300 2.470676 5.658346 17 6 0 4.569324 2.774506 6.649438 18 6 0 3.534695 1.662462 6.383056 19 1 0 3.631829 0.820592 7.074897 20 1 0 2.501557 2.017165 6.415068 21 1 0 4.900753 2.780178 7.688970 22 1 0 4.133514 3.753610 6.431517 23 1 0 6.502583 1.850790 6.096699 24 1 0 6.189895 3.353004 5.229366 25 8 0 5.583303 1.490559 3.450441 26 1 0 2.089952 2.093914 3.428424 27 1 0 0.934278 1.016787 4.192718 28 1 0 1.987397 -0.534162 2.066149 29 7 0 2.062080 1.257727 1.066922 30 6 0 3.389742 1.287862 0.845532 31 6 0 3.708908 2.298494 -0.237779 32 6 0 2.331178 2.670362 -0.811283 33 6 0 1.343716 2.307107 0.317890 34 1 0 1.134475 3.160527 0.977329 35 1 0 0.392019 1.935654 -0.063325 36 1 0 2.251037 3.720679 -1.098435 37 1 0 2.115900 2.064316 -1.696100 38 1 0 4.218247 3.151873 0.229684 39 1 0 4.405323 1.872546 -0.964730 40 8 0 4.222445 0.596431 1.474135 41 1 0 -0.565731 1.136200 1.923034 42 1 0 -0.377913 -0.335928 2.846777 43 1 0 -1.435253 -0.830441 0.646876 44 1 0 -0.020502 -0.216760 -0.215288 45 1 0 0.120453 -1.658467 0.793428 46 1 0 5.040342 1.078328 2.679075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532989 0.000000 3 C 2.577480 1.537273 0.000000 4 C 3.958446 2.587556 1.561109 0.000000 5 C 4.943164 3.781092 2.580011 1.553122 0.000000 6 C 5.244619 4.186346 3.405438 2.574665 1.537718 7 C 6.404387 5.535572 4.652309 3.952552 2.581302 8 H 6.813913 6.026930 5.365179 4.735253 3.519281 9 H 6.282692 5.614078 4.624835 4.224198 2.840579 10 H 7.282851 6.301663 5.294906 4.369124 2.892617 11 H 5.699537 4.493272 3.940206 2.856893 2.173489 12 H 4.421347 3.541159 3.041688 2.680695 2.124435 13 H 4.857913 3.958098 2.576505 2.155024 1.090098 14 N 6.294526 5.043751 3.793604 2.509045 1.485339 15 C 7.025415 5.883355 4.472724 3.421820 2.492640 16 C 8.427936 7.199935 5.858351 4.648349 3.777526 17 C 8.442357 7.063264 5.936566 4.490787 3.816144 18 C 7.254995 5.873645 4.861107 3.368691 2.609749 19 H 7.647700 6.327098 5.386463 3.968249 2.955567 20 H 6.914595 5.447812 4.660828 3.102761 2.825673 21 H 9.385668 7.995360 6.917972 5.444453 4.672789 22 H 8.505641 7.078833 6.030641 4.584432 4.269057 23 H 9.071209 7.909082 6.540987 5.390107 4.280029 24 H 8.908750 7.706839 6.337343 5.220689 4.555184 25 O 6.884156 5.948219 4.430536 3.789776 2.980186 26 H 4.578407 3.209355 2.180402 1.095623 2.185274 27 H 4.070112 2.577652 2.191900 1.095991 2.178688 28 H 2.704283 2.136581 1.096465 2.168706 2.526654 29 N 3.113072 2.504994 1.480272 2.504453 3.451060 30 C 4.229139 3.751820 2.464992 3.136144 3.570332 31 C 5.125391 4.813941 3.761032 4.415519 4.971848 32 C 4.555027 4.397834 3.807747 4.684486 5.632709 33 C 3.454471 3.005973 2.624314 3.505067 4.715417 34 H 4.121177 3.338535 2.988160 3.405105 4.735056 35 H 2.825380 2.700249 2.888710 3.988320 5.293775 36 H 5.423532 5.192864 4.685362 5.383994 6.400209 37 H 4.410030 4.625357 4.226432 5.353692 6.264561 38 H 5.982556 5.454063 4.309080 4.608054 5.092432 39 H 5.655820 5.562560 4.508786 5.268206 5.631904 40 O 4.809544 4.290634 2.828365 3.204388 3.052505 41 H 2.182270 1.097718 2.175795 2.891003 4.326136 42 H 2.151612 1.096625 2.129176 2.687608 3.689096 43 H 1.094161 2.172590 3.517095 4.746733 5.802278 44 H 1.094980 2.200710 2.877696 4.375967 5.398068 45 H 1.095982 2.178625 2.842046 4.215295 4.881056 46 H 6.000770 5.192281 3.655184 3.334486 2.708650 6 7 8 9 10 6 C 0.000000 7 C 1.532003 0.000000 8 H 2.171578 1.093904 0.000000 9 H 2.181557 1.095788 1.767699 0.000000 10 H 2.196991 1.096166 1.764314 1.769381 0.000000 11 H 1.097703 2.180705 2.507234 3.093495 2.570632 12 H 1.097157 2.156760 2.488148 2.512557 3.087412 13 H 2.138451 2.732318 3.733784 2.547806 3.114712 14 N 2.497203 3.087705 4.078736 3.469638 2.834294 15 C 3.633482 3.900045 4.955028 4.016172 3.477654 16 C 4.683929 4.778657 5.732062 5.045384 4.064249 17 C 4.479612 4.800915 5.607670 5.372773 4.094607 18 C 3.030030 3.558428 4.319360 4.269177 3.059800 19 H 2.833795 3.005311 3.594369 3.860406 2.360793 20 H 3.178184 4.061799 4.707272 4.856505 3.777227 21 H 5.084272 5.201251 5.876553 5.851135 4.352548 22 H 5.094489 5.651567 6.467654 6.224214 5.054201 23 H 4.955989 4.701538 5.592141 4.901229 3.837781 24 H 5.629955 5.796587 6.780994 5.978117 5.121715 25 O 4.247152 4.431081 5.522781 4.226120 4.168111 26 H 3.452547 4.733083 5.595441 5.004232 4.954256 27 H 2.627744 4.144159 4.736513 4.630742 4.593830 28 H 3.118766 4.115790 4.797621 3.889296 4.870820 29 N 4.609018 5.712294 6.548429 5.534941 6.223944 30 C 4.883814 5.707580 6.653340 5.361716 6.085828 31 C 6.355374 7.168196 8.140518 6.802567 7.465727 32 C 6.921722 7.951633 8.844063 7.683581 8.361266 33 C 5.883209 7.092213 7.907991 6.984363 7.570536 34 H 5.950690 7.244102 8.073016 7.282796 7.619023 35 H 6.266572 7.534194 8.247499 7.440076 8.125274 36 H 7.746546 8.817356 9.732872 8.607258 9.155431 37 H 7.440828 8.422234 9.261232 8.061038 8.927464 38 H 6.577613 7.364648 8.391572 7.076947 7.508018 39 H 6.954777 7.600280 8.566615 7.091552 7.905972 40 O 4.305103 4.846835 5.832978 4.378443 5.163917 41 H 4.864559 6.307303 6.826290 6.485295 6.976497 42 H 3.701563 5.072842 5.404952 5.296357 5.889846 43 H 5.953031 7.150403 7.446447 7.108820 8.059735 44 H 5.937203 7.058171 7.573464 6.836371 7.880343 45 H 4.995432 5.959018 6.294796 5.717483 6.912641 46 H 4.044541 4.378968 5.458677 4.045360 4.372443 11 12 13 14 15 11 H 0.000000 12 H 1.747545 0.000000 13 H 3.052872 2.482608 0.000000 14 N 2.765554 3.409076 2.060723 0.000000 15 C 4.041043 4.498991 2.554172 1.318856 0.000000 16 C 4.846864 5.673335 4.004166 2.339298 1.501689 17 C 4.285591 5.504380 4.424571 2.384402 2.377567 18 C 2.748309 4.043737 3.433877 1.486305 2.323787 19 H 2.453774 3.900965 3.736121 2.112485 2.964108 20 H 2.628119 4.034670 3.824991 2.118394 3.126463 21 H 4.775752 6.150995 5.296028 3.282847 3.290591 22 H 4.830343 6.036548 4.927528 2.938247 2.918710 23 H 5.178412 5.978435 4.385263 2.933908 2.118534 24 H 5.818265 6.565511 4.688015 3.183512 2.149819 25 O 4.887339 4.924271 2.558479 2.343650 1.288161 26 H 3.626911 3.731237 2.714035 2.534499 3.182404 27 H 2.514236 2.644076 3.015076 3.040162 4.155776 28 H 3.893320 2.619597 2.184332 3.892849 4.519522 29 N 5.199397 4.395623 3.187232 4.331680 4.621895 30 C 5.619310 4.852392 2.997506 4.190233 4.106053 31 C 7.036813 6.353069 4.440434 5.362682 5.047653 32 C 7.486941 6.758586 5.282321 6.194266 6.121285 33 C 6.322554 5.654732 4.595537 5.436155 5.676313 34 H 6.225609 5.855276 4.828680 5.245725 5.515465 35 H 6.664749 5.865488 5.216772 6.186873 6.571914 36 H 8.229069 7.650205 6.138331 6.800102 6.656601 37 H 8.074662 7.144182 5.814435 6.981170 6.940696 38 H 7.180243 6.746242 4.661362 5.175623 4.681108 39 H 7.737721 6.922531 4.933500 6.036271 5.597821 40 O 5.171633 4.400865 2.211136 3.603818 3.393992 41 H 4.997735 4.357678 4.641327 5.393326 6.214094 42 H 3.853098 2.954218 4.048730 4.996289 6.015982 43 H 6.274721 5.069315 5.827398 7.151900 7.967452 44 H 6.468099 5.208692 5.177335 6.657893 7.216940 45 H 5.581233 4.075484 4.654482 6.315854 7.035590 46 H 4.812895 4.514458 2.036155 2.615455 2.004216 16 17 18 19 20 16 C 0.000000 17 C 1.540818 0.000000 18 C 2.430498 1.542096 0.000000 19 H 3.007537 2.208551 1.093995 0.000000 20 H 3.326848 2.214533 1.092800 1.773323 0.000000 21 H 2.207481 1.091102 2.195635 2.413966 2.821552 22 H 2.174124 1.093647 2.175737 3.044375 2.383022 23 H 1.098048 2.212750 2.987612 3.203031 4.017119 24 H 1.092473 2.231034 3.352464 4.045096 4.098072 25 O 2.418957 3.593085 3.581421 4.170586 4.308536 26 H 4.267808 4.121338 3.317120 4.158786 3.015850 27 H 5.202182 4.726374 3.460729 3.952497 2.897578 28 H 5.982098 6.214513 5.084778 5.443075 5.068207 29 N 5.987874 6.304869 5.531155 6.225027 5.419645 30 C 5.471981 6.106296 5.552072 6.251555 5.686869 31 C 6.228604 6.957058 6.653596 7.460923 6.767363 32 C 7.301211 7.789897 7.363614 8.203973 7.257812 33 C 6.899677 7.121201 6.480909 7.287134 6.212909 34 H 6.581554 6.642291 6.101404 6.992311 5.722342 35 H 7.829256 7.950770 7.176829 7.917951 6.813690 36 H 7.692606 8.142434 7.864905 8.781825 7.708271 37 H 8.195458 8.727638 8.212626 8.987507 8.120468 38 H 5.670771 6.440411 6.367854 7.255046 6.518708 39 H 6.776670 7.669157 7.402167 8.144968 7.622772 40 O 4.819871 5.625664 5.070199 5.636276 5.421508 41 H 7.423571 7.168803 6.081302 6.652880 5.510238 42 H 7.268845 6.972101 5.639799 5.940754 5.153745 43 H 9.330426 9.223955 7.988661 8.349891 7.541841 44 H 8.634380 8.782861 7.727162 8.219636 7.437259 45 H 8.482480 8.587000 7.343675 7.611330 7.126202 46 H 3.355919 4.343116 4.040749 4.623158 4.613511 21 22 23 24 25 21 H 0.000000 22 H 1.765619 0.000000 23 H 2.442324 3.057010 0.000000 24 H 2.835431 2.415441 1.762579 0.000000 25 O 4.482647 4.013739 2.824451 2.645984 0.000000 26 H 5.150128 3.993658 5.162375 4.651692 3.545141 27 H 5.573711 4.768389 5.943629 5.844148 4.731688 28 H 7.147629 6.484385 6.505400 6.540412 4.352734 29 N 7.363928 6.268904 6.735610 6.225350 4.258448 30 C 7.165389 6.151125 6.130369 5.596755 3.411501 31 C 8.030309 6.839383 6.937627 6.095651 4.215339 32 C 8.880826 7.541882 8.111259 7.200357 5.489129 33 C 8.198117 6.873993 7.759946 6.978678 5.334202 34 H 7.705559 6.252532 7.532592 6.608642 5.356972 35 H 9.007773 7.712764 8.677102 7.977270 6.284432 36 H 9.226268 7.761764 8.563999 7.462631 6.063803 37 H 9.815671 8.542988 8.945183 8.137582 6.232091 38 H 7.499661 6.231533 6.429065 5.378166 3.872546 39 H 8.715260 7.636540 7.366325 6.613870 4.585551 40 O 6.622161 5.878037 5.304766 5.056809 2.560699 41 H 8.113638 7.018558 8.239611 7.841208 6.345798 42 H 7.811610 7.065950 7.917383 7.900700 6.263909 43 H 10.137684 9.245905 9.994940 9.830733 7.906146 44 H 9.781497 8.786336 9.309489 8.997583 6.910509 45 H 9.492172 8.785402 9.009504 9.034961 6.842427 46 H 5.292903 4.696838 3.796709 3.605497 1.029439 26 27 28 29 30 26 H 0.000000 27 H 1.754973 0.000000 28 H 2.961941 2.834925 0.000000 29 N 2.505329 3.331755 2.053022 0.000000 30 C 3.001750 4.160101 2.603123 1.346331 0.000000 31 C 4.012968 5.382438 4.036784 2.344671 1.515522 32 C 4.285509 5.452124 4.320507 2.365503 2.403518 33 C 3.205891 4.104492 3.397580 1.475904 2.345952 34 H 2.838744 3.869681 3.945091 2.118756 2.934361 35 H 3.885915 4.387740 3.630412 2.127475 3.198750 36 H 4.812978 6.086147 5.309216 3.284906 3.315759 37 H 5.124675 6.096862 4.574180 2.878849 2.947109 38 H 3.985078 5.572134 4.683604 2.989617 2.130780 39 H 4.970890 6.275328 4.563424 3.161708 2.156457 40 O 3.257181 4.287124 2.573745 2.295716 1.251644 41 H 3.199385 2.723188 3.054351 2.766421 4.102411 42 H 3.511809 2.315867 2.498674 3.414848 4.564746 43 H 5.358725 4.647572 3.717076 4.094903 5.273258 44 H 4.803110 4.675870 3.055709 2.855753 3.875434 45 H 4.990240 4.401644 2.523760 3.514101 4.401344 46 H 3.209009 4.376604 3.506604 3.391352 2.475937 31 32 33 34 35 31 C 0.000000 32 C 1.537963 0.000000 33 C 2.429603 1.543394 0.000000 34 H 2.974440 2.207145 1.098620 0.000000 35 H 3.341233 2.204444 1.090427 1.770457 0.000000 36 H 2.211046 1.091808 2.197133 2.422658 2.777357 37 H 2.172375 1.093864 2.170570 3.051573 2.377872 38 H 1.098273 2.208278 2.997388 3.173120 4.025551 39 H 1.093107 2.227584 3.347744 4.016084 4.113772 40 O 2.468074 3.619560 3.542654 4.044375 4.339294 41 H 4.928750 4.268749 2.755630 2.807661 2.345641 42 H 5.758192 5.455122 4.042884 4.243507 3.771151 43 H 6.085659 5.344890 4.204178 4.758207 3.390367 44 H 4.498389 3.771085 2.918095 3.763293 2.196851 45 H 5.440399 5.118707 4.177115 4.927958 3.704792 46 H 3.430680 4.696460 4.555232 4.742077 5.464676 36 37 38 39 40 36 H 0.000000 37 H 1.766070 0.000000 38 H 2.440770 3.051440 0.000000 39 H 2.841553 2.411044 1.760198 0.000000 40 O 4.501721 4.079536 2.842351 2.758619 0.000000 41 H 4.872677 4.598986 5.460477 5.795926 4.839369 42 H 6.239562 5.711218 6.335504 6.502637 4.890474 43 H 6.111263 5.145858 6.927837 6.634436 5.893206 44 H 4.630687 3.458371 5.432557 4.951241 4.638753 45 H 6.087179 4.902926 6.344217 5.824027 4.730145 46 H 5.388119 5.354129 3.312846 3.783034 1.533969 41 42 43 44 45 41 H 0.000000 42 H 1.748067 0.000000 43 H 2.500465 2.490397 0.000000 44 H 2.588474 3.085156 1.766764 0.000000 45 H 3.091444 2.492734 1.768425 1.765190 0.000000 46 H 5.657120 5.602297 7.050289 5.972163 5.937257 46 46 H 0.000000 Stoichiometry C15H27N2O2(1+) Framework group C1[X(C15H27N2O2)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.643578 2.491222 0.034250 2 6 0 -2.404465 2.134390 -0.794802 3 6 0 -1.508512 1.060076 -0.157367 4 6 0 -0.115403 0.929135 -0.849582 5 6 0 1.046127 0.935626 0.181434 6 6 0 1.581123 2.348503 0.468028 7 6 0 2.553650 2.431340 1.648859 8 1 0 2.859025 3.467560 1.820961 9 1 0 2.088497 2.064345 2.570649 10 1 0 3.464984 1.845910 1.480567 11 1 0 2.029241 2.771645 -0.440318 12 1 0 0.703744 2.971961 0.680773 13 1 0 0.665907 0.528534 1.118463 14 7 0 2.137951 0.016275 -0.229592 15 6 0 2.330489 -1.199753 0.243259 16 6 0 3.595635 -1.812498 -0.284964 17 6 0 3.923266 -0.923702 -1.500210 18 6 0 3.192883 0.401568 -1.203126 19 1 0 3.845288 1.149473 -0.742873 20 1 0 2.728794 0.846397 -2.086846 21 1 0 4.994964 -0.774139 -1.640199 22 1 0 3.526026 -1.375420 -2.413563 23 1 0 4.358001 -1.756315 0.503293 24 1 0 3.450024 -2.869953 -0.517527 25 8 0 1.592996 -1.855597 1.071107 26 1 0 -0.092063 0.002673 -1.433974 27 1 0 0.025609 1.748921 -1.563207 28 1 0 -1.344163 1.351494 0.886808 29 7 0 -2.182523 -0.255422 -0.077492 30 6 0 -1.743422 -1.217486 0.755714 31 6 0 -2.540791 -2.488357 0.541479 32 6 0 -3.701402 -2.045867 -0.365446 33 6 0 -3.181172 -0.759094 -1.040460 34 1 0 -2.699570 -0.962370 -2.006744 35 1 0 -3.971196 -0.026021 -1.206285 36 1 0 -3.989587 -2.801252 -1.099195 37 1 0 -4.583085 -1.812724 0.238554 38 1 0 -1.884973 -3.226955 0.061293 39 1 0 -2.848254 -2.912978 1.500670 40 8 0 -0.795219 -1.071361 1.559561 41 1 0 -2.684507 1.838637 -1.814160 42 1 0 -1.786478 3.033273 -0.907446 43 1 0 -4.225425 3.272356 -0.464218 44 1 0 -4.306528 1.634266 0.192697 45 1 0 -3.356122 2.869088 1.022057 46 1 0 0.655079 -1.499337 1.301622 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5324635 0.2564260 0.2055629 Standard basis: 6-31G(d) (6D, 7F) There are 339 symmetry adapted cartesian basis functions of A symmetry. There are 339 symmetry adapted basis functions of A symmetry. 339 basis functions, 640 primitive gaussians, 339 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1611.9701462762 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 339 RedAO= T EigKep= 2.36D-03 NBF= 339 NBsUse= 339 1.00D-06 EigRej= -1.00D+00 NBFU= 339 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134864/Gau-1891055.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000375 -0.000287 -0.000104 Ang= 0.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -847.647553118 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000071041 0.000043442 0.000078702 2 6 0.000095403 -0.000027917 -0.000175791 3 6 -0.000109615 -0.000062519 -0.000185366 4 6 0.000038482 0.000179024 0.000040316 5 6 -0.000051348 -0.000362272 -0.000103233 6 6 0.000181495 0.000105502 0.000037778 7 6 -0.000081877 0.000069545 -0.000080800 8 1 -0.000000849 -0.000034272 0.000030556 9 1 0.000019497 -0.000015104 0.000003406 10 1 0.000022345 0.000040858 0.000039659 11 1 -0.000023675 -0.000012212 0.000033658 12 1 -0.000062234 -0.000009884 -0.000068898 13 1 -0.000057241 0.000020053 -0.000064010 14 7 0.000074424 0.000138027 -0.000116949 15 6 -0.000318308 -0.000050255 0.000606132 16 6 -0.000028483 -0.000037944 0.000024189 17 6 0.000021457 -0.000159084 -0.000091163 18 6 0.000023202 0.000165802 0.000080323 19 1 0.000037709 -0.000057295 0.000021834 20 1 -0.000048338 -0.000034810 -0.000012926 21 1 -0.000009768 0.000018326 0.000059116 22 1 -0.000023967 0.000048231 -0.000026509 23 1 0.000041839 -0.000027811 -0.000005423 24 1 0.000011640 0.000040579 -0.000014383 25 8 0.000237433 0.000091105 -0.001489763 26 1 -0.000011669 -0.000000307 -0.000003172 27 1 -0.000068258 0.000056825 0.000094789 28 1 0.000044297 -0.000053157 0.000038362 29 7 0.000108757 -0.000410520 0.000207211 30 6 0.000117680 0.000169861 -0.000115809 31 6 -0.000016126 -0.000140622 0.000158586 32 6 -0.000076998 0.000143843 0.000199617 33 6 0.000006672 0.000133363 -0.000325483 34 1 0.000072155 0.000040846 0.000058148 35 1 -0.000058807 0.000008812 0.000035216 36 1 -0.000010293 0.000027496 -0.000071057 37 1 -0.000014067 -0.000109101 -0.000014404 38 1 -0.000019711 0.000042495 0.000011525 39 1 0.000043449 -0.000000816 -0.000045382 40 8 0.000231362 0.000390748 0.000289013 41 1 -0.000047344 0.000012510 0.000009536 42 1 -0.000004266 0.000003866 0.000088359 43 1 -0.000037884 -0.000015034 -0.000011845 44 1 0.000007699 0.000040596 -0.000017067 45 1 0.000009396 -0.000030834 -0.000005606 46 1 -0.000336307 -0.000379987 0.000799010 ------------------------------------------------------------------- Cartesian Forces: Max 0.001489763 RMS 0.000191044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000761581 RMS 0.000086091 Search for a local minimum. Step number 27 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 27 DE= -1.36D-05 DEPred=-1.84D-06 R= 7.41D+00 TightC=F SS= 1.41D+00 RLast= 8.52D-02 DXNew= 3.7484D+00 2.5547D-01 Trust test= 7.41D+00 RLast= 8.52D-02 DXMaxT set to 2.23D+00 ITU= 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 ITU= -1 1 1 0 0 1 0 Eigenvalues --- 0.00020 0.00224 0.00280 0.00286 0.00308 Eigenvalues --- 0.00406 0.00457 0.00521 0.00910 0.00989 Eigenvalues --- 0.01026 0.01076 0.01199 0.01547 0.01615 Eigenvalues --- 0.02017 0.02980 0.03155 0.03169 0.03477 Eigenvalues --- 0.03505 0.03547 0.03607 0.03642 0.03781 Eigenvalues --- 0.04334 0.04725 0.04743 0.04769 0.04883 Eigenvalues --- 0.04955 0.05067 0.05169 0.05205 0.05306 Eigenvalues --- 0.05309 0.05509 0.05533 0.05591 0.05656 Eigenvalues --- 0.05769 0.05856 0.05986 0.06180 0.06686 Eigenvalues --- 0.06888 0.06926 0.07224 0.07616 0.07910 Eigenvalues --- 0.08224 0.08368 0.08444 0.08485 0.08567 Eigenvalues --- 0.08611 0.08655 0.08860 0.09408 0.09596 Eigenvalues --- 0.10615 0.11021 0.11455 0.12457 0.12495 Eigenvalues --- 0.13397 0.15947 0.15980 0.15992 0.16032 Eigenvalues --- 0.16051 0.16101 0.17184 0.17841 0.18381 Eigenvalues --- 0.19264 0.20489 0.21749 0.22130 0.22291 Eigenvalues --- 0.22691 0.22936 0.23547 0.24810 0.25033 Eigenvalues --- 0.27288 0.27567 0.27812 0.27877 0.27977 Eigenvalues --- 0.28136 0.28291 0.28460 0.28994 0.29101 Eigenvalues --- 0.29928 0.30012 0.31871 0.31897 0.31924 Eigenvalues --- 0.31948 0.31981 0.31997 0.32003 0.32021 Eigenvalues --- 0.32028 0.32048 0.32061 0.32067 0.32091 Eigenvalues --- 0.32103 0.32124 0.32139 0.32162 0.32191 Eigenvalues --- 0.32228 0.32259 0.32281 0.32338 0.32410 Eigenvalues --- 0.32555 0.32743 0.35177 0.35642 0.36067 Eigenvalues --- 0.37101 0.37882 0.42192 0.46173 0.48674 Eigenvalues --- 0.80866 0.90193 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-3.20460447D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.81436 1.44166 -2.00000 0.06118 0.60996 RFO-DIIS coefs: 0.24817 -0.17533 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00473141 RMS(Int)= 0.00057496 Iteration 2 RMS(Cart)= 0.00010012 RMS(Int)= 0.00026763 Iteration 3 RMS(Cart)= 0.00000298 RMS(Int)= 0.00026763 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026763 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89693 -0.00007 -0.00021 -0.00020 -0.00041 2.89652 R2 2.06766 0.00004 0.00006 0.00005 0.00011 2.06778 R3 2.06921 0.00003 0.00005 0.00005 0.00010 2.06931 R4 2.07111 0.00003 0.00004 0.00003 0.00007 2.07118 R5 2.90502 -0.00009 -0.00032 -0.00017 -0.00049 2.90454 R6 2.07439 0.00003 0.00010 0.00001 0.00011 2.07450 R7 2.07232 0.00007 0.00014 0.00015 0.00029 2.07261 R8 2.95007 0.00005 0.00074 -0.00014 0.00023 2.95030 R9 2.07202 0.00006 0.00004 0.00012 0.00016 2.07218 R10 2.79731 -0.00011 -0.00008 -0.00052 -0.00057 2.79674 R11 2.93497 0.00003 0.00050 -0.00028 0.00021 2.93519 R12 2.07043 -0.00000 -0.00007 -0.00001 -0.00008 2.07035 R13 2.07112 0.00011 0.00021 0.00019 0.00041 2.07153 R14 2.90587 -0.00013 -0.00033 -0.00032 -0.00065 2.90521 R15 2.05999 0.00000 -0.00011 0.00024 0.00013 2.06012 R16 2.80688 0.00010 0.00069 0.00019 0.00050 2.80738 R17 2.89507 -0.00007 -0.00030 -0.00000 -0.00031 2.89476 R18 2.07436 0.00003 0.00004 0.00003 0.00008 2.07443 R19 2.07333 0.00008 0.00021 0.00009 0.00030 2.07363 R20 2.06718 0.00004 0.00006 0.00006 0.00012 2.06730 R21 2.07074 0.00001 0.00001 0.00000 0.00001 2.07075 R22 2.07145 0.00006 0.00010 0.00005 0.00015 2.07160 R23 2.49228 -0.00008 -0.00005 -0.00013 -0.00023 2.49205 R24 2.80871 0.00006 0.00024 0.00034 0.00058 2.80929 R25 2.83778 -0.00003 -0.00003 -0.00010 -0.00008 2.83770 R26 2.43427 0.00052 0.00062 0.00072 0.00158 2.43585 R27 2.91172 -0.00003 -0.00010 -0.00010 -0.00030 2.91142 R28 2.07501 0.00004 0.00007 0.00006 0.00012 2.07513 R29 2.06448 0.00004 0.00008 0.00006 0.00014 2.06462 R30 2.91414 -0.00006 -0.00035 -0.00010 -0.00044 2.91370 R31 2.06188 0.00005 0.00010 0.00007 0.00017 2.06205 R32 2.06669 0.00006 0.00013 0.00010 0.00023 2.06692 R33 2.06735 0.00006 0.00016 0.00002 0.00018 2.06753 R34 2.06509 0.00003 0.00005 -0.00001 0.00005 2.06514 R35 1.94536 -0.00076 -0.00117 0.00064 -0.00017 1.94519 R36 2.54420 -0.00003 -0.00010 -0.00002 -0.00004 2.54416 R37 2.78906 0.00022 0.00061 0.00075 0.00138 2.79043 R38 2.86392 -0.00011 -0.00041 -0.00039 -0.00079 2.86313 R39 2.36526 -0.00012 0.00024 0.00006 0.00030 2.36556 R40 2.90633 0.00003 0.00012 0.00009 0.00017 2.90650 R41 2.07543 0.00003 0.00003 0.00006 0.00008 2.07552 R42 2.06567 0.00006 0.00012 0.00009 0.00021 2.06589 R43 2.91659 -0.00014 -0.00058 -0.00055 -0.00116 2.91543 R44 2.06322 0.00005 0.00009 0.00000 0.00009 2.06331 R45 2.06710 0.00008 0.00015 0.00017 0.00031 2.06742 R46 2.07609 0.00005 0.00009 0.00014 0.00023 2.07632 R47 2.06061 0.00004 0.00008 -0.00003 0.00005 2.06066 R48 2.89878 -0.00048 -0.00233 -0.00702 -0.00901 2.88977 A1 1.92798 0.00002 0.00020 0.00003 0.00023 1.92821 A2 1.96651 -0.00004 -0.00045 -0.00013 -0.00057 1.96594 A3 1.93444 0.00002 0.00026 0.00012 0.00038 1.93481 A4 1.87831 0.00000 -0.00006 -0.00008 -0.00014 1.87816 A5 1.87962 -0.00001 -0.00002 -0.00005 -0.00007 1.87955 A6 1.87361 0.00001 0.00008 0.00011 0.00019 1.87379 A7 1.99272 -0.00008 -0.00036 -0.00013 -0.00049 1.99223 A8 1.93768 0.00000 -0.00006 -0.00007 -0.00013 1.93755 A9 1.89680 0.00007 0.00050 0.00045 0.00095 1.89775 A10 1.92352 0.00006 0.00037 0.00011 0.00048 1.92400 A11 1.86187 -0.00002 -0.00019 -0.00024 -0.00043 1.86144 A12 1.84338 -0.00003 -0.00025 -0.00013 -0.00038 1.84300 A13 1.97670 0.00013 0.00083 0.00001 0.00093 1.97764 A14 1.87182 -0.00004 0.00002 -0.00010 -0.00018 1.87164 A15 1.95849 0.00000 0.00005 -0.00006 0.00007 1.95856 A16 1.88683 -0.00002 -0.00053 -0.00000 -0.00041 1.88642 A17 1.93448 -0.00013 -0.00069 0.00042 -0.00060 1.93388 A18 1.82664 0.00006 0.00029 -0.00032 0.00010 1.82674 A19 1.95269 -0.00020 -0.00090 0.00027 0.00019 1.95288 A20 1.90334 0.00002 -0.00009 0.00002 -0.00050 1.90284 A21 1.91856 0.00013 0.00059 0.00017 0.00069 1.91925 A22 1.91950 0.00008 0.00025 -0.00018 -0.00008 1.91942 A23 1.91016 0.00004 0.00026 -0.00020 -0.00027 1.90989 A24 1.85715 -0.00005 -0.00007 -0.00009 -0.00003 1.85712 A25 1.96899 0.00007 0.00008 0.00017 0.00040 1.96939 A26 1.88410 -0.00002 -0.00049 0.00029 0.00015 1.88425 A27 1.94276 -0.00008 0.00006 -0.00051 -0.00137 1.94139 A28 1.87997 0.00001 0.00037 -0.00034 -0.00019 1.87978 A29 1.94393 -0.00002 -0.00019 0.00018 0.00061 1.94454 A30 1.83704 0.00004 0.00017 0.00022 0.00043 1.83747 A31 1.99785 -0.00003 0.00000 0.00000 0.00000 1.99786 A32 1.91983 0.00004 0.00023 0.00018 0.00041 1.92024 A33 1.85462 -0.00003 -0.00025 -0.00025 -0.00050 1.85412 A34 1.93673 -0.00003 -0.00013 0.00006 -0.00007 1.93666 A35 1.90441 0.00005 0.00026 0.00008 0.00034 1.90476 A36 1.84197 -0.00001 -0.00013 -0.00009 -0.00022 1.84175 A37 1.92804 0.00002 0.00003 0.00018 0.00020 1.92825 A38 1.93993 0.00003 0.00027 0.00008 0.00036 1.94028 A39 1.96119 -0.00004 -0.00016 -0.00001 -0.00017 1.96102 A40 1.87906 -0.00002 -0.00001 -0.00006 -0.00007 1.87899 A41 1.87336 -0.00000 -0.00015 -0.00006 -0.00021 1.87315 A42 1.87884 0.00000 0.00001 -0.00014 -0.00013 1.87871 A43 2.18804 0.00005 0.00063 -0.00065 -0.00008 2.18796 A44 2.14424 -0.00002 -0.00051 0.00076 0.00026 2.14450 A45 1.95006 -0.00003 -0.00025 -0.00013 -0.00027 1.94979 A46 1.95315 0.00005 -0.00002 0.00027 0.00011 1.95326 A47 2.23479 -0.00003 -0.00016 -0.00096 -0.00058 2.23421 A48 2.09514 -0.00001 0.00018 0.00071 0.00049 2.09563 A49 1.79384 -0.00003 -0.00020 -0.00028 -0.00035 1.79349 A50 1.88761 -0.00000 0.00013 -0.00012 -0.00003 1.88758 A51 1.93644 0.00001 -0.00022 0.00026 -0.00002 1.93642 A52 1.97039 0.00001 0.00040 -0.00008 0.00014 1.97053 A53 2.00291 0.00002 -0.00009 0.00013 0.00014 2.00304 A54 1.87013 -0.00001 -0.00002 0.00008 0.00008 1.87022 A55 1.81633 0.00002 -0.00017 0.00022 0.00001 1.81634 A56 1.97047 0.00001 0.00044 0.00016 0.00061 1.97108 A57 1.92111 -0.00001 -0.00024 -0.00019 -0.00042 1.92069 A58 1.95209 -0.00001 0.00003 0.00003 0.00006 1.95215 A59 1.92178 -0.00001 0.00001 -0.00014 -0.00011 1.92167 A60 1.88203 0.00000 -0.00008 -0.00008 -0.00017 1.88186 A61 1.81272 -0.00002 -0.00011 -0.00038 -0.00052 1.81220 A62 1.90173 -0.00000 -0.00011 -0.00007 -0.00018 1.90155 A63 1.91111 -0.00002 -0.00001 -0.00015 -0.00014 1.91097 A64 1.96722 0.00001 -0.00033 0.00019 0.00001 1.96723 A65 1.97705 0.00003 0.00058 0.00018 0.00062 1.97767 A66 1.89146 -0.00000 -0.00004 0.00018 0.00014 1.89160 A67 2.08211 -0.00016 -0.00234 -0.00206 -0.00241 2.07970 A68 2.11756 0.00012 0.00018 0.00058 0.00106 2.11863 A69 2.18482 -0.00002 -0.00022 -0.00024 -0.00068 2.18414 A70 1.96125 -0.00010 -0.00072 -0.00074 -0.00149 1.95977 A71 1.91787 0.00005 0.00015 0.00009 0.00023 1.91810 A72 2.16653 -0.00004 -0.00071 0.00041 -0.00008 2.16644 A73 2.19848 -0.00001 0.00054 -0.00048 -0.00015 2.19833 A74 1.81227 0.00003 -0.00039 -0.00005 -0.00037 1.81190 A75 1.88765 0.00001 0.00017 0.00002 0.00015 1.88780 A76 1.92804 -0.00001 0.00049 -0.00007 0.00042 1.92845 A77 1.96740 -0.00005 -0.00056 0.00033 -0.00022 1.96718 A78 2.00088 0.00000 0.00019 -0.00018 -0.00003 2.00086 A79 1.86542 0.00001 0.00011 -0.00005 0.00007 1.86549 A80 1.81668 -0.00001 -0.00057 -0.00039 -0.00091 1.81577 A81 1.97842 0.00001 0.00051 0.00038 0.00088 1.97930 A82 1.92194 -0.00001 -0.00043 -0.00031 -0.00076 1.92118 A83 1.95182 0.00002 0.00075 0.00033 0.00108 1.95291 A84 1.91291 -0.00003 -0.00057 -0.00015 -0.00075 1.91217 A85 1.88157 0.00001 0.00023 0.00011 0.00035 1.88192 A86 1.80003 0.00002 -0.00038 -0.00037 -0.00069 1.79935 A87 1.91813 -0.00002 -0.00040 -0.00059 -0.00102 1.91711 A88 1.93909 -0.00001 0.00017 0.00006 0.00022 1.93931 A89 1.95862 -0.00001 -0.00022 -0.00016 -0.00035 1.95826 A90 1.96362 0.00002 0.00060 0.00073 0.00128 1.96490 A91 1.88414 0.00001 0.00019 0.00027 0.00047 1.88460 A92 2.18423 0.00030 -0.00127 -0.00187 -0.00129 2.18294 A93 3.04780 -0.00046 -0.00265 -0.00792 -0.00909 3.03871 D1 3.12234 -0.00001 -0.00090 -0.00198 -0.00288 3.11946 D2 -0.97359 0.00001 -0.00073 -0.00199 -0.00272 -0.97631 D3 1.04654 0.00001 -0.00078 -0.00191 -0.00269 1.04385 D4 -1.05947 -0.00002 -0.00114 -0.00215 -0.00329 -1.06276 D5 1.12779 -0.00000 -0.00098 -0.00215 -0.00313 1.12466 D6 -3.13527 0.00000 -0.00102 -0.00208 -0.00310 -3.13837 D7 1.04044 -0.00002 -0.00117 -0.00201 -0.00318 1.03726 D8 -3.05548 -0.00000 -0.00100 -0.00202 -0.00302 -3.05850 D9 -1.03536 0.00001 -0.00105 -0.00195 -0.00299 -1.03835 D10 -2.92695 -0.00005 -0.00086 -0.00323 -0.00423 -2.93118 D11 -0.84677 -0.00002 -0.00101 -0.00329 -0.00430 -0.85107 D12 1.14977 0.00002 -0.00063 -0.00377 -0.00425 1.14552 D13 1.16152 -0.00004 -0.00080 -0.00313 -0.00408 1.15744 D14 -3.04148 -0.00001 -0.00095 -0.00319 -0.00415 -3.04563 D15 -1.04495 0.00004 -0.00058 -0.00367 -0.00409 -1.04904 D16 -0.83147 -0.00003 -0.00058 -0.00290 -0.00363 -0.83510 D17 1.24871 0.00000 -0.00073 -0.00296 -0.00370 1.24501 D18 -3.03794 0.00005 -0.00036 -0.00344 -0.00365 -3.04158 D19 2.28907 0.00000 0.00014 -0.00145 -0.00134 2.28773 D20 -1.86677 -0.00002 -0.00020 -0.00149 -0.00166 -1.86843 D21 0.16302 0.00000 -0.00000 -0.00150 -0.00160 0.16142 D22 0.21754 -0.00002 -0.00003 -0.00133 -0.00141 0.21613 D23 2.34488 -0.00004 -0.00037 -0.00137 -0.00173 2.34315 D24 -1.90851 -0.00001 -0.00017 -0.00138 -0.00167 -1.91018 D25 -1.77498 -0.00000 0.00029 -0.00117 -0.00098 -1.77596 D26 0.35237 -0.00002 -0.00005 -0.00121 -0.00131 0.35106 D27 2.38216 0.00000 0.00015 -0.00121 -0.00125 2.38091 D28 -2.81702 0.00002 -0.00098 0.00175 0.00081 -2.81620 D29 0.55216 0.00005 0.00307 0.00418 0.00727 0.55943 D30 1.23706 -0.00005 -0.00157 0.00143 -0.00001 1.23705 D31 -1.67695 -0.00002 0.00249 0.00386 0.00644 -1.67051 D32 -0.79301 0.00001 -0.00078 0.00141 0.00070 -0.79231 D33 2.57617 0.00004 0.00328 0.00384 0.00715 2.58332 D34 -1.57811 -0.00008 -0.00046 -0.00129 -0.00195 -1.58006 D35 0.49708 -0.00004 -0.00028 -0.00142 -0.00185 0.49524 D36 2.50493 -0.00004 -0.00033 -0.00126 -0.00198 2.50295 D37 2.58704 -0.00002 0.00009 -0.00137 -0.00138 2.58566 D38 -1.62095 0.00002 0.00027 -0.00150 -0.00128 -1.62223 D39 0.38689 0.00001 0.00022 -0.00134 -0.00141 0.38548 D40 0.55275 -0.00003 -0.00013 -0.00104 -0.00114 0.55162 D41 2.62795 0.00001 0.00005 -0.00116 -0.00103 2.62691 D42 -1.64739 0.00001 0.00001 -0.00101 -0.00117 -1.64856 D43 2.96575 0.00006 0.00100 -0.00090 0.00044 2.96619 D44 -1.12303 0.00004 0.00101 -0.00067 0.00068 -1.12236 D45 0.86266 0.00003 0.00084 -0.00082 0.00035 0.86301 D46 0.88815 0.00004 0.00132 -0.00114 0.00014 0.88830 D47 3.08256 0.00001 0.00133 -0.00091 0.00038 3.08294 D48 -1.21494 0.00001 0.00116 -0.00107 0.00006 -1.21488 D49 -1.11791 -0.00001 0.00100 -0.00130 -0.00060 -1.11851 D50 1.07649 -0.00003 0.00102 -0.00107 -0.00036 1.07613 D51 3.06218 -0.00004 0.00085 -0.00123 -0.00068 3.06150 D52 -1.74673 -0.00000 -0.00174 0.00350 0.00161 -1.74513 D53 1.44254 -0.00001 0.00073 0.00398 0.00433 1.44687 D54 2.32253 -0.00002 -0.00176 0.00353 0.00167 2.32420 D55 -0.77139 -0.00003 0.00071 0.00401 0.00440 -0.76699 D56 0.29006 -0.00004 -0.00220 0.00371 0.00134 0.29140 D57 -2.80386 -0.00005 0.00028 0.00420 0.00407 -2.79979 D58 -3.09952 -0.00000 0.00050 -0.00055 -0.00004 -3.09956 D59 -1.01474 0.00001 0.00069 -0.00046 0.00023 -1.01451 D60 1.09211 0.00001 0.00079 -0.00059 0.00020 1.09231 D61 0.99812 -0.00001 0.00030 -0.00084 -0.00054 0.99758 D62 3.08290 0.00001 0.00049 -0.00075 -0.00026 3.08264 D63 -1.09343 0.00001 0.00058 -0.00088 -0.00030 -1.09373 D64 -1.02427 -0.00002 0.00038 -0.00081 -0.00043 -1.02470 D65 1.06051 -0.00000 0.00056 -0.00072 -0.00016 1.06035 D66 -3.11582 -0.00000 0.00066 -0.00085 -0.00019 -3.11602 D67 -3.04725 -0.00003 0.00216 -0.00068 0.00103 -3.04621 D68 0.07852 -0.00005 0.00281 0.00049 0.00267 0.08119 D69 0.05124 -0.00002 -0.00010 -0.00110 -0.00142 0.04982 D70 -3.10618 -0.00004 0.00055 0.00007 0.00021 -3.10597 D71 -2.96867 0.00002 -0.00111 0.00085 0.00007 -2.96859 D72 1.21399 0.00002 -0.00062 0.00087 0.00042 1.21442 D73 -0.85200 0.00004 -0.00050 0.00078 0.00044 -0.85156 D74 0.21477 0.00002 0.00101 0.00129 0.00246 0.21724 D75 -1.88575 0.00001 0.00151 0.00131 0.00281 -1.88294 D76 2.33144 0.00003 0.00162 0.00122 0.00283 2.33427 D77 -0.29348 0.00002 -0.00083 0.00042 -0.00025 -0.29374 D78 1.79420 0.00001 -0.00041 0.00012 -0.00028 1.79393 D79 -2.44265 0.00001 -0.00048 0.00030 -0.00020 -2.44285 D80 2.86251 0.00004 -0.00141 -0.00063 -0.00173 2.86078 D81 -1.33299 0.00003 -0.00100 -0.00093 -0.00175 -1.33474 D82 0.71334 0.00003 -0.00107 -0.00075 -0.00167 0.71167 D83 0.19816 -0.00019 -0.00003 -0.00582 -0.00690 0.19126 D84 -2.96040 -0.00021 0.00066 -0.00457 -0.00515 -2.96555 D85 0.40022 -0.00001 0.00138 0.00044 0.00179 0.40201 D86 2.52056 -0.00000 0.00154 0.00071 0.00221 2.52277 D87 -1.65866 -0.00000 0.00157 0.00057 0.00211 -1.65654 D88 -1.62902 0.00001 0.00116 0.00079 0.00196 -1.62707 D89 0.49132 0.00001 0.00132 0.00106 0.00238 0.49370 D90 2.59529 0.00001 0.00135 0.00092 0.00228 2.59756 D91 2.50428 -0.00000 0.00093 0.00065 0.00161 2.50589 D92 -1.65857 0.00000 0.00109 0.00091 0.00203 -1.65653 D93 0.44540 -0.00000 0.00112 0.00078 0.00193 0.44733 D94 -0.37796 -0.00001 -0.00146 -0.00102 -0.00252 -0.38048 D95 1.67771 -0.00001 -0.00183 -0.00123 -0.00304 1.67467 D96 -2.44987 0.00001 -0.00168 -0.00069 -0.00234 -2.45222 D97 -2.51048 -0.00002 -0.00189 -0.00136 -0.00330 -2.51378 D98 -0.45481 -0.00003 -0.00226 -0.00158 -0.00382 -0.45863 D99 1.70079 -0.00000 -0.00211 -0.00104 -0.00312 1.69767 D100 1.68046 -0.00001 -0.00182 -0.00119 -0.00305 1.67740 D101 -2.54706 -0.00002 -0.00219 -0.00140 -0.00358 -2.55063 D102 -0.39146 0.00001 -0.00204 -0.00086 -0.00288 -0.39434 D103 1.81982 0.00009 -0.03041 0.10429 0.07385 1.89367 D104 -3.05565 0.00000 0.00277 -0.00077 0.00195 -3.05371 D105 0.06032 0.00003 0.00206 0.00003 0.00222 0.06254 D106 -0.11483 -0.00002 -0.00075 -0.00288 -0.00370 -0.11852 D107 3.00115 0.00001 -0.00146 -0.00209 -0.00342 2.99773 D108 -2.99209 0.00001 -0.00104 0.00155 0.00060 -2.99149 D109 1.19962 0.00003 -0.00039 0.00222 0.00187 1.20150 D110 -0.88450 0.00004 -0.00047 0.00223 0.00182 -0.88268 D111 0.35945 0.00002 0.00259 0.00365 0.00627 0.36572 D112 -1.73202 0.00004 0.00324 0.00432 0.00754 -1.72448 D113 2.46705 0.00005 0.00316 0.00433 0.00748 2.47453 D114 -0.18203 0.00004 -0.00133 0.00092 -0.00034 -0.18237 D115 1.91170 0.00001 -0.00209 0.00129 -0.00071 1.91099 D116 -2.33552 0.00002 -0.00159 0.00120 -0.00030 -2.33583 D117 2.98576 0.00000 -0.00057 0.00009 -0.00062 2.98514 D118 -1.20369 -0.00003 -0.00133 0.00046 -0.00099 -1.20469 D119 0.83227 -0.00001 -0.00083 0.00037 -0.00059 0.83168 D120 -1.69022 -0.00019 -0.00367 0.00877 0.00438 -1.68585 D121 1.42160 -0.00014 -0.00451 0.00971 0.00470 1.42631 D122 0.38493 -0.00001 0.00284 0.00134 0.00413 0.38906 D123 2.50960 0.00002 0.00367 0.00169 0.00535 2.51495 D124 -1.66420 0.00003 0.00400 0.00187 0.00585 -1.65835 D125 -1.65379 -0.00002 0.00313 0.00118 0.00427 -1.64952 D126 0.47089 0.00001 0.00396 0.00153 0.00549 0.47638 D127 2.58027 0.00002 0.00429 0.00171 0.00600 2.58626 D128 2.48998 -0.00000 0.00329 0.00111 0.00438 2.49436 D129 -1.66853 0.00003 0.00412 0.00147 0.00560 -1.66293 D130 0.44085 0.00004 0.00445 0.00165 0.00610 0.44695 D131 -0.44516 0.00001 -0.00326 -0.00283 -0.00608 -0.45124 D132 1.61821 -0.00002 -0.00406 -0.00383 -0.00786 1.61036 D133 -2.53594 0.00000 -0.00353 -0.00305 -0.00656 -2.54250 D134 -2.58739 -0.00001 -0.00393 -0.00322 -0.00717 -2.59456 D135 -0.52402 -0.00004 -0.00473 -0.00421 -0.00894 -0.53296 D136 1.60501 -0.00002 -0.00420 -0.00344 -0.00765 1.59736 D137 1.61021 -0.00002 -0.00432 -0.00348 -0.00780 1.60241 D138 -2.60960 -0.00004 -0.00512 -0.00447 -0.00958 -2.61918 D139 -0.48057 -0.00002 -0.00459 -0.00369 -0.00828 -0.48885 D140 -0.50144 0.00000 0.03155 -0.10537 -0.07412 -0.57556 Item Value Threshold Converged? Maximum Force 0.000762 0.000450 NO RMS Force 0.000086 0.000300 YES Maximum Displacement 0.021346 0.001800 NO RMS Displacement 0.004718 0.001200 NO Predicted change in Energy=-1.342680D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.351597 -0.672752 0.716268 2 6 0 -0.020885 0.179280 1.946741 3 6 0 1.481338 0.432311 2.150997 4 6 0 1.821464 1.036623 3.549772 5 6 0 2.980199 0.270954 4.245200 6 6 0 2.485509 -0.886734 5.127558 7 6 0 3.593004 -1.814536 5.636648 8 1 0 3.166275 -2.635966 6.219678 9 1 0 4.154563 -2.254100 4.804666 10 1 0 4.309372 -1.293540 6.282503 11 1 0 1.887310 -0.495291 5.960607 12 1 0 1.786611 -1.465619 4.510681 13 1 0 3.616903 -0.152926 3.468409 14 7 0 3.856409 1.197587 5.007184 15 6 0 5.017717 1.664489 4.591936 16 6 0 5.709057 2.471465 5.652966 17 6 0 4.570223 2.776129 6.644863 18 6 0 3.536822 1.662276 6.382663 19 1 0 3.638001 0.820745 7.074491 20 1 0 2.502943 2.014621 6.417490 21 1 0 4.902623 2.785265 7.684153 22 1 0 4.132847 3.754157 6.424661 23 1 0 6.502957 1.851995 6.090955 24 1 0 6.189057 3.353386 5.222293 25 8 0 5.579059 1.490024 3.444779 26 1 0 2.090439 2.091576 3.427205 27 1 0 0.933537 1.016143 4.192292 28 1 0 1.988470 -0.536220 2.066204 29 7 0 2.062570 1.255716 1.067259 30 6 0 3.390147 1.287279 0.845670 31 6 0 3.708648 2.300287 -0.235031 32 6 0 2.330412 2.672037 -0.807632 33 6 0 1.345449 2.310709 0.323503 34 1 0 1.143979 3.163281 0.986652 35 1 0 0.390117 1.944901 -0.054138 36 1 0 2.249992 3.721585 -1.097689 37 1 0 2.113798 2.063078 -1.690325 38 1 0 4.216935 3.153294 0.234355 39 1 0 4.405565 1.876829 -0.963125 40 8 0 4.223459 0.594631 1.472434 41 1 0 -0.566759 1.131455 1.924493 42 1 0 -0.376281 -0.343486 2.843030 43 1 0 -1.431282 -0.833848 0.641144 44 1 0 -0.019910 -0.209385 -0.218809 45 1 0 0.128068 -1.656035 0.782132 46 1 0 5.033888 1.072442 2.677986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532773 0.000000 3 C 2.576676 1.537016 0.000000 4 C 3.958901 2.588241 1.561233 0.000000 5 C 4.944169 3.781246 2.580370 1.553234 0.000000 6 C 5.249232 4.187599 3.407074 2.574814 1.537373 7 C 6.408875 5.536326 4.653732 3.952532 2.580877 8 H 6.820349 6.028399 5.367263 4.735486 3.519002 9 H 6.286584 5.614573 4.626543 4.224566 2.840428 10 H 7.286492 6.302312 5.295817 4.368885 2.892221 11 H 5.705022 4.495260 3.941876 2.857135 2.173513 12 H 4.426979 3.542107 3.043590 2.680629 2.123869 13 H 4.857313 3.957187 2.576570 2.155283 1.090170 14 N 6.294238 5.043477 3.792679 2.508178 1.485601 15 C 7.022323 5.881361 4.470170 3.419993 2.492718 16 C 8.425474 7.198781 5.856240 4.647104 3.777660 17 C 8.441998 7.063586 5.935446 4.490116 3.816079 18 C 7.258112 5.876560 4.862594 3.370336 2.610432 19 H 7.653393 6.331883 5.389144 3.971153 2.956326 20 H 6.919126 5.452135 4.663726 3.105592 2.826126 21 H 9.387019 7.996873 6.917905 5.444667 4.673743 22 H 8.502559 7.077076 6.027385 4.581754 4.267476 23 H 9.068986 7.907780 6.538763 5.388767 4.279757 24 H 8.904729 7.705035 6.334679 5.219251 4.555531 25 O 6.877139 5.943192 4.425375 3.786306 2.980080 26 H 4.577578 3.210348 2.180108 1.095581 2.185281 27 H 4.072674 2.579488 2.192676 1.096205 2.178745 28 H 2.704973 2.136286 1.096552 2.168571 2.526476 29 N 3.109724 2.504593 1.479971 2.503798 3.451247 30 C 4.226004 3.751687 2.465442 3.136202 3.571803 31 C 5.121476 4.813338 3.760768 4.413960 4.972052 32 C 4.550060 4.396476 3.806676 4.681941 5.631921 33 C 3.454745 3.007451 2.624229 3.501243 4.713037 34 H 4.126137 3.344091 2.987927 3.398712 4.728149 35 H 2.827679 2.699973 2.888132 3.982699 5.291023 36 H 5.419308 5.193589 4.686588 5.384380 6.402071 37 H 4.399389 4.618854 4.220801 5.347680 6.260416 38 H 5.978491 5.453086 4.308220 4.605493 5.091589 39 H 5.652549 5.562594 4.509489 5.267804 5.633574 40 O 4.807201 4.290914 2.829492 3.206286 3.055927 41 H 2.182032 1.097776 2.175961 2.890353 4.325166 42 H 2.152241 1.096779 2.128736 2.689660 3.689116 43 H 1.094220 2.172610 3.516557 4.747540 5.802670 44 H 1.095032 2.200152 2.877760 4.375545 5.399885 45 H 1.096021 2.178734 2.840127 4.216376 4.882702 46 H 5.991451 5.184900 3.648027 3.328807 2.704843 6 7 8 9 10 6 C 0.000000 7 C 1.531840 0.000000 8 H 2.171631 1.093969 0.000000 9 H 2.181671 1.095791 1.767709 0.000000 10 H 2.196785 1.096243 1.764292 1.769362 0.000000 11 H 1.097743 2.180539 2.507062 3.093549 2.570448 12 H 1.097316 2.156989 2.488746 2.513032 3.087602 13 H 2.138060 2.731809 3.733368 2.547468 3.114424 14 N 2.497650 3.088446 4.079530 3.470454 2.835018 15 C 3.634241 3.901903 4.956944 4.018162 3.479899 16 C 4.684530 4.779933 5.733477 5.046486 4.065796 17 C 4.479377 4.800590 5.607373 5.372364 4.094087 18 C 3.029521 3.556391 4.317262 4.267279 3.056748 19 H 2.834480 3.002354 3.591947 3.856632 2.355458 20 H 3.175231 4.057141 4.701819 4.852940 3.771648 21 H 5.085489 5.202457 5.877868 5.852028 4.353529 22 H 5.092551 5.650022 6.466062 6.222862 5.052783 23 H 4.956678 4.702943 5.593908 4.901990 3.839648 24 H 5.630618 5.798155 6.782649 5.979755 5.123591 25 O 4.248621 4.434955 5.526788 4.230478 4.172890 26 H 3.452189 4.732552 5.595086 5.004289 4.953322 27 H 2.627600 4.143872 4.736382 4.630820 4.593460 28 H 3.121184 4.117850 4.800782 3.891303 4.872093 29 N 4.610314 5.713842 6.550632 5.537458 6.224595 30 C 4.886642 5.711032 6.657473 5.366502 6.088083 31 C 6.356928 7.170897 8.143957 6.807336 7.466908 32 C 6.922094 7.953126 8.846279 7.687147 8.361344 33 C 5.882374 7.092155 7.908849 6.986374 7.568694 34 H 5.945538 7.238705 8.068799 7.279345 7.611110 35 H 6.265684 7.535044 8.249373 7.443832 8.124104 36 H 7.748921 8.820636 9.736626 8.612432 9.157497 37 H 7.437949 8.420716 9.260501 8.061492 8.924875 38 H 6.577469 7.365691 8.393064 7.080363 7.507527 39 H 6.958471 7.605488 8.572854 7.098943 7.909464 40 O 4.309854 4.852034 5.838726 4.384493 5.168107 41 H 4.863030 6.305759 6.824781 6.484464 6.974920 42 H 3.701896 5.071836 5.404344 5.294055 5.889645 43 H 5.955834 7.152640 7.450182 7.110113 8.061721 44 H 5.943026 7.065128 7.582492 6.844150 7.885754 45 H 5.003206 5.966341 6.305385 5.722860 6.918726 46 H 4.041412 4.377724 5.457458 4.044979 4.372108 11 12 13 14 15 11 H 0.000000 12 H 1.747558 0.000000 13 H 3.052828 2.481827 0.000000 14 N 2.766262 3.409288 2.061329 0.000000 15 C 4.041950 4.499358 2.554914 1.318736 0.000000 16 C 4.847890 5.673714 4.004600 2.339253 1.501648 17 C 4.285840 5.504149 4.424708 2.383971 2.377079 18 C 2.748476 4.043671 3.434275 1.486612 2.323739 19 H 2.457155 3.902336 3.735279 2.112694 2.962871 20 H 2.624387 4.032508 3.825734 2.118579 3.127191 21 H 4.777529 6.152274 5.297032 3.283512 3.291078 22 H 4.828623 6.034419 4.926553 2.936275 2.916949 23 H 5.179859 5.978942 4.384833 2.933773 2.118526 24 H 5.819146 6.565876 4.688956 3.183549 2.149829 25 O 4.888750 4.924900 2.559277 2.343961 1.288997 26 H 3.626468 3.730934 2.714697 2.532627 3.179301 27 H 2.514170 2.643529 3.015158 3.039761 4.154587 28 H 3.895931 2.622975 2.182862 3.891612 4.516500 29 N 5.200153 4.397610 3.188376 4.329462 4.617719 30 C 5.621268 4.856139 3.000728 4.188513 4.101924 31 C 7.036936 6.355947 4.443213 5.358974 5.041578 32 C 7.485810 6.760205 5.283937 6.189891 6.114907 33 C 6.320142 5.655771 4.595589 5.429625 5.667687 34 H 6.219157 5.853074 4.824075 5.233154 5.500027 35 H 6.661327 5.866806 5.217409 6.179857 6.563483 36 H 8.230014 7.653471 6.142437 6.798574 6.653103 37 H 8.070520 7.142214 5.812274 6.974409 6.932418 38 H 7.178391 6.747429 4.663715 5.170557 4.674003 39 H 7.739937 6.927730 4.937650 6.033866 5.592721 40 O 5.175830 4.406110 2.216002 3.604544 3.392157 41 H 4.995896 4.355631 4.640726 5.391825 6.211743 42 H 3.855668 2.952685 4.046348 4.997413 6.015468 43 H 6.278882 5.072208 5.825912 7.151833 7.964925 44 H 6.473361 5.216294 5.179302 6.657058 7.213345 45 H 5.590962 4.085229 4.652675 6.316229 7.032009 46 H 4.809817 4.510580 2.033259 2.612906 2.003493 16 17 18 19 20 16 C 0.000000 17 C 1.540657 0.000000 18 C 2.430196 1.541861 0.000000 19 H 3.005809 2.208426 1.094092 0.000000 20 H 3.327517 2.214777 1.092824 1.773513 0.000000 21 H 2.207834 1.091191 2.195540 2.414600 2.820779 22 H 2.173764 1.093767 2.175541 3.045006 2.383826 23 H 1.098113 2.212758 2.986477 3.199811 4.016613 24 H 1.092549 2.231043 3.352710 4.043859 4.099783 25 O 2.419962 3.593377 3.582118 4.170186 4.309838 26 H 4.265293 4.119620 3.318291 4.160848 3.019584 27 H 5.201646 4.726324 3.462991 3.957193 2.900259 28 H 5.979448 6.212988 5.085528 5.444745 5.070026 29 N 5.983612 6.301559 5.531024 6.225594 5.421700 30 C 5.467151 6.102450 5.551615 6.251184 5.688702 31 C 6.220888 6.949941 6.650599 7.458094 6.766932 32 C 7.293476 7.782497 7.360393 8.201520 7.257020 33 C 6.889855 7.111637 6.475802 7.283656 6.210003 34 H 6.564528 6.626038 6.090620 6.983510 5.714910 35 H 7.819170 7.939826 7.170358 7.913901 6.808147 36 H 7.687605 8.137842 7.864627 8.782140 7.710747 37 H 8.186366 8.718820 8.207239 8.982683 8.117292 38 H 5.661507 6.431305 6.362970 7.250063 6.516556 39 H 6.769442 7.662724 7.400092 8.142957 7.623151 40 O 4.817297 5.624340 5.071655 5.637104 5.424954 41 H 7.421793 7.167666 6.082469 6.655752 5.512720 42 H 7.269872 6.975230 5.644861 5.947703 5.160171 43 H 9.328874 9.224676 7.992355 8.356032 7.547058 44 H 8.630513 8.780240 7.728706 8.223972 7.439856 45 H 8.479901 8.587691 7.348247 7.618914 7.132391 46 H 3.356132 4.342079 4.039027 4.619644 4.612729 21 22 23 24 25 21 H 0.000000 22 H 1.765681 0.000000 23 H 2.443428 3.057286 0.000000 24 H 2.835212 2.415430 1.762748 0.000000 25 O 4.484140 4.012173 2.826103 2.646465 0.000000 26 H 5.148902 3.990032 5.159775 4.648997 3.540148 27 H 5.574633 4.766107 5.943231 5.843295 4.729082 28 H 7.147440 6.480883 6.502521 6.537191 4.347236 29 N 7.361298 6.263387 6.731277 6.220323 4.251258 30 C 7.162151 6.145098 6.125480 5.590843 3.404087 31 C 8.023358 6.829728 6.930168 6.086365 4.206657 32 C 8.873528 7.531654 8.103894 7.191201 5.480316 33 C 8.188887 6.861288 7.750730 6.967486 5.323471 34 H 7.689397 6.233331 7.516117 6.590114 5.339674 35 H 8.997226 7.697810 8.668195 7.965692 6.274906 36 H 9.221383 7.754480 8.559186 7.456137 6.057769 37 H 9.807137 8.531665 8.936307 8.127541 6.221392 38 H 7.490335 6.219968 6.420205 5.367386 3.863764 39 H 8.709062 7.627459 7.359329 6.604580 4.577808 40 O 6.621601 5.874978 5.301680 5.053291 2.555293 41 H 8.113133 7.015439 8.237686 7.839229 6.341209 42 H 7.816162 7.067602 7.917895 7.901356 6.260187 43 H 10.140035 9.244371 9.993315 9.827992 7.899724 44 H 9.780393 8.780134 9.306460 8.991674 6.903501 45 H 9.495231 8.783312 9.007168 9.030223 6.833789 46 H 5.292703 4.694789 3.796606 3.607024 1.029348 26 27 28 29 30 26 H 0.000000 27 H 1.755088 0.000000 28 H 2.961087 2.836012 0.000000 29 N 2.503754 3.331357 2.052905 0.000000 30 C 3.000076 4.160328 2.603758 1.346313 0.000000 31 C 4.009256 5.380656 4.037385 2.344497 1.515105 32 C 4.281164 5.449080 4.320737 2.364936 2.402914 33 C 3.199375 4.100378 3.399337 1.476634 2.345391 34 H 2.828540 3.864015 3.945239 2.118753 2.929937 35 H 3.877158 4.380646 3.634081 2.128287 3.200359 36 H 4.812178 6.085751 5.311075 3.286737 3.316993 37 H 5.117662 6.090506 4.569854 2.873800 2.943161 38 H 3.980392 5.568966 4.683401 2.989285 2.130562 39 H 4.967990 6.274877 4.565303 3.161940 2.156475 40 O 3.257568 4.289392 2.574211 2.295788 1.251801 41 H 3.200106 2.721599 3.054574 2.768332 4.104296 42 H 3.515038 2.320501 2.496528 3.414499 4.564518 43 H 5.359362 4.650321 3.716730 4.093270 5.271356 44 H 4.800147 4.676408 3.059689 2.852580 3.873191 45 H 4.989178 4.406643 2.522681 3.507405 4.394121 46 H 3.203725 4.371403 3.498091 3.384783 2.470915 31 32 33 34 35 31 C 0.000000 32 C 1.538052 0.000000 33 C 2.428329 1.542781 0.000000 34 H 2.968973 2.206445 1.098743 0.000000 35 H 3.342405 2.204818 1.090452 1.770876 0.000000 36 H 2.211774 1.091857 2.197397 2.424757 2.775741 37 H 2.172026 1.094029 2.169604 3.052409 2.379526 38 H 1.098317 2.208238 2.993882 3.163718 4.023429 39 H 1.093220 2.227733 3.347831 4.011799 4.117609 40 O 2.467738 3.619108 3.542303 4.039449 4.341447 41 H 4.930398 4.269836 2.758686 2.816822 2.343563 42 H 5.757660 5.454071 4.044394 4.249087 3.770631 43 H 6.083533 5.342333 4.207062 4.767430 3.394460 44 H 4.494537 3.764746 2.917050 3.765986 2.199133 45 H 5.432096 5.109782 4.174616 4.929474 3.706043 46 H 3.427759 4.692230 4.547690 4.729018 5.458048 36 37 38 39 40 36 H 0.000000 37 H 1.766468 0.000000 38 H 2.442573 3.052237 0.000000 39 H 2.840373 2.411577 1.760370 0.000000 40 O 4.503104 4.075543 2.842471 2.758468 0.000000 41 H 4.876109 4.595673 5.461514 5.798097 4.841357 42 H 6.241104 5.704677 6.334847 6.502512 4.890420 43 H 6.109606 5.137657 6.925687 6.632513 5.891324 44 H 4.623571 3.447050 5.428059 4.948850 4.638203 45 H 6.079070 4.887532 6.336288 5.815843 4.723795 46 H 5.387370 5.347002 3.311901 3.781471 1.529201 41 42 43 44 45 41 H 0.000000 42 H 1.747983 0.000000 43 H 2.501360 2.490338 0.000000 44 H 2.586627 3.085424 1.766762 0.000000 45 H 3.091581 2.494885 1.768458 1.765383 0.000000 46 H 5.651414 5.594821 7.041384 5.964510 5.925025 46 46 H 0.000000 Stoichiometry C15H27N2O2(1+) Framework group C1[X(C15H27N2O2)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.645698 2.487531 0.034824 2 6 0 -2.404661 2.135608 -0.793048 3 6 0 -1.508084 1.061615 -0.156569 4 6 0 -0.115161 0.929780 -0.849269 5 6 0 1.047115 0.938038 0.181062 6 6 0 1.584218 2.350601 0.463379 7 6 0 2.557933 2.435168 1.642896 8 1 0 2.865084 3.471402 1.812145 9 1 0 2.093602 2.071070 2.566253 10 1 0 3.468381 1.848114 1.474962 11 1 0 2.031909 2.771246 -0.446386 12 1 0 0.707450 2.975496 0.675242 13 1 0 0.667166 0.534116 1.119654 14 7 0 2.136733 0.015485 -0.229595 15 6 0 2.326667 -1.200265 0.244686 16 6 0 3.590690 -1.816272 -0.282312 17 6 0 3.919945 -0.929669 -1.498515 18 6 0 3.194221 0.397996 -1.201921 19 1 0 3.848749 1.143236 -0.740134 20 1 0 2.732452 0.845257 -2.085659 21 1 0 4.991959 -0.783616 -1.640472 22 1 0 3.519872 -1.381133 -2.410901 23 1 0 4.352994 -1.760446 0.506123 24 1 0 3.442987 -2.873824 -0.513465 25 8 0 1.585783 -1.854148 1.072357 26 1 0 -0.092349 0.002162 -1.431765 27 1 0 0.026003 1.748198 -1.564762 28 1 0 -1.342784 1.353308 0.887471 29 7 0 -2.181617 -0.253743 -0.075942 30 6 0 -1.743094 -1.216188 0.757098 31 6 0 -2.538870 -2.487236 0.540942 32 6 0 -3.698724 -2.044446 -0.366957 33 6 0 -3.175118 -0.760659 -1.043641 34 1 0 -2.686545 -0.968105 -2.005670 35 1 0 -3.963475 -0.027649 -1.217638 36 1 0 -3.989785 -2.800717 -1.098728 37 1 0 -4.579152 -1.806910 0.237462 38 1 0 -1.882065 -3.224850 0.060491 39 1 0 -2.847297 -2.913318 1.499303 40 8 0 -0.796230 -1.069885 1.562733 41 1 0 -2.682555 1.842167 -1.813724 42 1 0 -1.787524 3.035633 -0.902680 43 1 0 -4.227046 3.270869 -0.460889 44 1 0 -4.308362 1.629113 0.186776 45 1 0 -3.361116 2.860368 1.025413 46 1 0 0.650917 -1.490733 1.303683 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5324029 0.2566774 0.2056804 Standard basis: 6-31G(d) (6D, 7F) There are 339 symmetry adapted cartesian basis functions of A symmetry. There are 339 symmetry adapted basis functions of A symmetry. 339 basis functions, 640 primitive gaussians, 339 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1612.2093343014 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 339 RedAO= T EigKep= 2.36D-03 NBF= 339 NBsUse= 339 1.00D-06 EigRej= -1.00D+00 NBFU= 339 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134864/Gau-1891055.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000447 0.000033 0.000188 Ang= 0.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -847.647567086 A.U. after 9 cycles NFock= 9 Conv=0.82D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013879 -0.000010051 -0.000007249 2 6 0.000010823 0.000012585 0.000020952 3 6 0.000126443 -0.000116516 -0.000054686 4 6 -0.000164560 0.000055223 0.000084803 5 6 -0.000050852 0.000018414 -0.000195054 6 6 0.000011764 0.000017202 0.000021742 7 6 0.000009398 -0.000002923 0.000019558 8 1 -0.000001877 -0.000000802 -0.000002042 9 1 0.000002677 -0.000005290 -0.000010035 10 1 -0.000000651 0.000007912 0.000005634 11 1 0.000005636 0.000011155 0.000005234 12 1 0.000005410 -0.000000632 0.000001857 13 1 -0.000019474 0.000053068 -0.000041097 14 7 0.000088182 -0.000162476 0.000099584 15 6 0.000167063 -0.000016133 -0.000288556 16 6 0.000054240 -0.000040372 -0.000066283 17 6 -0.000040311 0.000019687 0.000026411 18 6 -0.000005777 0.000028931 -0.000061151 19 1 0.000015724 0.000001546 0.000000124 20 1 -0.000005857 -0.000006543 0.000008253 21 1 0.000009182 0.000000048 -0.000003702 22 1 -0.000016676 -0.000006877 -0.000000650 23 1 0.000013786 -0.000007480 -0.000014257 24 1 -0.000006016 0.000004095 0.000024591 25 8 -0.000075816 0.000156374 0.000008459 26 1 -0.000008939 0.000010971 0.000042826 27 1 -0.000001204 0.000043669 -0.000023482 28 1 0.000016299 -0.000001901 -0.000018296 29 7 -0.000078107 0.000038040 -0.000049044 30 6 0.000191738 -0.000222936 0.000116573 31 6 0.000009292 0.000005230 -0.000095987 32 6 0.000005037 -0.000010712 0.000030633 33 6 0.000024409 -0.000009329 0.000009443 34 1 -0.000007520 0.000015587 -0.000014364 35 1 0.000000067 0.000006549 0.000012162 36 1 -0.000001473 0.000001774 -0.000009943 37 1 0.000004368 -0.000010647 0.000002147 38 1 -0.000021414 0.000028635 0.000019753 39 1 0.000008640 0.000022484 0.000023610 40 8 -0.000086772 0.000265807 0.000032856 41 1 -0.000001410 0.000009249 -0.000004840 42 1 0.000001078 -0.000004715 -0.000007522 43 1 -0.000003089 0.000001895 0.000001947 44 1 0.000005962 -0.000005597 -0.000001960 45 1 0.000005271 -0.000002711 0.000000355 46 1 -0.000180814 -0.000191487 0.000350695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000350695 RMS 0.000072462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000424744 RMS 0.000048323 Search for a local minimum. Step number 28 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 28 DE= -1.40D-05 DEPred=-1.34D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.14D-01 DXNew= 3.7484D+00 3.4085D-01 Trust test= 1.04D+00 RLast= 1.14D-01 DXMaxT set to 2.23D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 -1 1 1 0 0 1 0 Eigenvalues --- 0.00022 0.00223 0.00270 0.00285 0.00307 Eigenvalues --- 0.00407 0.00463 0.00520 0.00917 0.00976 Eigenvalues --- 0.01019 0.01084 0.01201 0.01548 0.01614 Eigenvalues --- 0.02010 0.02943 0.03119 0.03177 0.03472 Eigenvalues --- 0.03504 0.03547 0.03617 0.03645 0.03782 Eigenvalues --- 0.04348 0.04725 0.04743 0.04778 0.04879 Eigenvalues --- 0.04957 0.05070 0.05173 0.05209 0.05308 Eigenvalues --- 0.05310 0.05507 0.05530 0.05590 0.05658 Eigenvalues --- 0.05770 0.05858 0.05992 0.06172 0.06682 Eigenvalues --- 0.06886 0.06918 0.07283 0.07631 0.08002 Eigenvalues --- 0.08222 0.08366 0.08432 0.08493 0.08566 Eigenvalues --- 0.08614 0.08660 0.08808 0.09387 0.09529 Eigenvalues --- 0.10599 0.11026 0.11476 0.12460 0.12505 Eigenvalues --- 0.13200 0.15944 0.15977 0.15992 0.16031 Eigenvalues --- 0.16050 0.16102 0.17031 0.17812 0.18659 Eigenvalues --- 0.19346 0.20473 0.21745 0.22122 0.22235 Eigenvalues --- 0.22690 0.22943 0.23557 0.24819 0.24999 Eigenvalues --- 0.27357 0.27475 0.27817 0.27912 0.27993 Eigenvalues --- 0.28126 0.28280 0.28483 0.29041 0.29103 Eigenvalues --- 0.29912 0.30128 0.31870 0.31897 0.31925 Eigenvalues --- 0.31946 0.31980 0.31997 0.32001 0.32021 Eigenvalues --- 0.32028 0.32048 0.32062 0.32068 0.32092 Eigenvalues --- 0.32103 0.32129 0.32141 0.32162 0.32193 Eigenvalues --- 0.32230 0.32255 0.32279 0.32342 0.32473 Eigenvalues --- 0.32567 0.32683 0.35160 0.35751 0.36043 Eigenvalues --- 0.37040 0.37878 0.41397 0.46098 0.48105 Eigenvalues --- 0.82668 0.91659 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-6.01453379D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.89459 0.11592 1.10471 -1.60336 0.25073 RFO-DIIS coefs: 0.09752 0.13989 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00144874 RMS(Int)= 0.00015354 Iteration 2 RMS(Cart)= 0.00002975 RMS(Int)= 0.00010866 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00010866 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89652 0.00001 -0.00013 0.00011 -0.00001 2.89651 R2 2.06778 0.00000 0.00002 -0.00001 0.00001 2.06779 R3 2.06931 0.00000 0.00002 -0.00001 0.00001 2.06932 R4 2.07118 0.00000 0.00002 -0.00002 0.00001 2.07119 R5 2.90454 -0.00000 -0.00003 0.00002 -0.00001 2.90452 R6 2.07450 0.00001 0.00003 -0.00002 0.00001 2.07451 R7 2.07261 -0.00000 0.00008 -0.00005 0.00002 2.07263 R8 2.95030 0.00004 0.00034 0.00011 0.00033 2.95063 R9 2.07218 0.00001 -0.00003 0.00002 -0.00001 2.07217 R10 2.79674 -0.00004 -0.00011 0.00000 -0.00008 2.79666 R11 2.93519 0.00005 0.00009 0.00000 0.00012 2.93530 R12 2.07035 0.00000 -0.00004 0.00004 0.00000 2.07035 R13 2.07153 -0.00001 0.00016 -0.00017 -0.00001 2.07152 R14 2.90521 -0.00001 -0.00006 0.00009 0.00002 2.90524 R15 2.06012 -0.00000 0.00001 -0.00002 -0.00001 2.06011 R16 2.80738 0.00006 0.00044 0.00002 0.00033 2.80771 R17 2.89476 0.00001 -0.00012 0.00013 0.00001 2.89477 R18 2.07443 0.00001 -0.00001 -0.00000 -0.00001 2.07442 R19 2.07363 -0.00000 0.00010 -0.00009 0.00001 2.07364 R20 2.06730 0.00000 0.00003 -0.00003 0.00001 2.06731 R21 2.07075 0.00001 -0.00002 0.00002 0.00001 2.07075 R22 2.07160 0.00001 0.00003 -0.00003 0.00000 2.07160 R23 2.49205 0.00002 0.00004 0.00008 0.00009 2.49214 R24 2.80929 -0.00003 0.00013 -0.00010 0.00003 2.80932 R25 2.83770 -0.00004 -0.00007 -0.00009 -0.00014 2.83757 R26 2.43585 -0.00042 0.00023 -0.00043 -0.00011 2.43574 R27 2.91142 0.00003 0.00002 0.00013 0.00011 2.91153 R28 2.07513 0.00001 0.00002 -0.00001 0.00001 2.07514 R29 2.06462 -0.00001 0.00006 -0.00006 0.00000 2.06462 R30 2.91370 0.00001 -0.00006 0.00006 0.00001 2.91370 R31 2.06205 -0.00000 0.00004 -0.00002 0.00001 2.06207 R32 2.06692 0.00000 0.00004 -0.00004 0.00000 2.06692 R33 2.06753 0.00000 0.00006 -0.00006 0.00000 2.06754 R34 2.06514 0.00000 0.00003 -0.00003 -0.00000 2.06514 R35 1.94519 -0.00021 -0.00060 0.00018 -0.00030 1.94489 R36 2.54416 -0.00001 0.00008 -0.00004 0.00004 2.54421 R37 2.79043 -0.00002 0.00016 -0.00018 -0.00002 2.79041 R38 2.86313 0.00006 -0.00026 0.00030 0.00004 2.86317 R39 2.36556 -0.00022 0.00024 -0.00032 -0.00011 2.36545 R40 2.90650 -0.00002 0.00013 -0.00013 -0.00001 2.90649 R41 2.07552 0.00002 -0.00010 0.00010 -0.00001 2.07551 R42 2.06589 -0.00002 0.00014 -0.00012 0.00001 2.06590 R43 2.91543 -0.00001 -0.00007 0.00009 0.00002 2.91545 R44 2.06331 0.00000 0.00003 -0.00002 0.00001 2.06332 R45 2.06742 0.00000 0.00004 -0.00003 0.00001 2.06742 R46 2.07632 0.00001 0.00002 -0.00001 0.00001 2.07634 R47 2.06066 -0.00001 0.00007 -0.00006 0.00001 2.06066 R48 2.88977 -0.00011 -0.00058 0.00004 -0.00043 2.88934 A1 1.92821 -0.00001 -0.00000 0.00000 0.00000 1.92821 A2 1.96594 0.00001 -0.00013 0.00010 -0.00003 1.96591 A3 1.93481 -0.00000 0.00011 -0.00010 0.00001 1.93482 A4 1.87816 0.00000 -0.00001 0.00002 0.00001 1.87817 A5 1.87955 0.00000 -0.00001 0.00001 0.00001 1.87956 A6 1.87379 -0.00000 0.00004 -0.00003 0.00000 1.87380 A7 1.99223 0.00002 -0.00018 0.00019 0.00001 1.99224 A8 1.93755 -0.00000 0.00004 -0.00006 -0.00001 1.93754 A9 1.89775 -0.00001 0.00021 -0.00017 0.00003 1.89779 A10 1.92400 -0.00001 0.00010 -0.00013 -0.00003 1.92397 A11 1.86144 0.00000 -0.00011 0.00011 0.00001 1.86145 A12 1.84300 0.00001 -0.00006 0.00006 -0.00000 1.84300 A13 1.97764 -0.00001 0.00033 -0.00042 -0.00005 1.97759 A14 1.87164 0.00001 0.00005 0.00003 0.00004 1.87168 A15 1.95856 0.00000 0.00005 -0.00011 -0.00002 1.95854 A16 1.88642 0.00000 -0.00024 0.00015 -0.00004 1.88638 A17 1.93388 -0.00000 -0.00026 0.00056 0.00015 1.93403 A18 1.82674 -0.00000 0.00005 -0.00020 -0.00009 1.82665 A19 1.95288 -0.00024 -0.00075 -0.00025 -0.00060 1.95228 A20 1.90284 0.00008 -0.00003 0.00043 0.00020 1.90304 A21 1.91925 0.00007 0.00048 -0.00024 0.00020 1.91945 A22 1.91942 0.00006 0.00028 -0.00015 0.00005 1.91948 A23 1.90989 0.00009 0.00023 0.00020 0.00028 1.91017 A24 1.85712 -0.00006 -0.00019 0.00002 -0.00010 1.85701 A25 1.96939 -0.00002 0.00008 -0.00007 0.00007 1.96946 A26 1.88425 -0.00004 -0.00013 -0.00034 -0.00032 1.88393 A27 1.94139 0.00011 0.00002 0.00083 0.00047 1.94186 A28 1.87978 0.00005 -0.00001 0.00011 0.00001 1.87979 A29 1.94454 -0.00010 -0.00006 -0.00042 -0.00022 1.94431 A30 1.83747 -0.00001 0.00010 -0.00014 -0.00002 1.83745 A31 1.99786 0.00000 -0.00002 0.00005 0.00003 1.99789 A32 1.92024 -0.00001 0.00006 -0.00015 -0.00009 1.92015 A33 1.85412 0.00000 -0.00011 0.00023 0.00013 1.85425 A34 1.93666 -0.00000 0.00003 -0.00004 -0.00001 1.93664 A35 1.90476 0.00000 0.00012 -0.00015 -0.00002 1.90473 A36 1.84175 0.00000 -0.00010 0.00007 -0.00002 1.84173 A37 1.92825 -0.00000 0.00001 0.00000 0.00001 1.92826 A38 1.94028 -0.00000 0.00012 -0.00011 0.00001 1.94029 A39 1.96102 -0.00001 -0.00008 0.00006 -0.00001 1.96101 A40 1.87899 0.00000 0.00001 -0.00001 -0.00000 1.87899 A41 1.87315 0.00000 -0.00004 0.00005 0.00000 1.87316 A42 1.87871 0.00001 -0.00002 0.00002 -0.00000 1.87871 A43 2.18796 0.00003 -0.00000 -0.00005 -0.00010 2.18786 A44 2.14450 0.00001 -0.00002 0.00021 0.00022 2.14472 A45 1.94979 -0.00003 0.00001 -0.00012 -0.00007 1.94972 A46 1.95326 0.00005 0.00004 0.00013 0.00013 1.95338 A47 2.23421 -0.00003 -0.00046 -0.00015 -0.00045 2.23376 A48 2.09563 -0.00002 0.00043 0.00002 0.00033 2.09596 A49 1.79349 -0.00003 -0.00008 -0.00001 -0.00005 1.79344 A50 1.88758 -0.00000 0.00017 -0.00011 0.00005 1.88763 A51 1.93642 0.00002 -0.00026 0.00030 0.00002 1.93644 A52 1.97053 0.00000 0.00036 -0.00010 0.00020 1.97073 A53 2.00304 0.00001 -0.00014 -0.00008 -0.00017 2.00287 A54 1.87022 -0.00001 -0.00004 -0.00000 -0.00004 1.87018 A55 1.81634 -0.00000 0.00013 -0.00006 0.00007 1.81641 A56 1.97108 -0.00001 0.00010 -0.00012 -0.00002 1.97106 A57 1.92069 0.00001 -0.00010 0.00009 -0.00000 1.92068 A58 1.95215 0.00001 -0.00013 0.00014 0.00001 1.95216 A59 1.92167 -0.00001 0.00006 -0.00012 -0.00006 1.92161 A60 1.88186 0.00000 -0.00005 0.00005 0.00000 1.88187 A61 1.81220 0.00002 -0.00009 0.00014 0.00003 1.81224 A62 1.90155 -0.00001 -0.00001 0.00001 0.00000 1.90155 A63 1.91097 0.00000 0.00001 0.00006 0.00008 1.91105 A64 1.96723 0.00001 -0.00015 -0.00002 -0.00011 1.96713 A65 1.97767 -0.00002 0.00028 -0.00021 0.00001 1.97768 A66 1.89160 0.00000 -0.00004 0.00003 -0.00001 1.89159 A67 2.07970 -0.00005 -0.00243 0.00003 -0.00176 2.07794 A68 2.11863 -0.00009 0.00008 -0.00027 -0.00009 2.11854 A69 2.18414 0.00006 -0.00013 0.00034 0.00015 2.18429 A70 1.95977 0.00003 -0.00014 0.00014 -0.00001 1.95976 A71 1.91810 -0.00003 0.00012 -0.00017 -0.00003 1.91807 A72 2.16644 0.00001 -0.00005 0.00001 -0.00001 2.16643 A73 2.19833 0.00002 -0.00007 0.00015 0.00004 2.19837 A74 1.81190 -0.00001 0.00004 -0.00012 -0.00006 1.81184 A75 1.88780 0.00001 0.00037 -0.00031 0.00005 1.88785 A76 1.92845 0.00000 -0.00034 0.00032 -0.00002 1.92843 A77 1.96718 -0.00002 0.00021 -0.00021 0.00001 1.96719 A78 2.00086 0.00001 -0.00016 0.00023 0.00004 2.00090 A79 1.86549 0.00000 -0.00010 0.00008 -0.00002 1.86547 A80 1.81577 0.00001 0.00005 -0.00011 -0.00003 1.81575 A81 1.97930 -0.00000 0.00010 -0.00008 0.00001 1.97931 A82 1.92118 -0.00001 -0.00002 0.00001 -0.00001 1.92117 A83 1.95291 -0.00001 0.00003 -0.00003 -0.00001 1.95290 A84 1.91217 0.00000 -0.00016 0.00021 0.00003 1.91220 A85 1.88192 0.00000 -0.00001 0.00001 0.00001 1.88193 A86 1.79935 -0.00001 -0.00003 -0.00007 -0.00008 1.79927 A87 1.91711 0.00002 -0.00017 0.00025 0.00007 1.91718 A88 1.93931 -0.00000 0.00012 -0.00016 -0.00005 1.93926 A89 1.95826 -0.00000 -0.00006 0.00006 0.00000 1.95827 A90 1.96490 0.00001 0.00011 -0.00003 0.00006 1.96496 A91 1.88460 -0.00001 0.00003 -0.00004 -0.00001 1.88459 A92 2.18294 0.00028 -0.00174 0.00054 -0.00044 2.18250 A93 3.03871 -0.00014 -0.00381 -0.00009 -0.00322 3.03550 D1 3.11946 0.00000 -0.00058 0.00054 -0.00004 3.11942 D2 -0.97631 0.00000 -0.00055 0.00046 -0.00009 -0.97640 D3 1.04385 -0.00000 -0.00048 0.00040 -0.00008 1.04377 D4 -1.06276 0.00000 -0.00069 0.00063 -0.00005 -1.06281 D5 1.12466 0.00000 -0.00065 0.00055 -0.00010 1.12456 D6 -3.13837 0.00000 -0.00058 0.00049 -0.00009 -3.13846 D7 1.03726 0.00000 -0.00065 0.00059 -0.00006 1.03720 D8 -3.05850 0.00000 -0.00061 0.00051 -0.00011 -3.05861 D9 -1.03835 -0.00000 -0.00054 0.00045 -0.00010 -1.03844 D10 -2.93118 0.00000 -0.00097 0.00159 0.00055 -2.93063 D11 -0.85107 0.00001 -0.00104 0.00154 0.00050 -0.85057 D12 1.14552 0.00001 -0.00093 0.00126 0.00040 1.14593 D13 1.15744 -0.00000 -0.00098 0.00164 0.00059 1.15803 D14 -3.04563 0.00000 -0.00105 0.00158 0.00053 -3.04510 D15 -1.04904 0.00001 -0.00094 0.00131 0.00044 -1.04860 D16 -0.83510 -0.00000 -0.00090 0.00157 0.00060 -0.83450 D17 1.24501 0.00000 -0.00097 0.00152 0.00055 1.24556 D18 -3.04158 0.00000 -0.00086 0.00124 0.00045 -3.04113 D19 2.28773 0.00001 -0.00150 0.00058 -0.00093 2.28680 D20 -1.86843 -0.00002 -0.00166 0.00052 -0.00112 -1.86955 D21 0.16142 0.00000 -0.00162 0.00066 -0.00102 0.16040 D22 0.21613 0.00000 -0.00160 0.00070 -0.00092 0.21521 D23 2.34315 -0.00002 -0.00176 0.00064 -0.00111 2.34204 D24 -1.91018 -0.00000 -0.00173 0.00078 -0.00101 -1.91119 D25 -1.77596 0.00001 -0.00138 0.00056 -0.00087 -1.77683 D26 0.35106 -0.00002 -0.00154 0.00050 -0.00106 0.35000 D27 2.38091 -0.00000 -0.00151 0.00064 -0.00096 2.37996 D28 -2.81620 -0.00001 0.00066 -0.00010 0.00058 -2.81562 D29 0.55943 -0.00002 0.00151 -0.00125 0.00027 0.55970 D30 1.23705 -0.00000 0.00039 0.00010 0.00054 1.23758 D31 -1.67051 -0.00001 0.00124 -0.00105 0.00023 -1.67028 D32 -0.79231 -0.00000 0.00078 -0.00023 0.00056 -0.79174 D33 2.58332 -0.00001 0.00162 -0.00139 0.00026 2.58358 D34 -1.58006 -0.00004 0.00073 0.00005 0.00069 -1.57937 D35 0.49524 -0.00001 0.00068 -0.00009 0.00052 0.49576 D36 2.50295 0.00001 0.00073 -0.00000 0.00056 2.50351 D37 2.58566 -0.00003 0.00107 -0.00023 0.00080 2.58645 D38 -1.62223 -0.00000 0.00102 -0.00036 0.00063 -1.62160 D39 0.38548 0.00003 0.00108 -0.00028 0.00067 0.38615 D40 0.55162 -0.00005 0.00100 -0.00028 0.00073 0.55235 D41 2.62691 -0.00002 0.00095 -0.00042 0.00057 2.62748 D42 -1.64856 0.00001 0.00101 -0.00033 0.00061 -1.64795 D43 2.96619 -0.00002 -0.00019 -0.00030 -0.00034 2.96584 D44 -1.12236 -0.00003 -0.00011 -0.00044 -0.00041 -1.12277 D45 0.86301 -0.00002 -0.00026 -0.00030 -0.00042 0.86259 D46 0.88830 0.00000 -0.00007 0.00010 0.00001 0.88831 D47 3.08294 -0.00001 0.00000 -0.00004 -0.00006 3.08288 D48 -1.21488 -0.00000 -0.00014 0.00009 -0.00006 -1.21494 D49 -1.11851 0.00004 -0.00015 0.00043 0.00016 -1.11836 D50 1.07613 0.00003 -0.00008 0.00029 0.00009 1.07622 D51 3.06150 0.00003 -0.00022 0.00042 0.00008 3.06158 D52 -1.74513 -0.00003 0.00188 0.00048 0.00229 -1.74283 D53 1.44687 -0.00006 0.00165 -0.00053 0.00095 1.44782 D54 2.32420 -0.00002 0.00181 0.00025 0.00201 2.32622 D55 -0.76699 -0.00005 0.00157 -0.00076 0.00067 -0.76632 D56 0.29140 -0.00003 0.00180 0.00041 0.00213 0.29353 D57 -2.79979 -0.00005 0.00156 -0.00060 0.00079 -2.79900 D58 -3.09956 -0.00000 -0.00035 0.00016 -0.00020 -3.09976 D59 -1.01451 -0.00001 -0.00026 0.00007 -0.00019 -1.01470 D60 1.09231 -0.00000 -0.00025 0.00006 -0.00020 1.09211 D61 0.99758 0.00001 -0.00044 0.00036 -0.00009 0.99750 D62 3.08264 0.00000 -0.00035 0.00027 -0.00008 3.08256 D63 -1.09373 0.00001 -0.00034 0.00026 -0.00009 -1.09382 D64 -1.02470 0.00000 -0.00041 0.00038 -0.00003 -1.02474 D65 1.06035 0.00000 -0.00032 0.00029 -0.00003 1.06032 D66 -3.11602 0.00000 -0.00031 0.00028 -0.00004 -3.11605 D67 -3.04621 -0.00004 0.00005 -0.00091 -0.00106 -3.04727 D68 0.08119 -0.00008 0.00069 -0.00113 -0.00071 0.08047 D69 0.04982 -0.00002 0.00025 0.00001 0.00016 0.04998 D70 -3.10597 -0.00005 0.00089 -0.00021 0.00051 -3.10546 D71 -2.96859 0.00004 -0.00003 0.00079 0.00091 -2.96769 D72 1.21442 0.00003 0.00021 0.00073 0.00101 1.21543 D73 -0.85156 0.00003 0.00025 0.00065 0.00097 -0.85059 D74 0.21724 0.00002 -0.00025 -0.00010 -0.00027 0.21697 D75 -1.88294 0.00000 -0.00001 -0.00015 -0.00017 -1.88310 D76 2.33427 0.00000 0.00003 -0.00023 -0.00020 2.33407 D77 -0.29374 0.00001 -0.00013 0.00009 0.00003 -0.29370 D78 1.79393 0.00000 0.00032 -0.00007 0.00025 1.79418 D79 -2.44285 0.00000 0.00022 0.00004 0.00025 -2.44260 D80 2.86078 0.00005 -0.00071 0.00030 -0.00027 2.86050 D81 -1.33474 0.00003 -0.00026 0.00013 -0.00005 -1.33480 D82 0.71167 0.00004 -0.00035 0.00024 -0.00005 0.71161 D83 0.19126 -0.00012 -0.00224 -0.00001 -0.00272 0.18854 D84 -2.96555 -0.00015 -0.00156 -0.00024 -0.00236 -2.96791 D85 0.40201 -0.00001 0.00001 -0.00019 -0.00019 0.40182 D86 2.52277 -0.00001 -0.00001 -0.00012 -0.00015 2.52262 D87 -1.65654 -0.00000 -0.00008 -0.00006 -0.00016 -1.65670 D88 -1.62707 0.00001 -0.00031 -0.00001 -0.00031 -1.62738 D89 0.49370 0.00001 -0.00033 0.00006 -0.00027 0.49342 D90 2.59756 0.00001 -0.00040 0.00012 -0.00028 2.59728 D91 2.50589 0.00001 -0.00044 0.00014 -0.00029 2.50560 D92 -1.65653 0.00001 -0.00047 0.00020 -0.00025 -1.65678 D93 0.44733 0.00001 -0.00053 0.00026 -0.00026 0.44708 D94 -0.38048 -0.00001 0.00013 0.00016 0.00026 -0.38021 D95 1.67467 -0.00000 -0.00002 0.00024 0.00023 1.67491 D96 -2.45222 -0.00001 0.00003 0.00010 0.00014 -2.45208 D97 -2.51378 0.00000 0.00000 0.00026 0.00024 -2.51354 D98 -0.45863 0.00001 -0.00014 0.00034 0.00021 -0.45842 D99 1.69767 0.00000 -0.00010 0.00020 0.00012 1.69778 D100 1.67740 0.00000 0.00011 0.00018 0.00027 1.67767 D101 -2.55063 0.00000 -0.00003 0.00026 0.00024 -2.55039 D102 -0.39434 0.00000 0.00001 0.00012 0.00015 -0.39419 D103 1.89367 0.00010 0.04451 0.00074 0.04522 1.93889 D104 -3.05371 -0.00002 -0.00005 -0.00031 -0.00036 -3.05407 D105 0.06254 -0.00001 -0.00001 -0.00049 -0.00043 0.06211 D106 -0.11852 -0.00001 -0.00080 0.00074 -0.00007 -0.11859 D107 2.99773 0.00000 -0.00076 0.00056 -0.00014 2.99759 D108 -2.99149 0.00000 -0.00038 0.00091 0.00055 -2.99094 D109 1.20150 0.00001 -0.00021 0.00076 0.00056 1.20206 D110 -0.88268 0.00000 -0.00021 0.00076 0.00056 -0.88213 D111 0.36572 0.00001 0.00037 -0.00009 0.00028 0.36600 D112 -1.72448 0.00001 0.00054 -0.00024 0.00029 -1.72419 D113 2.47453 0.00001 0.00054 -0.00025 0.00029 2.47481 D114 -0.18237 0.00000 0.00089 -0.00108 -0.00018 -0.18255 D115 1.91099 -0.00002 0.00133 -0.00154 -0.00018 1.91082 D116 -2.33583 -0.00001 0.00124 -0.00145 -0.00018 -2.33601 D117 2.98514 -0.00001 0.00085 -0.00089 -0.00011 2.98503 D118 -1.20469 -0.00003 0.00130 -0.00135 -0.00010 -1.20479 D119 0.83168 -0.00002 0.00120 -0.00126 -0.00011 0.83157 D120 -1.68585 -0.00010 0.00370 0.00024 0.00373 -1.68212 D121 1.42631 -0.00009 0.00375 0.00003 0.00365 1.42996 D122 0.38906 0.00001 -0.00060 0.00096 0.00034 0.38940 D123 2.51495 0.00000 -0.00048 0.00080 0.00032 2.51527 D124 -1.65835 0.00000 -0.00044 0.00077 0.00032 -1.65803 D125 -1.64952 0.00001 -0.00118 0.00151 0.00031 -1.64920 D126 0.47638 0.00001 -0.00106 0.00135 0.00029 0.47667 D127 2.58626 0.00001 -0.00102 0.00132 0.00030 2.58656 D128 2.49436 0.00001 -0.00109 0.00139 0.00030 2.49465 D129 -1.66293 0.00001 -0.00097 0.00124 0.00027 -1.66266 D130 0.44695 0.00000 -0.00092 0.00120 0.00028 0.44723 D131 -0.45124 -0.00001 0.00019 -0.00057 -0.00038 -0.45162 D132 1.61036 0.00001 -0.00005 -0.00030 -0.00034 1.61001 D133 -2.54250 -0.00000 0.00001 -0.00032 -0.00031 -2.54281 D134 -2.59456 -0.00001 0.00003 -0.00039 -0.00037 -2.59492 D135 -0.53296 0.00001 -0.00022 -0.00011 -0.00033 -0.53329 D136 1.59736 -0.00000 -0.00015 -0.00014 -0.00029 1.59707 D137 1.60241 -0.00001 0.00013 -0.00052 -0.00039 1.60202 D138 -2.61918 0.00001 -0.00012 -0.00024 -0.00036 -2.61953 D139 -0.48885 -0.00000 -0.00005 -0.00027 -0.00032 -0.48917 D140 -0.57556 0.00005 -0.04422 0.00006 -0.04429 -0.61984 Item Value Threshold Converged? Maximum Force 0.000425 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.006276 0.001800 NO RMS Displacement 0.001469 0.001200 NO Predicted change in Energy=-2.392802D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.350547 -0.673848 0.717045 2 6 0 -0.020266 0.179363 1.946808 3 6 0 1.481835 0.433123 2.150994 4 6 0 1.821651 1.038105 3.549748 5 6 0 2.979918 0.271758 4.245345 6 6 0 2.484609 -0.886144 5.127097 7 6 0 3.591600 -1.814747 5.635835 8 1 0 3.164434 -2.636150 6.218591 9 1 0 4.152902 -2.254334 4.803687 10 1 0 4.308269 -1.294364 6.281854 11 1 0 1.886605 -0.494737 5.960296 12 1 0 1.785404 -1.464438 4.510006 13 1 0 3.616471 -0.152028 3.468386 14 7 0 3.856742 1.197405 5.008163 15 6 0 5.017399 1.665535 4.592324 16 6 0 5.709212 2.471996 5.653336 17 6 0 4.571066 2.774964 6.646635 18 6 0 3.538014 1.660815 6.384289 19 1 0 3.640248 0.818793 7.075366 20 1 0 2.503983 2.012586 6.420322 21 1 0 4.904443 2.783242 7.685627 22 1 0 4.132895 3.752953 6.427837 23 1 0 6.504137 1.852799 6.089857 24 1 0 6.187997 3.354758 5.223030 25 8 0 5.577222 1.492514 3.444273 26 1 0 2.091293 2.092861 3.426936 27 1 0 0.933550 1.018467 4.192048 28 1 0 1.989423 -0.535197 2.066584 29 7 0 2.062713 1.256240 1.066907 30 6 0 3.390261 1.287681 0.844992 31 6 0 3.708463 2.300056 -0.236422 32 6 0 2.330052 2.671157 -0.809018 33 6 0 1.345435 2.310826 0.322747 34 1 0 1.144346 3.163921 0.985349 35 1 0 0.389892 1.944857 -0.054213 36 1 0 2.249465 3.720431 -1.100039 37 1 0 2.113271 2.061342 -1.691084 38 1 0 4.216681 3.153468 0.232296 39 1 0 4.405357 1.876217 -0.964325 40 8 0 4.223680 0.595501 1.472017 41 1 0 -0.566459 1.131340 1.923648 42 1 0 -0.375584 -0.342718 2.843541 43 1 0 -1.430168 -0.835442 0.641981 44 1 0 -0.018976 -0.211120 -0.218393 45 1 0 0.129517 -1.656883 0.783767 46 1 0 5.030567 1.073188 2.679703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532765 0.000000 3 C 2.576668 1.537008 0.000000 4 C 3.958969 2.588342 1.561407 0.000000 5 C 4.943184 3.780598 2.580039 1.553295 0.000000 6 C 5.247070 4.186162 3.406349 2.574933 1.537386 7 C 6.405987 5.534526 4.652758 3.952626 2.580915 8 H 6.817091 6.026405 5.366277 4.735603 3.519045 9 H 6.283282 5.612484 4.625344 4.224600 2.840559 10 H 7.284004 6.300851 5.294993 4.368991 2.892166 11 H 5.703386 4.494292 3.941516 2.857371 2.173455 12 H 4.424237 3.540129 3.042669 2.680696 2.123979 13 H 4.855863 3.956120 2.575772 2.155091 1.090165 14 N 6.294169 5.043759 3.793116 2.508774 1.485777 15 C 7.021776 5.880947 4.469804 3.419567 2.492857 16 C 8.425199 7.198711 5.856118 4.646962 3.777900 17 C 8.442548 7.064408 5.936190 4.490731 3.816279 18 C 7.258734 5.877696 4.863732 3.371690 2.610754 19 H 7.653931 6.333273 5.390448 3.973081 2.957076 20 H 6.920450 5.453886 4.665474 3.107311 2.826221 21 H 9.387626 7.997937 6.918777 5.445604 4.674065 22 H 8.503585 7.078059 6.028331 4.582100 4.267475 23 H 9.068503 7.907786 6.538627 5.389021 4.280424 24 H 8.904276 7.704499 6.334139 5.218403 4.555494 25 O 6.875270 5.941266 4.423469 3.784432 2.979588 26 H 4.578293 3.211065 2.180412 1.095581 2.185375 27 H 4.072896 2.579722 2.192976 1.096201 2.178999 28 H 2.704799 2.136303 1.096547 2.168687 2.525719 29 N 3.109898 2.504534 1.479927 2.504035 3.451512 30 C 4.225827 3.751542 2.465360 3.136644 3.572518 31 C 5.121403 4.813237 3.760726 4.414483 4.973027 32 C 4.550114 4.396318 3.806565 4.682325 5.632586 33 C 3.455445 3.007631 2.624282 3.501448 4.713397 34 H 4.127368 3.344894 2.988291 3.399115 4.728796 35 H 2.828552 2.699867 2.888012 3.982546 5.290907 36 H 5.419552 5.193661 4.686668 5.385018 6.403127 37 H 4.398949 4.618233 4.220352 5.347745 6.260581 38 H 5.978536 5.453125 4.308254 4.606128 5.092975 39 H 5.652297 5.562387 4.509403 5.268285 5.634432 40 O 4.806744 4.290650 2.829327 3.206651 3.056649 41 H 2.182020 1.097782 2.175937 2.890669 4.325038 42 H 2.152268 1.096790 2.128745 2.689469 3.688093 43 H 1.094225 2.172608 3.516552 4.747591 5.801637 44 H 1.095034 2.200130 2.877755 4.375770 5.399212 45 H 1.096025 2.178738 2.840105 4.216270 4.881287 46 H 5.988368 5.181407 3.644546 3.324959 2.701607 6 7 8 9 10 6 C 0.000000 7 C 1.531844 0.000000 8 H 2.171645 1.093973 0.000000 9 H 2.181682 1.095795 1.767712 0.000000 10 H 2.196780 1.096245 1.764299 1.769367 0.000000 11 H 1.097738 2.180529 2.507032 3.093546 2.570459 12 H 1.097321 2.156978 2.488754 2.513012 3.087591 13 H 2.138074 2.731866 3.733473 2.547641 3.114340 14 N 2.497613 3.088257 4.079285 3.470449 2.834621 15 C 3.634841 3.903099 4.958096 4.019626 3.481146 16 C 4.685306 4.781292 5.734855 5.047989 4.067326 17 C 4.479510 4.800679 5.607316 5.372629 4.094088 18 C 3.029389 3.555642 4.316356 4.266706 3.055629 19 H 2.835148 3.001691 3.591252 3.855832 2.354006 20 H 3.174184 4.055467 4.699749 4.851706 3.769687 21 H 5.085869 5.202567 5.877894 5.852141 4.353489 22 H 5.092150 5.649739 6.465473 6.223002 5.052472 23 H 4.958358 4.705306 5.596504 4.904190 3.842308 24 H 5.631122 5.799610 6.784103 5.981586 5.125312 25 O 4.249019 4.436622 5.528494 4.232677 4.174781 26 H 3.452494 4.732817 5.595401 5.004375 4.953668 27 H 2.628240 4.144497 4.737082 4.631366 4.594040 28 H 3.120115 4.116282 4.799356 3.889449 4.870512 29 N 4.610092 5.713455 6.550140 5.536835 6.224450 30 C 4.886937 5.711198 6.657554 5.366448 6.088446 31 C 6.357438 7.171379 8.144279 6.807547 7.467767 32 C 6.922119 7.953048 8.845959 7.686722 8.361768 33 C 5.882186 7.091863 7.908369 6.985799 7.568800 34 H 5.945874 7.239007 8.068978 7.279327 7.611812 35 H 6.264853 7.534070 8.248138 7.442624 8.123545 36 H 7.749390 8.821085 9.736819 8.612483 9.158558 37 H 7.437282 8.419814 9.259284 8.060224 8.924490 38 H 6.578572 7.366962 8.394202 7.081384 7.509244 39 H 6.958832 7.605757 8.572959 7.098954 7.910065 40 O 4.310366 4.852444 5.839138 4.384814 5.168489 41 H 4.862237 6.304699 6.823495 6.483039 6.974309 42 H 3.700087 5.069747 5.402085 5.291846 5.887793 43 H 5.953513 7.149530 7.446576 7.106598 8.059060 44 H 5.941200 7.062568 7.579553 6.841095 7.883633 45 H 5.000501 5.962676 6.301348 5.718770 6.915370 46 H 4.038641 4.376016 5.455764 4.044008 4.370641 11 12 13 14 15 11 H 0.000000 12 H 1.747542 0.000000 13 H 3.052786 2.481975 0.000000 14 N 2.766106 3.409401 2.061459 0.000000 15 C 4.042276 4.499922 2.555263 1.318785 0.000000 16 C 4.848510 5.674415 4.004881 2.339332 1.501576 17 C 4.285829 5.504328 4.424907 2.384018 2.377023 18 C 2.748332 4.043735 3.434392 1.486627 2.323735 19 H 2.458455 3.903160 3.735420 2.112710 2.962940 20 H 2.622871 4.031794 3.825848 2.118648 3.127184 21 H 4.777997 6.152703 5.297150 3.283499 3.290980 22 H 4.827762 6.034067 4.926857 2.936419 2.916979 23 H 5.181632 5.980504 4.385208 2.933991 2.118504 24 H 5.819291 6.566269 4.689251 3.183566 2.149783 25 O 4.888782 4.925164 2.559227 2.343692 1.288937 26 H 3.627047 3.731083 2.714298 2.533561 3.178495 27 H 2.514917 2.644158 3.015263 3.040249 4.154123 28 H 3.895280 2.622104 2.181549 3.891231 4.515664 29 N 5.200211 4.397035 3.188179 4.330762 4.618036 30 C 5.621774 4.856136 3.001022 4.190197 4.102786 31 C 7.037709 6.355954 4.443735 5.361296 5.043086 32 C 7.486197 6.759571 5.284074 6.192118 6.116175 33 C 6.320286 5.655027 4.595466 5.431344 5.668246 34 H 6.219874 5.852852 4.824148 5.235200 5.500543 35 H 6.660788 5.865394 5.216939 6.181051 6.563700 36 H 8.230896 7.653158 6.142895 6.801407 6.654852 37 H 8.070225 7.140878 5.811949 6.976102 6.933386 38 H 7.179738 6.747960 4.664637 5.173456 4.675996 39 H 7.740537 6.927657 4.938122 6.035925 5.594223 40 O 5.176407 4.406577 2.216527 3.605727 3.392828 41 H 4.995617 4.354145 4.640061 5.392895 6.211817 42 H 3.854189 2.950463 4.045157 4.997014 6.014614 43 H 6.277065 5.069237 5.824448 7.151744 7.964372 44 H 6.472084 5.213861 5.178060 6.657479 7.213176 45 H 5.588774 4.082138 4.650873 6.315433 7.031000 46 H 4.806784 4.507842 2.030478 2.610560 2.002290 16 17 18 19 20 16 C 0.000000 17 C 1.540717 0.000000 18 C 2.430310 1.541865 0.000000 19 H 3.005971 2.208356 1.094093 0.000000 20 H 3.327584 2.214784 1.092823 1.773506 0.000000 21 H 2.207880 1.091198 2.195552 2.414471 2.820836 22 H 2.173816 1.093768 2.175505 3.044879 2.383755 23 H 1.098117 2.212951 2.986876 3.200353 4.016960 24 H 1.092551 2.230982 3.352667 4.043921 4.099621 25 O 2.420076 3.593348 3.581953 4.170204 4.309541 26 H 4.264966 4.120801 3.320482 4.163358 3.022766 27 H 5.201447 4.726711 3.464357 3.959748 2.901678 28 H 5.978698 6.212802 5.085586 5.444852 5.070602 29 N 5.984175 6.303310 5.533059 6.227483 5.424558 30 C 5.468118 6.104537 5.553817 6.252992 5.691685 31 C 6.222685 6.953135 6.653683 7.460632 6.770941 32 C 7.295231 7.785864 7.363669 8.204350 7.261358 33 C 6.890843 7.114189 6.478597 7.286302 6.213823 34 H 6.565582 6.629017 6.094057 6.986949 5.719538 35 H 7.819793 7.941830 7.172564 7.916042 6.811282 36 H 7.690027 8.142156 7.868771 8.785842 7.716044 37 H 8.187792 8.721672 8.209870 8.984777 8.120956 38 H 5.663897 6.435262 6.366759 7.253315 6.521242 39 H 6.771147 7.665632 7.402757 8.144947 7.626718 40 O 4.817828 5.625603 5.073012 5.638065 5.426897 41 H 7.422398 7.169538 6.084766 6.658399 5.515822 42 H 7.269271 6.975156 5.645112 5.948475 5.160690 43 H 9.328643 9.225276 7.993012 8.356677 7.548379 44 H 8.630669 8.781446 7.729924 8.224935 7.441957 45 H 8.478994 8.587307 7.347845 7.618295 7.132590 46 H 3.355550 4.340937 4.036952 4.617310 4.610675 21 22 23 24 25 21 H 0.000000 22 H 1.765690 0.000000 23 H 2.443609 3.057384 0.000000 24 H 2.835229 2.415277 1.762729 0.000000 25 O 4.484160 4.012146 2.826321 2.646692 0.000000 26 H 5.150426 3.991171 5.159647 4.647722 3.537289 27 H 5.575618 4.765708 5.943839 5.842122 4.727322 28 H 7.147239 6.480990 6.501684 6.536278 4.345335 29 N 7.363057 6.265684 6.731430 6.220539 4.249643 30 C 7.164059 6.147945 6.125699 5.591722 3.403089 31 C 8.026375 6.833988 6.930918 6.088193 4.206174 32 C 8.876882 7.536085 8.104761 7.192819 5.479397 33 C 8.191564 6.864531 7.751229 6.967997 5.321802 34 H 7.692657 6.236911 7.516807 6.590355 5.337630 35 H 8.999399 7.700406 8.668452 7.965873 6.273150 36 H 9.225788 7.759979 8.560659 7.458348 6.057091 37 H 9.809918 8.535649 8.936791 8.129040 6.220483 38 H 7.494146 6.225040 6.421464 5.369733 3.863500 39 H 8.711685 7.631542 7.359817 6.606607 4.577798 40 O 6.622583 5.876895 5.301483 5.053923 2.554702 41 H 8.115415 7.017443 8.238394 7.839145 6.339366 42 H 7.816400 7.067395 7.917665 7.900246 6.258182 43 H 10.140765 9.245386 9.992957 9.827524 7.897831 44 H 9.781604 8.782043 9.306168 8.991723 6.901805 45 H 9.494751 8.783443 9.006011 9.029329 6.831872 46 H 5.291452 4.694194 3.795833 3.607453 1.029190 26 27 28 29 30 26 H 0.000000 27 H 1.755017 0.000000 28 H 2.961017 2.836606 0.000000 29 N 2.504094 3.331373 2.052796 0.000000 30 C 3.000345 4.160611 2.603367 1.346335 0.000000 31 C 4.009783 5.380887 4.037027 2.344506 1.515127 32 C 4.281908 5.449060 4.320395 2.364858 2.402872 33 C 3.199970 4.100162 3.399343 1.476622 2.345395 34 H 2.829352 3.863978 3.945465 2.118796 2.929865 35 H 3.877509 4.380010 3.634136 2.128247 3.200416 36 H 4.813264 6.085920 5.310884 3.286757 3.317052 37 H 5.118164 6.090202 4.569181 2.873545 2.942946 38 H 3.980940 5.569273 4.683111 2.989252 2.130616 39 H 4.968401 6.275138 4.564873 3.162002 2.156484 40 O 3.257433 4.289804 2.573692 2.295750 1.251744 41 H 3.201257 2.721839 3.054556 2.768059 4.104093 42 H 3.515377 2.320588 2.496791 3.414437 4.564426 43 H 5.360189 4.650496 3.716617 4.093399 5.271186 44 H 4.801040 4.676663 3.059380 2.852818 3.872995 45 H 4.989538 4.406852 2.522508 3.507663 4.393934 46 H 3.199597 4.367577 3.494477 3.382717 2.470380 31 32 33 34 35 31 C 0.000000 32 C 1.538050 0.000000 33 C 2.428309 1.542790 0.000000 34 H 2.968784 2.206460 1.098749 0.000000 35 H 3.342496 2.204873 1.090456 1.770877 0.000000 36 H 2.211781 1.091862 2.197402 2.424836 2.775685 37 H 2.172018 1.094034 2.169638 3.052505 2.379696 38 H 1.098314 2.208240 2.993707 3.163295 4.023325 39 H 1.093227 2.227766 3.347919 4.011683 4.117885 40 O 2.467736 3.619018 3.542239 4.039298 4.341437 41 H 4.930188 4.269458 2.758516 2.817560 2.342722 42 H 5.757591 5.453906 4.044453 4.249657 3.770401 43 H 6.083458 5.342368 4.207717 4.768745 3.395197 44 H 4.494456 3.764877 2.917989 3.767389 2.200538 45 H 5.432035 5.109917 4.175369 4.930585 3.707093 46 H 3.428841 4.692277 4.546118 4.727020 5.456187 36 37 38 39 40 36 H 0.000000 37 H 1.766482 0.000000 38 H 2.442643 3.052288 0.000000 39 H 2.840320 2.411661 1.760361 0.000000 40 O 4.503131 4.075257 2.842560 2.758442 0.000000 41 H 4.876013 4.594795 5.461511 5.797774 4.841129 42 H 6.241144 5.704097 6.334888 6.502377 4.890251 43 H 6.109853 5.137169 6.925759 6.632245 5.890888 44 H 4.623875 3.446648 5.428108 4.948547 4.637699 45 H 6.079343 4.887266 6.336284 5.815620 4.723250 46 H 5.387845 5.347041 3.313575 3.783475 1.528973 41 42 43 44 45 41 H 0.000000 42 H 1.747994 0.000000 43 H 2.501378 2.490339 0.000000 44 H 2.586557 3.085437 1.766772 0.000000 45 H 3.091585 2.494959 1.768471 1.765391 0.000000 46 H 5.648159 5.590894 7.038201 5.962071 5.921837 46 46 H 0.000000 Stoichiometry C15H27N2O2(1+) Framework group C1[X(C15H27N2O2)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.643919 2.488835 0.035170 2 6 0 -2.403602 2.135811 -0.793297 3 6 0 -1.507534 1.061216 -0.157135 4 6 0 -0.114648 0.928762 -0.850183 5 6 0 1.047319 0.937639 0.180584 6 6 0 1.583854 2.350427 0.462919 7 6 0 2.556769 2.435587 1.643060 8 1 0 2.863668 3.471930 1.812122 9 1 0 2.091874 2.071777 2.566251 10 1 0 3.467406 1.848588 1.475950 11 1 0 2.032074 2.770863 -0.446676 12 1 0 0.706847 2.975264 0.673992 13 1 0 0.666845 0.533838 1.119010 14 7 0 2.137843 0.015369 -0.228939 15 6 0 2.326563 -1.201007 0.244355 16 6 0 3.590773 -1.817305 -0.281650 17 6 0 3.922064 -0.929663 -1.496618 18 6 0 3.196616 0.398106 -1.199801 19 1 0 3.851050 1.142604 -0.736684 20 1 0 2.736136 0.846330 -2.083722 21 1 0 4.994346 -0.784030 -1.637031 22 1 0 3.522950 -1.380053 -2.409956 23 1 0 4.352108 -1.762974 0.507829 24 1 0 3.442625 -2.874483 -0.514227 25 8 0 1.583833 -1.854968 1.070216 26 1 0 -0.091814 0.000715 -1.431996 27 1 0 0.026592 1.746571 -1.566351 28 1 0 -1.341851 1.352634 0.886914 29 7 0 -2.181863 -0.253682 -0.076465 30 6 0 -1.744052 -1.216189 0.756913 31 6 0 -2.540840 -2.486699 0.541174 32 6 0 -3.700466 -2.043150 -0.366641 33 6 0 -3.175690 -0.760197 -1.044020 34 1 0 -2.687244 -0.968610 -2.005912 35 1 0 -3.963343 -0.026531 -1.218467 36 1 0 -3.992462 -2.799449 -1.098020 37 1 0 -4.580508 -1.804468 0.237897 38 1 0 -1.884715 -3.224959 0.060794 39 1 0 -2.849427 -2.912313 1.499700 40 8 0 -0.797056 -1.070345 1.562388 41 1 0 -2.682285 1.842387 -1.813769 42 1 0 -1.785804 3.035333 -0.903447 43 1 0 -4.224892 3.272590 -0.460337 44 1 0 -4.307189 1.630957 0.187546 45 1 0 -3.358532 2.861547 1.025580 46 1 0 0.650241 -1.488399 1.301009 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5324762 0.2566436 0.2056325 Standard basis: 6-31G(d) (6D, 7F) There are 339 symmetry adapted cartesian basis functions of A symmetry. There are 339 symmetry adapted basis functions of A symmetry. 339 basis functions, 640 primitive gaussians, 339 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1612.1812316562 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 339 RedAO= T EigKep= 2.36D-03 NBF= 339 NBsUse= 339 1.00D-06 EigRej= -1.00D+00 NBFU= 339 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134864/Gau-1891055.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000004 0.000106 0.000111 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -847.647569394 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014812 -0.000006118 -0.000011535 2 6 0.000003113 0.000011235 0.000036882 3 6 0.000089583 -0.000065118 -0.000018577 4 6 -0.000101162 0.000028947 0.000055433 5 6 -0.000023466 0.000030292 -0.000114867 6 6 0.000002162 0.000016985 0.000011190 7 6 0.000015537 -0.000002398 0.000017788 8 1 -0.000002974 0.000001946 -0.000004497 9 1 0.000001495 -0.000003824 -0.000008528 10 1 -0.000001374 0.000001935 0.000002225 11 1 0.000004545 0.000012078 0.000008393 12 1 0.000009500 0.000006144 0.000000249 13 1 -0.000004781 0.000030521 -0.000025916 14 7 0.000038928 -0.000102181 0.000064138 15 6 0.000090747 -0.000013468 -0.000200184 16 6 0.000040223 -0.000019568 -0.000049028 17 6 -0.000027125 0.000016457 0.000021121 18 6 0.000000021 -0.000000997 -0.000047864 19 1 0.000005988 -0.000000660 -0.000002215 20 1 -0.000003377 -0.000003674 0.000001266 21 1 0.000006590 -0.000000670 -0.000008245 22 1 -0.000007837 -0.000005786 -0.000001628 23 1 0.000003445 -0.000005737 -0.000003997 24 1 -0.000001170 0.000000402 0.000015829 25 8 -0.000136419 0.000092952 0.000093644 26 1 0.000000282 0.000006298 0.000024915 27 1 0.000004039 0.000021448 -0.000022226 28 1 0.000011965 -0.000002175 -0.000012082 29 7 -0.000071116 0.000051397 -0.000033960 30 6 0.000141290 -0.000192625 0.000108573 31 6 0.000009283 -0.000018857 -0.000102780 32 6 0.000002700 0.000003452 0.000030618 33 6 0.000018440 -0.000023035 0.000000839 34 1 -0.000004327 0.000011990 -0.000014770 35 1 0.000000763 0.000007904 0.000003587 36 1 -0.000000715 -0.000000944 -0.000009694 37 1 0.000000508 -0.000010734 0.000005637 38 1 -0.000022986 0.000025455 0.000026818 39 1 0.000003245 0.000025681 0.000023340 40 8 -0.000081180 0.000214610 0.000031000 41 1 -0.000001929 0.000002926 -0.000000143 42 1 0.000000178 -0.000004188 -0.000015561 43 1 0.000000802 0.000002159 0.000001245 44 1 0.000007203 -0.000001542 -0.000002290 45 1 0.000003688 -0.000000607 0.000000304 46 1 -0.000009514 -0.000138308 0.000125554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000214610 RMS 0.000049706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000294151 RMS 0.000031867 Search for a local minimum. Step number 29 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 28 29 DE= -2.31D-06 DEPred=-2.39D-06 R= 9.65D-01 TightC=F SS= 1.41D+00 RLast= 6.41D-02 DXNew= 3.7484D+00 1.9221D-01 Trust test= 9.65D-01 RLast= 6.41D-02 DXMaxT set to 2.23D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 ITU= 1 1 -1 1 1 0 0 1 0 Eigenvalues --- 0.00028 0.00213 0.00265 0.00284 0.00306 Eigenvalues --- 0.00406 0.00460 0.00520 0.00916 0.00978 Eigenvalues --- 0.01015 0.01101 0.01200 0.01549 0.01608 Eigenvalues --- 0.02002 0.02894 0.03115 0.03204 0.03471 Eigenvalues --- 0.03503 0.03547 0.03613 0.03639 0.03785 Eigenvalues --- 0.04338 0.04725 0.04743 0.04779 0.04875 Eigenvalues --- 0.04957 0.05074 0.05172 0.05209 0.05308 Eigenvalues --- 0.05310 0.05507 0.05530 0.05590 0.05659 Eigenvalues --- 0.05769 0.05858 0.05984 0.06157 0.06674 Eigenvalues --- 0.06887 0.06914 0.07189 0.07600 0.07890 Eigenvalues --- 0.08217 0.08363 0.08422 0.08470 0.08562 Eigenvalues --- 0.08612 0.08656 0.08771 0.09342 0.09473 Eigenvalues --- 0.10410 0.11021 0.11325 0.12456 0.12504 Eigenvalues --- 0.12968 0.15941 0.15974 0.15992 0.16030 Eigenvalues --- 0.16054 0.16102 0.16810 0.17804 0.18375 Eigenvalues --- 0.19324 0.20469 0.21744 0.22129 0.22203 Eigenvalues --- 0.22687 0.22903 0.23584 0.24812 0.24994 Eigenvalues --- 0.27272 0.27420 0.27815 0.27860 0.27981 Eigenvalues --- 0.28120 0.28279 0.28448 0.29034 0.29104 Eigenvalues --- 0.29894 0.30120 0.31870 0.31898 0.31926 Eigenvalues --- 0.31946 0.31980 0.31996 0.32000 0.32022 Eigenvalues --- 0.32029 0.32049 0.32060 0.32068 0.32091 Eigenvalues --- 0.32103 0.32127 0.32142 0.32162 0.32192 Eigenvalues --- 0.32228 0.32252 0.32275 0.32337 0.32468 Eigenvalues --- 0.32550 0.32684 0.35308 0.35658 0.36033 Eigenvalues --- 0.37034 0.37823 0.40718 0.45910 0.48009 Eigenvalues --- 0.81128 0.90768 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-1.85381525D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.81180 -0.38536 -0.87196 0.02449 0.04977 RFO-DIIS coefs: 0.55634 0.06461 -0.24969 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00201072 RMS(Int)= 0.00007557 Iteration 2 RMS(Cart)= 0.00000670 RMS(Int)= 0.00007479 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007479 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89651 0.00001 0.00002 0.00005 0.00006 2.89657 R2 2.06779 -0.00000 0.00001 -0.00002 -0.00001 2.06778 R3 2.06932 0.00000 0.00002 -0.00002 -0.00000 2.06931 R4 2.07119 0.00000 0.00001 -0.00000 0.00000 2.07119 R5 2.90452 0.00000 -0.00023 0.00025 0.00002 2.90454 R6 2.07451 0.00000 0.00005 -0.00003 0.00002 2.07453 R7 2.07263 -0.00001 -0.00000 -0.00003 -0.00003 2.07260 R8 2.95063 0.00001 0.00027 -0.00001 0.00012 2.95075 R9 2.07217 0.00001 0.00013 -0.00012 0.00001 2.07219 R10 2.79666 -0.00002 -0.00016 0.00010 -0.00006 2.79660 R11 2.93530 0.00002 0.00011 -0.00004 0.00003 2.93533 R12 2.07035 0.00000 0.00002 -0.00001 0.00001 2.07036 R13 2.07152 -0.00002 -0.00008 0.00001 -0.00008 2.07144 R14 2.90524 -0.00002 -0.00026 0.00024 -0.00002 2.90522 R15 2.06011 0.00000 -0.00009 0.00002 -0.00007 2.06004 R16 2.80771 -0.00001 0.00014 0.00000 -0.00000 2.80771 R17 2.89477 0.00001 0.00004 0.00001 0.00005 2.89481 R18 2.07442 0.00001 0.00007 -0.00005 0.00001 2.07444 R19 2.07364 -0.00001 -0.00002 -0.00001 -0.00003 2.07361 R20 2.06731 -0.00000 -0.00000 -0.00001 -0.00001 2.06730 R21 2.07075 0.00001 0.00005 -0.00003 0.00002 2.07078 R22 2.07160 0.00000 0.00003 -0.00003 -0.00000 2.07160 R23 2.49214 -0.00001 -0.00008 0.00007 -0.00002 2.49212 R24 2.80932 -0.00004 -0.00002 0.00001 -0.00002 2.80930 R25 2.83757 -0.00003 -0.00025 0.00012 -0.00011 2.83746 R26 2.43574 -0.00029 0.00005 -0.00025 -0.00012 2.43562 R27 2.91153 0.00002 0.00010 0.00001 0.00008 2.91161 R28 2.07514 0.00000 0.00004 -0.00002 0.00002 2.07516 R29 2.06462 -0.00001 -0.00003 0.00000 -0.00003 2.06459 R30 2.91370 0.00001 -0.00010 0.00005 -0.00007 2.91363 R31 2.06207 -0.00001 -0.00001 -0.00001 -0.00002 2.06205 R32 2.06692 -0.00000 0.00002 -0.00002 0.00000 2.06692 R33 2.06754 -0.00000 0.00000 -0.00000 0.00000 2.06754 R34 2.06514 0.00000 -0.00001 0.00000 -0.00001 2.06513 R35 1.94489 -0.00013 -0.00127 0.00067 -0.00047 1.94442 R36 2.54421 0.00001 0.00012 0.00009 0.00028 2.54449 R37 2.79041 -0.00001 0.00017 -0.00011 0.00007 2.79048 R38 2.86317 0.00005 0.00016 0.00011 0.00028 2.86346 R39 2.36545 -0.00016 -0.00053 0.00019 -0.00030 2.36515 R40 2.90649 -0.00001 -0.00005 -0.00011 -0.00019 2.90630 R41 2.07551 0.00002 0.00018 -0.00005 0.00013 2.07564 R42 2.06590 -0.00002 -0.00013 0.00002 -0.00011 2.06579 R43 2.91545 -0.00001 -0.00030 0.00003 -0.00029 2.91516 R44 2.06332 0.00000 -0.00000 0.00001 0.00000 2.06332 R45 2.06742 0.00000 0.00006 -0.00002 0.00005 2.06747 R46 2.07634 0.00000 0.00006 -0.00004 0.00003 2.07636 R47 2.06066 -0.00000 -0.00004 0.00000 -0.00003 2.06063 R48 2.88934 -0.00009 0.00024 -0.00047 -0.00009 2.88925 A1 1.92821 -0.00000 0.00012 -0.00012 -0.00000 1.92820 A2 1.96591 0.00000 -0.00015 0.00016 0.00000 1.96592 A3 1.93482 -0.00000 0.00003 -0.00005 -0.00001 1.93481 A4 1.87817 0.00000 -0.00001 0.00004 0.00003 1.87820 A5 1.87956 0.00000 0.00001 0.00001 0.00002 1.87958 A6 1.87380 -0.00000 -0.00000 -0.00004 -0.00004 1.87376 A7 1.99224 0.00000 -0.00004 0.00011 0.00006 1.99230 A8 1.93754 -0.00000 -0.00013 0.00010 -0.00002 1.93752 A9 1.89779 -0.00001 0.00009 -0.00020 -0.00011 1.89767 A10 1.92397 -0.00000 0.00012 -0.00015 -0.00004 1.92393 A11 1.86145 0.00001 0.00005 0.00006 0.00011 1.86156 A12 1.84300 0.00000 -0.00009 0.00008 -0.00001 1.84299 A13 1.97759 -0.00001 -0.00011 -0.00009 -0.00019 1.97740 A14 1.87168 0.00001 0.00007 -0.00002 0.00005 1.87173 A15 1.95854 -0.00000 0.00001 0.00002 0.00003 1.95857 A16 1.88638 -0.00000 -0.00002 -0.00005 -0.00006 1.88632 A17 1.93403 0.00001 0.00016 0.00011 0.00024 1.93427 A18 1.82665 -0.00001 -0.00011 0.00003 -0.00006 1.82659 A19 1.95228 -0.00015 -0.00097 0.00008 -0.00080 1.95148 A20 1.90304 0.00006 0.00037 0.00002 0.00033 1.90337 A21 1.91945 0.00004 0.00021 -0.00013 0.00008 1.91953 A22 1.91948 0.00003 -0.00014 0.00020 0.00005 1.91953 A23 1.91017 0.00006 0.00047 -0.00003 0.00039 1.91056 A24 1.85701 -0.00003 0.00011 -0.00014 -0.00001 1.85700 A25 1.96946 -0.00001 0.00012 -0.00011 0.00005 1.96951 A26 1.88393 -0.00002 -0.00060 0.00020 -0.00033 1.88360 A27 1.94186 0.00008 0.00059 0.00010 0.00048 1.94234 A28 1.87979 0.00004 0.00037 -0.00005 0.00028 1.88007 A29 1.94431 -0.00008 -0.00060 0.00005 -0.00042 1.94389 A30 1.83745 -0.00000 0.00012 -0.00021 -0.00007 1.83738 A31 1.99789 0.00000 0.00009 -0.00006 0.00003 1.99791 A32 1.92015 -0.00001 -0.00002 -0.00005 -0.00008 1.92007 A33 1.85425 -0.00000 -0.00003 0.00015 0.00012 1.85437 A34 1.93664 -0.00000 -0.00011 0.00006 -0.00005 1.93659 A35 1.90473 0.00000 0.00001 -0.00005 -0.00004 1.90469 A36 1.84173 0.00001 0.00008 -0.00004 0.00004 1.84176 A37 1.92826 -0.00001 0.00005 -0.00011 -0.00006 1.92820 A38 1.94029 -0.00000 0.00002 -0.00004 -0.00002 1.94027 A39 1.96101 -0.00000 0.00001 0.00003 0.00004 1.96104 A40 1.87899 0.00000 -0.00006 0.00004 -0.00001 1.87898 A41 1.87316 0.00000 -0.00004 0.00006 0.00002 1.87317 A42 1.87871 0.00000 0.00002 0.00002 0.00004 1.87875 A43 2.18786 0.00002 0.00022 -0.00001 0.00022 2.18808 A44 2.14472 -0.00000 0.00004 -0.00007 -0.00007 2.14464 A45 1.94972 -0.00001 -0.00025 0.00010 -0.00012 1.94960 A46 1.95338 0.00003 0.00028 -0.00017 0.00006 1.95344 A47 2.23376 -0.00002 -0.00004 -0.00005 0.00015 2.23391 A48 2.09596 -0.00002 -0.00024 0.00022 -0.00021 2.09575 A49 1.79344 -0.00002 -0.00027 0.00010 -0.00012 1.79332 A50 1.88763 0.00000 -0.00009 0.00004 -0.00006 1.88757 A51 1.93644 0.00002 0.00032 -0.00011 0.00019 1.93663 A52 1.97073 -0.00000 0.00007 -0.00005 -0.00002 1.97071 A53 2.00287 0.00001 -0.00005 0.00000 -0.00003 2.00285 A54 1.87018 -0.00000 0.00001 0.00001 0.00003 1.87021 A55 1.81641 -0.00000 -0.00006 -0.00005 -0.00013 1.81628 A56 1.97106 -0.00001 0.00000 -0.00000 0.00001 1.97107 A57 1.92068 0.00001 0.00002 -0.00005 -0.00002 1.92066 A58 1.95216 0.00001 0.00017 -0.00006 0.00011 1.95227 A59 1.92161 -0.00000 -0.00017 0.00011 -0.00005 1.92156 A60 1.88187 0.00000 0.00003 0.00005 0.00007 1.88194 A61 1.81224 0.00001 -0.00001 0.00002 0.00000 1.81224 A62 1.90155 -0.00000 -0.00015 0.00012 -0.00004 1.90152 A63 1.91105 -0.00000 0.00003 0.00002 0.00006 1.91110 A64 1.96713 0.00001 -0.00004 -0.00006 -0.00007 1.96706 A65 1.97768 -0.00001 0.00008 -0.00002 0.00003 1.97771 A66 1.89159 0.00000 0.00007 -0.00006 0.00001 1.89160 A67 2.07794 -0.00002 -0.00098 0.00013 -0.00007 2.07787 A68 2.11854 -0.00007 -0.00032 -0.00002 -0.00022 2.11831 A69 2.18429 0.00005 0.00026 0.00021 0.00036 2.18465 A70 1.95976 0.00002 -0.00013 -0.00001 -0.00017 1.95959 A71 1.91807 -0.00003 -0.00031 -0.00001 -0.00035 1.91772 A72 2.16643 0.00002 -0.00011 0.00004 0.00011 2.16654 A73 2.19837 0.00001 0.00041 -0.00003 0.00023 2.19860 A74 1.81184 -0.00000 -0.00031 -0.00009 -0.00038 1.81146 A75 1.88785 -0.00000 -0.00040 -0.00001 -0.00042 1.88743 A76 1.92843 0.00000 0.00071 -0.00007 0.00064 1.92907 A77 1.96719 -0.00002 -0.00058 -0.00004 -0.00064 1.96656 A78 2.00090 0.00001 0.00036 0.00015 0.00052 2.00142 A79 1.86547 0.00000 0.00019 0.00005 0.00024 1.86571 A80 1.81575 0.00001 -0.00042 0.00002 -0.00041 1.81533 A81 1.97931 -0.00000 0.00018 0.00004 0.00023 1.97953 A82 1.92117 -0.00001 -0.00020 0.00004 -0.00016 1.92101 A83 1.95290 -0.00001 0.00037 -0.00010 0.00028 1.95318 A84 1.91220 0.00000 -0.00010 -0.00000 -0.00011 1.91209 A85 1.88193 0.00000 0.00015 0.00001 0.00015 1.88208 A86 1.79927 -0.00000 -0.00038 0.00001 -0.00037 1.79889 A87 1.91718 0.00002 0.00017 0.00005 0.00022 1.91740 A88 1.93926 -0.00000 -0.00000 0.00010 0.00010 1.93936 A89 1.95827 -0.00001 -0.00014 0.00000 -0.00011 1.95815 A90 1.96496 0.00000 0.00033 -0.00015 0.00015 1.96511 A91 1.88459 -0.00000 0.00003 -0.00001 0.00002 1.88462 A92 2.18250 0.00019 0.00117 0.00040 0.00202 2.18452 A93 3.03550 -0.00007 -0.00084 -0.00013 -0.00085 3.03464 D1 3.11942 0.00000 0.00016 0.00030 0.00046 3.11988 D2 -0.97640 0.00000 0.00018 0.00027 0.00044 -0.97596 D3 1.04377 -0.00000 0.00006 0.00030 0.00036 1.04412 D4 -1.06281 0.00001 0.00013 0.00037 0.00050 -1.06231 D5 1.12456 0.00000 0.00015 0.00034 0.00048 1.12504 D6 -3.13846 0.00000 0.00003 0.00037 0.00040 -3.13806 D7 1.03720 0.00000 0.00005 0.00040 0.00045 1.03765 D8 -3.05861 0.00000 0.00007 0.00036 0.00043 -3.05818 D9 -1.03844 -0.00000 -0.00005 0.00040 0.00034 -1.03810 D10 -2.93063 -0.00000 0.00017 -0.00012 0.00004 -2.93059 D11 -0.85057 -0.00000 0.00013 -0.00025 -0.00012 -0.85070 D12 1.14593 -0.00000 0.00004 -0.00021 -0.00015 1.14577 D13 1.15803 0.00000 0.00028 -0.00021 0.00005 1.15808 D14 -3.04510 0.00000 0.00023 -0.00034 -0.00011 -3.04521 D15 -1.04860 -0.00000 0.00015 -0.00031 -0.00014 -1.04874 D16 -0.83450 -0.00000 0.00029 -0.00027 0.00001 -0.83449 D17 1.24556 -0.00000 0.00025 -0.00040 -0.00015 1.24541 D18 -3.04113 -0.00001 0.00017 -0.00036 -0.00018 -3.04131 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2.58645 -0.00002 0.00090 -0.00017 0.00072 2.58718 D38 -1.62160 0.00000 0.00104 -0.00016 0.00088 -1.62072 D39 0.38615 0.00002 0.00115 -0.00024 0.00086 0.38701 D40 0.55235 -0.00004 0.00057 -0.00009 0.00048 0.55283 D41 2.62748 -0.00001 0.00071 -0.00008 0.00063 2.62812 D42 -1.64795 0.00001 0.00082 -0.00016 0.00062 -1.64734 D43 2.96584 -0.00001 -0.00044 0.00021 -0.00015 2.96569 D44 -1.12277 -0.00002 -0.00055 0.00020 -0.00027 -1.12303 D45 0.86259 -0.00002 -0.00048 0.00021 -0.00020 0.86239 D46 0.88831 -0.00000 -0.00001 0.00006 0.00004 0.88835 D47 3.08288 -0.00001 -0.00012 0.00005 -0.00007 3.08281 D48 -1.21494 -0.00000 -0.00005 0.00005 -0.00000 -1.21495 D49 -1.11836 0.00002 -0.00005 0.00030 0.00019 -1.11817 D50 1.07622 0.00002 -0.00015 0.00030 0.00008 1.07629 D51 3.06158 0.00002 -0.00009 0.00030 0.00014 3.06172 D52 -1.74283 -0.00002 0.00011 0.00005 0.00014 -1.74270 D53 1.44782 -0.00004 0.00003 -0.00052 -0.00056 1.44727 D54 2.32622 -0.00001 -0.00003 0.00008 0.00003 2.32624 D55 -0.76632 -0.00003 -0.00011 -0.00049 -0.00066 -0.76698 D56 0.29353 -0.00001 -0.00023 0.00022 -0.00005 0.29348 D57 -2.79900 -0.00003 -0.00031 -0.00035 -0.00074 -2.79975 D58 -3.09976 -0.00000 0.00073 -0.00048 0.00026 -3.09950 D59 -1.01470 -0.00000 0.00071 -0.00052 0.00019 -1.01451 D60 1.09211 -0.00000 0.00076 -0.00050 0.00026 1.09237 D61 0.99750 0.00001 0.00079 -0.00041 0.00038 0.99788 D62 3.08256 0.00000 0.00077 -0.00045 0.00032 3.08287 D63 -1.09382 0.00001 0.00081 -0.00043 0.00038 -1.09344 D64 -1.02474 -0.00000 0.00076 -0.00036 0.00039 -1.02434 D65 1.06032 -0.00000 0.00073 -0.00041 0.00033 1.06065 D66 -3.11605 -0.00000 0.00078 -0.00039 0.00039 -3.11566 D67 -3.04727 -0.00002 -0.00006 -0.00033 -0.00046 -3.04773 D68 0.08047 -0.00004 -0.00034 -0.00018 -0.00064 0.07984 D69 0.04998 -0.00001 0.00002 0.00018 0.00016 0.05014 D70 -3.10546 -0.00003 -0.00026 0.00033 -0.00001 -3.10547 D71 -2.96769 0.00002 0.00050 0.00032 0.00089 -2.96680 D72 1.21543 0.00001 0.00062 0.00032 0.00098 1.21641 D73 -0.85059 0.00002 0.00060 0.00032 0.00096 -0.84963 D74 0.21697 0.00001 0.00042 -0.00017 0.00028 0.21725 D75 -1.88310 0.00000 0.00054 -0.00017 0.00037 -1.88273 D76 2.33407 0.00000 0.00053 -0.00018 0.00034 2.33441 D77 -0.29370 0.00001 -0.00042 -0.00012 -0.00051 -0.29421 D78 1.79418 -0.00001 -0.00051 -0.00010 -0.00061 1.79357 D79 -2.44260 0.00000 -0.00036 -0.00013 -0.00050 -2.44310 D80 2.86050 0.00003 -0.00016 -0.00025 -0.00035 2.86015 D81 -1.33480 0.00002 -0.00026 -0.00024 -0.00046 -1.33525 D82 0.71161 0.00002 -0.00011 -0.00026 -0.00034 0.71127 D83 0.18854 -0.00007 -0.00107 0.00012 -0.00113 0.18741 D84 -2.96791 -0.00009 -0.00137 0.00028 -0.00131 -2.96922 D85 0.40182 -0.00001 0.00060 0.00001 0.00061 0.40243 D86 2.52262 -0.00001 0.00077 -0.00010 0.00067 2.52329 D87 -1.65670 -0.00000 0.00082 -0.00007 0.00075 -1.65595 D88 -1.62738 0.00000 0.00083 -0.00007 0.00076 -1.62662 D89 0.49342 0.00001 0.00100 -0.00018 0.00081 0.49424 D90 2.59728 0.00001 0.00105 -0.00016 0.00090 2.59818 D91 2.50560 0.00000 0.00079 -0.00005 0.00075 2.50635 D92 -1.65678 0.00000 0.00096 -0.00016 0.00080 -1.65598 D93 0.44708 0.00001 0.00101 -0.00013 0.00089 0.44796 D94 -0.38021 -0.00001 -0.00066 0.00011 -0.00056 -0.38077 D95 1.67491 -0.00000 -0.00087 0.00023 -0.00063 1.67428 D96 -2.45208 -0.00000 -0.00073 0.00008 -0.00064 -2.45272 D97 -2.51354 0.00000 -0.00072 0.00017 -0.00055 -2.51409 D98 -0.45842 0.00000 -0.00093 0.00030 -0.00062 -0.45904 D99 1.69778 0.00000 -0.00079 0.00015 -0.00063 1.69715 D100 1.67767 -0.00000 -0.00075 0.00008 -0.00068 1.67699 D101 -2.55039 0.00000 -0.00096 0.00020 -0.00075 -2.55114 D102 -0.39419 0.00000 -0.00082 0.00006 -0.00076 -0.39495 D103 1.93889 0.00005 -0.01461 -0.00017 -0.01476 1.92414 D104 -3.05407 -0.00001 0.00163 -0.00061 0.00097 -3.05310 D105 0.06211 -0.00001 0.00119 -0.00061 0.00058 0.06269 D106 -0.11859 -0.00000 0.00054 0.00036 0.00086 -0.11773 D107 2.99759 -0.00000 0.00010 0.00035 0.00047 2.99806 D108 -2.99094 -0.00000 0.00033 0.00082 0.00121 -2.98972 D109 1.20206 0.00000 0.00063 0.00078 0.00145 1.20350 D110 -0.88213 -0.00000 0.00048 0.00069 0.00122 -0.88091 D111 0.36600 0.00000 0.00155 -0.00015 0.00141 0.36742 D112 -1.72419 0.00001 0.00185 -0.00019 0.00165 -1.72254 D113 2.47481 0.00000 0.00170 -0.00028 0.00142 2.47623 D114 -0.18255 0.00000 -0.00236 -0.00041 -0.00274 -0.18529 D115 1.91082 -0.00002 -0.00338 -0.00051 -0.00387 1.90695 D116 -2.33601 -0.00001 -0.00300 -0.00050 -0.00347 -2.33948 D117 2.98503 -0.00000 -0.00190 -0.00041 -0.00234 2.98269 D118 -1.20479 -0.00002 -0.00292 -0.00051 -0.00347 -1.20826 D119 0.83157 -0.00001 -0.00254 -0.00050 -0.00307 0.82850 D120 -1.68212 -0.00003 -0.00158 0.00070 -0.00119 -1.68331 D121 1.42996 -0.00003 -0.00210 0.00070 -0.00165 1.42830 D122 0.38940 0.00000 0.00320 0.00030 0.00348 0.39288 D123 2.51527 0.00000 0.00347 0.00022 0.00367 2.51894 D124 -1.65803 0.00000 0.00364 0.00028 0.00390 -1.65412 D125 -1.64920 0.00001 0.00414 0.00039 0.00452 -1.64469 D126 0.47667 0.00001 0.00441 0.00030 0.00471 0.48138 D127 2.58656 0.00001 0.00458 0.00036 0.00494 2.59150 D128 2.49465 0.00001 0.00406 0.00024 0.00430 2.49895 D129 -1.66266 0.00001 0.00434 0.00015 0.00449 -1.65817 D130 0.44723 0.00001 0.00450 0.00021 0.00472 0.45195 D131 -0.45162 -0.00000 -0.00289 -0.00014 -0.00304 -0.45466 D132 1.61001 0.00001 -0.00299 -0.00007 -0.00305 1.60696 D133 -2.54281 -0.00000 -0.00282 -0.00019 -0.00300 -2.54581 D134 -2.59492 -0.00001 -0.00305 -0.00015 -0.00320 -2.59812 D135 -0.53329 0.00000 -0.00315 -0.00007 -0.00322 -0.53651 D136 1.59707 -0.00000 -0.00298 -0.00019 -0.00316 1.59391 D137 1.60202 -0.00001 -0.00340 -0.00009 -0.00350 1.59852 D138 -2.61953 0.00001 -0.00350 -0.00002 -0.00351 -2.62305 D139 -0.48917 -0.00000 -0.00333 -0.00013 -0.00346 -0.49263 D140 -0.61984 0.00003 0.01629 -0.00005 0.01617 -0.60367 Item Value Threshold Converged? Maximum Force 0.000294 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.014117 0.001800 NO RMS Displacement 0.002014 0.001200 NO Predicted change in Energy=-2.719218D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.351098 -0.673581 0.718226 2 6 0 -0.020473 0.180173 1.947559 3 6 0 1.481679 0.434004 2.151356 4 6 0 1.821488 1.039566 3.549933 5 6 0 2.979853 0.272738 4.244868 6 6 0 2.484716 -0.885694 5.126004 7 6 0 3.591770 -1.814775 5.633808 8 1 0 3.164601 -2.636628 6.215917 9 1 0 4.152891 -2.253722 4.801186 10 1 0 4.308566 -1.294993 6.280166 11 1 0 1.887114 -0.494694 5.959691 12 1 0 1.785218 -1.463561 4.508872 13 1 0 3.616113 -0.150307 3.467317 14 7 0 3.857135 1.197307 5.008463 15 6 0 5.017848 1.665684 4.593092 16 6 0 5.709649 2.471274 5.654693 17 6 0 4.571171 2.774147 6.647706 18 6 0 3.538363 1.659948 6.384829 19 1 0 3.640893 0.817592 7.075456 20 1 0 2.504252 2.011439 6.421152 21 1 0 4.904239 2.782404 7.686787 22 1 0 4.132966 3.752086 6.428751 23 1 0 6.504089 1.851418 6.091191 24 1 0 6.189009 3.354090 5.225182 25 8 0 5.577968 1.493480 3.445132 26 1 0 2.091399 2.094248 3.427034 27 1 0 0.933457 1.020216 4.192269 28 1 0 1.989272 -0.534361 2.067409 29 7 0 2.062438 1.256445 1.066736 30 6 0 3.390266 1.288557 0.845687 31 6 0 3.708184 2.301197 -0.235771 32 6 0 2.329902 2.667789 -0.811302 33 6 0 1.345179 2.309948 0.320953 34 1 0 1.144486 3.164407 0.981941 35 1 0 0.389485 1.943630 -0.055233 36 1 0 2.247724 3.715732 -1.106648 37 1 0 2.115116 2.053872 -1.691039 38 1 0 4.211976 3.156650 0.234158 39 1 0 4.408396 1.879661 -0.961739 40 8 0 4.223656 0.597316 1.473469 41 1 0 -0.566627 1.132177 1.924078 42 1 0 -0.375735 -0.341529 2.844513 43 1 0 -1.430782 -0.834760 0.643235 44 1 0 -0.019282 -0.211522 -0.217454 45 1 0 0.128571 -1.656773 0.785495 46 1 0 5.031920 1.073818 2.680643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532798 0.000000 3 C 2.576757 1.537018 0.000000 4 C 3.958985 2.588239 1.561471 0.000000 5 C 4.942464 3.779967 2.579404 1.553309 0.000000 6 C 5.245506 4.185040 3.405322 2.574975 1.537376 7 C 6.404020 5.533223 4.651555 3.952682 2.580951 8 H 6.814565 6.024778 5.364855 4.735591 3.519031 9 H 6.281188 5.611061 4.623943 4.224550 2.840512 10 H 7.282431 6.299856 5.294129 4.369199 2.892352 11 H 5.702152 4.493499 3.940846 2.857480 2.173395 12 H 4.422320 3.538744 3.041508 2.680770 2.124049 13 H 4.854903 3.955205 2.574681 2.154832 1.090128 14 N 6.294091 5.043763 3.793216 2.509194 1.485776 15 C 7.022273 5.881349 4.470302 3.420076 2.492987 16 C 8.425644 7.199048 5.856583 4.647322 3.777957 17 C 8.442410 7.064225 5.936193 4.490626 3.816146 18 C 7.258350 5.877449 4.863659 3.371820 2.610693 19 H 7.653363 6.333028 5.390372 3.973515 2.957375 20 H 6.919951 5.453513 4.665310 3.107186 2.825861 21 H 9.387398 7.997696 6.918807 5.445585 4.674237 22 H 8.503144 7.077478 6.027860 4.581298 4.266718 23 H 9.068515 7.907759 6.538804 5.389235 4.280348 24 H 8.905492 7.705468 6.335161 5.219073 4.555703 25 O 6.876481 5.942226 4.424469 3.785256 2.979932 26 H 4.578680 3.211314 2.180716 1.095587 2.185429 27 H 4.072837 2.579608 2.193061 1.096161 2.179272 28 H 2.704997 2.136352 1.096554 2.168703 2.524676 29 N 3.109922 2.504542 1.479895 2.504268 3.451065 30 C 4.226587 3.751770 2.465307 3.136241 3.571381 31 C 5.122225 4.813373 3.760600 4.413943 4.972046 32 C 4.548843 4.395886 3.806129 4.682944 5.632367 33 C 3.454943 3.007789 2.624533 3.502435 4.713755 34 H 4.127526 3.345923 2.989370 3.401157 4.730436 35 H 2.827808 2.699819 2.888060 3.983112 5.290818 36 H 5.417575 5.193561 4.687340 5.387698 6.405385 37 H 4.396108 4.616371 4.217726 5.346290 6.257411 38 H 5.977177 5.450577 4.306155 4.603351 5.091255 39 H 5.656334 5.564814 4.510760 5.268115 5.633089 40 O 4.807697 4.290851 2.829247 3.205885 3.055004 41 H 2.182038 1.097791 2.175927 2.890515 4.324607 42 H 2.152199 1.096772 2.128827 2.689391 3.687585 43 H 1.094221 2.172630 3.516620 4.747552 5.801035 44 H 1.095034 2.200161 2.877647 4.375713 5.398300 45 H 1.096027 2.178757 2.840393 4.216436 4.880583 46 H 5.990106 5.182924 3.646056 3.326216 2.701761 6 7 8 9 10 6 C 0.000000 7 C 1.531870 0.000000 8 H 2.171618 1.093968 0.000000 9 H 2.181701 1.095807 1.767710 0.000000 10 H 2.196826 1.096243 1.764303 1.769401 0.000000 11 H 1.097745 2.180520 2.507092 3.093552 2.570334 12 H 1.097306 2.156957 2.488531 2.513102 3.087586 13 H 2.138246 2.732166 3.733692 2.547880 3.114790 14 N 2.497247 3.087736 4.078799 3.469876 2.834180 15 C 3.634595 3.902612 4.957617 4.019104 3.480648 16 C 4.684970 4.780802 5.734362 5.047530 4.066819 17 C 4.479208 4.800564 5.607260 5.372529 4.094136 18 C 3.029043 3.555360 4.316108 4.266425 3.055461 19 H 2.835189 3.001686 3.591281 3.855830 2.353995 20 H 3.173511 4.054938 4.699224 4.851176 3.769340 21 H 5.085926 5.203014 5.878410 5.852674 4.354145 22 H 5.091452 5.649316 6.465191 6.222468 5.052319 23 H 4.957694 4.704442 5.595560 4.903511 3.841346 24 H 5.630932 5.799120 6.783605 5.981063 5.124747 25 O 4.249001 4.436197 5.528054 4.232169 4.174253 26 H 3.452717 4.733015 5.595607 5.004287 4.954104 27 H 2.628832 4.145098 4.737685 4.631869 4.594657 28 H 3.118317 4.114202 4.796983 3.887285 4.868779 29 N 4.609200 5.712214 6.548652 5.535104 6.223727 30 C 4.885540 5.709412 6.655627 5.364262 6.087000 31 C 6.356239 7.169850 8.142597 6.805585 7.466625 32 C 6.921185 7.951424 8.843945 7.684047 8.361081 33 C 5.882107 7.091328 7.907560 6.984470 7.568982 34 H 5.947503 7.240258 8.070154 7.279647 7.613728 35 H 6.264206 7.532956 8.246657 7.440819 8.123125 36 H 7.750822 8.821946 9.737202 8.612001 9.160757 37 H 7.433015 8.414293 9.253224 8.053376 8.919990 38 H 6.576787 7.365864 8.392885 7.080492 7.508707 39 H 6.957610 7.603748 8.571035 7.096579 7.907818 40 O 4.308624 4.850349 5.837020 4.382593 5.166467 41 H 4.861567 6.303879 6.822451 6.481969 6.973821 42 H 3.699121 5.068699 5.400725 5.290889 5.886891 43 H 5.952221 7.147886 7.444398 7.104887 8.057724 44 H 5.939449 7.060269 7.576709 6.838447 7.881831 45 H 4.998600 5.960273 6.298181 5.716404 6.913368 46 H 4.038282 4.374836 5.454581 4.042514 4.369333 11 12 13 14 15 11 H 0.000000 12 H 1.747559 0.000000 13 H 3.052862 2.482268 0.000000 14 N 2.765626 3.409201 2.061379 0.000000 15 C 4.041821 4.499907 2.555396 1.318773 0.000000 16 C 4.847862 5.674240 4.005021 2.339319 1.501520 17 C 4.285189 5.504027 4.424866 2.383986 2.376899 18 C 2.747699 4.043395 3.434376 1.486618 2.323624 19 H 2.458205 3.903146 3.735788 2.112677 2.962667 20 H 2.621929 4.031061 3.825509 2.118678 3.127222 21 H 4.777581 6.152695 5.297545 3.283653 3.291036 22 H 4.826905 6.033311 4.926043 2.936017 2.916459 23 H 5.180540 5.980014 4.385433 2.933688 2.118422 24 H 5.818844 6.566296 4.689422 3.183758 2.149854 25 O 4.888584 4.925504 2.559571 2.343713 1.288876 26 H 3.627493 3.731237 2.713743 2.534412 3.179223 27 H 2.515590 2.644784 3.015348 3.040630 4.154460 28 H 3.893824 2.620265 2.180333 3.890680 4.515700 29 N 5.199829 4.395860 3.186792 4.331472 4.619211 30 C 5.620719 4.854818 2.999047 4.189869 4.102961 31 C 7.036835 6.354750 4.441983 5.361227 5.043512 32 C 7.486234 6.757883 5.282289 6.193902 6.118557 33 C 6.321002 5.654350 4.594518 5.433290 5.670515 34 H 6.222420 5.853877 4.824248 5.238400 5.503592 35 H 6.660902 5.864135 5.215751 6.182444 6.565510 36 H 8.233521 7.653304 6.143281 6.806413 6.660580 37 H 8.067269 7.135829 5.806895 6.975074 6.933025 38 H 7.177675 6.746013 4.663082 5.172903 4.676828 39 H 7.739548 6.927177 4.936093 6.034302 5.592259 40 O 5.174756 4.405322 2.214380 3.604235 3.391784 41 H 4.995370 4.353182 4.639145 5.393269 6.212458 42 H 3.853346 2.949367 4.044663 4.996787 6.014745 43 H 6.276048 5.067662 5.823664 7.151684 7.964823 44 H 6.470831 5.211716 5.176619 6.657449 7.213732 45 H 5.587057 4.079871 4.650222 6.315175 7.031468 46 H 4.806474 4.507970 2.030233 2.610386 2.001990 16 17 18 19 20 16 C 0.000000 17 C 1.540760 0.000000 18 C 2.430192 1.541828 0.000000 19 H 3.005492 2.208278 1.094094 0.000000 20 H 3.327684 2.214769 1.092819 1.773510 0.000000 21 H 2.207916 1.091188 2.195591 2.414592 2.820666 22 H 2.173839 1.093769 2.175437 3.044933 2.383825 23 H 1.098129 2.212987 2.986371 3.199291 4.016613 24 H 1.092534 2.230989 3.352734 4.043542 4.100060 25 O 2.419831 3.593081 3.581832 4.169933 4.309607 26 H 4.265717 4.121196 3.321275 4.164345 3.023582 27 H 5.201564 4.726352 3.464406 3.960307 2.901351 28 H 5.978600 6.212209 5.084760 5.443911 5.069653 29 N 5.985591 6.304314 5.533830 6.228068 5.425402 30 C 5.468537 6.104501 5.553553 6.252571 5.691519 31 C 6.223533 6.953466 6.653750 7.460540 6.771118 32 C 7.298657 7.789184 7.366167 8.206271 7.264268 33 C 6.893722 7.116902 6.480983 7.288398 6.216509 34 H 6.569305 6.632901 6.097971 6.990746 5.723925 35 H 7.822136 7.943906 7.174280 7.917471 6.813252 36 H 7.697359 8.149540 7.874911 8.791301 7.722577 37 H 8.188691 8.722710 8.209777 8.983753 8.121629 38 H 5.665242 6.434977 6.365895 7.252634 6.519719 39 H 6.769079 7.663566 7.401167 8.143313 7.625628 40 O 4.816900 5.624241 5.071515 5.636523 5.425464 41 H 7.423094 7.169777 6.085046 6.658746 5.516075 42 H 7.269172 6.974495 5.644458 5.947919 5.159760 43 H 9.329005 9.225037 7.992613 8.356173 7.547825 44 H 8.631348 8.781623 7.729772 8.224506 7.441833 45 H 8.479287 8.586924 7.347099 7.617251 7.131639 46 H 3.355170 4.340621 4.036737 4.616816 4.610819 21 22 23 24 25 21 H 0.000000 22 H 1.765729 0.000000 23 H 2.443805 3.057566 0.000000 24 H 2.834953 2.415428 1.762745 0.000000 25 O 4.484069 4.011399 2.826208 2.646473 0.000000 26 H 5.150837 3.990830 5.160284 4.648757 3.537995 27 H 5.575309 4.764643 5.943799 5.842491 4.727967 28 H 7.146704 6.479997 6.501257 6.536771 4.346148 29 N 7.364065 6.266300 6.732563 6.222650 4.251106 30 C 7.164101 6.147453 6.126012 5.592796 3.403696 31 C 8.026770 6.833841 6.931799 6.089752 4.206845 32 C 8.880195 7.539569 8.107694 7.197419 5.481438 33 C 8.194244 6.867074 7.753724 6.971684 5.323872 34 H 7.696534 6.240523 7.520221 6.594565 5.339951 35 H 9.001412 7.702351 8.670375 7.969106 6.274993 36 H 9.233238 7.767735 8.567450 7.467033 6.061982 37 H 9.810891 8.537367 8.936843 8.131499 6.219777 38 H 7.494062 6.223646 6.423570 5.371961 3.865543 39 H 8.709638 7.628969 7.357754 6.604734 4.575756 40 O 6.621414 5.875000 5.300613 5.053490 2.554354 41 H 8.115568 7.017278 8.238760 7.840460 6.340363 42 H 7.815670 7.066316 7.917191 7.900699 6.258960 43 H 10.140414 9.244817 9.992895 9.828627 7.898981 44 H 9.781702 8.781993 9.306401 8.993262 6.902954 45 H 9.494269 8.782783 9.005834 9.030420 6.833278 46 H 5.291223 4.693565 3.795231 3.607377 1.028944 26 27 28 29 30 26 H 0.000000 27 H 1.754982 0.000000 28 H 2.961182 2.836633 0.000000 29 N 2.504747 3.331570 2.052727 0.000000 30 C 2.999924 4.160232 2.603540 1.346484 0.000000 31 C 4.009110 5.380294 4.037288 2.344464 1.515277 32 C 4.283611 5.449796 4.319349 2.364415 2.402554 33 C 3.201735 4.101221 3.399273 1.476659 2.345413 34 H 2.832025 3.866303 3.946238 2.118997 2.929319 35 H 3.878837 4.380625 3.633919 2.128335 3.200853 36 H 4.817460 6.088648 5.310813 3.287252 3.317860 37 H 5.118287 6.089177 4.565164 2.871234 2.940526 38 H 3.977437 5.565940 4.682392 2.987387 2.130480 39 H 4.967479 6.275161 4.566772 3.163325 2.157030 40 O 3.256339 4.289071 2.574089 2.295811 1.251585 41 H 3.201494 2.721669 3.054589 2.768115 4.104191 42 H 3.515550 2.320513 2.496864 3.414483 4.564564 43 H 5.360446 4.650398 3.716891 4.093297 5.271808 44 H 4.801442 4.676596 3.059267 2.852653 3.873697 45 H 4.990049 4.406838 2.522959 3.507959 4.395139 46 H 3.200787 4.368671 3.495713 3.384652 2.471479 31 32 33 34 35 31 C 0.000000 32 C 1.537949 0.000000 33 C 2.427717 1.542637 0.000000 34 H 2.966565 2.206255 1.098764 0.000000 35 H 3.342785 2.204827 1.090438 1.770890 0.000000 36 H 2.211850 1.091864 2.197467 2.425551 2.774684 37 H 2.171829 1.094059 2.169444 3.052905 2.380297 38 H 1.098380 2.207753 2.990479 3.157331 4.020771 39 H 1.093168 2.227984 3.348692 4.010183 4.120374 40 O 2.467879 3.618473 3.542179 4.038917 4.341700 41 H 4.930068 4.269694 2.759014 2.818775 2.343134 42 H 5.757651 5.453572 4.044778 4.251098 3.770416 43 H 6.084065 5.340999 4.207020 4.768654 3.394213 44 H 4.495342 3.763211 2.917096 3.766935 2.199565 45 H 5.433429 5.108567 4.175023 4.930969 3.706454 46 H 3.429899 4.694180 4.548430 4.729514 5.458369 36 37 38 39 40 36 H 0.000000 37 H 1.766600 0.000000 38 H 2.443076 3.052757 0.000000 39 H 2.839130 2.412750 1.760525 0.000000 40 O 4.503980 4.072052 2.843628 2.758401 0.000000 41 H 4.876539 4.594598 5.457964 5.799787 4.841068 42 H 6.241440 5.702061 6.332322 6.504548 4.890356 43 H 6.107411 5.134824 6.923830 6.636265 5.891757 44 H 4.620964 3.443707 5.426977 4.952912 4.638531 45 H 6.077403 4.883489 6.336183 5.820318 4.724823 46 H 5.392127 5.346013 3.315990 3.782210 1.528926 41 42 43 44 45 41 H 0.000000 42 H 1.747984 0.000000 43 H 2.501232 2.490387 0.000000 44 H 2.586749 3.085385 1.766789 0.000000 45 H 3.091588 2.494744 1.768481 1.765367 0.000000 46 H 5.649738 5.592208 7.039902 5.963700 5.923728 46 46 H 0.000000 Stoichiometry C15H27N2O2(1+) Framework group C1[X(C15H27N2O2)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.643667 2.488898 0.035378 2 6 0 -2.403538 2.135617 -0.793320 3 6 0 -1.507584 1.060738 -0.157452 4 6 0 -0.114861 0.928299 -0.850977 5 6 0 1.046609 0.937048 0.180371 6 6 0 1.582461 2.349856 0.463850 7 6 0 2.554617 2.434729 1.644670 8 1 0 2.860781 3.471142 1.814606 9 1 0 2.089318 2.070052 2.567329 10 1 0 3.465702 1.848379 1.477739 11 1 0 2.031194 2.770856 -0.445238 12 1 0 0.705184 2.974365 0.674692 13 1 0 0.665581 0.532350 1.118143 14 7 0 2.138169 0.015797 -0.228684 15 6 0 2.327547 -1.200742 0.243895 16 6 0 3.592348 -1.815853 -0.281917 17 6 0 3.923034 -0.927570 -1.496636 18 6 0 3.197026 0.399667 -1.198992 19 1 0 3.851103 1.143990 -0.735086 20 1 0 2.736655 0.848455 -2.082677 21 1 0 4.995217 -0.781465 -1.637238 22 1 0 3.523804 -1.377719 -2.410042 23 1 0 4.353454 -1.760911 0.507758 24 1 0 3.445339 -2.873106 -0.514797 25 8 0 1.585182 -1.855815 1.069108 26 1 0 -0.091845 0.000295 -1.432861 27 1 0 0.026281 1.746146 -1.567060 28 1 0 -1.341498 1.352024 0.886577 29 7 0 -2.182219 -0.253956 -0.076596 30 6 0 -1.743319 -1.216997 0.755833 31 6 0 -2.540079 -2.487576 0.539350 32 6 0 -3.702343 -2.042006 -0.363920 33 6 0 -3.177420 -0.760171 -1.042952 34 1 0 -2.690206 -0.969924 -2.005193 35 1 0 -3.964594 -0.025969 -1.217198 36 1 0 -3.998806 -2.797711 -1.094117 37 1 0 -4.579411 -1.801386 0.244208 38 1 0 -1.884892 -3.223632 0.054178 39 1 0 -2.845269 -2.916581 1.497385 40 8 0 -0.795661 -1.071610 1.560366 41 1 0 -2.682476 1.842333 -1.813772 42 1 0 -1.785670 3.035065 -0.903510 43 1 0 -4.224755 3.272511 -0.460211 44 1 0 -4.306887 1.631063 0.188208 45 1 0 -3.358011 2.861881 1.025610 46 1 0 0.651899 -1.489618 1.300643 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5326576 0.2566106 0.2056099 Standard basis: 6-31G(d) (6D, 7F) There are 339 symmetry adapted cartesian basis functions of A symmetry. There are 339 symmetry adapted basis functions of A symmetry. 339 basis functions, 640 primitive gaussians, 339 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1612.2152066422 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 339 RedAO= T EigKep= 2.36D-03 NBF= 339 NBsUse= 339 1.00D-06 EigRej= -1.00D+00 NBFU= 339 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134864/Gau-1891055.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000180 -0.000013 -0.000091 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -847.647570558 A.U. after 7 cycles NFock= 7 Conv=0.96D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000332 -0.000001069 -0.000004294 2 6 -0.000004243 0.000006023 -0.000002631 3 6 0.000011137 -0.000040569 -0.000012638 4 6 -0.000006185 0.000002993 0.000019327 5 6 -0.000005561 0.000012868 -0.000025879 6 6 -0.000002769 -0.000000430 0.000007083 7 6 0.000006361 -0.000000533 0.000001617 8 1 -0.000000762 -0.000000955 0.000000072 9 1 0.000000009 -0.000000450 -0.000001537 10 1 -0.000000691 0.000002645 -0.000000063 11 1 0.000000604 0.000004600 0.000002358 12 1 0.000002117 0.000002569 -0.000003003 13 1 -0.000003630 0.000002187 -0.000006688 14 7 -0.000004694 -0.000021388 0.000034321 15 6 0.000097116 -0.000018736 -0.000163488 16 6 0.000009762 -0.000000160 0.000009584 17 6 -0.000000813 0.000007107 0.000001927 18 6 -0.000000813 -0.000003627 -0.000022556 19 1 0.000001211 -0.000001833 0.000001255 20 1 -0.000004283 -0.000003215 -0.000002791 21 1 0.000002187 -0.000001715 -0.000000825 22 1 -0.000002846 -0.000000616 0.000000526 23 1 -0.000000384 0.000000442 -0.000000712 24 1 0.000000183 0.000001861 0.000000884 25 8 -0.000040323 0.000080224 0.000100125 26 1 0.000001247 0.000000104 0.000000806 27 1 -0.000001583 0.000002762 0.000000418 28 1 -0.000001727 -0.000004821 -0.000007224 29 7 0.000022773 0.000042956 0.000001566 30 6 -0.000001129 -0.000040738 0.000000514 31 6 -0.000001480 -0.000011576 -0.000027151 32 6 0.000011643 0.000013749 0.000003609 33 6 0.000013218 -0.000032644 0.000001874 34 1 0.000001562 0.000003310 -0.000003918 35 1 -0.000000201 0.000000696 0.000000735 36 1 -0.000000055 0.000002347 -0.000001653 37 1 -0.000003746 -0.000002999 0.000000067 38 1 -0.000006137 0.000006979 0.000007134 39 1 0.000001061 0.000001266 0.000007807 40 8 -0.000015379 0.000105044 0.000021728 41 1 0.000003800 0.000001982 -0.000001862 42 1 0.000005214 -0.000002784 -0.000000897 43 1 -0.000001097 0.000000066 0.000000813 44 1 0.000001338 -0.000004958 -0.000002520 45 1 0.000002347 -0.000000707 0.000001488 46 1 -0.000084689 -0.000108257 0.000064691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163488 RMS 0.000027235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000189718 RMS 0.000015980 Search for a local minimum. Step number 30 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 28 29 30 DE= -1.16D-06 DEPred=-2.72D-07 R= 4.28D+00 TightC=F SS= 1.41D+00 RLast= 2.94D-02 DXNew= 3.7484D+00 8.8256D-02 Trust test= 4.28D+00 RLast= 2.94D-02 DXMaxT set to 2.23D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 ITU= 1 1 1 -1 1 1 0 0 1 0 Eigenvalues --- 0.00026 0.00199 0.00238 0.00285 0.00304 Eigenvalues --- 0.00408 0.00445 0.00519 0.00892 0.00986 Eigenvalues --- 0.01020 0.01063 0.01222 0.01545 0.01612 Eigenvalues --- 0.01992 0.02854 0.03138 0.03206 0.03469 Eigenvalues --- 0.03502 0.03545 0.03621 0.03644 0.03795 Eigenvalues --- 0.04364 0.04726 0.04742 0.04776 0.04836 Eigenvalues --- 0.04951 0.05062 0.05170 0.05211 0.05307 Eigenvalues --- 0.05309 0.05501 0.05532 0.05589 0.05627 Eigenvalues --- 0.05765 0.05862 0.05991 0.06125 0.06636 Eigenvalues --- 0.06887 0.06915 0.07225 0.07497 0.08033 Eigenvalues --- 0.08058 0.08263 0.08368 0.08427 0.08518 Eigenvalues --- 0.08570 0.08623 0.08671 0.09217 0.09455 Eigenvalues --- 0.10619 0.11033 0.11373 0.12373 0.12492 Eigenvalues --- 0.12892 0.15867 0.15982 0.15991 0.16029 Eigenvalues --- 0.16049 0.16062 0.16324 0.17678 0.17920 Eigenvalues --- 0.19257 0.20360 0.21745 0.22111 0.22245 Eigenvalues --- 0.22686 0.22892 0.23596 0.24685 0.24960 Eigenvalues --- 0.27104 0.27462 0.27703 0.27815 0.27972 Eigenvalues --- 0.28127 0.28272 0.28406 0.28948 0.29101 Eigenvalues --- 0.29896 0.29986 0.31869 0.31898 0.31926 Eigenvalues --- 0.31946 0.31980 0.31984 0.31999 0.32004 Eigenvalues --- 0.32022 0.32035 0.32049 0.32066 0.32084 Eigenvalues --- 0.32100 0.32109 0.32137 0.32162 0.32180 Eigenvalues --- 0.32220 0.32257 0.32271 0.32312 0.32374 Eigenvalues --- 0.32541 0.32685 0.35252 0.35577 0.36040 Eigenvalues --- 0.37036 0.37773 0.40631 0.45803 0.48545 Eigenvalues --- 0.75805 0.89575 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-7.79542764D-07. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.19043 0.39355 -0.47237 -0.17138 -0.13409 RFO-DIIS coefs: 0.24651 0.02707 -0.01469 -0.06504 0.00000 Iteration 1 RMS(Cart)= 0.00125971 RMS(Int)= 0.00006888 Iteration 2 RMS(Cart)= 0.00001974 RMS(Int)= 0.00004016 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00004016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89657 0.00000 0.00002 -0.00001 0.00002 2.89658 R2 2.06778 0.00000 0.00000 0.00000 0.00000 2.06778 R3 2.06931 -0.00000 0.00000 -0.00000 0.00000 2.06931 R4 2.07119 0.00000 0.00000 0.00000 0.00000 2.07119 R5 2.90454 -0.00000 -0.00000 0.00001 0.00001 2.90455 R6 2.07453 0.00000 0.00001 -0.00001 0.00000 2.07453 R7 2.07260 -0.00000 -0.00001 0.00000 -0.00001 2.07259 R8 2.95075 0.00002 0.00015 0.00003 0.00023 2.95098 R9 2.07219 0.00000 0.00002 -0.00002 0.00000 2.07219 R10 2.79660 0.00001 -0.00008 0.00004 -0.00005 2.79655 R11 2.93533 0.00000 0.00003 -0.00001 0.00001 2.93534 R12 2.07036 0.00000 0.00001 -0.00001 0.00000 2.07036 R13 2.07144 0.00000 -0.00005 0.00003 -0.00002 2.07143 R14 2.90522 -0.00000 -0.00001 -0.00000 -0.00002 2.90520 R15 2.06004 0.00000 0.00001 0.00001 0.00002 2.06006 R16 2.80771 0.00000 0.00012 -0.00004 0.00014 2.80785 R17 2.89481 0.00000 0.00004 -0.00002 0.00002 2.89484 R18 2.07444 0.00000 0.00001 0.00000 0.00001 2.07444 R19 2.07361 -0.00000 -0.00002 0.00001 -0.00001 2.07360 R20 2.06730 0.00000 -0.00000 0.00001 0.00000 2.06730 R21 2.07078 0.00000 0.00002 -0.00001 0.00001 2.07078 R22 2.07160 0.00000 -0.00000 -0.00000 -0.00000 2.07159 R23 2.49212 0.00001 0.00001 0.00002 0.00004 2.49216 R24 2.80930 -0.00002 -0.00002 -0.00004 -0.00006 2.80924 R25 2.83746 0.00001 -0.00013 0.00007 -0.00006 2.83740 R26 2.43562 -0.00019 -0.00012 -0.00009 -0.00025 2.43538 R27 2.91161 0.00000 0.00010 -0.00004 0.00008 2.91169 R28 2.07516 -0.00000 0.00001 -0.00001 -0.00000 2.07516 R29 2.06459 0.00000 -0.00002 0.00002 0.00000 2.06459 R30 2.91363 0.00001 0.00002 0.00003 0.00005 2.91368 R31 2.06205 -0.00000 -0.00000 -0.00000 -0.00000 2.06204 R32 2.06692 -0.00000 -0.00001 0.00000 -0.00000 2.06692 R33 2.06754 0.00000 -0.00001 0.00002 0.00001 2.06755 R34 2.06513 0.00000 -0.00001 0.00001 0.00000 2.06513 R35 1.94442 0.00000 -0.00016 0.00009 -0.00013 1.94430 R36 2.54449 -0.00005 0.00008 -0.00009 -0.00002 2.54447 R37 2.79048 -0.00002 -0.00001 -0.00002 -0.00004 2.79044 R38 2.86346 0.00000 0.00013 -0.00005 0.00007 2.86353 R39 2.36515 -0.00005 -0.00021 0.00006 -0.00014 2.36501 R40 2.90630 -0.00001 -0.00005 -0.00001 -0.00006 2.90624 R41 2.07564 0.00001 0.00004 -0.00001 0.00004 2.07567 R42 2.06579 -0.00000 -0.00004 0.00001 -0.00003 2.06575 R43 2.91516 0.00000 -0.00004 -0.00001 -0.00004 2.91512 R44 2.06332 0.00000 0.00000 0.00001 0.00001 2.06333 R45 2.06747 0.00000 0.00001 0.00001 0.00002 2.06749 R46 2.07636 0.00000 0.00001 -0.00000 0.00001 2.07637 R47 2.06063 -0.00000 -0.00001 0.00001 -0.00001 2.06062 R48 2.88925 -0.00004 -0.00028 -0.00046 -0.00079 2.88846 A1 1.92820 -0.00000 0.00001 -0.00003 -0.00002 1.92818 A2 1.96592 0.00001 -0.00000 0.00005 0.00004 1.96596 A3 1.93481 -0.00000 -0.00001 -0.00002 -0.00003 1.93478 A4 1.87820 -0.00000 0.00001 0.00001 0.00002 1.87822 A5 1.87958 0.00000 0.00001 -0.00000 0.00001 1.87959 A6 1.87376 -0.00000 -0.00001 -0.00000 -0.00001 1.87374 A7 1.99230 0.00001 0.00005 -0.00002 0.00003 1.99234 A8 1.93752 0.00000 -0.00003 0.00006 0.00003 1.93755 A9 1.89767 -0.00000 -0.00003 -0.00000 -0.00004 1.89764 A10 1.92393 -0.00001 -0.00004 -0.00001 -0.00004 1.92389 A11 1.86156 -0.00000 0.00004 -0.00005 -0.00001 1.86155 A12 1.84299 0.00000 0.00000 0.00003 0.00003 1.84302 A13 1.97740 0.00001 -0.00015 0.00009 -0.00008 1.97732 A14 1.87173 -0.00000 0.00003 -0.00001 0.00003 1.87175 A15 1.95857 -0.00001 -0.00001 -0.00001 -0.00003 1.95854 A16 1.88632 -0.00000 0.00001 0.00000 -0.00000 1.88632 A17 1.93427 -0.00001 0.00022 -0.00014 0.00013 1.93440 A18 1.82659 0.00001 -0.00010 0.00008 -0.00005 1.82654 A19 1.95148 -0.00002 -0.00045 0.00022 -0.00037 1.95111 A20 1.90337 0.00000 0.00022 -0.00016 0.00013 1.90350 A21 1.91953 0.00001 0.00008 -0.00001 0.00009 1.91962 A22 1.91953 0.00001 -0.00004 0.00003 0.00001 1.91954 A23 1.91056 0.00000 0.00023 -0.00011 0.00018 1.91074 A24 1.85700 -0.00000 -0.00002 0.00002 -0.00002 1.85698 A25 1.96951 -0.00001 0.00005 -0.00002 0.00002 1.96952 A26 1.88360 -0.00000 -0.00025 0.00013 -0.00018 1.88342 A27 1.94234 0.00002 0.00039 -0.00015 0.00038 1.94272 A28 1.88007 0.00001 0.00004 -0.00005 0.00003 1.88009 A29 1.94389 -0.00002 -0.00025 0.00005 -0.00029 1.94361 A30 1.83738 -0.00000 -0.00001 0.00004 0.00003 1.83741 A31 1.99791 -0.00000 0.00002 -0.00004 -0.00002 1.99789 A32 1.92007 -0.00000 -0.00008 -0.00000 -0.00009 1.91998 A33 1.85437 -0.00000 0.00011 -0.00004 0.00006 1.85443 A34 1.93659 0.00000 -0.00002 0.00003 0.00001 1.93660 A35 1.90469 0.00000 -0.00004 0.00005 0.00000 1.90469 A36 1.84176 0.00000 0.00003 0.00001 0.00004 1.84180 A37 1.92820 -0.00000 -0.00001 -0.00001 -0.00002 1.92818 A38 1.94027 -0.00000 -0.00003 0.00001 -0.00002 1.94025 A39 1.96104 -0.00000 0.00002 -0.00002 0.00000 1.96105 A40 1.87898 0.00000 -0.00001 0.00001 -0.00000 1.87898 A41 1.87317 0.00000 0.00002 0.00001 0.00003 1.87320 A42 1.87875 0.00000 0.00001 0.00000 0.00001 1.87876 A43 2.18808 -0.00000 -0.00012 -0.00002 -0.00013 2.18795 A44 2.14464 0.00001 0.00023 -0.00004 0.00018 2.14483 A45 1.94960 -0.00000 -0.00007 0.00005 -0.00003 1.94957 A46 1.95344 0.00000 0.00014 -0.00007 0.00009 1.95353 A47 2.23391 -0.00002 -0.00029 -0.00005 -0.00041 2.23350 A48 2.09575 0.00002 0.00016 0.00011 0.00032 2.09608 A49 1.79332 -0.00001 -0.00007 -0.00000 -0.00009 1.79323 A50 1.88757 0.00000 -0.00002 0.00004 0.00003 1.88760 A51 1.93663 0.00000 0.00012 -0.00008 0.00005 1.93668 A52 1.97071 -0.00000 0.00006 -0.00003 0.00006 1.97077 A53 2.00285 0.00001 -0.00008 0.00005 -0.00004 2.00281 A54 1.87021 -0.00000 -0.00001 0.00001 -0.00000 1.87021 A55 1.81628 0.00000 0.00003 0.00001 0.00004 1.81632 A56 1.97107 -0.00000 -0.00004 -0.00000 -0.00005 1.97102 A57 1.92066 0.00000 0.00002 -0.00003 -0.00001 1.92065 A58 1.95227 0.00000 0.00005 -0.00003 0.00001 1.95228 A59 1.92156 -0.00000 -0.00007 0.00006 -0.00002 1.92155 A60 1.88194 0.00000 0.00002 0.00001 0.00003 1.88197 A61 1.81224 0.00000 0.00002 -0.00003 -0.00001 1.81223 A62 1.90152 -0.00000 -0.00001 0.00002 0.00001 1.90152 A63 1.91110 -0.00000 0.00005 -0.00005 -0.00000 1.91110 A64 1.96706 0.00000 -0.00002 0.00000 -0.00005 1.96702 A65 1.97771 0.00000 -0.00005 0.00007 0.00005 1.97775 A66 1.89160 0.00000 0.00002 -0.00001 0.00000 1.89160 A67 2.07787 -0.00000 -0.00091 -0.00001 -0.00120 2.07667 A68 2.11831 -0.00002 -0.00011 0.00003 -0.00012 2.11819 A69 2.18465 0.00002 0.00019 0.00006 0.00028 2.18493 A70 1.95959 0.00000 -0.00000 -0.00003 -0.00003 1.95956 A71 1.91772 0.00001 -0.00013 0.00006 -0.00006 1.91766 A72 2.16654 -0.00002 0.00008 -0.00010 -0.00004 2.16650 A73 2.19860 0.00001 0.00004 0.00004 0.00010 2.19871 A74 1.81146 -0.00001 -0.00009 0.00000 -0.00009 1.81137 A75 1.88743 -0.00000 -0.00013 -0.00005 -0.00017 1.88726 A76 1.92907 0.00000 0.00015 -0.00001 0.00014 1.92921 A77 1.96656 -0.00000 -0.00013 -0.00006 -0.00018 1.96637 A78 2.00142 0.00001 0.00014 0.00006 0.00021 2.00162 A79 1.86571 0.00000 0.00004 0.00004 0.00008 1.86579 A80 1.81533 -0.00001 -0.00010 -0.00001 -0.00012 1.81522 A81 1.97953 0.00000 0.00003 0.00005 0.00009 1.97962 A82 1.92101 0.00000 -0.00003 0.00000 -0.00003 1.92098 A83 1.95318 0.00001 0.00004 0.00004 0.00008 1.95326 A84 1.91209 -0.00000 0.00003 -0.00011 -0.00008 1.91201 A85 1.88208 -0.00000 0.00003 0.00001 0.00004 1.88212 A86 1.79889 0.00000 -0.00011 0.00005 -0.00007 1.79882 A87 1.91740 0.00000 0.00011 -0.00006 0.00006 1.91746 A88 1.93936 -0.00000 -0.00003 0.00006 0.00003 1.93939 A89 1.95815 -0.00000 -0.00003 -0.00006 -0.00009 1.95807 A90 1.96511 -0.00000 0.00006 -0.00001 0.00006 1.96517 A91 1.88462 0.00000 -0.00001 0.00001 0.00000 1.88462 A92 2.18452 0.00009 0.00034 0.00036 0.00042 2.18494 A93 3.03464 -0.00009 -0.00206 -0.00042 -0.00270 3.03194 D1 3.11988 -0.00000 0.00011 0.00003 0.00014 3.12002 D2 -0.97596 -0.00000 0.00008 0.00005 0.00013 -0.97583 D3 1.04412 0.00000 0.00005 0.00011 0.00016 1.04428 D4 -1.06231 0.00000 0.00013 0.00005 0.00017 -1.06214 D5 1.12504 0.00000 0.00010 0.00007 0.00017 1.12521 D6 -3.13806 0.00000 0.00006 0.00013 0.00019 -3.13787 D7 1.03765 0.00000 0.00011 0.00006 0.00017 1.03782 D8 -3.05818 0.00000 0.00008 0.00008 0.00016 -3.05802 D9 -1.03810 0.00000 0.00004 0.00014 0.00019 -1.03792 D10 -2.93059 0.00000 0.00032 0.00004 0.00039 -2.93020 D11 -0.85070 0.00000 0.00027 0.00009 0.00036 -0.85034 D12 1.14577 0.00001 0.00016 0.00017 0.00030 1.14607 D13 1.15808 -0.00000 0.00035 -0.00001 0.00036 1.15844 D14 -3.04521 0.00000 0.00029 0.00003 0.00033 -3.04488 D15 -1.04874 0.00000 0.00018 0.00011 0.00027 -1.04847 D16 -0.83449 -0.00000 0.00034 -0.00001 0.00035 -0.83413 D17 1.24541 0.00000 0.00029 0.00004 0.00032 1.24573 D18 -3.04131 0.00000 0.00018 0.00011 0.00027 -3.04104 D19 2.28675 -0.00000 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0.00001 0.00083 -0.00016 0.00064 -0.84899 D74 0.21725 0.00000 -0.00009 0.00000 -0.00012 0.21713 D75 -1.88273 0.00000 -0.00007 0.00001 -0.00007 -1.88280 D76 2.33441 0.00000 -0.00011 0.00004 -0.00007 2.33434 D77 -0.29421 0.00000 0.00002 -0.00010 -0.00010 -0.29431 D78 1.79357 -0.00000 0.00004 -0.00011 -0.00007 1.79349 D79 -2.44310 -0.00000 0.00009 -0.00012 -0.00003 -2.44312 D80 2.86015 0.00001 -0.00004 -0.00013 -0.00022 2.85993 D81 -1.33525 0.00000 -0.00002 -0.00015 -0.00019 -1.33545 D82 0.71127 0.00001 0.00003 -0.00016 -0.00015 0.71112 D83 0.18741 -0.00002 -0.00204 -0.00009 -0.00197 0.18544 D84 -2.96922 -0.00003 -0.00197 -0.00005 -0.00182 -2.97104 D85 0.40243 -0.00000 -0.00008 0.00010 0.00002 0.40245 D86 2.52329 -0.00000 -0.00003 0.00006 0.00003 2.52332 D87 -1.65595 -0.00000 -0.00002 0.00004 0.00003 -1.65593 D88 -1.62662 0.00000 -0.00005 0.00006 0.00001 -1.62661 D89 0.49424 0.00000 0.00000 0.00002 0.00003 0.49426 D90 2.59818 0.00000 0.00002 0.00001 0.00002 2.59820 D91 2.50635 -0.00000 -0.00002 0.00003 0.00000 2.50635 D92 -1.65598 -0.00000 0.00003 -0.00001 0.00001 -1.65597 D93 0.44796 0.00000 0.00004 -0.00003 0.00001 0.44797 D94 -0.38077 -0.00000 0.00010 -0.00006 0.00004 -0.38073 D95 1.67428 -0.00000 0.00008 -0.00006 0.00002 1.67430 D96 -2.45272 -0.00000 0.00005 -0.00002 0.00003 -2.45270 D97 -2.51409 0.00000 0.00010 -0.00004 0.00007 -2.51402 D98 -0.45904 0.00000 0.00009 -0.00004 0.00005 -0.45899 D99 1.69715 0.00000 0.00006 0.00000 0.00005 1.69720 D100 1.67699 -0.00000 0.00010 -0.00007 0.00004 1.67703 D101 -2.55114 0.00000 0.00008 -0.00006 0.00002 -2.55112 D102 -0.39495 0.00000 0.00005 -0.00002 0.00002 -0.39493 D103 1.92414 0.00002 0.02901 -0.00013 0.02887 1.95301 D104 -3.05310 -0.00001 -0.00018 -0.00030 -0.00048 -3.05358 D105 0.06269 -0.00001 -0.00028 -0.00019 -0.00049 0.06220 D106 -0.11773 -0.00000 0.00019 0.00001 0.00020 -0.11753 D107 2.99806 -0.00000 0.00009 0.00012 0.00019 2.99825 D108 -2.98972 0.00000 0.00075 0.00023 0.00096 -2.98876 D109 1.20350 0.00000 0.00079 0.00029 0.00107 1.20458 D110 -0.88091 0.00000 0.00075 0.00027 0.00101 -0.87990 D111 0.36742 0.00000 0.00040 -0.00009 0.00031 0.36772 D112 -1.72254 0.00000 0.00044 -0.00002 0.00042 -1.72212 D113 2.47623 0.00000 0.00040 -0.00004 0.00035 2.47659 D114 -0.18529 0.00000 -0.00069 0.00009 -0.00062 -0.18591 D115 1.90695 -0.00001 -0.00094 -0.00000 -0.00096 1.90599 D116 -2.33948 -0.00000 -0.00089 0.00001 -0.00089 -2.34036 D117 2.98269 0.00000 -0.00060 -0.00003 -0.00061 2.98209 D118 -1.20826 -0.00000 -0.00085 -0.00011 -0.00095 -1.20920 D119 0.82850 -0.00000 -0.00079 -0.00010 -0.00088 0.82763 D120 -1.68331 -0.00002 0.00255 0.00013 0.00278 -1.68053 D121 1.42830 -0.00002 0.00244 0.00026 0.00276 1.43106 D122 0.39288 -0.00001 0.00090 -0.00015 0.00076 0.39364 D123 2.51894 -0.00000 0.00090 -0.00007 0.00083 2.51978 D124 -1.65412 -0.00000 0.00094 -0.00002 0.00093 -1.65319 D125 -1.64469 -0.00000 0.00117 -0.00006 0.00111 -1.64358 D126 0.48138 0.00000 0.00117 0.00001 0.00118 0.48256 D127 2.59150 0.00001 0.00121 0.00007 0.00127 2.59277 D128 2.49895 -0.00000 0.00110 -0.00012 0.00099 2.49994 D129 -1.65817 -0.00000 0.00110 -0.00005 0.00106 -1.65711 D130 0.45195 0.00000 0.00114 0.00001 0.00115 0.45310 D131 -0.45466 0.00000 -0.00080 0.00014 -0.00067 -0.45532 D132 1.60696 0.00000 -0.00075 0.00007 -0.00068 1.60628 D133 -2.54581 0.00000 -0.00073 0.00004 -0.00070 -2.54650 D134 -2.59812 -0.00000 -0.00080 0.00005 -0.00074 -2.59887 D135 -0.53651 0.00000 -0.00074 -0.00001 -0.00075 -0.53726 D136 1.59391 -0.00000 -0.00073 -0.00005 -0.00077 1.59313 D137 1.59852 -0.00000 -0.00088 0.00009 -0.00080 1.59773 D138 -2.62305 0.00000 -0.00082 0.00002 -0.00081 -2.62385 D139 -0.49263 -0.00000 -0.00081 -0.00001 -0.00082 -0.49345 D140 -0.60367 0.00001 -0.02832 -0.00003 -0.02830 -0.63197 Item Value Threshold Converged? Maximum Force 0.000190 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.006386 0.001800 NO RMS Displacement 0.001275 0.001200 NO Predicted change in Energy=-3.323525D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.350459 -0.674064 0.718889 2 6 0 -0.019975 0.180451 1.947742 3 6 0 1.482120 0.434774 2.151375 4 6 0 1.821763 1.040721 3.549959 5 6 0 2.979790 0.273447 4.244976 6 6 0 2.484205 -0.885115 5.125674 7 6 0 3.590904 -1.814930 5.632945 8 1 0 3.163429 -2.636721 6.214916 9 1 0 4.151568 -2.253940 4.800042 10 1 0 4.308141 -1.295709 6.279261 11 1 0 1.886960 -0.494087 5.959610 12 1 0 1.784322 -1.462405 4.508449 13 1 0 3.616000 -0.149518 3.467327 14 7 0 3.857400 1.197210 5.009312 15 6 0 5.017696 1.666415 4.593649 16 6 0 5.709880 2.471399 5.655416 17 6 0 4.571787 2.773113 6.649288 18 6 0 3.539193 1.658743 6.386148 19 1 0 3.642412 0.815938 7.076130 20 1 0 2.504968 2.009818 6.423267 21 1 0 4.905453 2.780703 7.688180 22 1 0 4.133117 3.751057 6.431293 23 1 0 6.504799 1.851491 6.090964 24 1 0 6.188667 3.354742 5.226344 25 8 0 5.576679 1.495243 3.445128 26 1 0 2.092137 2.095272 3.426929 27 1 0 0.933614 1.021877 4.192131 28 1 0 1.990025 -0.533445 2.067587 29 7 0 2.062512 1.257095 1.066502 30 6 0 3.390306 1.289317 0.845332 31 6 0 3.707857 2.301322 -0.236883 32 6 0 2.329459 2.666410 -0.813010 33 6 0 1.345005 2.309771 0.319829 34 1 0 1.144516 3.164989 0.979904 35 1 0 0.389203 1.943062 -0.055690 36 1 0 2.246744 3.713844 -1.110028 37 1 0 2.114941 2.050937 -1.691737 38 1 0 4.210609 3.157587 0.232725 39 1 0 4.408764 1.879905 -0.962220 40 8 0 4.223794 0.598699 1.473520 41 1 0 -0.566332 1.132328 1.923783 42 1 0 -0.375068 -0.340878 2.844975 43 1 0 -1.430125 -0.835405 0.643979 44 1 0 -0.018656 -0.212564 -0.217072 45 1 0 0.129320 -1.657162 0.786788 46 1 0 5.029580 1.074376 2.682146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532806 0.000000 3 C 2.576797 1.537022 0.000000 4 C 3.959039 2.588274 1.561591 0.000000 5 C 4.941824 3.779488 2.579188 1.553314 0.000000 6 C 5.244007 4.183969 3.404811 2.574985 1.537367 7 C 6.401864 5.531791 4.650749 3.952648 2.580936 8 H 6.812176 6.023229 5.364070 4.735572 3.519015 9 H 6.278539 5.609246 4.622831 4.224392 2.840571 10 H 7.280572 6.298706 5.293431 4.369218 2.892245 11 H 5.701192 4.492937 3.940727 2.857675 2.173328 12 H 4.420354 3.537186 3.040791 2.680624 2.124086 13 H 4.854055 3.954533 2.574213 2.154712 1.090138 14 N 6.294082 5.043912 3.793556 2.509585 1.485848 15 C 7.022015 5.881075 4.470117 3.419761 2.492989 16 C 8.425612 7.199064 5.856629 4.647283 3.778058 17 C 8.442817 7.064751 5.936758 4.491064 3.816215 18 C 7.258732 5.878135 4.864458 3.372756 2.610860 19 H 7.653603 6.333821 5.391230 3.974817 2.957837 20 H 6.920738 5.454562 4.666481 3.108346 2.825844 21 H 9.387813 7.998361 6.919451 5.446242 4.674416 22 H 8.503864 7.078109 6.028534 4.581524 4.266605 23 H 9.068196 7.907676 6.538712 5.389330 4.280605 24 H 8.905537 7.705361 6.335079 5.218698 4.555694 25 O 6.875262 5.940823 4.423099 3.783777 2.979325 26 H 4.579190 3.211783 2.180920 1.095589 2.185446 27 H 4.072894 2.579653 2.193225 1.096152 2.179398 28 H 2.704926 2.136378 1.096556 2.168810 2.524229 29 N 3.110086 2.504496 1.479870 2.504463 3.451328 30 C 4.226603 3.751654 2.465191 3.136421 3.571848 31 C 5.122143 4.813254 3.760543 4.414367 4.972869 32 C 4.548345 4.395632 3.806016 4.683601 5.633154 33 C 3.455014 3.007869 2.624686 3.503074 4.714438 34 H 4.128124 3.346672 2.990049 3.402405 4.731802 35 H 2.827795 2.699623 2.887999 3.983360 5.290982 36 H 5.417023 5.193538 4.687611 5.389033 6.407008 37 H 4.394877 4.615452 4.216866 5.346201 6.257156 38 H 5.976726 5.449997 4.305762 4.603450 5.092283 39 H 5.656774 5.565048 4.510889 5.268450 5.633610 40 O 4.807617 4.290617 2.828981 3.205734 3.055209 41 H 2.182068 1.097793 2.175899 2.890648 4.324419 42 H 2.152176 1.096769 2.128818 2.689217 3.686797 43 H 1.094222 2.172622 3.516642 4.747563 5.800353 44 H 1.095034 2.200201 2.877658 4.375887 5.397848 45 H 1.096028 2.178744 2.840486 4.216403 4.879703 46 H 5.988008 5.180391 3.643526 3.323299 2.699178 6 7 8 9 10 6 C 0.000000 7 C 1.531882 0.000000 8 H 2.171617 1.093968 0.000000 9 H 2.181701 1.095811 1.767713 0.000000 10 H 2.196838 1.096240 1.764319 1.769409 0.000000 11 H 1.097748 2.180541 2.507076 3.093562 2.570387 12 H 1.097299 2.156966 2.488571 2.513047 3.087592 13 H 2.138266 2.732056 3.733664 2.547853 3.114448 14 N 2.497054 3.087543 4.078493 3.469980 2.833828 15 C 3.634822 3.903285 4.958205 4.020194 3.481226 16 C 4.685274 4.781546 5.735011 5.048646 4.067574 17 C 4.479066 4.800544 5.607001 5.372854 4.094111 18 C 3.028697 3.554770 4.315267 4.266124 3.054749 19 H 2.835366 3.001150 3.590539 3.855381 2.353136 20 H 3.172509 4.053709 4.697585 4.850338 3.768114 21 H 5.085971 5.203063 5.878234 5.852975 4.354190 22 H 5.090937 5.649032 6.464582 6.222644 5.052088 23 H 4.958425 4.705656 5.596800 4.904971 3.842607 24 H 5.631124 5.799931 6.784318 5.982375 5.125593 25 O 4.248969 4.437014 5.528891 4.233569 4.175034 26 H 3.452847 4.733126 5.595739 5.004231 4.954313 27 H 2.629154 4.145432 4.738045 4.632036 4.595079 28 H 3.117656 4.113003 4.795934 3.885702 4.867535 29 N 4.609096 5.711893 6.548281 5.534514 6.223545 30 C 4.885745 5.709451 6.655651 5.364133 6.087066 31 C 6.356707 7.170223 8.142874 6.805726 7.467202 32 C 6.921361 7.951351 8.843667 7.683507 8.361452 33 C 5.882280 7.091292 7.907370 6.984022 7.569313 34 H 5.948573 7.241215 8.071010 7.280152 7.615086 35 H 6.263717 7.532195 8.245680 7.439647 8.122766 36 H 7.751825 8.822799 9.737802 8.612301 9.162236 37 H 7.431948 8.412750 9.251413 8.051274 8.918911 38 H 6.577603 7.366976 8.393879 7.081561 7.510124 39 H 6.957853 7.603742 8.571001 7.096371 7.907825 40 O 4.308840 4.850460 5.837221 4.382752 5.166337 41 H 4.860860 6.302922 6.821339 6.480606 6.973238 42 H 3.697732 5.067005 5.398922 5.288906 5.885446 43 H 5.950634 7.145627 7.441829 7.102141 8.055805 44 H 5.938145 7.058271 7.574475 6.835891 7.880147 45 H 4.996747 5.957575 6.295231 5.713216 6.910894 46 H 4.036009 4.373224 5.453002 4.041544 4.367724 11 12 13 14 15 11 H 0.000000 12 H 1.747581 0.000000 13 H 3.052832 2.482469 0.000000 14 N 2.765173 3.409115 2.061472 0.000000 15 C 4.041673 4.500164 2.555575 1.318794 0.000000 16 C 4.847820 5.674535 4.005156 2.339379 1.501488 17 C 4.284688 5.503886 4.424949 2.383976 2.376818 18 C 2.747086 4.043128 3.434417 1.486588 2.323592 19 H 2.458535 3.903374 3.735809 2.112659 2.962673 20 H 2.620392 4.030160 3.825534 2.118649 3.127176 21 H 4.777395 6.152732 5.297592 3.283626 3.290950 22 H 4.825863 6.032773 4.926154 2.936015 2.916358 23 H 5.181064 5.980732 4.385507 2.933731 2.118415 24 H 5.818577 6.566470 4.689626 3.183843 2.149866 25 O 4.888157 4.925475 2.559295 2.343377 1.288745 26 H 3.627857 3.731152 2.713461 2.535074 3.178686 27 H 2.516148 2.644885 3.015411 3.040896 4.154079 28 H 3.893586 2.619749 2.179556 3.890501 4.515215 29 N 5.199996 4.395460 3.186824 4.332547 4.619678 30 C 5.621069 4.854852 2.999340 4.191109 4.103716 31 C 7.037507 6.354826 4.442547 5.363207 5.045080 32 C 7.486850 6.757382 5.282605 6.196175 6.120341 33 C 6.321587 5.653923 4.594808 5.435179 5.671694 34 H 6.223949 5.854294 4.825087 5.240995 5.505126 35 H 6.660841 5.863013 5.215626 6.183763 6.566265 36 H 8.235041 7.653409 6.144314 6.809844 6.663488 37 H 8.066736 7.134087 5.806128 6.976323 6.933969 38 H 7.178529 6.746333 4.664027 5.175290 4.678958 39 H 7.739965 6.927261 4.936387 6.035667 5.593216 40 O 5.174937 4.405674 2.214612 3.604758 3.391976 41 H 4.995175 4.351863 4.638703 5.393895 6.212472 42 H 3.852427 2.947530 4.043831 4.996384 6.014066 43 H 6.274989 5.065563 5.822810 7.151614 7.964509 44 H 6.470087 5.209931 5.175857 6.657804 7.213767 45 H 5.585708 4.077711 4.649217 6.314723 7.030973 46 H 4.803946 4.505811 2.027962 2.608600 2.001124 16 17 18 19 20 16 C 0.000000 17 C 1.540801 0.000000 18 C 2.430280 1.541855 0.000000 19 H 3.005563 2.208273 1.094098 0.000000 20 H 3.327779 2.214825 1.092819 1.773516 0.000000 21 H 2.207918 1.091186 2.195621 2.414577 2.820744 22 H 2.173866 1.093768 2.175445 3.044919 2.383872 23 H 1.098128 2.213063 2.986487 3.199404 4.016733 24 H 1.092535 2.231000 3.352800 4.043594 4.100132 25 O 2.419916 3.592965 3.581575 4.169775 4.309236 26 H 4.265640 4.122102 3.322875 4.166139 3.025851 27 H 5.201445 4.726601 3.465306 3.962001 2.902266 28 H 5.978204 6.212149 5.084837 5.443962 5.070039 29 N 5.986314 6.305733 5.535390 6.229473 5.427457 30 C 5.469429 6.106018 5.555113 6.253839 5.693532 31 C 6.225449 6.956171 6.656267 7.462628 6.774181 32 C 7.301082 7.792644 7.369309 8.208936 7.268123 33 C 6.895415 7.119611 6.483712 7.290900 6.219923 34 H 6.571456 6.636390 6.101699 6.994391 5.728478 35 H 7.823393 7.946051 7.176388 7.919384 6.815996 36 H 7.701182 8.154617 7.879499 8.795393 7.727931 37 H 8.190301 8.725270 8.211853 8.985204 8.124476 38 H 5.667825 6.438210 6.368826 7.255231 6.522990 39 H 6.770219 7.665471 7.402944 8.144593 7.628023 40 O 4.817023 5.624744 5.072108 5.636882 5.426381 41 H 7.423546 7.170973 6.086473 6.660354 5.517992 42 H 7.268705 6.974318 5.644451 5.948197 5.159898 43 H 9.328941 9.225405 7.992959 8.356443 7.548538 44 H 8.631679 8.782558 7.730626 8.225086 7.443236 45 H 8.478868 8.586720 7.346788 7.616684 7.131644 46 H 3.354819 4.339757 4.035141 4.614989 4.609197 21 22 23 24 25 21 H 0.000000 22 H 1.765745 0.000000 23 H 2.443858 3.057622 0.000000 24 H 2.834924 2.415420 1.762746 0.000000 25 O 4.484021 4.011203 2.826441 2.646695 0.000000 26 H 5.151972 3.991669 5.160242 4.648194 3.535873 27 H 5.575961 4.764356 5.944067 5.841869 4.726536 28 H 7.146633 6.480102 6.500666 6.536385 4.344799 29 N 7.365482 6.268033 6.732937 6.223308 4.250170 30 C 7.165506 6.149382 6.126399 5.593753 3.403171 31 C 8.029363 6.837189 6.933029 6.091877 4.207074 32 C 8.883638 7.543842 8.109403 7.200075 5.481588 33 C 8.197022 6.870289 7.754966 6.973300 5.323346 34 H 7.700214 6.244426 7.522025 6.596342 5.339424 35 H 9.003648 7.704978 8.671232 7.970352 6.274247 36 H 9.238395 7.773757 8.570512 7.471099 6.063011 37 H 9.813377 8.540905 8.937622 8.133572 6.219310 38 H 7.497244 6.227396 6.425587 5.374739 3.866403 39 H 8.711346 7.631594 7.358096 6.606173 4.575664 40 O 6.621767 5.875806 5.300308 5.053730 2.553689 41 H 8.117010 7.018562 8.239145 7.840667 6.338990 42 H 7.815677 7.066069 7.916786 7.900072 6.257381 43 H 10.140837 9.245448 9.992602 9.828601 7.897700 44 H 9.782612 8.783408 9.306294 8.993737 6.901890 45 H 9.493962 8.782919 9.005091 9.030201 6.832141 46 H 5.290305 4.693013 3.794762 3.607837 1.028877 26 27 28 29 30 26 H 0.000000 27 H 1.754960 0.000000 28 H 2.961146 2.837026 0.000000 29 N 2.505002 3.331560 2.052671 0.000000 30 C 2.999909 4.160279 2.603297 1.346474 0.000000 31 C 4.009555 5.380481 4.037009 2.344437 1.515316 32 C 4.284811 5.450165 4.318811 2.364317 2.402474 33 C 3.202856 4.101541 3.399204 1.476640 2.345365 34 H 2.833764 3.867275 3.946689 2.119027 2.929135 35 H 3.879664 4.380519 3.633735 2.128340 3.200913 36 H 4.819508 6.089654 5.310613 3.287376 3.318056 37 H 5.118909 6.088875 4.563678 2.870682 2.939956 38 H 3.977358 5.565685 4.682033 2.986867 2.130404 39 H 4.967673 6.275366 4.566650 3.163622 2.157150 40 O 3.255687 4.288963 2.573789 2.295711 1.251509 41 H 3.202214 2.721662 3.054577 2.767909 4.103985 42 H 3.515764 2.320469 2.497014 3.414423 4.564444 43 H 5.360971 4.650392 3.716890 4.093360 5.271769 44 H 4.802114 4.676722 3.058992 2.852844 3.873676 45 H 4.990366 4.406870 2.522977 3.508328 4.395361 46 H 3.197733 4.365747 3.493088 3.383369 2.471296 31 32 33 34 35 31 C 0.000000 32 C 1.537918 0.000000 33 C 2.427564 1.542616 0.000000 34 H 2.966009 2.206175 1.098768 0.000000 35 H 3.342850 2.204849 1.090435 1.770891 0.000000 36 H 2.211888 1.091869 2.197509 2.425688 2.774483 37 H 2.171791 1.094070 2.169377 3.052950 2.380433 38 H 1.098400 2.207610 2.989660 3.155829 4.020125 39 H 1.093150 2.228086 3.348889 4.009814 4.121003 40 O 2.467914 3.618308 3.542061 4.038744 4.341646 41 H 4.929880 4.269549 2.759031 2.819507 2.342787 42 H 5.757547 5.453357 4.044868 4.251909 3.770192 43 H 6.083900 5.340412 4.206965 4.769148 3.394020 44 H 4.495210 3.762616 2.917192 3.767437 2.199799 45 H 5.433547 5.108154 4.175225 4.931638 3.706605 46 H 3.431193 4.694820 4.547838 4.728849 5.457422 36 37 38 39 40 36 H 0.000000 37 H 1.766640 0.000000 38 H 2.443189 3.052877 0.000000 39 H 2.838928 2.413105 1.760577 0.000000 40 O 4.504173 4.071254 2.843881 2.758357 0.000000 41 H 4.876642 4.594024 5.457153 5.799954 4.840744 42 H 6.241532 5.701112 6.331789 6.504742 4.890115 43 H 6.106683 5.133618 6.923222 6.636672 5.891655 44 H 4.620183 3.442428 5.426501 4.953354 4.638386 45 H 6.076932 4.882190 6.336065 5.820955 4.724958 46 H 5.393658 5.345994 3.318154 3.783608 1.528508 41 42 43 44 45 41 H 0.000000 42 H 1.748002 0.000000 43 H 2.501201 2.490399 0.000000 44 H 2.586879 3.085389 1.766801 0.000000 45 H 3.091592 2.494624 1.768487 1.765359 0.000000 46 H 5.647363 5.589246 7.037697 5.962077 5.921675 46 46 H 0.000000 Stoichiometry C15H27N2O2(1+) Framework group C1[X(C15H27N2O2)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.642302 2.489891 0.035596 2 6 0 -2.402613 2.135791 -0.793426 3 6 0 -1.507134 1.060369 -0.157801 4 6 0 -0.114411 0.927519 -0.851517 5 6 0 1.046825 0.936562 0.180100 6 6 0 1.582318 2.349481 0.463656 7 6 0 2.553684 2.434670 1.645119 8 1 0 2.859763 3.471128 1.814938 9 1 0 2.087717 2.070307 2.567569 10 1 0 3.464848 1.848218 1.478995 11 1 0 2.031654 2.770249 -0.445247 12 1 0 0.704872 2.973989 0.673762 13 1 0 0.665472 0.531864 1.117752 14 7 0 2.139064 0.015695 -0.228266 15 6 0 2.327680 -1.201282 0.243547 16 6 0 3.592760 -1.816415 -0.281477 17 6 0 3.924731 -0.927340 -1.495317 18 6 0 3.198816 0.399918 -1.197411 19 1 0 3.852735 1.143727 -0.732450 20 1 0 2.739303 0.849453 -2.081165 21 1 0 4.997081 -0.781452 -1.634857 22 1 0 3.526164 -1.376749 -2.409375 23 1 0 4.353158 -1.762254 0.508933 24 1 0 3.445687 -2.873460 -0.515270 25 8 0 1.584035 -1.856378 1.067382 26 1 0 -0.091392 -0.000736 -1.433005 27 1 0 0.026795 1.745032 -1.567954 28 1 0 -1.340849 1.351354 0.886284 29 7 0 -2.182440 -0.253963 -0.077117 30 6 0 -1.743972 -1.217204 0.755291 31 6 0 -2.541797 -2.487223 0.539160 32 6 0 -3.704426 -2.040526 -0.363029 33 6 0 -3.178508 -0.759557 -1.042876 34 1 0 -2.691902 -0.970352 -2.005202 35 1 0 -3.964976 -0.024625 -1.217205 36 1 0 -4.002662 -2.796057 -1.092692 37 1 0 -4.580521 -1.798516 0.245968 38 1 0 -1.887463 -3.223382 0.052951 39 1 0 -2.846321 -2.916496 1.497266 40 8 0 -0.795994 -1.072363 1.559427 41 1 0 -2.681983 1.842633 -1.813799 42 1 0 -1.784225 3.034858 -0.903775 43 1 0 -4.223085 3.273756 -0.459953 44 1 0 -4.305969 1.632470 0.188810 45 1 0 -3.356106 2.862884 1.025671 46 1 0 0.651612 -1.487972 1.298582 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5327860 0.2565635 0.2055623 Standard basis: 6-31G(d) (6D, 7F) There are 339 symmetry adapted cartesian basis functions of A symmetry. There are 339 symmetry adapted basis functions of A symmetry. 339 basis functions, 640 primitive gaussians, 339 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1612.2053782071 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 339 RedAO= T EigKep= 2.36D-03 NBF= 339 NBsUse= 339 1.00D-06 EigRej= -1.00D+00 NBFU= 339 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134864/Gau-1891055.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000044 0.000068 0.000092 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -847.647570824 A.U. after 7 cycles NFock= 7 Conv=0.90D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002767 0.000000546 -0.000000235 2 6 -0.000001244 0.000001980 -0.000001499 3 6 -0.000028647 -0.000000787 0.000008607 4 6 0.000038146 -0.000004662 -0.000013422 5 6 0.000009994 -0.000001298 0.000041079 6 6 -0.000004603 -0.000009998 -0.000003563 7 6 -0.000001504 -0.000001480 -0.000002612 8 1 0.000001131 -0.000001044 0.000000762 9 1 0.000000003 0.000000933 0.000000937 10 1 -0.000000342 -0.000000161 -0.000000772 11 1 -0.000001254 -0.000002224 -0.000001790 12 1 -0.000000712 -0.000001347 -0.000000132 13 1 -0.000004164 -0.000010401 0.000012174 14 7 -0.000036453 0.000029139 0.000008359 15 6 0.000037749 -0.000010504 -0.000042669 16 6 -0.000012478 0.000005938 0.000016646 17 6 0.000006035 0.000000702 -0.000002032 18 6 0.000002046 -0.000011455 -0.000009391 19 1 -0.000003612 0.000002097 0.000003029 20 1 -0.000000262 0.000003886 0.000002026 21 1 -0.000001795 -0.000000573 0.000001555 22 1 -0.000000860 0.000000442 0.000001316 23 1 -0.000003723 0.000000492 0.000002424 24 1 -0.000000713 0.000000419 -0.000002675 25 8 -0.000034474 0.000022700 0.000084672 26 1 0.000002539 -0.000002965 -0.000011400 27 1 0.000000304 -0.000006980 0.000004766 28 1 -0.000004087 -0.000002032 -0.000000910 29 7 0.000017643 0.000035170 0.000011251 30 6 -0.000049056 -0.000002066 -0.000043942 31 6 0.000003564 -0.000003709 0.000009464 32 6 0.000006334 -0.000000124 -0.000007245 33 6 -0.000004215 -0.000015989 0.000004531 34 1 -0.000000714 -0.000001277 0.000000691 35 1 0.000000723 -0.000000576 -0.000003037 36 1 0.000001369 -0.000000301 0.000003341 37 1 -0.000001088 0.000001982 -0.000002222 38 1 0.000001675 0.000000272 -0.000002301 39 1 -0.000000916 -0.000002914 -0.000000136 40 8 0.000022738 0.000037498 0.000023899 41 1 0.000001571 -0.000002020 -0.000000307 42 1 -0.000000097 -0.000001565 0.000000437 43 1 0.000000301 -0.000000896 -0.000001178 44 1 0.000000434 -0.000001665 -0.000001068 45 1 0.000001082 -0.000000631 0.000000486 46 1 0.000038863 -0.000042551 -0.000087915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087915 RMS 0.000017122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053172 RMS 0.000007557 Search for a local minimum. Step number 31 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 28 29 30 31 DE= -2.67D-07 DEPred=-3.32D-07 R= 8.02D-01 Trust test= 8.02D-01 RLast= 4.14D-02 DXMaxT set to 2.23D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 ITU= 1 1 1 1 -1 1 1 0 0 1 0 Eigenvalues --- 0.00027 0.00193 0.00237 0.00284 0.00305 Eigenvalues --- 0.00406 0.00439 0.00520 0.00884 0.00985 Eigenvalues --- 0.01021 0.01050 0.01218 0.01543 0.01608 Eigenvalues --- 0.01978 0.02879 0.03120 0.03187 0.03473 Eigenvalues --- 0.03502 0.03546 0.03618 0.03642 0.03795 Eigenvalues --- 0.04353 0.04725 0.04743 0.04779 0.04831 Eigenvalues --- 0.04950 0.05056 0.05170 0.05211 0.05307 Eigenvalues --- 0.05309 0.05500 0.05532 0.05585 0.05630 Eigenvalues --- 0.05766 0.05863 0.05976 0.06098 0.06624 Eigenvalues --- 0.06884 0.06909 0.07187 0.07448 0.07942 Eigenvalues --- 0.08159 0.08255 0.08364 0.08421 0.08530 Eigenvalues --- 0.08577 0.08624 0.08690 0.09216 0.09460 Eigenvalues --- 0.10638 0.11045 0.11541 0.12339 0.12489 Eigenvalues --- 0.12763 0.15863 0.15976 0.15989 0.16025 Eigenvalues --- 0.16050 0.16057 0.16292 0.17676 0.18045 Eigenvalues --- 0.19271 0.20162 0.21750 0.22102 0.22178 Eigenvalues --- 0.22680 0.22912 0.23632 0.24700 0.24987 Eigenvalues --- 0.27064 0.27434 0.27718 0.27818 0.27974 Eigenvalues --- 0.28129 0.28268 0.28470 0.28912 0.29100 Eigenvalues --- 0.29870 0.29976 0.31869 0.31898 0.31923 Eigenvalues --- 0.31946 0.31977 0.31981 0.31999 0.32002 Eigenvalues --- 0.32022 0.32035 0.32049 0.32066 0.32085 Eigenvalues --- 0.32099 0.32108 0.32137 0.32162 0.32180 Eigenvalues --- 0.32222 0.32252 0.32273 0.32313 0.32375 Eigenvalues --- 0.32541 0.32677 0.35098 0.35523 0.36031 Eigenvalues --- 0.37026 0.37722 0.40475 0.45781 0.48456 Eigenvalues --- 0.75402 0.89013 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-1.71007081D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57824 0.50863 0.11958 -0.24833 0.04403 RFO-DIIS coefs: -0.01408 0.01193 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00026443 RMS(Int)= 0.00000400 Iteration 2 RMS(Cart)= 0.00000200 RMS(Int)= 0.00000391 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89658 -0.00000 0.00001 -0.00001 0.00000 2.89659 R2 2.06778 0.00000 -0.00000 0.00000 0.00000 2.06778 R3 2.06931 -0.00000 -0.00000 0.00000 -0.00000 2.06931 R4 2.07119 0.00000 -0.00000 0.00000 -0.00000 2.07119 R5 2.90455 -0.00000 0.00001 -0.00001 0.00000 2.90455 R6 2.07453 -0.00000 -0.00000 -0.00000 -0.00000 2.07452 R7 2.07259 0.00000 -0.00001 0.00000 -0.00000 2.07259 R8 2.95098 0.00000 -0.00003 -0.00001 -0.00004 2.95094 R9 2.07219 -0.00000 -0.00001 0.00001 -0.00000 2.07219 R10 2.79655 0.00003 0.00002 0.00002 0.00004 2.79659 R11 2.93534 -0.00000 0.00002 -0.00002 -0.00001 2.93533 R12 2.07036 -0.00000 0.00000 -0.00001 -0.00000 2.07036 R13 2.07143 0.00000 -0.00002 0.00002 0.00000 2.07143 R14 2.90520 0.00001 0.00003 -0.00001 0.00002 2.90522 R15 2.06006 -0.00001 -0.00003 0.00001 -0.00001 2.06005 R16 2.80785 -0.00001 -0.00001 -0.00003 -0.00005 2.80779 R17 2.89484 -0.00000 0.00001 -0.00001 -0.00000 2.89483 R18 2.07444 -0.00000 -0.00001 0.00000 -0.00000 2.07444 R19 2.07360 0.00000 -0.00001 0.00001 0.00000 2.07360 R20 2.06730 0.00000 -0.00000 0.00000 0.00000 2.06730 R21 2.07078 -0.00000 0.00000 -0.00000 -0.00000 2.07078 R22 2.07159 -0.00000 -0.00000 0.00000 -0.00000 2.07159 R23 2.49216 0.00003 0.00001 0.00000 0.00001 2.49217 R24 2.80924 -0.00001 0.00001 -0.00003 -0.00002 2.80923 R25 2.83740 0.00001 -0.00001 0.00004 0.00004 2.83744 R26 2.43538 -0.00001 0.00002 -0.00003 -0.00001 2.43537 R27 2.91169 -0.00000 0.00001 -0.00003 -0.00003 2.91167 R28 2.07516 -0.00000 -0.00000 -0.00000 -0.00000 2.07516 R29 2.06459 0.00000 -0.00001 0.00001 0.00000 2.06459 R30 2.91368 -0.00000 -0.00001 0.00001 -0.00000 2.91368 R31 2.06204 0.00000 -0.00000 0.00000 0.00000 2.06204 R32 2.06692 -0.00000 -0.00001 0.00000 -0.00000 2.06692 R33 2.06755 -0.00000 -0.00001 0.00001 0.00000 2.06755 R34 2.06513 0.00000 -0.00000 0.00001 0.00000 2.06513 R35 1.94430 0.00005 -0.00005 0.00014 0.00009 1.94439 R36 2.54447 -0.00000 0.00004 -0.00006 -0.00002 2.54445 R37 2.79044 -0.00001 -0.00003 0.00001 -0.00002 2.79043 R38 2.86353 -0.00001 0.00003 -0.00005 -0.00001 2.86352 R39 2.36501 0.00003 0.00000 0.00003 0.00004 2.36505 R40 2.90624 -0.00000 -0.00000 0.00000 0.00000 2.90624 R41 2.07567 -0.00000 -0.00001 0.00000 -0.00000 2.07567 R42 2.06575 0.00000 -0.00000 0.00000 -0.00000 2.06575 R43 2.91512 0.00001 0.00003 -0.00000 0.00003 2.91515 R44 2.06333 -0.00000 -0.00001 0.00000 -0.00000 2.06333 R45 2.06749 0.00000 -0.00001 0.00001 -0.00000 2.06749 R46 2.07637 -0.00000 -0.00001 0.00000 -0.00000 2.07637 R47 2.06062 0.00000 -0.00000 0.00000 0.00000 2.06062 R48 2.88846 -0.00001 0.00060 -0.00046 0.00015 2.88861 A1 1.92818 0.00000 0.00000 -0.00000 0.00000 1.92818 A2 1.96596 0.00000 -0.00000 0.00002 0.00001 1.96597 A3 1.93478 -0.00000 -0.00000 -0.00001 -0.00001 1.93477 A4 1.87822 -0.00000 0.00000 -0.00000 0.00000 1.87822 A5 1.87959 0.00000 0.00000 -0.00000 0.00000 1.87959 A6 1.87374 -0.00000 -0.00000 0.00000 -0.00000 1.87374 A7 1.99234 -0.00000 0.00001 -0.00001 -0.00001 1.99233 A8 1.93755 0.00000 -0.00001 0.00003 0.00001 1.93756 A9 1.89764 -0.00000 -0.00002 0.00001 -0.00001 1.89762 A10 1.92389 -0.00000 -0.00001 0.00001 0.00000 1.92389 A11 1.86155 0.00000 0.00003 -0.00003 0.00000 1.86155 A12 1.84302 -0.00000 0.00000 0.00000 0.00000 1.84302 A13 1.97732 0.00001 -0.00003 0.00006 0.00003 1.97735 A14 1.87175 -0.00000 0.00001 -0.00001 -0.00001 1.87175 A15 1.95854 -0.00001 0.00001 0.00000 0.00001 1.95855 A16 1.88632 -0.00000 0.00000 0.00001 0.00002 1.88633 A17 1.93440 0.00000 0.00001 -0.00010 -0.00009 1.93431 A18 1.82654 0.00001 -0.00000 0.00004 0.00003 1.82657 A19 1.95111 0.00003 -0.00004 0.00016 0.00013 1.95124 A20 1.90350 -0.00002 0.00003 -0.00011 -0.00008 1.90342 A21 1.91962 -0.00001 -0.00002 0.00000 -0.00002 1.91960 A22 1.91954 -0.00000 0.00001 -0.00001 0.00000 1.91954 A23 1.91074 -0.00002 0.00002 -0.00008 -0.00006 1.91068 A24 1.85698 0.00001 -0.00001 0.00003 0.00003 1.85700 A25 1.96952 0.00000 -0.00000 0.00001 0.00000 1.96953 A26 1.88342 0.00000 -0.00003 0.00006 0.00004 1.88346 A27 1.94272 -0.00001 0.00002 -0.00013 -0.00012 1.94260 A28 1.88009 -0.00001 0.00003 -0.00005 -0.00003 1.88007 A29 1.94361 0.00002 0.00002 0.00008 0.00010 1.94371 A30 1.83741 0.00000 -0.00004 0.00005 0.00000 1.83742 A31 1.99789 -0.00000 0.00002 -0.00002 0.00000 1.99789 A32 1.91998 0.00000 -0.00000 0.00002 0.00002 1.92000 A33 1.85443 0.00000 0.00003 -0.00005 -0.00002 1.85441 A34 1.93660 0.00000 -0.00001 0.00002 0.00001 1.93661 A35 1.90469 -0.00000 -0.00002 0.00003 0.00000 1.90469 A36 1.84180 -0.00000 -0.00001 0.00001 -0.00000 1.84180 A37 1.92818 0.00000 -0.00000 0.00001 0.00000 1.92818 A38 1.94025 -0.00000 -0.00000 0.00000 -0.00000 1.94025 A39 1.96105 -0.00000 0.00000 -0.00001 -0.00001 1.96104 A40 1.87898 -0.00000 0.00000 0.00000 0.00000 1.87898 A41 1.87320 -0.00000 -0.00000 -0.00000 -0.00000 1.87320 A42 1.87876 -0.00000 0.00000 -0.00000 0.00000 1.87877 A43 2.18795 -0.00001 0.00007 -0.00004 0.00003 2.18799 A44 2.14483 0.00000 -0.00006 0.00000 -0.00006 2.14477 A45 1.94957 0.00001 -0.00001 0.00003 0.00002 1.94959 A46 1.95353 -0.00002 -0.00002 -0.00003 -0.00005 1.95348 A47 2.23350 0.00001 0.00014 -0.00002 0.00013 2.23363 A48 2.09608 0.00001 -0.00013 0.00006 -0.00008 2.09600 A49 1.79323 0.00001 0.00003 -0.00000 0.00003 1.79326 A50 1.88760 -0.00000 -0.00001 -0.00000 -0.00001 1.88759 A51 1.93668 -0.00000 0.00000 -0.00002 -0.00002 1.93666 A52 1.97077 -0.00000 0.00001 -0.00003 -0.00003 1.97074 A53 2.00281 -0.00000 -0.00002 0.00004 0.00002 2.00283 A54 1.87021 0.00000 -0.00001 0.00001 0.00001 1.87022 A55 1.81632 0.00000 -0.00002 0.00000 -0.00002 1.81630 A56 1.97102 0.00000 -0.00000 0.00001 0.00000 1.97102 A57 1.92065 -0.00000 0.00002 -0.00001 0.00001 1.92066 A58 1.95228 -0.00000 0.00001 -0.00001 -0.00000 1.95228 A59 1.92155 0.00000 -0.00000 0.00001 0.00001 1.92155 A60 1.88197 0.00000 0.00000 -0.00000 0.00000 1.88197 A61 1.81223 0.00000 0.00003 -0.00002 0.00001 1.81225 A62 1.90152 0.00000 0.00000 0.00002 0.00002 1.90154 A63 1.91110 0.00000 0.00003 -0.00003 0.00000 1.91110 A64 1.96702 -0.00000 -0.00001 0.00001 0.00000 1.96702 A65 1.97775 0.00000 -0.00004 0.00002 -0.00002 1.97774 A66 1.89160 -0.00000 -0.00001 -0.00000 -0.00001 1.89159 A67 2.07667 0.00001 0.00028 0.00007 0.00039 2.07706 A68 2.11819 0.00001 -0.00003 0.00004 0.00002 2.11821 A69 2.18493 -0.00001 -0.00003 0.00001 -0.00002 2.18491 A70 1.95956 -0.00001 0.00005 -0.00003 0.00002 1.95958 A71 1.91766 0.00001 -0.00002 0.00005 0.00002 1.91768 A72 2.16650 -0.00000 0.00002 -0.00004 -0.00002 2.16648 A73 2.19871 -0.00001 0.00000 -0.00000 -0.00001 2.19870 A74 1.81137 -0.00000 -0.00000 0.00001 0.00001 1.81138 A75 1.88726 0.00000 0.00003 -0.00001 0.00002 1.88728 A76 1.92921 0.00000 -0.00000 -0.00001 -0.00002 1.92919 A77 1.96637 -0.00000 0.00002 -0.00002 0.00000 1.96637 A78 2.00162 0.00000 -0.00003 0.00001 -0.00001 2.00161 A79 1.86579 -0.00000 -0.00001 0.00002 0.00000 1.86579 A80 1.81522 -0.00000 0.00003 -0.00001 0.00003 1.81524 A81 1.97962 -0.00000 -0.00005 0.00002 -0.00002 1.97960 A82 1.92098 0.00000 0.00002 -0.00000 0.00002 1.92100 A83 1.95326 0.00000 -0.00004 0.00003 -0.00002 1.95324 A84 1.91201 -0.00000 0.00006 -0.00005 0.00001 1.91202 A85 1.88212 -0.00000 -0.00001 0.00001 -0.00001 1.88212 A86 1.79882 0.00000 -0.00000 0.00003 0.00003 1.79885 A87 1.91746 -0.00000 0.00005 -0.00004 0.00000 1.91746 A88 1.93939 0.00000 -0.00002 0.00003 0.00000 1.93940 A89 1.95807 0.00000 0.00004 -0.00003 0.00001 1.95808 A90 1.96517 -0.00000 -0.00005 0.00001 -0.00003 1.96514 A91 1.88462 0.00000 -0.00002 0.00001 -0.00001 1.88461 A92 2.18494 0.00001 0.00000 0.00029 0.00032 2.18526 A93 3.03194 -0.00001 0.00088 -0.00020 0.00069 3.03263 D1 3.12002 -0.00000 0.00009 -0.00001 0.00008 3.12010 D2 -0.97583 -0.00000 0.00008 0.00001 0.00009 -0.97574 D3 1.04428 0.00000 0.00006 0.00004 0.00009 1.04438 D4 -1.06214 0.00000 0.00009 -0.00000 0.00009 -1.06205 D5 1.12521 0.00000 0.00008 0.00002 0.00010 1.12531 D6 -3.13787 0.00000 0.00006 0.00004 0.00010 -3.13777 D7 1.03782 0.00000 0.00009 0.00000 0.00009 1.03790 D8 -3.05802 0.00000 0.00007 0.00002 0.00010 -3.05793 D9 -1.03792 0.00000 0.00005 0.00005 0.00010 -1.03782 D10 -2.93020 0.00000 0.00013 0.00002 0.00014 -2.93006 D11 -0.85034 -0.00000 0.00012 0.00006 0.00018 -0.85016 D12 1.14607 0.00000 0.00012 0.00010 0.00022 1.14629 D13 1.15844 0.00000 0.00015 -0.00001 0.00013 1.15857 D14 -3.04488 -0.00000 0.00014 0.00003 0.00016 -3.04471 D15 -1.04847 0.00000 0.00014 0.00007 0.00021 -1.04826 D16 -0.83413 0.00000 0.00013 -0.00001 0.00012 -0.83401 D17 1.24573 -0.00000 0.00012 0.00004 0.00016 1.24589 D18 -3.04104 0.00000 0.00013 0.00007 0.00020 -3.04084 D19 2.28608 -0.00001 0.00019 -0.00019 -0.00001 2.28607 D20 -1.87064 0.00000 0.00020 -0.00018 0.00002 -1.87062 D21 0.15963 -0.00000 0.00019 -0.00020 -0.00001 0.15963 D22 0.21460 -0.00001 0.00019 -0.00022 -0.00003 0.21457 D23 2.34107 0.00000 0.00020 -0.00021 -0.00000 2.34106 D24 -1.91184 -0.00000 0.00020 -0.00023 -0.00003 -1.91187 D25 -1.77747 -0.00001 0.00019 -0.00022 -0.00004 -1.77751 D26 0.34899 -0.00000 0.00020 -0.00021 -0.00001 0.34898 D27 2.37927 -0.00000 0.00020 -0.00023 -0.00003 2.37923 D28 -2.81665 -0.00001 -0.00014 -0.00008 -0.00022 -2.81687 D29 0.55814 -0.00001 -0.00008 -0.00022 -0.00030 0.55784 D30 1.23662 -0.00001 -0.00012 -0.00008 -0.00020 1.23642 D31 -1.67177 -0.00001 -0.00006 -0.00023 -0.00029 -1.67206 D32 -0.79275 -0.00001 -0.00013 -0.00007 -0.00020 -0.79295 D33 2.58204 -0.00001 -0.00007 -0.00022 -0.00029 2.58176 D34 -1.57828 0.00001 0.00006 0.00002 0.00008 -1.57821 D35 0.49693 -0.00000 0.00007 0.00000 0.00007 0.49700 D36 2.50480 -0.00001 0.00002 0.00002 0.00003 2.50484 D37 2.58769 0.00001 0.00004 0.00006 0.00009 2.58779 D38 -1.62028 -0.00000 0.00005 0.00004 0.00009 -1.62019 D39 0.38760 -0.00001 -0.00000 0.00006 0.00005 0.38765 D40 0.55327 0.00001 0.00002 0.00007 0.00010 0.55336 D41 2.62848 -0.00000 0.00004 0.00005 0.00009 2.62857 D42 -1.64683 -0.00001 -0.00002 0.00007 0.00005 -1.64678 D43 2.96522 -0.00000 0.00013 -0.00005 0.00008 2.96530 D44 -1.12358 0.00000 0.00013 -0.00003 0.00011 -1.12347 D45 0.86188 0.00000 0.00013 -0.00003 0.00010 0.86198 D46 0.88807 0.00000 0.00015 -0.00010 0.00005 0.88812 D47 3.08246 0.00000 0.00014 -0.00007 0.00007 3.08253 D48 -1.21526 0.00000 0.00015 -0.00008 0.00006 -1.21520 D49 -1.11835 -0.00000 0.00017 -0.00016 0.00001 -1.11834 D50 1.07604 -0.00000 0.00017 -0.00014 0.00003 1.07607 D51 3.06151 -0.00000 0.00017 -0.00015 0.00002 3.06153 D52 -1.74120 0.00001 -0.00032 -0.00002 -0.00034 -1.74154 D53 1.44794 0.00001 -0.00036 0.00024 -0.00012 1.44782 D54 2.32765 0.00000 -0.00034 0.00001 -0.00033 2.32731 D55 -0.76640 0.00001 -0.00039 0.00027 -0.00012 -0.76651 D56 0.29497 0.00001 -0.00036 0.00001 -0.00035 0.29462 D57 -2.79907 0.00001 -0.00040 0.00027 -0.00014 -2.79921 D58 -3.09969 0.00000 0.00008 -0.00005 0.00004 -3.09965 D59 -1.01472 0.00000 0.00008 -0.00004 0.00004 -1.01468 D60 1.09216 0.00000 0.00008 -0.00004 0.00004 1.09220 D61 0.99782 -0.00000 0.00008 -0.00007 0.00001 0.99783 D62 3.08278 -0.00000 0.00007 -0.00006 0.00001 3.08280 D63 -1.09352 -0.00000 0.00008 -0.00007 0.00001 -1.09351 D64 -1.02446 0.00000 0.00011 -0.00010 0.00001 -1.02445 D65 1.06051 0.00000 0.00011 -0.00009 0.00001 1.06052 D66 -3.11580 -0.00000 0.00011 -0.00010 0.00001 -3.11579 D67 -3.04833 0.00001 0.00000 0.00024 0.00024 -3.04809 D68 0.07938 0.00002 -0.00007 0.00029 0.00020 0.07959 D69 0.05030 0.00000 0.00004 0.00000 0.00004 0.05033 D70 -3.10518 0.00001 -0.00004 0.00005 0.00001 -3.10518 D71 -2.96620 -0.00001 -0.00002 -0.00020 -0.00022 -2.96641 D72 1.21706 -0.00000 -0.00002 -0.00021 -0.00023 1.21683 D73 -0.84899 -0.00001 -0.00003 -0.00020 -0.00023 -0.84921 D74 0.21713 -0.00000 -0.00006 0.00003 -0.00003 0.21710 D75 -1.88280 -0.00000 -0.00006 0.00002 -0.00004 -1.88284 D76 2.33434 -0.00000 -0.00007 0.00003 -0.00004 2.33430 D77 -0.29431 -0.00000 -0.00000 -0.00004 -0.00004 -0.29435 D78 1.79349 0.00000 0.00002 -0.00007 -0.00006 1.79344 D79 -2.44312 0.00000 0.00001 -0.00007 -0.00007 -2.44319 D80 2.85993 -0.00001 0.00006 -0.00008 -0.00001 2.85992 D81 -1.33545 -0.00001 0.00008 -0.00012 -0.00003 -1.33548 D82 0.71112 -0.00001 0.00007 -0.00012 -0.00004 0.71108 D83 0.18544 0.00001 0.00054 -0.00005 0.00048 0.18591 D84 -2.97104 0.00002 0.00046 0.00000 0.00044 -2.97060 D85 0.40245 0.00000 -0.00003 0.00006 0.00002 0.40247 D86 2.52332 0.00000 -0.00004 0.00005 0.00000 2.52333 D87 -1.65593 0.00000 -0.00003 0.00004 0.00001 -1.65591 D88 -1.62661 -0.00000 -0.00005 0.00008 0.00003 -1.62658 D89 0.49426 -0.00000 -0.00005 0.00007 0.00001 0.49428 D90 2.59820 -0.00000 -0.00004 0.00006 0.00002 2.59822 D91 2.50635 -0.00000 -0.00002 0.00005 0.00003 2.50638 D92 -1.65597 -0.00000 -0.00003 0.00004 0.00001 -1.65596 D93 0.44797 -0.00000 -0.00002 0.00004 0.00002 0.44799 D94 -0.38073 0.00000 0.00006 -0.00005 0.00000 -0.38073 D95 1.67430 0.00000 0.00007 -0.00004 0.00003 1.67433 D96 -2.45270 -0.00000 0.00002 -0.00002 0.00000 -2.45269 D97 -2.51402 0.00000 0.00007 -0.00005 0.00001 -2.51400 D98 -0.45899 0.00000 0.00008 -0.00004 0.00004 -0.45895 D99 1.69720 -0.00000 0.00003 -0.00002 0.00001 1.69722 D100 1.67703 0.00000 0.00006 -0.00005 0.00001 1.67704 D101 -2.55112 0.00000 0.00008 -0.00004 0.00004 -2.55109 D102 -0.39493 -0.00000 0.00003 -0.00002 0.00001 -0.39492 D103 1.95301 -0.00003 -0.00958 -0.00017 -0.00975 1.94326 D104 -3.05358 0.00000 0.00019 -0.00014 0.00006 -3.05353 D105 0.06220 -0.00001 0.00013 -0.00010 0.00004 0.06224 D106 -0.11753 0.00000 0.00013 -0.00000 0.00013 -0.11740 D107 2.99825 -0.00001 0.00007 0.00004 0.00011 2.99836 D108 -2.98876 0.00000 -0.00022 0.00009 -0.00013 -2.98889 D109 1.20458 0.00000 -0.00029 0.00014 -0.00016 1.20442 D110 -0.87990 0.00000 -0.00029 0.00014 -0.00015 -0.88005 D111 0.36772 -0.00000 -0.00016 -0.00005 -0.00021 0.36751 D112 -1.72212 -0.00000 -0.00023 -0.00001 -0.00024 -1.72236 D113 2.47659 -0.00000 -0.00022 -0.00001 -0.00023 2.47635 D114 -0.18591 -0.00000 -0.00005 0.00006 0.00001 -0.18590 D115 1.90599 -0.00000 -0.00002 0.00004 0.00002 1.90601 D116 -2.34036 -0.00000 -0.00002 0.00005 0.00003 -2.34034 D117 2.98209 0.00001 0.00001 0.00002 0.00003 2.98211 D118 -1.20920 0.00001 0.00005 -0.00000 0.00004 -1.20916 D119 0.82763 0.00001 0.00004 0.00000 0.00005 0.82767 D120 -1.68053 0.00003 -0.00091 0.00017 -0.00075 -1.68129 D121 1.43106 0.00002 -0.00099 0.00022 -0.00077 1.43029 D122 0.39364 -0.00000 -0.00004 -0.00009 -0.00013 0.39351 D123 2.51978 -0.00000 -0.00010 -0.00005 -0.00015 2.51963 D124 -1.65319 -0.00000 -0.00013 -0.00003 -0.00016 -1.65335 D125 -1.64358 -0.00000 -0.00008 -0.00008 -0.00016 -1.64374 D126 0.48256 -0.00000 -0.00014 -0.00004 -0.00018 0.48238 D127 2.59277 -0.00000 -0.00018 -0.00001 -0.00019 2.59258 D128 2.49994 -0.00000 -0.00006 -0.00010 -0.00016 2.49978 D129 -1.65711 -0.00000 -0.00012 -0.00006 -0.00018 -1.65729 D130 0.45310 -0.00000 -0.00015 -0.00003 -0.00019 0.45292 D131 -0.45532 -0.00000 0.00011 0.00009 0.00020 -0.45512 D132 1.60628 -0.00000 0.00019 0.00003 0.00022 1.60651 D133 -2.54650 -0.00000 0.00016 0.00003 0.00020 -2.54631 D134 -2.59887 0.00000 0.00017 0.00005 0.00022 -2.59865 D135 -0.53726 0.00000 0.00025 -0.00000 0.00024 -0.53702 D136 1.59313 0.00000 0.00022 -0.00001 0.00021 1.59335 D137 1.59773 0.00000 0.00018 0.00006 0.00023 1.59796 D138 -2.62385 0.00000 0.00025 0.00000 0.00026 -2.62359 D139 -0.49345 0.00000 0.00023 0.00000 0.00023 -0.49322 D140 -0.63197 -0.00001 0.00968 -0.00004 0.00964 -0.62233 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001561 0.001800 YES RMS Displacement 0.000265 0.001200 YES Predicted change in Energy=-8.337332D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5328 -DE/DX = 0.0 ! ! R2 R(1,43) 1.0942 -DE/DX = 0.0 ! ! R3 R(1,44) 1.095 -DE/DX = 0.0 ! ! R4 R(1,45) 1.096 -DE/DX = 0.0 ! ! R5 R(2,3) 1.537 -DE/DX = 0.0 ! ! R6 R(2,41) 1.0978 -DE/DX = 0.0 ! ! R7 R(2,42) 1.0968 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5616 -DE/DX = 0.0 ! ! R9 R(3,28) 1.0966 -DE/DX = 0.0 ! ! R10 R(3,29) 1.4799 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5533 -DE/DX = 0.0 ! ! R12 R(4,26) 1.0956 -DE/DX = 0.0 ! ! R13 R(4,27) 1.0962 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5374 -DE/DX = 0.0 ! ! R15 R(5,13) 1.0901 -DE/DX = 0.0 ! ! R16 R(5,14) 1.4858 -DE/DX = 0.0 ! ! R17 R(6,7) 1.5319 -DE/DX = 0.0 ! ! R18 R(6,11) 1.0977 -DE/DX = 0.0 ! ! R19 R(6,12) 1.0973 -DE/DX = 0.0 ! ! R20 R(7,8) 1.094 -DE/DX = 0.0 ! ! R21 R(7,9) 1.0958 -DE/DX = 0.0 ! ! R22 R(7,10) 1.0962 -DE/DX = 0.0 ! ! R23 R(14,15) 1.3188 -DE/DX = 0.0 ! ! R24 R(14,18) 1.4866 -DE/DX = 0.0 ! ! R25 R(15,16) 1.5015 -DE/DX = 0.0 ! ! R26 R(15,25) 1.2887 -DE/DX = 0.0 ! ! R27 R(16,17) 1.5408 -DE/DX = 0.0 ! ! R28 R(16,23) 1.0981 -DE/DX = 0.0 ! ! R29 R(16,24) 1.0925 -DE/DX = 0.0 ! ! R30 R(17,18) 1.5419 -DE/DX = 0.0 ! ! R31 R(17,21) 1.0912 -DE/DX = 0.0 ! ! R32 R(17,22) 1.0938 -DE/DX = 0.0 ! ! R33 R(18,19) 1.0941 -DE/DX = 0.0 ! ! R34 R(18,20) 1.0928 -DE/DX = 0.0 ! ! R35 R(25,46) 1.0289 -DE/DX = 0.0001 ! ! R36 R(29,30) 1.3465 -DE/DX = 0.0 ! ! R37 R(29,33) 1.4766 -DE/DX = 0.0 ! ! R38 R(30,31) 1.5153 -DE/DX = 0.0 ! ! R39 R(30,40) 1.2515 -DE/DX = 0.0 ! ! R40 R(31,32) 1.5379 -DE/DX = 0.0 ! ! R41 R(31,38) 1.0984 -DE/DX = 0.0 ! ! R42 R(31,39) 1.0932 -DE/DX = 0.0 ! ! R43 R(32,33) 1.5426 -DE/DX = 0.0 ! ! R44 R(32,36) 1.0919 -DE/DX = 0.0 ! ! R45 R(32,37) 1.0941 -DE/DX = 0.0 ! ! R46 R(33,34) 1.0988 -DE/DX = 0.0 ! ! R47 R(33,35) 1.0904 -DE/DX = 0.0 ! ! R48 R(40,46) 1.5285 -DE/DX = 0.0 ! ! A1 A(2,1,43) 110.4765 -DE/DX = 0.0 ! ! A2 A(2,1,44) 112.6412 -DE/DX = 0.0 ! ! A3 A(2,1,45) 110.8546 -DE/DX = 0.0 ! ! A4 A(43,1,44) 107.614 -DE/DX = 0.0 ! ! A5 A(43,1,45) 107.6923 -DE/DX = 0.0 ! ! A6 A(44,1,45) 107.3576 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.1524 -DE/DX = 0.0 ! ! A8 A(1,2,41) 111.0132 -DE/DX = 0.0 ! ! A9 A(1,2,42) 108.7266 -DE/DX = 0.0 ! ! A10 A(3,2,41) 110.2305 -DE/DX = 0.0 ! ! A11 A(3,2,42) 106.6589 -DE/DX = 0.0 ! ! A12 A(41,2,42) 105.5972 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.292 -DE/DX = 0.0 ! ! A14 A(2,3,28) 107.2436 -DE/DX = 0.0 ! ! A15 A(2,3,29) 112.216 -DE/DX = 0.0 ! ! A16 A(4,3,28) 108.0779 -DE/DX = 0.0 ! ! A17 A(4,3,29) 110.8329 -DE/DX = 0.0 ! ! A18 A(28,3,29) 104.6531 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.7904 -DE/DX = 0.0 ! ! A20 A(3,4,26) 109.0625 -DE/DX = 0.0 ! ! A21 A(3,4,27) 109.9861 -DE/DX = 0.0 ! ! A22 A(5,4,26) 109.9817 -DE/DX = 0.0 ! ! A23 A(5,4,27) 109.4771 -DE/DX = 0.0 ! ! A24 A(26,4,27) 106.3969 -DE/DX = 0.0 ! ! A25 A(4,5,6) 112.8453 -DE/DX = 0.0 ! ! A26 A(4,5,13) 107.9122 -DE/DX = 0.0 ! ! A27 A(4,5,14) 111.3096 -DE/DX = 0.0 ! ! A28 A(6,5,13) 107.7215 -DE/DX = 0.0 ! ! A29 A(6,5,14) 111.3605 -DE/DX = 0.0 ! ! A30 A(13,5,14) 105.276 -DE/DX = 0.0 ! ! A31 A(5,6,7) 114.4707 -DE/DX = 0.0 ! ! A32 A(5,6,11) 110.007 -DE/DX = 0.0 ! ! A33 A(5,6,12) 106.2511 -DE/DX = 0.0 ! ! A34 A(7,6,11) 110.9592 -DE/DX = 0.0 ! ! A35 A(7,6,12) 109.1309 -DE/DX = 0.0 ! ! A36 A(11,6,12) 105.5275 -DE/DX = 0.0 ! ! A37 A(6,7,8) 110.4765 -DE/DX = 0.0 ! ! A38 A(6,7,9) 111.1683 -DE/DX = 0.0 ! ! A39 A(6,7,10) 112.3597 -DE/DX = 0.0 ! ! A40 A(8,7,9) 107.6574 -DE/DX = 0.0 ! ! A41 A(8,7,10) 107.3264 -DE/DX = 0.0 ! ! A42 A(9,7,10) 107.6452 -DE/DX = 0.0 ! ! A43 A(5,14,15) 125.3605 -DE/DX = 0.0 ! ! A44 A(5,14,18) 122.8896 -DE/DX = 0.0 ! ! A45 A(15,14,18) 111.7022 -DE/DX = 0.0 ! ! A46 A(14,15,16) 111.9291 -DE/DX = 0.0 ! ! A47 A(14,15,25) 127.97 -DE/DX = 0.0 ! ! A48 A(16,15,25) 120.0963 -DE/DX = 0.0 ! ! A49 A(15,16,17) 102.7445 -DE/DX = 0.0 ! ! A50 A(15,16,23) 108.1517 -DE/DX = 0.0 ! ! A51 A(15,16,24) 110.9639 -DE/DX = 0.0 ! ! A52 A(17,16,23) 112.9166 -DE/DX = 0.0 ! ! A53 A(17,16,24) 114.7525 -DE/DX = 0.0 ! ! A54 A(23,16,24) 107.1551 -DE/DX = 0.0 ! ! A55 A(16,17,18) 104.0673 -DE/DX = 0.0 ! ! A56 A(16,17,21) 112.931 -DE/DX = 0.0 ! ! A57 A(16,17,22) 110.0452 -DE/DX = 0.0 ! ! A58 A(18,17,21) 111.8575 -DE/DX = 0.0 ! ! A59 A(18,17,22) 110.0964 -DE/DX = 0.0 ! ! A60 A(21,17,22) 107.8288 -DE/DX = 0.0 ! ! A61 A(14,18,17) 103.8334 -DE/DX = 0.0 ! ! A62 A(14,18,19) 108.9493 -DE/DX = 0.0 ! ! A63 A(14,18,20) 109.4979 -DE/DX = 0.0 ! ! A64 A(17,18,19) 112.7019 -DE/DX = 0.0 ! ! A65 A(17,18,20) 113.317 -DE/DX = 0.0 ! ! A66 A(19,18,20) 108.3809 -DE/DX = 0.0 ! ! A67 A(15,25,46) 118.9844 -DE/DX = 0.0 ! ! A68 A(3,29,30) 121.3634 -DE/DX = 0.0 ! ! A69 A(3,29,33) 125.1874 -DE/DX = 0.0 ! ! A70 A(30,29,33) 112.2746 -DE/DX = 0.0 ! ! A71 A(29,30,31) 109.8736 -DE/DX = 0.0 ! ! A72 A(29,30,40) 124.1314 -DE/DX = 0.0 ! ! A73 A(31,30,40) 125.9767 -DE/DX = 0.0 ! ! A74 A(30,31,32) 103.784 -DE/DX = 0.0 ! ! A75 A(30,31,38) 108.1319 -DE/DX = 0.0 ! ! A76 A(30,31,39) 110.5354 -DE/DX = 0.0 ! ! A77 A(32,31,38) 112.6648 -DE/DX = 0.0 ! ! A78 A(32,31,39) 114.6847 -DE/DX = 0.0 ! ! A79 A(38,31,39) 106.9018 -DE/DX = 0.0 ! ! A80 A(31,32,33) 104.0042 -DE/DX = 0.0 ! ! A81 A(31,32,36) 113.424 -DE/DX = 0.0 ! ! A82 A(31,32,37) 110.0641 -DE/DX = 0.0 ! ! A83 A(33,32,36) 111.9134 -DE/DX = 0.0 ! ! A84 A(33,32,37) 109.5503 -DE/DX = 0.0 ! ! A85 A(36,32,37) 107.8377 -DE/DX = 0.0 ! ! A86 A(29,33,32) 103.065 -DE/DX = 0.0 ! ! A87 A(29,33,34) 109.8624 -DE/DX = 0.0 ! ! A88 A(29,33,35) 111.119 -DE/DX = 0.0 ! ! A89 A(32,33,34) 112.1889 -DE/DX = 0.0 ! ! A90 A(32,33,35) 112.596 -DE/DX = 0.0 ! ! A91 A(34,33,35) 107.9806 -DE/DX = 0.0 ! ! A92 A(30,40,46) 125.1877 -DE/DX = 0.0 ! ! A93 A(25,46,40) 173.7173 -DE/DX = 0.0 ! ! D1 D(43,1,2,3) 178.7637 -DE/DX = 0.0 ! ! D2 D(43,1,2,41) -55.9107 -DE/DX = 0.0 ! ! D3 D(43,1,2,42) 59.833 -DE/DX = 0.0 ! ! D4 D(44,1,2,3) -60.8559 -DE/DX = 0.0 ! ! D5 D(44,1,2,41) 64.4696 -DE/DX = 0.0 ! ! D6 D(44,1,2,42) -179.7867 -DE/DX = 0.0 ! ! D7 D(45,1,2,3) 59.4626 -DE/DX = 0.0 ! ! D8 D(45,1,2,41) -175.2119 -DE/DX = 0.0 ! ! D9 D(45,1,2,42) -59.4682 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -167.8882 -DE/DX = 0.0 ! ! D11 D(1,2,3,28) -48.7207 -DE/DX = 0.0 ! ! D12 D(1,2,3,29) 65.6651 -DE/DX = 0.0 ! ! D13 D(41,2,3,4) 66.3738 -DE/DX = 0.0 ! ! D14 D(41,2,3,28) -174.4586 -DE/DX = 0.0 ! ! D15 D(41,2,3,29) -60.0729 -DE/DX = 0.0 ! ! D16 D(42,2,3,4) -47.7922 -DE/DX = 0.0 ! ! D17 D(42,2,3,28) 71.3753 -DE/DX = 0.0 ! ! D18 D(42,2,3,29) -174.2389 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 130.9828 -DE/DX = 0.0 ! ! D20 D(2,3,4,26) -107.1799 -DE/DX = 0.0 ! ! D21 D(2,3,4,27) 9.1463 -DE/DX = 0.0 ! ! D22 D(28,3,4,5) 12.296 -DE/DX = 0.0 ! ! D23 D(28,3,4,26) 134.1333 -DE/DX = 0.0 ! ! D24 D(28,3,4,27) -109.5405 -DE/DX = 0.0 ! ! D25 D(29,3,4,5) -101.8416 -DE/DX = 0.0 ! ! D26 D(29,3,4,26) 19.9957 -DE/DX = 0.0 ! ! D27 D(29,3,4,27) 136.3219 -DE/DX = 0.0 ! ! D28 D(2,3,29,30) -161.3824 -DE/DX = 0.0 ! ! D29 D(2,3,29,33) 31.9792 -DE/DX = 0.0 ! ! D30 D(4,3,29,30) 70.8533 -DE/DX = 0.0 ! ! D31 D(4,3,29,33) -95.7851 -DE/DX = 0.0 ! ! D32 D(28,3,29,30) -45.4214 -DE/DX = 0.0 ! ! D33 D(28,3,29,33) 147.9402 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) -90.4291 -DE/DX = 0.0 ! ! D35 D(3,4,5,13) 28.472 -DE/DX = 0.0 ! ! D36 D(3,4,5,14) 143.5147 -DE/DX = 0.0 ! ! D37 D(26,4,5,6) 148.264 -DE/DX = 0.0 ! ! D38 D(26,4,5,13) -92.835 -DE/DX = 0.0 ! ! D39 D(26,4,5,14) 22.2077 -DE/DX = 0.0 ! ! D40 D(27,4,5,6) 31.6998 -DE/DX = 0.0 ! ! D41 D(27,4,5,13) 150.6008 -DE/DX = 0.0 ! ! D42 D(27,4,5,14) -94.3565 -DE/DX = 0.0 ! ! D43 D(4,5,6,7) 169.8943 -DE/DX = 0.0 ! ! D44 D(4,5,6,11) -64.3764 -DE/DX = 0.0 ! ! D45 D(4,5,6,12) 49.3824 -DE/DX = 0.0 ! ! D46 D(13,5,6,7) 50.8825 -DE/DX = 0.0 ! ! D47 D(13,5,6,11) 176.6118 -DE/DX = 0.0 ! ! D48 D(13,5,6,12) -69.6295 -DE/DX = 0.0 ! ! D49 D(14,5,6,7) -64.0766 -DE/DX = 0.0 ! ! D50 D(14,5,6,11) 61.6526 -DE/DX = 0.0 ! ! D51 D(14,5,6,12) 175.4114 -DE/DX = 0.0 ! ! D52 D(4,5,14,15) -99.7633 -DE/DX = 0.0 ! ! D53 D(4,5,14,18) 82.961 -DE/DX = 0.0 ! ! D54 D(6,5,14,15) 133.3644 -DE/DX = 0.0 ! ! D55 D(6,5,14,18) -43.9113 -DE/DX = 0.0 ! ! D56 D(13,5,14,15) 16.9007 -DE/DX = 0.0 ! ! D57 D(13,5,14,18) -160.3749 -DE/DX = 0.0 ! ! D58 D(5,6,7,8) -177.599 -DE/DX = 0.0 ! ! D59 D(5,6,7,9) -58.1392 -DE/DX = 0.0 ! ! D60 D(5,6,7,10) 62.5761 -DE/DX = 0.0 ! ! D61 D(11,6,7,8) 57.1707 -DE/DX = 0.0 ! ! D62 D(11,6,7,9) 176.6305 -DE/DX = 0.0 ! ! D63 D(11,6,7,10) -62.6542 -DE/DX = 0.0 ! ! D64 D(12,6,7,8) -58.6973 -DE/DX = 0.0 ! ! D65 D(12,6,7,9) 60.7626 -DE/DX = 0.0 ! ! D66 D(12,6,7,10) -178.5221 -DE/DX = 0.0 ! ! D67 D(5,14,15,16) -174.6563 -DE/DX = 0.0 ! ! D68 D(5,14,15,25) 4.5482 -DE/DX = 0.0 ! ! D69 D(18,14,15,16) 2.8817 -DE/DX = 0.0 ! ! D70 D(18,14,15,25) -177.9138 -DE/DX = 0.0 ! ! D71 D(5,14,18,17) -169.9506 -DE/DX = 0.0 ! ! D72 D(5,14,18,19) 69.7324 -DE/DX = 0.0 ! ! D73 D(5,14,18,20) -48.6433 -DE/DX = 0.0 ! ! D74 D(15,14,18,17) 12.4404 -DE/DX = 0.0 ! ! D75 D(15,14,18,19) -107.8765 -DE/DX = 0.0 ! ! D76 D(15,14,18,20) 133.7478 -DE/DX = 0.0 ! ! D77 D(14,15,16,17) -16.863 -DE/DX = 0.0 ! ! D78 D(14,15,16,23) 102.7597 -DE/DX = 0.0 ! ! D79 D(14,15,16,24) -139.9807 -DE/DX = 0.0 ! ! D80 D(25,15,16,17) 163.8619 -DE/DX = 0.0 ! ! D81 D(25,15,16,23) -76.5155 -DE/DX = 0.0 ! ! D82 D(25,15,16,24) 40.7441 -DE/DX = 0.0 ! ! D83 D(14,15,25,46) 10.6247 -DE/DX = 0.0 ! ! D84 D(16,15,25,46) -170.2283 -DE/DX = 0.0 ! ! D85 D(15,16,17,18) 23.0588 -DE/DX = 0.0 ! ! D86 D(15,16,17,21) 144.5757 -DE/DX = 0.0 ! ! D87 D(15,16,17,22) -94.8776 -DE/DX = 0.0 ! ! D88 D(23,16,17,18) -93.1976 -DE/DX = 0.0 ! ! D89 D(23,16,17,21) 28.3192 -DE/DX = 0.0 ! ! D90 D(23,16,17,22) 148.8659 -DE/DX = 0.0 ! ! D91 D(24,16,17,18) 143.6033 -DE/DX = 0.0 ! ! D92 D(24,16,17,21) -94.8798 -DE/DX = 0.0 ! ! D93 D(24,16,17,22) 25.6669 -DE/DX = 0.0 ! ! D94 D(16,17,18,14) -21.8144 -DE/DX = 0.0 ! ! D95 D(16,17,18,19) 95.9302 -DE/DX = 0.0 ! ! D96 D(16,17,18,20) -140.5291 -DE/DX = 0.0 ! ! D97 D(21,17,18,14) -144.0427 -DE/DX = 0.0 ! ! D98 D(21,17,18,19) -26.2981 -DE/DX = 0.0 ! ! D99 D(21,17,18,20) 97.2426 -DE/DX = 0.0 ! ! D100 D(22,17,18,14) 96.0867 -DE/DX = 0.0 ! ! D101 D(22,17,18,19) -146.1687 -DE/DX = 0.0 ! ! D102 D(22,17,18,20) -22.628 -DE/DX = 0.0 ! ! D103 D(15,25,46,40) 111.8992 -DE/DX = 0.0 ! ! D104 D(3,29,30,31) -174.9573 -DE/DX = 0.0 ! ! D105 D(3,29,30,40) 3.5639 -DE/DX = 0.0 ! ! D106 D(33,29,30,31) -6.734 -DE/DX = 0.0 ! ! D107 D(33,29,30,40) 171.7872 -DE/DX = 0.0 ! ! D108 D(3,29,33,32) -171.2435 -DE/DX = 0.0 ! ! D109 D(3,29,33,34) 69.0173 -DE/DX = 0.0 ! ! D110 D(3,29,33,35) -50.4145 -DE/DX = 0.0 ! ! D111 D(30,29,33,32) 21.0689 -DE/DX = 0.0 ! ! D112 D(30,29,33,34) -98.6703 -DE/DX = 0.0 ! ! D113 D(30,29,33,35) 141.8979 -DE/DX = 0.0 ! ! D114 D(29,30,31,32) -10.6517 -DE/DX = 0.0 ! ! D115 D(29,30,31,38) 109.2051 -DE/DX = 0.0 ! ! D116 D(29,30,31,39) -134.093 -DE/DX = 0.0 ! ! D117 D(40,30,31,32) 170.8609 -DE/DX = 0.0 ! ! D118 D(40,30,31,38) -69.2823 -DE/DX = 0.0 ! ! D119 D(40,30,31,39) 47.4195 -DE/DX = 0.0 ! ! D120 D(29,30,40,46) -96.2875 -DE/DX = 0.0 ! ! D121 D(31,30,40,46) 81.9939 -DE/DX = 0.0 ! ! D122 D(30,31,32,33) 22.554 -DE/DX = 0.0 ! ! D123 D(30,31,32,36) 144.3727 -DE/DX = 0.0 ! ! D124 D(30,31,32,37) -94.721 -DE/DX = 0.0 ! ! D125 D(38,31,32,33) -94.1702 -DE/DX = 0.0 ! ! D126 D(38,31,32,36) 27.6485 -DE/DX = 0.0 ! ! D127 D(38,31,32,37) 148.5549 -DE/DX = 0.0 ! ! D128 D(39,31,32,33) 143.2358 -DE/DX = 0.0 ! ! D129 D(39,31,32,36) -94.9455 -DE/DX = 0.0 ! ! D130 D(39,31,32,37) 25.9609 -DE/DX = 0.0 ! ! D131 D(31,32,33,29) -26.088 -DE/DX = 0.0 ! ! D132 D(31,32,33,34) 92.0332 -DE/DX = 0.0 ! ! D133 D(31,32,33,35) -145.904 -DE/DX = 0.0 ! ! D134 D(36,32,33,29) -148.9041 -DE/DX = 0.0 ! ! D135 D(36,32,33,34) -30.7829 -DE/DX = 0.0 ! ! D136 D(36,32,33,35) 91.2799 -DE/DX = 0.0 ! ! D137 D(37,32,33,29) 91.5431 -DE/DX = 0.0 ! ! D138 D(37,32,33,34) -150.3357 -DE/DX = 0.0 ! ! D139 D(37,32,33,35) -28.2728 -DE/DX = 0.0 ! ! D140 D(30,40,46,25) -36.2094 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.350459 -0.674064 0.718889 2 6 0 -0.019975 0.180451 1.947742 3 6 0 1.482120 0.434774 2.151375 4 6 0 1.821763 1.040721 3.549959 5 6 0 2.979790 0.273447 4.244976 6 6 0 2.484205 -0.885115 5.125674 7 6 0 3.590904 -1.814930 5.632945 8 1 0 3.163429 -2.636721 6.214916 9 1 0 4.151568 -2.253940 4.800042 10 1 0 4.308141 -1.295709 6.279261 11 1 0 1.886960 -0.494087 5.959610 12 1 0 1.784322 -1.462405 4.508449 13 1 0 3.616000 -0.149518 3.467327 14 7 0 3.857400 1.197210 5.009312 15 6 0 5.017696 1.666415 4.593649 16 6 0 5.709880 2.471399 5.655416 17 6 0 4.571787 2.773113 6.649288 18 6 0 3.539193 1.658743 6.386148 19 1 0 3.642412 0.815938 7.076130 20 1 0 2.504968 2.009818 6.423267 21 1 0 4.905453 2.780703 7.688180 22 1 0 4.133117 3.751057 6.431293 23 1 0 6.504799 1.851491 6.090964 24 1 0 6.188667 3.354742 5.226344 25 8 0 5.576679 1.495243 3.445128 26 1 0 2.092137 2.095272 3.426929 27 1 0 0.933614 1.021877 4.192131 28 1 0 1.990025 -0.533445 2.067587 29 7 0 2.062512 1.257095 1.066502 30 6 0 3.390306 1.289317 0.845332 31 6 0 3.707857 2.301322 -0.236883 32 6 0 2.329459 2.666410 -0.813010 33 6 0 1.345005 2.309771 0.319829 34 1 0 1.144516 3.164989 0.979904 35 1 0 0.389203 1.943062 -0.055690 36 1 0 2.246744 3.713844 -1.110028 37 1 0 2.114941 2.050937 -1.691737 38 1 0 4.210609 3.157587 0.232725 39 1 0 4.408764 1.879905 -0.962220 40 8 0 4.223794 0.598699 1.473520 41 1 0 -0.566332 1.132328 1.923783 42 1 0 -0.375068 -0.340878 2.844975 43 1 0 -1.430125 -0.835405 0.643979 44 1 0 -0.018656 -0.212564 -0.217072 45 1 0 0.129320 -1.657162 0.786788 46 1 0 5.029580 1.074376 2.682146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532806 0.000000 3 C 2.576797 1.537022 0.000000 4 C 3.959039 2.588274 1.561591 0.000000 5 C 4.941824 3.779488 2.579188 1.553314 0.000000 6 C 5.244007 4.183969 3.404811 2.574985 1.537367 7 C 6.401864 5.531791 4.650749 3.952648 2.580936 8 H 6.812176 6.023229 5.364070 4.735572 3.519015 9 H 6.278539 5.609246 4.622831 4.224392 2.840571 10 H 7.280572 6.298706 5.293431 4.369218 2.892245 11 H 5.701192 4.492937 3.940727 2.857675 2.173328 12 H 4.420354 3.537186 3.040791 2.680624 2.124086 13 H 4.854055 3.954533 2.574213 2.154712 1.090138 14 N 6.294082 5.043912 3.793556 2.509585 1.485848 15 C 7.022015 5.881075 4.470117 3.419761 2.492989 16 C 8.425612 7.199064 5.856629 4.647283 3.778058 17 C 8.442817 7.064751 5.936758 4.491064 3.816215 18 C 7.258732 5.878135 4.864458 3.372756 2.610860 19 H 7.653603 6.333821 5.391230 3.974817 2.957837 20 H 6.920738 5.454562 4.666481 3.108346 2.825844 21 H 9.387813 7.998361 6.919451 5.446242 4.674416 22 H 8.503864 7.078109 6.028534 4.581524 4.266605 23 H 9.068196 7.907676 6.538712 5.389330 4.280605 24 H 8.905537 7.705361 6.335079 5.218698 4.555694 25 O 6.875262 5.940823 4.423099 3.783777 2.979325 26 H 4.579190 3.211783 2.180920 1.095589 2.185446 27 H 4.072894 2.579653 2.193225 1.096152 2.179398 28 H 2.704926 2.136378 1.096556 2.168810 2.524229 29 N 3.110086 2.504496 1.479870 2.504463 3.451328 30 C 4.226603 3.751654 2.465191 3.136421 3.571848 31 C 5.122143 4.813254 3.760543 4.414367 4.972869 32 C 4.548345 4.395632 3.806016 4.683601 5.633154 33 C 3.455014 3.007869 2.624686 3.503074 4.714438 34 H 4.128124 3.346672 2.990049 3.402405 4.731802 35 H 2.827795 2.699623 2.887999 3.983360 5.290982 36 H 5.417023 5.193538 4.687611 5.389033 6.407008 37 H 4.394877 4.615452 4.216866 5.346201 6.257156 38 H 5.976726 5.449997 4.305762 4.603450 5.092283 39 H 5.656774 5.565048 4.510889 5.268450 5.633610 40 O 4.807617 4.290617 2.828981 3.205734 3.055209 41 H 2.182068 1.097793 2.175899 2.890648 4.324419 42 H 2.152176 1.096769 2.128818 2.689217 3.686797 43 H 1.094222 2.172622 3.516642 4.747563 5.800353 44 H 1.095034 2.200201 2.877658 4.375887 5.397848 45 H 1.096028 2.178744 2.840486 4.216403 4.879703 46 H 5.988008 5.180391 3.643526 3.323299 2.699178 6 7 8 9 10 6 C 0.000000 7 C 1.531882 0.000000 8 H 2.171617 1.093968 0.000000 9 H 2.181701 1.095811 1.767713 0.000000 10 H 2.196838 1.096240 1.764319 1.769409 0.000000 11 H 1.097748 2.180541 2.507076 3.093562 2.570387 12 H 1.097299 2.156966 2.488571 2.513047 3.087592 13 H 2.138266 2.732056 3.733664 2.547853 3.114448 14 N 2.497054 3.087543 4.078493 3.469980 2.833828 15 C 3.634822 3.903285 4.958205 4.020194 3.481226 16 C 4.685274 4.781546 5.735011 5.048646 4.067574 17 C 4.479066 4.800544 5.607001 5.372854 4.094111 18 C 3.028697 3.554770 4.315267 4.266124 3.054749 19 H 2.835366 3.001150 3.590539 3.855381 2.353136 20 H 3.172509 4.053709 4.697585 4.850338 3.768114 21 H 5.085971 5.203063 5.878234 5.852975 4.354190 22 H 5.090937 5.649032 6.464582 6.222644 5.052088 23 H 4.958425 4.705656 5.596800 4.904971 3.842607 24 H 5.631124 5.799931 6.784318 5.982375 5.125593 25 O 4.248969 4.437014 5.528891 4.233569 4.175034 26 H 3.452847 4.733126 5.595739 5.004231 4.954313 27 H 2.629154 4.145432 4.738045 4.632036 4.595079 28 H 3.117656 4.113003 4.795934 3.885702 4.867535 29 N 4.609096 5.711893 6.548281 5.534514 6.223545 30 C 4.885745 5.709451 6.655651 5.364133 6.087066 31 C 6.356707 7.170223 8.142874 6.805726 7.467202 32 C 6.921361 7.951351 8.843667 7.683507 8.361452 33 C 5.882280 7.091292 7.907370 6.984022 7.569313 34 H 5.948573 7.241215 8.071010 7.280152 7.615086 35 H 6.263717 7.532195 8.245680 7.439647 8.122766 36 H 7.751825 8.822799 9.737802 8.612301 9.162236 37 H 7.431948 8.412750 9.251413 8.051274 8.918911 38 H 6.577603 7.366976 8.393879 7.081561 7.510124 39 H 6.957853 7.603742 8.571001 7.096371 7.907825 40 O 4.308840 4.850460 5.837221 4.382752 5.166337 41 H 4.860860 6.302922 6.821339 6.480606 6.973238 42 H 3.697732 5.067005 5.398922 5.288906 5.885446 43 H 5.950634 7.145627 7.441829 7.102141 8.055805 44 H 5.938145 7.058271 7.574475 6.835891 7.880147 45 H 4.996747 5.957575 6.295231 5.713216 6.910894 46 H 4.036009 4.373224 5.453002 4.041544 4.367724 11 12 13 14 15 11 H 0.000000 12 H 1.747581 0.000000 13 H 3.052832 2.482469 0.000000 14 N 2.765173 3.409115 2.061472 0.000000 15 C 4.041673 4.500164 2.555575 1.318794 0.000000 16 C 4.847820 5.674535 4.005156 2.339379 1.501488 17 C 4.284688 5.503886 4.424949 2.383976 2.376818 18 C 2.747086 4.043128 3.434417 1.486588 2.323592 19 H 2.458535 3.903374 3.735809 2.112659 2.962673 20 H 2.620392 4.030160 3.825534 2.118649 3.127176 21 H 4.777395 6.152732 5.297592 3.283626 3.290950 22 H 4.825863 6.032773 4.926154 2.936015 2.916358 23 H 5.181064 5.980732 4.385507 2.933731 2.118415 24 H 5.818577 6.566470 4.689626 3.183843 2.149866 25 O 4.888157 4.925475 2.559295 2.343377 1.288745 26 H 3.627857 3.731152 2.713461 2.535074 3.178686 27 H 2.516148 2.644885 3.015411 3.040896 4.154079 28 H 3.893586 2.619749 2.179556 3.890501 4.515215 29 N 5.199996 4.395460 3.186824 4.332547 4.619678 30 C 5.621069 4.854852 2.999340 4.191109 4.103716 31 C 7.037507 6.354826 4.442547 5.363207 5.045080 32 C 7.486850 6.757382 5.282605 6.196175 6.120341 33 C 6.321587 5.653923 4.594808 5.435179 5.671694 34 H 6.223949 5.854294 4.825087 5.240995 5.505126 35 H 6.660841 5.863013 5.215626 6.183763 6.566265 36 H 8.235041 7.653409 6.144314 6.809844 6.663488 37 H 8.066736 7.134087 5.806128 6.976323 6.933969 38 H 7.178529 6.746333 4.664027 5.175290 4.678958 39 H 7.739965 6.927261 4.936387 6.035667 5.593216 40 O 5.174937 4.405674 2.214612 3.604758 3.391976 41 H 4.995175 4.351863 4.638703 5.393895 6.212472 42 H 3.852427 2.947530 4.043831 4.996384 6.014066 43 H 6.274989 5.065563 5.822810 7.151614 7.964509 44 H 6.470087 5.209931 5.175857 6.657804 7.213767 45 H 5.585708 4.077711 4.649217 6.314723 7.030973 46 H 4.803946 4.505811 2.027962 2.608600 2.001124 16 17 18 19 20 16 C 0.000000 17 C 1.540801 0.000000 18 C 2.430280 1.541855 0.000000 19 H 3.005563 2.208273 1.094098 0.000000 20 H 3.327779 2.214825 1.092819 1.773516 0.000000 21 H 2.207918 1.091186 2.195621 2.414577 2.820744 22 H 2.173866 1.093768 2.175445 3.044919 2.383872 23 H 1.098128 2.213063 2.986487 3.199404 4.016733 24 H 1.092535 2.231000 3.352800 4.043594 4.100132 25 O 2.419916 3.592965 3.581575 4.169775 4.309236 26 H 4.265640 4.122102 3.322875 4.166139 3.025851 27 H 5.201445 4.726601 3.465306 3.962001 2.902266 28 H 5.978204 6.212149 5.084837 5.443962 5.070039 29 N 5.986314 6.305733 5.535390 6.229473 5.427457 30 C 5.469429 6.106018 5.555113 6.253839 5.693532 31 C 6.225449 6.956171 6.656267 7.462628 6.774181 32 C 7.301082 7.792644 7.369309 8.208936 7.268123 33 C 6.895415 7.119611 6.483712 7.290900 6.219923 34 H 6.571456 6.636390 6.101699 6.994391 5.728478 35 H 7.823393 7.946051 7.176388 7.919384 6.815996 36 H 7.701182 8.154617 7.879499 8.795393 7.727931 37 H 8.190301 8.725270 8.211853 8.985204 8.124476 38 H 5.667825 6.438210 6.368826 7.255231 6.522990 39 H 6.770219 7.665471 7.402944 8.144593 7.628023 40 O 4.817023 5.624744 5.072108 5.636882 5.426381 41 H 7.423546 7.170973 6.086473 6.660354 5.517992 42 H 7.268705 6.974318 5.644451 5.948197 5.159898 43 H 9.328941 9.225405 7.992959 8.356443 7.548538 44 H 8.631679 8.782558 7.730626 8.225086 7.443236 45 H 8.478868 8.586720 7.346788 7.616684 7.131644 46 H 3.354819 4.339757 4.035141 4.614989 4.609197 21 22 23 24 25 21 H 0.000000 22 H 1.765745 0.000000 23 H 2.443858 3.057622 0.000000 24 H 2.834924 2.415420 1.762746 0.000000 25 O 4.484021 4.011203 2.826441 2.646695 0.000000 26 H 5.151972 3.991669 5.160242 4.648194 3.535873 27 H 5.575961 4.764356 5.944067 5.841869 4.726536 28 H 7.146633 6.480102 6.500666 6.536385 4.344799 29 N 7.365482 6.268033 6.732937 6.223308 4.250170 30 C 7.165506 6.149382 6.126399 5.593753 3.403171 31 C 8.029363 6.837189 6.933029 6.091877 4.207074 32 C 8.883638 7.543842 8.109403 7.200075 5.481588 33 C 8.197022 6.870289 7.754966 6.973300 5.323346 34 H 7.700214 6.244426 7.522025 6.596342 5.339424 35 H 9.003648 7.704978 8.671232 7.970352 6.274247 36 H 9.238395 7.773757 8.570512 7.471099 6.063011 37 H 9.813377 8.540905 8.937622 8.133572 6.219310 38 H 7.497244 6.227396 6.425587 5.374739 3.866403 39 H 8.711346 7.631594 7.358096 6.606173 4.575664 40 O 6.621767 5.875806 5.300308 5.053730 2.553689 41 H 8.117010 7.018562 8.239145 7.840667 6.338990 42 H 7.815677 7.066069 7.916786 7.900072 6.257381 43 H 10.140837 9.245448 9.992602 9.828601 7.897700 44 H 9.782612 8.783408 9.306294 8.993737 6.901890 45 H 9.493962 8.782919 9.005091 9.030201 6.832141 46 H 5.290305 4.693013 3.794762 3.607837 1.028877 26 27 28 29 30 26 H 0.000000 27 H 1.754960 0.000000 28 H 2.961146 2.837026 0.000000 29 N 2.505002 3.331560 2.052671 0.000000 30 C 2.999909 4.160279 2.603297 1.346474 0.000000 31 C 4.009555 5.380481 4.037009 2.344437 1.515316 32 C 4.284811 5.450165 4.318811 2.364317 2.402474 33 C 3.202856 4.101541 3.399204 1.476640 2.345365 34 H 2.833764 3.867275 3.946689 2.119027 2.929135 35 H 3.879664 4.380519 3.633735 2.128340 3.200913 36 H 4.819508 6.089654 5.310613 3.287376 3.318056 37 H 5.118909 6.088875 4.563678 2.870682 2.939956 38 H 3.977358 5.565685 4.682033 2.986867 2.130404 39 H 4.967673 6.275366 4.566650 3.163622 2.157150 40 O 3.255687 4.288963 2.573789 2.295711 1.251509 41 H 3.202214 2.721662 3.054577 2.767909 4.103985 42 H 3.515764 2.320469 2.497014 3.414423 4.564444 43 H 5.360971 4.650392 3.716890 4.093360 5.271769 44 H 4.802114 4.676722 3.058992 2.852844 3.873676 45 H 4.990366 4.406870 2.522977 3.508328 4.395361 46 H 3.197733 4.365747 3.493088 3.383369 2.471296 31 32 33 34 35 31 C 0.000000 32 C 1.537918 0.000000 33 C 2.427564 1.542616 0.000000 34 H 2.966009 2.206175 1.098768 0.000000 35 H 3.342850 2.204849 1.090435 1.770891 0.000000 36 H 2.211888 1.091869 2.197509 2.425688 2.774483 37 H 2.171791 1.094070 2.169377 3.052950 2.380433 38 H 1.098400 2.207610 2.989660 3.155829 4.020125 39 H 1.093150 2.228086 3.348889 4.009814 4.121003 40 O 2.467914 3.618308 3.542061 4.038744 4.341646 41 H 4.929880 4.269549 2.759031 2.819507 2.342787 42 H 5.757547 5.453357 4.044868 4.251909 3.770192 43 H 6.083900 5.340412 4.206965 4.769148 3.394020 44 H 4.495210 3.762616 2.917192 3.767437 2.199799 45 H 5.433547 5.108154 4.175225 4.931638 3.706605 46 H 3.431193 4.694820 4.547838 4.728849 5.457422 36 37 38 39 40 36 H 0.000000 37 H 1.766640 0.000000 38 H 2.443189 3.052877 0.000000 39 H 2.838928 2.413105 1.760577 0.000000 40 O 4.504173 4.071254 2.843881 2.758357 0.000000 41 H 4.876642 4.594024 5.457153 5.799954 4.840744 42 H 6.241532 5.701112 6.331789 6.504742 4.890115 43 H 6.106683 5.133618 6.923222 6.636672 5.891655 44 H 4.620183 3.442428 5.426501 4.953354 4.638386 45 H 6.076932 4.882190 6.336065 5.820955 4.724958 46 H 5.393658 5.345994 3.318154 3.783608 1.528508 41 42 43 44 45 41 H 0.000000 42 H 1.748002 0.000000 43 H 2.501201 2.490399 0.000000 44 H 2.586879 3.085389 1.766801 0.000000 45 H 3.091592 2.494624 1.768487 1.765359 0.000000 46 H 5.647363 5.589246 7.037697 5.962077 5.921675 46 46 H 0.000000 Stoichiometry C15H27N2O2(1+) Framework group C1[X(C15H27N2O2)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.642302 2.489891 0.035596 2 6 0 -2.402613 2.135791 -0.793426 3 6 0 -1.507134 1.060369 -0.157801 4 6 0 -0.114411 0.927519 -0.851517 5 6 0 1.046825 0.936562 0.180100 6 6 0 1.582318 2.349481 0.463656 7 6 0 2.553684 2.434670 1.645119 8 1 0 2.859763 3.471128 1.814938 9 1 0 2.087717 2.070307 2.567569 10 1 0 3.464848 1.848218 1.478995 11 1 0 2.031654 2.770249 -0.445247 12 1 0 0.704872 2.973989 0.673762 13 1 0 0.665472 0.531864 1.117752 14 7 0 2.139064 0.015695 -0.228266 15 6 0 2.327680 -1.201282 0.243547 16 6 0 3.592760 -1.816415 -0.281477 17 6 0 3.924731 -0.927340 -1.495317 18 6 0 3.198816 0.399918 -1.197411 19 1 0 3.852735 1.143727 -0.732450 20 1 0 2.739303 0.849453 -2.081165 21 1 0 4.997081 -0.781452 -1.634857 22 1 0 3.526164 -1.376749 -2.409375 23 1 0 4.353158 -1.762254 0.508933 24 1 0 3.445687 -2.873460 -0.515270 25 8 0 1.584035 -1.856378 1.067382 26 1 0 -0.091392 -0.000736 -1.433005 27 1 0 0.026795 1.745032 -1.567954 28 1 0 -1.340849 1.351354 0.886284 29 7 0 -2.182440 -0.253963 -0.077117 30 6 0 -1.743972 -1.217204 0.755291 31 6 0 -2.541797 -2.487223 0.539160 32 6 0 -3.704426 -2.040526 -0.363029 33 6 0 -3.178508 -0.759557 -1.042876 34 1 0 -2.691902 -0.970352 -2.005202 35 1 0 -3.964976 -0.024625 -1.217205 36 1 0 -4.002662 -2.796057 -1.092692 37 1 0 -4.580521 -1.798516 0.245968 38 1 0 -1.887463 -3.223382 0.052951 39 1 0 -2.846321 -2.916496 1.497266 40 8 0 -0.795994 -1.072363 1.559427 41 1 0 -2.681983 1.842633 -1.813799 42 1 0 -1.784225 3.034858 -0.903775 43 1 0 -4.223085 3.273756 -0.459953 44 1 0 -4.305969 1.632470 0.188810 45 1 0 -3.356106 2.862884 1.025671 46 1 0 0.651612 -1.487972 1.298582 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5327860 0.2565635 0.2055623 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.34075 -19.25509 -14.54521 -14.49768 -10.46951 Alpha occ. eigenvalues -- -10.41828 -10.37278 -10.36928 -10.35691 -10.34487 Alpha occ. eigenvalues -- -10.34319 -10.33392 -10.32430 -10.31660 -10.31117 Alpha occ. eigenvalues -- -10.30729 -10.30371 -10.29210 -10.27978 -1.24457 Alpha occ. eigenvalues -- -1.16776 -1.12729 -1.07506 -0.97091 -0.93892 Alpha occ. eigenvalues -- -0.90854 -0.88433 -0.88245 -0.86070 -0.83908 Alpha occ. eigenvalues -- -0.80882 -0.77982 -0.75826 -0.74957 -0.73719 Alpha occ. eigenvalues -- -0.73471 -0.71412 -0.67924 -0.65647 -0.65061 Alpha occ. eigenvalues -- -0.63397 -0.62538 -0.61468 -0.58705 -0.58169 Alpha occ. eigenvalues -- -0.57791 -0.57653 -0.57002 -0.55768 -0.55084 Alpha occ. eigenvalues -- -0.54897 -0.54329 -0.53955 -0.53240 -0.52898 Alpha occ. eigenvalues -- -0.52066 -0.51016 -0.50342 -0.49777 -0.49618 Alpha occ. eigenvalues -- -0.48879 -0.48502 -0.47453 -0.47191 -0.46810 Alpha occ. eigenvalues -- -0.46411 -0.45885 -0.45681 -0.45202 -0.44964 Alpha occ. eigenvalues -- -0.41976 -0.39091 -0.37465 Alpha virt. eigenvalues -- -0.15728 -0.11667 -0.05356 -0.04121 -0.03299 Alpha virt. eigenvalues -- -0.02502 -0.02307 -0.01692 -0.01243 -0.00692 Alpha virt. eigenvalues -- -0.00121 0.00701 0.01354 0.01838 0.02608 Alpha virt. eigenvalues -- 0.02843 0.03410 0.03884 0.04185 0.04930 Alpha virt. eigenvalues -- 0.05129 0.05570 0.06128 0.06711 0.07089 Alpha virt. eigenvalues -- 0.07273 0.07875 0.08080 0.08912 0.09264 Alpha virt. eigenvalues -- 0.09634 0.10305 0.10853 0.11317 0.11836 Alpha virt. eigenvalues -- 0.12050 0.12383 0.12977 0.14391 0.14709 Alpha virt. eigenvalues -- 0.15437 0.16623 0.17382 0.18641 0.19381 Alpha virt. eigenvalues -- 0.19761 0.23841 0.30063 0.30640 0.34336 Alpha virt. eigenvalues -- 0.36408 0.36609 0.37589 0.38064 0.38801 Alpha virt. eigenvalues -- 0.39467 0.40628 0.41534 0.42233 0.42652 Alpha virt. eigenvalues -- 0.43322 0.44040 0.44577 0.45192 0.46312 Alpha virt. eigenvalues -- 0.46705 0.47629 0.48503 0.49204 0.50143 Alpha virt. eigenvalues -- 0.51005 0.51174 0.51677 0.52574 0.53127 Alpha virt. eigenvalues -- 0.54812 0.55007 0.55527 0.56963 0.57958 Alpha virt. eigenvalues -- 0.59310 0.59578 0.61328 0.61975 0.63644 Alpha virt. eigenvalues -- 0.64845 0.65552 0.66967 0.68861 0.69442 Alpha virt. eigenvalues -- 0.70448 0.71280 0.72023 0.72188 0.72339 Alpha virt. eigenvalues -- 0.73328 0.73419 0.73926 0.75259 0.75331 Alpha virt. eigenvalues -- 0.76409 0.76908 0.77794 0.78302 0.78696 Alpha virt. eigenvalues -- 0.78862 0.79385 0.79867 0.80790 0.80960 Alpha virt. eigenvalues -- 0.81337 0.82339 0.82982 0.83897 0.84601 Alpha virt. eigenvalues -- 0.84698 0.86381 0.86699 0.87963 0.88718 Alpha virt. eigenvalues -- 0.89216 0.89961 0.91045 0.92249 0.92899 Alpha virt. eigenvalues -- 0.93750 0.94801 0.95688 0.96918 1.01709 Alpha virt. eigenvalues -- 1.03260 1.03801 1.07386 1.09794 1.11643 Alpha virt. eigenvalues -- 1.15434 1.15612 1.16706 1.20895 1.22977 Alpha virt. eigenvalues -- 1.23985 1.27033 1.30073 1.30746 1.31591 Alpha virt. eigenvalues -- 1.34522 1.36385 1.38207 1.38986 1.43202 Alpha virt. eigenvalues -- 1.45473 1.46615 1.47827 1.49600 1.51459 Alpha virt. eigenvalues -- 1.53711 1.55031 1.55789 1.57585 1.58392 Alpha virt. eigenvalues -- 1.58449 1.60258 1.61755 1.64565 1.64913 Alpha virt. eigenvalues -- 1.66406 1.67561 1.68550 1.69297 1.69889 Alpha virt. eigenvalues -- 1.71711 1.72499 1.73603 1.73807 1.75129 Alpha virt. eigenvalues -- 1.75909 1.77040 1.78977 1.80437 1.81344 Alpha virt. eigenvalues -- 1.82572 1.83041 1.83679 1.85090 1.85302 Alpha virt. eigenvalues -- 1.86067 1.86381 1.87666 1.88337 1.90077 Alpha virt. eigenvalues -- 1.90854 1.91684 1.92086 1.93575 1.94653 Alpha virt. eigenvalues -- 1.96897 1.97894 1.99706 2.01658 2.03547 Alpha virt. eigenvalues -- 2.06065 2.06975 2.08245 2.11169 2.12229 Alpha virt. eigenvalues -- 2.13190 2.15634 2.18020 2.18073 2.19550 Alpha virt. eigenvalues -- 2.21001 2.22795 2.23926 2.24438 2.25148 Alpha virt. eigenvalues -- 2.26146 2.27926 2.30114 2.31086 2.32810 Alpha virt. eigenvalues -- 2.33928 2.35967 2.38047 2.39662 2.41312 Alpha virt. eigenvalues -- 2.42318 2.43428 2.46514 2.47540 2.50234 Alpha virt. eigenvalues -- 2.51765 2.53616 2.56124 2.56952 2.58944 Alpha virt. eigenvalues -- 2.61457 2.63992 2.64841 2.65423 2.66104 Alpha virt. eigenvalues -- 2.69739 2.74487 2.84607 2.92163 2.95155 Alpha virt. eigenvalues -- 3.02546 3.06519 3.86187 3.89076 3.99879 Alpha virt. eigenvalues -- 4.00663 4.04780 4.06376 4.06887 4.08325 Alpha virt. eigenvalues -- 4.15001 4.20754 4.23997 4.28527 4.31684 Alpha virt. eigenvalues -- 4.36193 4.42209 4.44920 4.48541 4.51982 Alpha virt. eigenvalues -- 4.56662 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.072873 0.362166 -0.041807 0.004558 -0.000097 -0.000006 2 C 0.362166 5.045763 0.366986 -0.034959 0.001405 -0.000085 3 C -0.041807 0.366986 4.878068 0.327138 -0.013591 -0.003298 4 C 0.004558 -0.034959 0.327138 5.207385 0.337896 -0.039735 5 C -0.000097 0.001405 -0.013591 0.337896 5.031120 0.352850 6 C -0.000006 -0.000085 -0.003298 -0.039735 0.352850 5.056164 7 C 0.000000 0.000005 -0.000001 0.004328 -0.044355 0.360992 8 H -0.000000 -0.000000 0.000000 -0.000120 0.003930 -0.025527 9 H -0.000000 0.000000 -0.000000 -0.000012 -0.003577 -0.034943 10 H -0.000000 -0.000000 -0.000005 0.000073 -0.007160 -0.037044 11 H -0.000000 0.000018 0.000054 -0.005044 -0.030864 0.367131 12 H -0.000008 -0.000464 0.000973 -0.002832 -0.036966 0.376293 13 H -0.000009 0.000402 -0.003028 -0.054237 0.369274 -0.033886 14 N 0.000000 -0.000070 0.002446 -0.046731 0.204852 -0.047968 15 C 0.000000 -0.000002 0.000069 -0.001634 -0.030054 0.003292 16 C 0.000000 -0.000000 0.000002 -0.000188 0.006218 -0.000402 17 C 0.000000 -0.000000 0.000002 -0.000362 0.004097 0.000404 18 C 0.000000 0.000000 0.000016 -0.000301 -0.028116 -0.002996 19 H 0.000000 -0.000000 -0.000001 -0.000235 -0.003570 0.002988 20 H -0.000000 0.000000 -0.000008 0.003021 0.000704 -0.002212 21 H 0.000000 -0.000000 0.000000 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-0.000001 0.000005 0.000417 0.369950 0.374999 3 C -0.000121 -0.000205 -0.000103 0.004485 -0.032301 -0.037243 4 C 0.000002 0.000078 -0.000008 0.001072 -0.004132 -0.003803 5 C 0.000000 0.000002 -0.000000 -0.011809 0.000141 -0.000489 6 C -0.000000 -0.000000 -0.000000 0.000604 -0.000015 0.000354 7 C 0.000000 -0.000000 0.000000 -0.000009 -0.000000 -0.000002 8 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 9 H -0.000000 0.000000 0.000000 -0.000026 -0.000000 -0.000000 10 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H -0.000000 0.000000 0.000000 -0.000005 -0.000000 -0.000006 12 H -0.000000 -0.000000 0.000000 0.000004 0.000014 0.001180 13 H 0.000000 -0.000021 -0.000001 0.019526 -0.000007 0.000043 14 N 0.000000 -0.000000 0.000000 -0.000539 0.000003 -0.000004 15 C 0.000000 0.000009 -0.000001 0.002042 0.000000 -0.000000 16 C -0.000000 -0.000001 -0.000000 -0.000021 -0.000000 0.000000 17 C 0.000000 -0.000000 -0.000000 0.000002 0.000000 -0.000000 18 C -0.000000 -0.000000 0.000000 -0.000019 -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 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 22 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 23 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 24 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 25 O -0.000000 0.000186 -0.000003 -0.046772 0.000000 -0.000000 26 H 0.000002 0.000046 0.000002 -0.000127 0.000497 0.000147 27 H -0.000000 -0.000002 0.000000 -0.000028 0.001486 0.003521 28 H 0.000006 -0.000017 0.000019 0.005364 0.005306 -0.002289 29 N 0.000482 -0.000974 0.002507 -0.084557 -0.007807 0.004063 30 C 0.000847 -0.025125 -0.025714 0.439721 -0.000208 -0.000057 31 C -0.033963 0.358372 0.370615 -0.064926 -0.000005 0.000005 32 C 0.383163 -0.030812 -0.025644 0.002792 0.000054 -0.000006 33 C -0.033771 0.002253 0.004221 0.002654 0.004877 0.000045 34 H 0.004511 0.002032 -0.000251 0.000052 -0.000221 0.000008 35 H -0.007630 -0.000209 -0.000015 -0.000067 0.000086 0.000095 36 H -0.027257 -0.005490 0.000971 -0.000042 -0.000000 0.000000 37 H 0.529774 0.004154 -0.006539 -0.000051 0.000001 -0.000000 38 H 0.004154 0.534376 -0.025556 0.000130 -0.000000 -0.000000 39 H -0.006539 -0.025556 0.494395 0.001613 0.000000 -0.000000 40 O -0.000051 0.000130 0.001613 8.226425 -0.000008 0.000001 41 H 0.000001 -0.000000 0.000000 -0.000008 0.575065 -0.033463 42 H -0.000000 -0.000000 -0.000000 0.000001 -0.033463 0.567048 43 H -0.000001 0.000000 0.000000 -0.000000 -0.002573 -0.002887 44 H 0.000303 0.000000 -0.000004 -0.000004 -0.003965 0.004707 45 H -0.000005 -0.000000 0.000000 -0.000002 0.004752 -0.004282 46 H 0.000000 0.000082 0.000040 0.105991 0.000000 -0.000000 43 44 45 46 1 C 0.377895 0.379522 0.378769 0.000000 2 C -0.026497 -0.037313 -0.034294 -0.000004 3 C 0.003953 -0.006186 -0.004825 -0.000243 4 C -0.000120 0.000099 -0.000049 0.000672 5 C 0.000001 -0.000003 0.000013 0.002952 6 C 0.000000 0.000000 -0.000004 -0.000067 7 C 0.000000 -0.000000 -0.000000 -0.000011 8 H -0.000000 0.000000 0.000000 -0.000000 9 H 0.000000 -0.000000 -0.000000 -0.000001 10 H 0.000000 -0.000000 0.000000 0.000008 11 H 0.000000 -0.000000 -0.000000 0.000001 12 H -0.000001 0.000001 0.000020 0.000010 13 H 0.000000 -0.000000 -0.000007 -0.000621 14 N -0.000000 -0.000000 0.000000 -0.001406 15 C -0.000000 -0.000000 0.000000 -0.007522 16 C -0.000000 -0.000000 0.000000 0.002517 17 C -0.000000 0.000000 0.000000 -0.000106 18 C 0.000000 -0.000000 -0.000000 -0.000105 19 H -0.000000 -0.000000 0.000000 0.000004 20 H 0.000000 -0.000000 0.000000 -0.000005 21 H -0.000000 -0.000000 -0.000000 0.000002 22 H 0.000000 -0.000000 0.000000 0.000001 23 H -0.000000 -0.000000 -0.000000 -0.000081 24 H 0.000000 0.000000 -0.000000 -0.000081 25 O -0.000000 -0.000000 0.000000 0.149869 26 H 0.000003 0.000007 -0.000001 0.000030 27 H -0.000014 0.000002 0.000013 -0.000014 28 H -0.000011 -0.000454 0.005608 -0.000372 29 N 0.000040 0.004137 -0.000541 0.000819 30 C 0.000001 0.000137 -0.000057 -0.007609 31 C -0.000000 0.000003 -0.000000 -0.000468 32 C 0.000002 -0.000179 0.000004 0.000047 33 C 0.000001 -0.001004 0.000233 -0.000110 34 H -0.000003 0.000158 -0.000007 0.000025 35 H -0.000056 0.003814 -0.000101 -0.000001 36 H 0.000000 0.000001 0.000000 0.000001 37 H -0.000001 0.000303 -0.000005 0.000000 38 H 0.000000 0.000000 -0.000000 0.000082 39 H 0.000000 -0.000004 0.000000 0.000040 40 O -0.000000 -0.000004 -0.000002 0.105991 41 H -0.002573 -0.003965 0.004752 0.000000 42 H -0.002887 0.004707 -0.004282 -0.000000 43 H 0.526525 -0.027650 -0.026879 0.000000 44 H -0.027650 0.555517 -0.029906 0.000000 45 H -0.026879 -0.029906 0.548464 0.000000 46 H 0.000000 0.000000 0.000000 0.259270 Mulliken charges: 1 1 C -0.457182 2 C -0.302880 3 C 0.039722 4 C -0.300476 5 C -0.028595 6 C -0.290323 7 C -0.461105 8 H 0.185818 9 H 0.170670 10 H 0.147628 11 H 0.159204 12 H 0.174022 13 H 0.196043 14 N -0.393029 15 C 0.607205 16 C -0.366507 17 C -0.317961 18 C -0.148560 19 H 0.202491 20 H 0.197784 21 H 0.201403 22 H 0.191773 23 H 0.223680 24 H 0.219803 25 O -0.571214 26 H 0.155620 27 H 0.174048 28 H 0.178525 29 N -0.412116 30 C 0.614103 31 C -0.374672 32 C -0.305105 33 C -0.143752 34 H 0.167699 35 H 0.187907 36 H 0.182617 37 H 0.186065 38 H 0.186693 39 H 0.209450 40 O -0.603862 41 H 0.159473 42 H 0.161793 43 H 0.178270 44 H 0.158259 45 H 0.163084 46 H 0.496487 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042431 2 C 0.018386 3 C 0.218247 4 C 0.029192 5 C 0.167448 6 C 0.042903 7 C 0.043011 14 N -0.393029 15 C 0.607205 16 C 0.076976 17 C 0.075215 18 C 0.251715 25 O -0.074727 29 N -0.412116 30 C 0.614103 31 C 0.021471 32 C 0.063577 33 C 0.211853 40 O -0.603862 Electronic spatial extent (au): = 5756.4249 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7277 Y= -0.3424 Z= -3.3440 Tot= 4.3290 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.3942 YY= -95.9241 ZZ= -110.3590 XY= 1.0762 XZ= -2.1595 YZ= 3.3898 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 26.4982 YY= -6.0317 ZZ= -20.4665 XY= 1.0762 XZ= -2.1595 YZ= 3.3898 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 50.7256 YYY= -12.4231 ZZZ= -4.0034 XYY= -5.3762 XXY= -36.6109 XXZ= -24.6381 XZZ= 9.4789 YZZ= -0.4112 YYZ= -0.2297 XYZ= 8.5631 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4066.7689 YYYY= -1943.8498 ZZZZ= -726.9807 XXXY= -46.2580 XXXZ= -51.2365 YYYX= 12.7896 YYYZ= 8.9561 ZZZX= -12.3592 ZZZY= -0.3840 XXYY= -974.2723 XXZZ= -858.4460 YYZZ= -450.6173 XXYZ= 3.0279 YYXZ= -2.3957 ZZXY= 8.8982 N-N= 1.612205378207D+03 E-N=-5.172255947497D+03 KE= 8.394892327708D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-31G(d)\C15H27N2O2(1+)\BESSELMAN\07- May-2024\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C15H27O2N2(+ 1)\\1,1\C,-0.3504587224,-0.6740643122,0.7188893987\C,-0.0199751574,0.1 804509289,1.9477420731\C,1.4821200565,0.4347737804,2.1513748179\C,1.82 17634087,1.0407209802,3.5499589384\C,2.9797903238,0.2734468264,4.24497 61965\C,2.4842045898,-0.8851146144,5.1256741758\C,3.5909041251,-1.8149 295036,5.6329450064\H,3.1634286698,-2.6367211207,6.2149160741\H,4.1515 677597,-2.2539397549,4.8000422287\H,4.3081413651,-1.2957091941,6.27926 06994\H,1.8869604732,-0.4940874564,5.9596096674\H,1.7843221066,-1.4624 045927,4.5084491548\H,3.6160003945,-0.1495176633,3.4673265204\N,3.8573 995212,1.1972099929,5.0093120114\C,5.0176959439,1.6664151274,4.5936493 826\C,5.709879938,2.471399237,5.6554156971\C,4.5717870877,2.7731131899 ,6.6492879169\C,3.5391927464,1.6587427745,6.3861475004\H,3.642412,0.81 59377966,7.0761303751\H,2.5049676489,2.0098179194,6.4232671002\H,4.905 4532529,2.7807030411,7.6881799095\H,4.1331165778,3.7510569,6.431293057 7\H,6.5047992919,1.8514905596,6.0909642534\H,6.1886668243,3.3547417214 ,5.2263439124\O,5.5766790578,1.4952433467,3.4451278668\H,2.0921373791, 2.0952715539,3.4269292374\H,0.9336140298,1.0218768247,4.1921308377\H,1 .9900251922,-0.5334450353,2.0675874663\N,2.0625120425,1.2570948134,1.0 66501791\C,3.3903060533,1.2893167711,0.845331566\C,3.7078566934,2.3013 223811,-0.236883474\C,2.3294587248,2.6664103453,-0.8130095218\C,1.3450 048239,2.3097713646,0.3198289835\H,1.1445156851,3.164988701,0.97990352 46\H,0.3892025229,1.9430621059,-0.0556898649\H,2.2467440703,3.71384408 09,-1.11002773\H,2.1149406361,2.0509369362,-1.6917373982\H,4.210609006 2,3.1575874167,0.2327247251\H,4.408764358,1.8799046456,-0.9622200818\O ,4.223793869,0.5986989966,1.4735202818\H,-0.5663324711,1.132327565,1.9 237826225\H,-0.3750681723,-0.3408777978,2.8449751914\H,-1.4301252055,- 0.8354051932,0.6439785584\H,-0.018655576,-0.2125642472,-0.217071931\H, 0.1293195841,-1.6571618926,0.7867877324\H,5.029579539,1.0743764055,2.6 821462084\\Version=ES64L-G16RevC.01\State=1-A\HF=-847.6475708\RMSD=9.0 49e-09\RMSF=1.712e-05\Dipole=-0.1794553,1.0669443,1.3153716\Quadrupole =-6.0893301,-7.8550505,13.9443806,5.2443584,12.2963023,-2.0340923\PG=C 01 [X(C15H27N2O2)]\\@ The archive entry for this job was punched. THE FIRST MORNING OF CREATION WROTE WHAT THE LAST DAWN OF RECKONING SHALL READ. -- OMAR KHAYYAM Job cpu time: 0 days 3 hours 10 minutes 42.8 seconds. Elapsed time: 0 days 3 hours 12 minutes 57.5 seconds. File lengths (MBytes): RWF= 78 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 16 at Tue May 7 14:24:21 2024. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/134864/Gau-1891055.chk" -------------- C15H27O2N2(+1) -------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.3504587224,-0.6740643122,0.7188893987 C,0,-0.0199751574,0.1804509289,1.9477420731 C,0,1.4821200565,0.4347737804,2.1513748179 C,0,1.8217634087,1.0407209802,3.5499589384 C,0,2.9797903238,0.2734468264,4.2449761965 C,0,2.4842045898,-0.8851146144,5.1256741758 C,0,3.5909041251,-1.8149295036,5.6329450064 H,0,3.1634286698,-2.6367211207,6.2149160741 H,0,4.1515677597,-2.2539397549,4.8000422287 H,0,4.3081413651,-1.2957091941,6.2792606994 H,0,1.8869604732,-0.4940874564,5.9596096674 H,0,1.7843221066,-1.4624045927,4.5084491548 H,0,3.6160003945,-0.1495176633,3.4673265204 N,0,3.8573995212,1.1972099929,5.0093120114 C,0,5.0176959439,1.6664151274,4.5936493826 C,0,5.709879938,2.471399237,5.6554156971 C,0,4.5717870877,2.7731131899,6.6492879169 C,0,3.5391927464,1.6587427745,6.3861475004 H,0,3.642412,0.8159377966,7.0761303751 H,0,2.5049676489,2.0098179194,6.4232671002 H,0,4.9054532529,2.7807030411,7.6881799095 H,0,4.1331165778,3.7510569,6.4312930577 H,0,6.5047992919,1.8514905596,6.0909642534 H,0,6.1886668243,3.3547417214,5.2263439124 O,0,5.5766790578,1.4952433467,3.4451278668 H,0,2.0921373791,2.0952715539,3.4269292374 H,0,0.9336140298,1.0218768247,4.1921308377 H,0,1.9900251922,-0.5334450353,2.0675874663 N,0,2.0625120425,1.2570948134,1.066501791 C,0,3.3903060533,1.2893167711,0.845331566 C,0,3.7078566934,2.3013223811,-0.236883474 C,0,2.3294587248,2.6664103453,-0.8130095218 C,0,1.3450048239,2.3097713646,0.3198289835 H,0,1.1445156851,3.164988701,0.9799035246 H,0,0.3892025229,1.9430621059,-0.0556898649 H,0,2.2467440703,3.7138440809,-1.11002773 H,0,2.1149406361,2.0509369362,-1.6917373982 H,0,4.2106090062,3.1575874167,0.2327247251 H,0,4.408764358,1.8799046456,-0.9622200818 O,0,4.223793869,0.5986989966,1.4735202818 H,0,-0.5663324711,1.132327565,1.9237826225 H,0,-0.3750681723,-0.3408777978,2.8449751914 H,0,-1.4301252055,-0.8354051932,0.6439785584 H,0,-0.018655576,-0.2125642472,-0.217071931 H,0,0.1293195841,-1.6571618926,0.7867877324 H,0,5.029579539,1.0743764055,2.6821462084 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5328 calculate D2E/DX2 analytically ! ! R2 R(1,43) 1.0942 calculate D2E/DX2 analytically ! ! R3 R(1,44) 1.095 calculate D2E/DX2 analytically ! ! R4 R(1,45) 1.096 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.537 calculate D2E/DX2 analytically ! ! R6 R(2,41) 1.0978 calculate D2E/DX2 analytically ! ! R7 R(2,42) 1.0968 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5616 calculate D2E/DX2 analytically ! ! R9 R(3,28) 1.0966 calculate D2E/DX2 analytically ! ! R10 R(3,29) 1.4799 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5533 calculate D2E/DX2 analytically ! ! R12 R(4,26) 1.0956 calculate D2E/DX2 analytically ! ! R13 R(4,27) 1.0962 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.5374 calculate D2E/DX2 analytically ! ! R15 R(5,13) 1.0901 calculate D2E/DX2 analytically ! ! R16 R(5,14) 1.4858 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.5319 calculate D2E/DX2 analytically ! ! R18 R(6,11) 1.0977 calculate D2E/DX2 analytically ! ! R19 R(6,12) 1.0973 calculate D2E/DX2 analytically ! ! R20 R(7,8) 1.094 calculate D2E/DX2 analytically ! ! R21 R(7,9) 1.0958 calculate D2E/DX2 analytically ! ! R22 R(7,10) 1.0962 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.3188 calculate D2E/DX2 analytically ! ! R24 R(14,18) 1.4866 calculate D2E/DX2 analytically ! ! R25 R(15,16) 1.5015 calculate D2E/DX2 analytically ! ! R26 R(15,25) 1.2887 calculate D2E/DX2 analytically ! ! R27 R(16,17) 1.5408 calculate D2E/DX2 analytically ! ! R28 R(16,23) 1.0981 calculate D2E/DX2 analytically ! ! R29 R(16,24) 1.0925 calculate D2E/DX2 analytically ! ! R30 R(17,18) 1.5419 calculate D2E/DX2 analytically ! ! R31 R(17,21) 1.0912 calculate D2E/DX2 analytically ! ! R32 R(17,22) 1.0938 calculate D2E/DX2 analytically ! ! R33 R(18,19) 1.0941 calculate D2E/DX2 analytically ! ! R34 R(18,20) 1.0928 calculate D2E/DX2 analytically ! ! R35 R(25,46) 1.0289 calculate D2E/DX2 analytically ! ! R36 R(29,30) 1.3465 calculate D2E/DX2 analytically ! ! R37 R(29,33) 1.4766 calculate D2E/DX2 analytically ! ! R38 R(30,31) 1.5153 calculate D2E/DX2 analytically ! ! R39 R(30,40) 1.2515 calculate D2E/DX2 analytically ! ! R40 R(31,32) 1.5379 calculate D2E/DX2 analytically ! ! R41 R(31,38) 1.0984 calculate D2E/DX2 analytically ! ! R42 R(31,39) 1.0932 calculate D2E/DX2 analytically ! ! R43 R(32,33) 1.5426 calculate D2E/DX2 analytically ! ! R44 R(32,36) 1.0919 calculate D2E/DX2 analytically ! ! R45 R(32,37) 1.0941 calculate D2E/DX2 analytically ! ! R46 R(33,34) 1.0988 calculate D2E/DX2 analytically ! ! R47 R(33,35) 1.0904 calculate D2E/DX2 analytically ! ! R48 R(40,46) 1.5285 calculate D2E/DX2 analytically ! ! A1 A(2,1,43) 110.4765 calculate D2E/DX2 analytically ! ! A2 A(2,1,44) 112.6412 calculate D2E/DX2 analytically ! ! A3 A(2,1,45) 110.8546 calculate D2E/DX2 analytically ! ! A4 A(43,1,44) 107.614 calculate D2E/DX2 analytically ! ! A5 A(43,1,45) 107.6923 calculate D2E/DX2 analytically ! ! A6 A(44,1,45) 107.3576 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 114.1524 calculate D2E/DX2 analytically ! ! A8 A(1,2,41) 111.0132 calculate D2E/DX2 analytically ! ! A9 A(1,2,42) 108.7266 calculate D2E/DX2 analytically ! ! A10 A(3,2,41) 110.2305 calculate D2E/DX2 analytically ! ! A11 A(3,2,42) 106.6589 calculate D2E/DX2 analytically ! ! A12 A(41,2,42) 105.5972 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 113.292 calculate D2E/DX2 analytically ! ! A14 A(2,3,28) 107.2436 calculate D2E/DX2 analytically ! ! A15 A(2,3,29) 112.216 calculate D2E/DX2 analytically ! ! A16 A(4,3,28) 108.0779 calculate D2E/DX2 analytically ! ! A17 A(4,3,29) 110.8329 calculate D2E/DX2 analytically ! ! A18 A(28,3,29) 104.6531 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 111.7904 calculate D2E/DX2 analytically ! ! A20 A(3,4,26) 109.0625 calculate D2E/DX2 analytically ! ! A21 A(3,4,27) 109.9861 calculate D2E/DX2 analytically ! ! A22 A(5,4,26) 109.9817 calculate D2E/DX2 analytically ! ! A23 A(5,4,27) 109.4771 calculate D2E/DX2 analytically ! ! A24 A(26,4,27) 106.3969 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 112.8453 calculate D2E/DX2 analytically ! ! A26 A(4,5,13) 107.9122 calculate D2E/DX2 analytically ! ! A27 A(4,5,14) 111.3096 calculate D2E/DX2 analytically ! ! A28 A(6,5,13) 107.7215 calculate D2E/DX2 analytically ! ! A29 A(6,5,14) 111.3605 calculate D2E/DX2 analytically ! ! A30 A(13,5,14) 105.276 calculate D2E/DX2 analytically ! ! A31 A(5,6,7) 114.4707 calculate D2E/DX2 analytically ! ! A32 A(5,6,11) 110.007 calculate D2E/DX2 analytically ! ! A33 A(5,6,12) 106.2511 calculate D2E/DX2 analytically ! ! A34 A(7,6,11) 110.9592 calculate D2E/DX2 analytically ! ! A35 A(7,6,12) 109.1309 calculate D2E/DX2 analytically ! ! A36 A(11,6,12) 105.5275 calculate D2E/DX2 analytically ! ! A37 A(6,7,8) 110.4765 calculate D2E/DX2 analytically ! ! A38 A(6,7,9) 111.1683 calculate D2E/DX2 analytically ! ! A39 A(6,7,10) 112.3597 calculate D2E/DX2 analytically ! ! A40 A(8,7,9) 107.6574 calculate D2E/DX2 analytically ! ! A41 A(8,7,10) 107.3264 calculate D2E/DX2 analytically ! ! A42 A(9,7,10) 107.6452 calculate D2E/DX2 analytically ! ! A43 A(5,14,15) 125.3605 calculate D2E/DX2 analytically ! ! A44 A(5,14,18) 122.8896 calculate D2E/DX2 analytically ! ! A45 A(15,14,18) 111.7022 calculate D2E/DX2 analytically ! ! A46 A(14,15,16) 111.9291 calculate D2E/DX2 analytically ! ! A47 A(14,15,25) 127.97 calculate D2E/DX2 analytically ! ! A48 A(16,15,25) 120.0963 calculate D2E/DX2 analytically ! ! A49 A(15,16,17) 102.7445 calculate D2E/DX2 analytically ! ! A50 A(15,16,23) 108.1517 calculate D2E/DX2 analytically ! ! A51 A(15,16,24) 110.9639 calculate D2E/DX2 analytically ! ! A52 A(17,16,23) 112.9166 calculate D2E/DX2 analytically ! ! A53 A(17,16,24) 114.7525 calculate D2E/DX2 analytically ! ! A54 A(23,16,24) 107.1551 calculate D2E/DX2 analytically ! ! A55 A(16,17,18) 104.0673 calculate D2E/DX2 analytically ! ! A56 A(16,17,21) 112.931 calculate D2E/DX2 analytically ! ! A57 A(16,17,22) 110.0452 calculate D2E/DX2 analytically ! ! A58 A(18,17,21) 111.8575 calculate D2E/DX2 analytically ! ! A59 A(18,17,22) 110.0964 calculate D2E/DX2 analytically ! ! A60 A(21,17,22) 107.8288 calculate D2E/DX2 analytically ! ! A61 A(14,18,17) 103.8334 calculate D2E/DX2 analytically ! ! A62 A(14,18,19) 108.9493 calculate D2E/DX2 analytically ! ! A63 A(14,18,20) 109.4979 calculate D2E/DX2 analytically ! ! A64 A(17,18,19) 112.7019 calculate D2E/DX2 analytically ! ! A65 A(17,18,20) 113.317 calculate D2E/DX2 analytically ! ! A66 A(19,18,20) 108.3809 calculate D2E/DX2 analytically ! ! A67 A(15,25,46) 118.9844 calculate D2E/DX2 analytically ! ! A68 A(3,29,30) 121.3634 calculate D2E/DX2 analytically ! ! A69 A(3,29,33) 125.1874 calculate D2E/DX2 analytically ! ! A70 A(30,29,33) 112.2746 calculate D2E/DX2 analytically ! ! A71 A(29,30,31) 109.8736 calculate D2E/DX2 analytically ! ! A72 A(29,30,40) 124.1314 calculate D2E/DX2 analytically ! ! A73 A(31,30,40) 125.9767 calculate D2E/DX2 analytically ! ! A74 A(30,31,32) 103.784 calculate D2E/DX2 analytically ! ! A75 A(30,31,38) 108.1319 calculate D2E/DX2 analytically ! ! A76 A(30,31,39) 110.5354 calculate D2E/DX2 analytically ! ! A77 A(32,31,38) 112.6648 calculate D2E/DX2 analytically ! ! A78 A(32,31,39) 114.6847 calculate D2E/DX2 analytically ! ! A79 A(38,31,39) 106.9018 calculate D2E/DX2 analytically ! ! A80 A(31,32,33) 104.0042 calculate D2E/DX2 analytically ! ! A81 A(31,32,36) 113.424 calculate D2E/DX2 analytically ! ! A82 A(31,32,37) 110.0641 calculate D2E/DX2 analytically ! ! A83 A(33,32,36) 111.9134 calculate D2E/DX2 analytically ! ! A84 A(33,32,37) 109.5503 calculate D2E/DX2 analytically ! ! A85 A(36,32,37) 107.8377 calculate D2E/DX2 analytically ! ! A86 A(29,33,32) 103.065 calculate D2E/DX2 analytically ! ! A87 A(29,33,34) 109.8624 calculate D2E/DX2 analytically ! ! A88 A(29,33,35) 111.119 calculate D2E/DX2 analytically ! ! A89 A(32,33,34) 112.1889 calculate D2E/DX2 analytically ! ! A90 A(32,33,35) 112.596 calculate D2E/DX2 analytically ! ! A91 A(34,33,35) 107.9806 calculate D2E/DX2 analytically ! ! A92 A(30,40,46) 125.1877 calculate D2E/DX2 analytically ! ! A93 A(25,46,40) 173.7173 calculate D2E/DX2 analytically ! ! D1 D(43,1,2,3) 178.7637 calculate D2E/DX2 analytically ! ! D2 D(43,1,2,41) -55.9107 calculate D2E/DX2 analytically ! ! D3 D(43,1,2,42) 59.833 calculate D2E/DX2 analytically ! ! D4 D(44,1,2,3) -60.8559 calculate D2E/DX2 analytically ! ! D5 D(44,1,2,41) 64.4696 calculate D2E/DX2 analytically ! ! D6 D(44,1,2,42) -179.7867 calculate D2E/DX2 analytically ! ! D7 D(45,1,2,3) 59.4626 calculate D2E/DX2 analytically ! ! D8 D(45,1,2,41) -175.2119 calculate D2E/DX2 analytically ! ! D9 D(45,1,2,42) -59.4682 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) -167.8882 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,28) -48.7207 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,29) 65.6651 calculate D2E/DX2 analytically ! ! D13 D(41,2,3,4) 66.3738 calculate D2E/DX2 analytically ! ! D14 D(41,2,3,28) -174.4586 calculate D2E/DX2 analytically ! ! D15 D(41,2,3,29) -60.0729 calculate D2E/DX2 analytically ! ! D16 D(42,2,3,4) -47.7922 calculate D2E/DX2 analytically ! ! D17 D(42,2,3,28) 71.3753 calculate D2E/DX2 analytically ! ! D18 D(42,2,3,29) -174.2389 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) 130.9828 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,26) -107.1799 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,27) 9.1463 calculate D2E/DX2 analytically ! ! D22 D(28,3,4,5) 12.296 calculate D2E/DX2 analytically ! ! D23 D(28,3,4,26) 134.1333 calculate D2E/DX2 analytically ! ! D24 D(28,3,4,27) -109.5405 calculate D2E/DX2 analytically ! ! D25 D(29,3,4,5) -101.8416 calculate D2E/DX2 analytically ! ! D26 D(29,3,4,26) 19.9957 calculate D2E/DX2 analytically ! ! D27 D(29,3,4,27) 136.3219 calculate D2E/DX2 analytically ! ! D28 D(2,3,29,30) -161.3824 calculate D2E/DX2 analytically ! ! D29 D(2,3,29,33) 31.9792 calculate D2E/DX2 analytically ! ! D30 D(4,3,29,30) 70.8533 calculate D2E/DX2 analytically ! ! D31 D(4,3,29,33) -95.7851 calculate D2E/DX2 analytically ! ! D32 D(28,3,29,30) -45.4214 calculate D2E/DX2 analytically ! ! D33 D(28,3,29,33) 147.9402 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,6) -90.4291 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,13) 28.472 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,14) 143.5147 calculate D2E/DX2 analytically ! ! D37 D(26,4,5,6) 148.264 calculate D2E/DX2 analytically ! ! D38 D(26,4,5,13) -92.835 calculate D2E/DX2 analytically ! ! D39 D(26,4,5,14) 22.2077 calculate D2E/DX2 analytically ! ! D40 D(27,4,5,6) 31.6998 calculate D2E/DX2 analytically ! ! D41 D(27,4,5,13) 150.6008 calculate D2E/DX2 analytically ! ! D42 D(27,4,5,14) -94.3565 calculate D2E/DX2 analytically ! ! D43 D(4,5,6,7) 169.8943 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,11) -64.3764 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,12) 49.3824 calculate D2E/DX2 analytically ! ! D46 D(13,5,6,7) 50.8825 calculate D2E/DX2 analytically ! ! D47 D(13,5,6,11) 176.6118 calculate D2E/DX2 analytically ! ! D48 D(13,5,6,12) -69.6295 calculate D2E/DX2 analytically ! ! D49 D(14,5,6,7) -64.0766 calculate D2E/DX2 analytically ! ! D50 D(14,5,6,11) 61.6526 calculate D2E/DX2 analytically ! ! D51 D(14,5,6,12) 175.4114 calculate D2E/DX2 analytically ! ! D52 D(4,5,14,15) -99.7633 calculate D2E/DX2 analytically ! ! D53 D(4,5,14,18) 82.961 calculate D2E/DX2 analytically ! ! D54 D(6,5,14,15) 133.3644 calculate D2E/DX2 analytically ! ! D55 D(6,5,14,18) -43.9113 calculate D2E/DX2 analytically ! ! D56 D(13,5,14,15) 16.9007 calculate D2E/DX2 analytically ! ! D57 D(13,5,14,18) -160.3749 calculate D2E/DX2 analytically ! ! D58 D(5,6,7,8) -177.599 calculate D2E/DX2 analytically ! ! D59 D(5,6,7,9) -58.1392 calculate D2E/DX2 analytically ! ! D60 D(5,6,7,10) 62.5761 calculate D2E/DX2 analytically ! ! D61 D(11,6,7,8) 57.1707 calculate D2E/DX2 analytically ! ! D62 D(11,6,7,9) 176.6305 calculate D2E/DX2 analytically ! ! D63 D(11,6,7,10) -62.6542 calculate D2E/DX2 analytically ! ! D64 D(12,6,7,8) -58.6973 calculate D2E/DX2 analytically ! ! D65 D(12,6,7,9) 60.7626 calculate D2E/DX2 analytically ! ! D66 D(12,6,7,10) -178.5221 calculate D2E/DX2 analytically ! ! D67 D(5,14,15,16) -174.6563 calculate D2E/DX2 analytically ! ! D68 D(5,14,15,25) 4.5482 calculate D2E/DX2 analytically ! ! D69 D(18,14,15,16) 2.8817 calculate D2E/DX2 analytically ! ! D70 D(18,14,15,25) -177.9138 calculate D2E/DX2 analytically ! ! D71 D(5,14,18,17) -169.9506 calculate D2E/DX2 analytically ! ! D72 D(5,14,18,19) 69.7324 calculate D2E/DX2 analytically ! ! D73 D(5,14,18,20) -48.6433 calculate D2E/DX2 analytically ! ! D74 D(15,14,18,17) 12.4404 calculate D2E/DX2 analytically ! ! D75 D(15,14,18,19) -107.8765 calculate D2E/DX2 analytically ! ! D76 D(15,14,18,20) 133.7478 calculate D2E/DX2 analytically ! ! D77 D(14,15,16,17) -16.863 calculate D2E/DX2 analytically ! ! D78 D(14,15,16,23) 102.7597 calculate D2E/DX2 analytically ! ! D79 D(14,15,16,24) -139.9807 calculate D2E/DX2 analytically ! ! D80 D(25,15,16,17) 163.8619 calculate D2E/DX2 analytically ! ! D81 D(25,15,16,23) -76.5155 calculate D2E/DX2 analytically ! ! D82 D(25,15,16,24) 40.7441 calculate D2E/DX2 analytically ! ! D83 D(14,15,25,46) 10.6247 calculate D2E/DX2 analytically ! ! D84 D(16,15,25,46) -170.2283 calculate D2E/DX2 analytically ! ! D85 D(15,16,17,18) 23.0588 calculate D2E/DX2 analytically ! ! D86 D(15,16,17,21) 144.5757 calculate D2E/DX2 analytically ! ! D87 D(15,16,17,22) -94.8776 calculate D2E/DX2 analytically ! ! D88 D(23,16,17,18) -93.1976 calculate D2E/DX2 analytically ! ! D89 D(23,16,17,21) 28.3192 calculate D2E/DX2 analytically ! ! D90 D(23,16,17,22) 148.8659 calculate D2E/DX2 analytically ! ! D91 D(24,16,17,18) 143.6033 calculate D2E/DX2 analytically ! ! D92 D(24,16,17,21) -94.8798 calculate D2E/DX2 analytically ! ! D93 D(24,16,17,22) 25.6669 calculate D2E/DX2 analytically ! ! D94 D(16,17,18,14) -21.8144 calculate D2E/DX2 analytically ! ! D95 D(16,17,18,19) 95.9302 calculate D2E/DX2 analytically ! ! D96 D(16,17,18,20) -140.5291 calculate D2E/DX2 analytically ! ! D97 D(21,17,18,14) -144.0427 calculate D2E/DX2 analytically ! ! D98 D(21,17,18,19) -26.2981 calculate D2E/DX2 analytically ! ! D99 D(21,17,18,20) 97.2426 calculate D2E/DX2 analytically ! ! D100 D(22,17,18,14) 96.0867 calculate D2E/DX2 analytically ! ! D101 D(22,17,18,19) -146.1687 calculate D2E/DX2 analytically ! ! D102 D(22,17,18,20) -22.628 calculate D2E/DX2 analytically ! ! D103 D(15,25,46,40) 111.8992 calculate D2E/DX2 analytically ! ! D104 D(3,29,30,31) -174.9573 calculate D2E/DX2 analytically ! ! D105 D(3,29,30,40) 3.5639 calculate D2E/DX2 analytically ! ! D106 D(33,29,30,31) -6.734 calculate D2E/DX2 analytically ! ! D107 D(33,29,30,40) 171.7872 calculate D2E/DX2 analytically ! ! D108 D(3,29,33,32) -171.2435 calculate D2E/DX2 analytically ! ! D109 D(3,29,33,34) 69.0173 calculate D2E/DX2 analytically ! ! D110 D(3,29,33,35) -50.4145 calculate D2E/DX2 analytically ! ! D111 D(30,29,33,32) 21.0689 calculate D2E/DX2 analytically ! ! D112 D(30,29,33,34) -98.6703 calculate D2E/DX2 analytically ! ! D113 D(30,29,33,35) 141.8979 calculate D2E/DX2 analytically ! ! D114 D(29,30,31,32) -10.6517 calculate D2E/DX2 analytically ! ! D115 D(29,30,31,38) 109.2051 calculate D2E/DX2 analytically ! ! D116 D(29,30,31,39) -134.093 calculate D2E/DX2 analytically ! ! D117 D(40,30,31,32) 170.8609 calculate D2E/DX2 analytically ! ! D118 D(40,30,31,38) -69.2823 calculate D2E/DX2 analytically ! ! D119 D(40,30,31,39) 47.4195 calculate D2E/DX2 analytically ! ! D120 D(29,30,40,46) -96.2875 calculate D2E/DX2 analytically ! ! D121 D(31,30,40,46) 81.9939 calculate D2E/DX2 analytically ! ! D122 D(30,31,32,33) 22.554 calculate D2E/DX2 analytically ! ! D123 D(30,31,32,36) 144.3727 calculate D2E/DX2 analytically ! ! D124 D(30,31,32,37) -94.721 calculate D2E/DX2 analytically ! ! D125 D(38,31,32,33) -94.1702 calculate D2E/DX2 analytically ! ! D126 D(38,31,32,36) 27.6485 calculate D2E/DX2 analytically ! ! D127 D(38,31,32,37) 148.5549 calculate D2E/DX2 analytically ! ! D128 D(39,31,32,33) 143.2358 calculate D2E/DX2 analytically ! ! D129 D(39,31,32,36) -94.9455 calculate D2E/DX2 analytically ! ! D130 D(39,31,32,37) 25.9609 calculate D2E/DX2 analytically ! ! D131 D(31,32,33,29) -26.088 calculate D2E/DX2 analytically ! ! D132 D(31,32,33,34) 92.0332 calculate D2E/DX2 analytically ! ! D133 D(31,32,33,35) -145.904 calculate D2E/DX2 analytically ! ! D134 D(36,32,33,29) -148.9041 calculate D2E/DX2 analytically ! ! D135 D(36,32,33,34) -30.7829 calculate D2E/DX2 analytically ! ! D136 D(36,32,33,35) 91.2799 calculate D2E/DX2 analytically ! ! D137 D(37,32,33,29) 91.5431 calculate D2E/DX2 analytically ! ! D138 D(37,32,33,34) -150.3357 calculate D2E/DX2 analytically ! ! D139 D(37,32,33,35) -28.2728 calculate D2E/DX2 analytically ! ! D140 D(30,40,46,25) -36.2094 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.350459 -0.674064 0.718889 2 6 0 -0.019975 0.180451 1.947742 3 6 0 1.482120 0.434774 2.151375 4 6 0 1.821763 1.040721 3.549959 5 6 0 2.979790 0.273447 4.244976 6 6 0 2.484205 -0.885115 5.125674 7 6 0 3.590904 -1.814930 5.632945 8 1 0 3.163429 -2.636721 6.214916 9 1 0 4.151568 -2.253940 4.800042 10 1 0 4.308141 -1.295709 6.279261 11 1 0 1.886960 -0.494087 5.959610 12 1 0 1.784322 -1.462405 4.508449 13 1 0 3.616000 -0.149518 3.467327 14 7 0 3.857400 1.197210 5.009312 15 6 0 5.017696 1.666415 4.593649 16 6 0 5.709880 2.471399 5.655416 17 6 0 4.571787 2.773113 6.649288 18 6 0 3.539193 1.658743 6.386148 19 1 0 3.642412 0.815938 7.076130 20 1 0 2.504968 2.009818 6.423267 21 1 0 4.905453 2.780703 7.688180 22 1 0 4.133117 3.751057 6.431293 23 1 0 6.504799 1.851491 6.090964 24 1 0 6.188667 3.354742 5.226344 25 8 0 5.576679 1.495243 3.445128 26 1 0 2.092137 2.095272 3.426929 27 1 0 0.933614 1.021877 4.192131 28 1 0 1.990025 -0.533445 2.067587 29 7 0 2.062512 1.257095 1.066502 30 6 0 3.390306 1.289317 0.845332 31 6 0 3.707857 2.301322 -0.236883 32 6 0 2.329459 2.666410 -0.813010 33 6 0 1.345005 2.309771 0.319829 34 1 0 1.144516 3.164989 0.979904 35 1 0 0.389203 1.943062 -0.055690 36 1 0 2.246744 3.713844 -1.110028 37 1 0 2.114941 2.050937 -1.691737 38 1 0 4.210609 3.157587 0.232725 39 1 0 4.408764 1.879905 -0.962220 40 8 0 4.223794 0.598699 1.473520 41 1 0 -0.566332 1.132328 1.923783 42 1 0 -0.375068 -0.340878 2.844975 43 1 0 -1.430125 -0.835405 0.643979 44 1 0 -0.018656 -0.212564 -0.217072 45 1 0 0.129320 -1.657162 0.786788 46 1 0 5.029580 1.074376 2.682146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532806 0.000000 3 C 2.576797 1.537022 0.000000 4 C 3.959039 2.588274 1.561591 0.000000 5 C 4.941824 3.779488 2.579188 1.553314 0.000000 6 C 5.244007 4.183969 3.404811 2.574985 1.537367 7 C 6.401864 5.531791 4.650749 3.952648 2.580936 8 H 6.812176 6.023229 5.364070 4.735572 3.519015 9 H 6.278539 5.609246 4.622831 4.224392 2.840571 10 H 7.280572 6.298706 5.293431 4.369218 2.892245 11 H 5.701192 4.492937 3.940727 2.857675 2.173328 12 H 4.420354 3.537186 3.040791 2.680624 2.124086 13 H 4.854055 3.954533 2.574213 2.154712 1.090138 14 N 6.294082 5.043912 3.793556 2.509585 1.485848 15 C 7.022015 5.881075 4.470117 3.419761 2.492989 16 C 8.425612 7.199064 5.856629 4.647283 3.778058 17 C 8.442817 7.064751 5.936758 4.491064 3.816215 18 C 7.258732 5.878135 4.864458 3.372756 2.610860 19 H 7.653603 6.333821 5.391230 3.974817 2.957837 20 H 6.920738 5.454562 4.666481 3.108346 2.825844 21 H 9.387813 7.998361 6.919451 5.446242 4.674416 22 H 8.503864 7.078109 6.028534 4.581524 4.266605 23 H 9.068196 7.907676 6.538712 5.389330 4.280605 24 H 8.905537 7.705361 6.335079 5.218698 4.555694 25 O 6.875262 5.940823 4.423099 3.783777 2.979325 26 H 4.579190 3.211783 2.180920 1.095589 2.185446 27 H 4.072894 2.579653 2.193225 1.096152 2.179398 28 H 2.704926 2.136378 1.096556 2.168810 2.524229 29 N 3.110086 2.504496 1.479870 2.504463 3.451328 30 C 4.226603 3.751654 2.465191 3.136421 3.571848 31 C 5.122143 4.813254 3.760543 4.414367 4.972869 32 C 4.548345 4.395632 3.806016 4.683601 5.633154 33 C 3.455014 3.007869 2.624686 3.503074 4.714438 34 H 4.128124 3.346672 2.990049 3.402405 4.731802 35 H 2.827795 2.699623 2.887999 3.983360 5.290982 36 H 5.417023 5.193538 4.687611 5.389033 6.407008 37 H 4.394877 4.615452 4.216866 5.346201 6.257156 38 H 5.976726 5.449997 4.305762 4.603450 5.092283 39 H 5.656774 5.565048 4.510889 5.268450 5.633610 40 O 4.807617 4.290617 2.828981 3.205734 3.055209 41 H 2.182068 1.097793 2.175899 2.890648 4.324419 42 H 2.152176 1.096769 2.128818 2.689217 3.686797 43 H 1.094222 2.172622 3.516642 4.747563 5.800353 44 H 1.095034 2.200201 2.877658 4.375887 5.397848 45 H 1.096028 2.178744 2.840486 4.216403 4.879703 46 H 5.988008 5.180391 3.643526 3.323299 2.699178 6 7 8 9 10 6 C 0.000000 7 C 1.531882 0.000000 8 H 2.171617 1.093968 0.000000 9 H 2.181701 1.095811 1.767713 0.000000 10 H 2.196838 1.096240 1.764319 1.769409 0.000000 11 H 1.097748 2.180541 2.507076 3.093562 2.570387 12 H 1.097299 2.156966 2.488571 2.513047 3.087592 13 H 2.138266 2.732056 3.733664 2.547853 3.114448 14 N 2.497054 3.087543 4.078493 3.469980 2.833828 15 C 3.634822 3.903285 4.958205 4.020194 3.481226 16 C 4.685274 4.781546 5.735011 5.048646 4.067574 17 C 4.479066 4.800544 5.607001 5.372854 4.094111 18 C 3.028697 3.554770 4.315267 4.266124 3.054749 19 H 2.835366 3.001150 3.590539 3.855381 2.353136 20 H 3.172509 4.053709 4.697585 4.850338 3.768114 21 H 5.085971 5.203063 5.878234 5.852975 4.354190 22 H 5.090937 5.649032 6.464582 6.222644 5.052088 23 H 4.958425 4.705656 5.596800 4.904971 3.842607 24 H 5.631124 5.799931 6.784318 5.982375 5.125593 25 O 4.248969 4.437014 5.528891 4.233569 4.175034 26 H 3.452847 4.733126 5.595739 5.004231 4.954313 27 H 2.629154 4.145432 4.738045 4.632036 4.595079 28 H 3.117656 4.113003 4.795934 3.885702 4.867535 29 N 4.609096 5.711893 6.548281 5.534514 6.223545 30 C 4.885745 5.709451 6.655651 5.364133 6.087066 31 C 6.356707 7.170223 8.142874 6.805726 7.467202 32 C 6.921361 7.951351 8.843667 7.683507 8.361452 33 C 5.882280 7.091292 7.907370 6.984022 7.569313 34 H 5.948573 7.241215 8.071010 7.280152 7.615086 35 H 6.263717 7.532195 8.245680 7.439647 8.122766 36 H 7.751825 8.822799 9.737802 8.612301 9.162236 37 H 7.431948 8.412750 9.251413 8.051274 8.918911 38 H 6.577603 7.366976 8.393879 7.081561 7.510124 39 H 6.957853 7.603742 8.571001 7.096371 7.907825 40 O 4.308840 4.850460 5.837221 4.382752 5.166337 41 H 4.860860 6.302922 6.821339 6.480606 6.973238 42 H 3.697732 5.067005 5.398922 5.288906 5.885446 43 H 5.950634 7.145627 7.441829 7.102141 8.055805 44 H 5.938145 7.058271 7.574475 6.835891 7.880147 45 H 4.996747 5.957575 6.295231 5.713216 6.910894 46 H 4.036009 4.373224 5.453002 4.041544 4.367724 11 12 13 14 15 11 H 0.000000 12 H 1.747581 0.000000 13 H 3.052832 2.482469 0.000000 14 N 2.765173 3.409115 2.061472 0.000000 15 C 4.041673 4.500164 2.555575 1.318794 0.000000 16 C 4.847820 5.674535 4.005156 2.339379 1.501488 17 C 4.284688 5.503886 4.424949 2.383976 2.376818 18 C 2.747086 4.043128 3.434417 1.486588 2.323592 19 H 2.458535 3.903374 3.735809 2.112659 2.962673 20 H 2.620392 4.030160 3.825534 2.118649 3.127176 21 H 4.777395 6.152732 5.297592 3.283626 3.290950 22 H 4.825863 6.032773 4.926154 2.936015 2.916358 23 H 5.181064 5.980732 4.385507 2.933731 2.118415 24 H 5.818577 6.566470 4.689626 3.183843 2.149866 25 O 4.888157 4.925475 2.559295 2.343377 1.288745 26 H 3.627857 3.731152 2.713461 2.535074 3.178686 27 H 2.516148 2.644885 3.015411 3.040896 4.154079 28 H 3.893586 2.619749 2.179556 3.890501 4.515215 29 N 5.199996 4.395460 3.186824 4.332547 4.619678 30 C 5.621069 4.854852 2.999340 4.191109 4.103716 31 C 7.037507 6.354826 4.442547 5.363207 5.045080 32 C 7.486850 6.757382 5.282605 6.196175 6.120341 33 C 6.321587 5.653923 4.594808 5.435179 5.671694 34 H 6.223949 5.854294 4.825087 5.240995 5.505126 35 H 6.660841 5.863013 5.215626 6.183763 6.566265 36 H 8.235041 7.653409 6.144314 6.809844 6.663488 37 H 8.066736 7.134087 5.806128 6.976323 6.933969 38 H 7.178529 6.746333 4.664027 5.175290 4.678958 39 H 7.739965 6.927261 4.936387 6.035667 5.593216 40 O 5.174937 4.405674 2.214612 3.604758 3.391976 41 H 4.995175 4.351863 4.638703 5.393895 6.212472 42 H 3.852427 2.947530 4.043831 4.996384 6.014066 43 H 6.274989 5.065563 5.822810 7.151614 7.964509 44 H 6.470087 5.209931 5.175857 6.657804 7.213767 45 H 5.585708 4.077711 4.649217 6.314723 7.030973 46 H 4.803946 4.505811 2.027962 2.608600 2.001124 16 17 18 19 20 16 C 0.000000 17 C 1.540801 0.000000 18 C 2.430280 1.541855 0.000000 19 H 3.005563 2.208273 1.094098 0.000000 20 H 3.327779 2.214825 1.092819 1.773516 0.000000 21 H 2.207918 1.091186 2.195621 2.414577 2.820744 22 H 2.173866 1.093768 2.175445 3.044919 2.383872 23 H 1.098128 2.213063 2.986487 3.199404 4.016733 24 H 1.092535 2.231000 3.352800 4.043594 4.100132 25 O 2.419916 3.592965 3.581575 4.169775 4.309236 26 H 4.265640 4.122102 3.322875 4.166139 3.025851 27 H 5.201445 4.726601 3.465306 3.962001 2.902266 28 H 5.978204 6.212149 5.084837 5.443962 5.070039 29 N 5.986314 6.305733 5.535390 6.229473 5.427457 30 C 5.469429 6.106018 5.555113 6.253839 5.693532 31 C 6.225449 6.956171 6.656267 7.462628 6.774181 32 C 7.301082 7.792644 7.369309 8.208936 7.268123 33 C 6.895415 7.119611 6.483712 7.290900 6.219923 34 H 6.571456 6.636390 6.101699 6.994391 5.728478 35 H 7.823393 7.946051 7.176388 7.919384 6.815996 36 H 7.701182 8.154617 7.879499 8.795393 7.727931 37 H 8.190301 8.725270 8.211853 8.985204 8.124476 38 H 5.667825 6.438210 6.368826 7.255231 6.522990 39 H 6.770219 7.665471 7.402944 8.144593 7.628023 40 O 4.817023 5.624744 5.072108 5.636882 5.426381 41 H 7.423546 7.170973 6.086473 6.660354 5.517992 42 H 7.268705 6.974318 5.644451 5.948197 5.159898 43 H 9.328941 9.225405 7.992959 8.356443 7.548538 44 H 8.631679 8.782558 7.730626 8.225086 7.443236 45 H 8.478868 8.586720 7.346788 7.616684 7.131644 46 H 3.354819 4.339757 4.035141 4.614989 4.609197 21 22 23 24 25 21 H 0.000000 22 H 1.765745 0.000000 23 H 2.443858 3.057622 0.000000 24 H 2.834924 2.415420 1.762746 0.000000 25 O 4.484021 4.011203 2.826441 2.646695 0.000000 26 H 5.151972 3.991669 5.160242 4.648194 3.535873 27 H 5.575961 4.764356 5.944067 5.841869 4.726536 28 H 7.146633 6.480102 6.500666 6.536385 4.344799 29 N 7.365482 6.268033 6.732937 6.223308 4.250170 30 C 7.165506 6.149382 6.126399 5.593753 3.403171 31 C 8.029363 6.837189 6.933029 6.091877 4.207074 32 C 8.883638 7.543842 8.109403 7.200075 5.481588 33 C 8.197022 6.870289 7.754966 6.973300 5.323346 34 H 7.700214 6.244426 7.522025 6.596342 5.339424 35 H 9.003648 7.704978 8.671232 7.970352 6.274247 36 H 9.238395 7.773757 8.570512 7.471099 6.063011 37 H 9.813377 8.540905 8.937622 8.133572 6.219310 38 H 7.497244 6.227396 6.425587 5.374739 3.866403 39 H 8.711346 7.631594 7.358096 6.606173 4.575664 40 O 6.621767 5.875806 5.300308 5.053730 2.553689 41 H 8.117010 7.018562 8.239145 7.840667 6.338990 42 H 7.815677 7.066069 7.916786 7.900072 6.257381 43 H 10.140837 9.245448 9.992602 9.828601 7.897700 44 H 9.782612 8.783408 9.306294 8.993737 6.901890 45 H 9.493962 8.782919 9.005091 9.030201 6.832141 46 H 5.290305 4.693013 3.794762 3.607837 1.028877 26 27 28 29 30 26 H 0.000000 27 H 1.754960 0.000000 28 H 2.961146 2.837026 0.000000 29 N 2.505002 3.331560 2.052671 0.000000 30 C 2.999909 4.160279 2.603297 1.346474 0.000000 31 C 4.009555 5.380481 4.037009 2.344437 1.515316 32 C 4.284811 5.450165 4.318811 2.364317 2.402474 33 C 3.202856 4.101541 3.399204 1.476640 2.345365 34 H 2.833764 3.867275 3.946689 2.119027 2.929135 35 H 3.879664 4.380519 3.633735 2.128340 3.200913 36 H 4.819508 6.089654 5.310613 3.287376 3.318056 37 H 5.118909 6.088875 4.563678 2.870682 2.939956 38 H 3.977358 5.565685 4.682033 2.986867 2.130404 39 H 4.967673 6.275366 4.566650 3.163622 2.157150 40 O 3.255687 4.288963 2.573789 2.295711 1.251509 41 H 3.202214 2.721662 3.054577 2.767909 4.103985 42 H 3.515764 2.320469 2.497014 3.414423 4.564444 43 H 5.360971 4.650392 3.716890 4.093360 5.271769 44 H 4.802114 4.676722 3.058992 2.852844 3.873676 45 H 4.990366 4.406870 2.522977 3.508328 4.395361 46 H 3.197733 4.365747 3.493088 3.383369 2.471296 31 32 33 34 35 31 C 0.000000 32 C 1.537918 0.000000 33 C 2.427564 1.542616 0.000000 34 H 2.966009 2.206175 1.098768 0.000000 35 H 3.342850 2.204849 1.090435 1.770891 0.000000 36 H 2.211888 1.091869 2.197509 2.425688 2.774483 37 H 2.171791 1.094070 2.169377 3.052950 2.380433 38 H 1.098400 2.207610 2.989660 3.155829 4.020125 39 H 1.093150 2.228086 3.348889 4.009814 4.121003 40 O 2.467914 3.618308 3.542061 4.038744 4.341646 41 H 4.929880 4.269549 2.759031 2.819507 2.342787 42 H 5.757547 5.453357 4.044868 4.251909 3.770192 43 H 6.083900 5.340412 4.206965 4.769148 3.394020 44 H 4.495210 3.762616 2.917192 3.767437 2.199799 45 H 5.433547 5.108154 4.175225 4.931638 3.706605 46 H 3.431193 4.694820 4.547838 4.728849 5.457422 36 37 38 39 40 36 H 0.000000 37 H 1.766640 0.000000 38 H 2.443189 3.052877 0.000000 39 H 2.838928 2.413105 1.760577 0.000000 40 O 4.504173 4.071254 2.843881 2.758357 0.000000 41 H 4.876642 4.594024 5.457153 5.799954 4.840744 42 H 6.241532 5.701112 6.331789 6.504742 4.890115 43 H 6.106683 5.133618 6.923222 6.636672 5.891655 44 H 4.620183 3.442428 5.426501 4.953354 4.638386 45 H 6.076932 4.882190 6.336065 5.820955 4.724958 46 H 5.393658 5.345994 3.318154 3.783608 1.528508 41 42 43 44 45 41 H 0.000000 42 H 1.748002 0.000000 43 H 2.501201 2.490399 0.000000 44 H 2.586879 3.085389 1.766801 0.000000 45 H 3.091592 2.494624 1.768487 1.765359 0.000000 46 H 5.647363 5.589246 7.037697 5.962077 5.921675 46 46 H 0.000000 Stoichiometry C15H27N2O2(1+) Framework group C1[X(C15H27N2O2)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.642302 2.489891 0.035596 2 6 0 -2.402613 2.135791 -0.793426 3 6 0 -1.507134 1.060369 -0.157801 4 6 0 -0.114411 0.927519 -0.851517 5 6 0 1.046825 0.936562 0.180100 6 6 0 1.582318 2.349481 0.463656 7 6 0 2.553684 2.434670 1.645119 8 1 0 2.859763 3.471128 1.814938 9 1 0 2.087717 2.070307 2.567569 10 1 0 3.464848 1.848218 1.478995 11 1 0 2.031654 2.770249 -0.445247 12 1 0 0.704872 2.973989 0.673762 13 1 0 0.665472 0.531864 1.117752 14 7 0 2.139064 0.015695 -0.228266 15 6 0 2.327680 -1.201282 0.243547 16 6 0 3.592760 -1.816415 -0.281477 17 6 0 3.924731 -0.927340 -1.495317 18 6 0 3.198816 0.399918 -1.197411 19 1 0 3.852735 1.143727 -0.732450 20 1 0 2.739303 0.849453 -2.081165 21 1 0 4.997081 -0.781452 -1.634857 22 1 0 3.526164 -1.376749 -2.409375 23 1 0 4.353158 -1.762254 0.508933 24 1 0 3.445687 -2.873460 -0.515270 25 8 0 1.584035 -1.856378 1.067382 26 1 0 -0.091392 -0.000736 -1.433005 27 1 0 0.026795 1.745032 -1.567954 28 1 0 -1.340849 1.351354 0.886284 29 7 0 -2.182440 -0.253963 -0.077117 30 6 0 -1.743972 -1.217204 0.755291 31 6 0 -2.541797 -2.487223 0.539160 32 6 0 -3.704426 -2.040526 -0.363029 33 6 0 -3.178508 -0.759557 -1.042876 34 1 0 -2.691902 -0.970352 -2.005202 35 1 0 -3.964976 -0.024625 -1.217205 36 1 0 -4.002662 -2.796057 -1.092692 37 1 0 -4.580521 -1.798516 0.245968 38 1 0 -1.887463 -3.223382 0.052951 39 1 0 -2.846321 -2.916496 1.497266 40 8 0 -0.795994 -1.072363 1.559427 41 1 0 -2.681983 1.842633 -1.813799 42 1 0 -1.784225 3.034858 -0.903775 43 1 0 -4.223085 3.273756 -0.459953 44 1 0 -4.305969 1.632470 0.188810 45 1 0 -3.356106 2.862884 1.025671 46 1 0 0.651612 -1.487972 1.298582 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5327860 0.2565635 0.2055623 Standard basis: 6-31G(d) (6D, 7F) There are 339 symmetry adapted cartesian basis functions of A symmetry. There are 339 symmetry adapted basis functions of A symmetry. 339 basis functions, 640 primitive gaussians, 339 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1612.2053782071 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 339 RedAO= T EigKep= 2.36D-03 NBF= 339 NBsUse= 339 1.00D-06 EigRej= -1.00D+00 NBFU= 339 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134864/Gau-1891055.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -847.647570824 A.U. after 1 cycles NFock= 1 Conv=0.54D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 339 NBasis= 339 NAE= 73 NBE= 73 NFC= 0 NFV= 0 NROrb= 339 NOA= 73 NOB= 73 NVA= 266 NVB= 266 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 47 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.94D-14 1.00D-09 XBig12= 1.23D+02 4.57D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.94D-14 1.00D-09 XBig12= 1.62D+01 1.23D+00. 138 vectors produced by pass 2 Test12= 1.94D-14 1.00D-09 XBig12= 1.04D-01 4.16D-02. 138 vectors produced by pass 3 Test12= 1.94D-14 1.00D-09 XBig12= 2.01D-04 1.30D-03. 138 vectors produced by pass 4 Test12= 1.94D-14 1.00D-09 XBig12= 1.94D-07 3.39D-05. 65 vectors produced by pass 5 Test12= 1.94D-14 1.00D-09 XBig12= 1.29D-10 8.24D-07. 3 vectors produced by pass 6 Test12= 1.94D-14 1.00D-09 XBig12= 7.87D-14 1.86D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 758 with 141 vectors. Isotropic polarizability for W= 0.000000 168.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.34075 -19.25509 -14.54521 -14.49768 -10.46951 Alpha occ. eigenvalues -- -10.41828 -10.37278 -10.36928 -10.35691 -10.34487 Alpha occ. eigenvalues -- -10.34319 -10.33392 -10.32430 -10.31660 -10.31117 Alpha occ. eigenvalues -- -10.30729 -10.30371 -10.29210 -10.27978 -1.24457 Alpha occ. eigenvalues -- -1.16776 -1.12729 -1.07506 -0.97091 -0.93892 Alpha occ. eigenvalues -- -0.90854 -0.88433 -0.88245 -0.86070 -0.83908 Alpha occ. eigenvalues -- -0.80882 -0.77982 -0.75826 -0.74957 -0.73719 Alpha occ. eigenvalues -- -0.73471 -0.71412 -0.67924 -0.65647 -0.65061 Alpha occ. eigenvalues -- -0.63397 -0.62538 -0.61468 -0.58705 -0.58169 Alpha occ. eigenvalues -- -0.57791 -0.57653 -0.57002 -0.55768 -0.55084 Alpha occ. eigenvalues -- -0.54897 -0.54329 -0.53955 -0.53240 -0.52898 Alpha occ. eigenvalues -- -0.52066 -0.51016 -0.50342 -0.49777 -0.49618 Alpha occ. eigenvalues -- -0.48879 -0.48502 -0.47453 -0.47191 -0.46810 Alpha occ. eigenvalues -- -0.46411 -0.45885 -0.45681 -0.45202 -0.44964 Alpha occ. eigenvalues -- -0.41976 -0.39091 -0.37465 Alpha virt. eigenvalues -- -0.15728 -0.11667 -0.05356 -0.04121 -0.03299 Alpha virt. eigenvalues -- -0.02502 -0.02307 -0.01692 -0.01243 -0.00692 Alpha virt. eigenvalues -- -0.00121 0.00701 0.01354 0.01838 0.02608 Alpha virt. eigenvalues -- 0.02843 0.03410 0.03884 0.04185 0.04930 Alpha virt. eigenvalues -- 0.05129 0.05570 0.06128 0.06711 0.07089 Alpha virt. eigenvalues -- 0.07273 0.07875 0.08080 0.08912 0.09264 Alpha virt. eigenvalues -- 0.09634 0.10305 0.10853 0.11317 0.11836 Alpha virt. eigenvalues -- 0.12050 0.12383 0.12977 0.14391 0.14709 Alpha virt. eigenvalues -- 0.15437 0.16623 0.17382 0.18641 0.19381 Alpha virt. eigenvalues -- 0.19761 0.23841 0.30063 0.30640 0.34336 Alpha virt. eigenvalues -- 0.36408 0.36609 0.37589 0.38064 0.38801 Alpha virt. eigenvalues -- 0.39467 0.40628 0.41534 0.42233 0.42652 Alpha virt. eigenvalues -- 0.43322 0.44040 0.44577 0.45192 0.46312 Alpha virt. eigenvalues -- 0.46705 0.47629 0.48503 0.49204 0.50143 Alpha virt. eigenvalues -- 0.51005 0.51174 0.51677 0.52574 0.53127 Alpha virt. eigenvalues -- 0.54812 0.55007 0.55527 0.56963 0.57958 Alpha virt. eigenvalues -- 0.59310 0.59578 0.61328 0.61975 0.63644 Alpha virt. eigenvalues -- 0.64845 0.65552 0.66967 0.68861 0.69442 Alpha virt. eigenvalues -- 0.70448 0.71280 0.72023 0.72188 0.72339 Alpha virt. eigenvalues -- 0.73328 0.73419 0.73926 0.75259 0.75331 Alpha virt. eigenvalues -- 0.76409 0.76908 0.77794 0.78302 0.78696 Alpha virt. eigenvalues -- 0.78862 0.79385 0.79867 0.80790 0.80960 Alpha virt. eigenvalues -- 0.81337 0.82339 0.82982 0.83897 0.84601 Alpha virt. eigenvalues -- 0.84698 0.86381 0.86699 0.87963 0.88718 Alpha virt. eigenvalues -- 0.89216 0.89961 0.91045 0.92249 0.92899 Alpha virt. eigenvalues -- 0.93750 0.94801 0.95688 0.96918 1.01709 Alpha virt. eigenvalues -- 1.03260 1.03801 1.07386 1.09794 1.11643 Alpha virt. eigenvalues -- 1.15434 1.15612 1.16706 1.20895 1.22977 Alpha virt. eigenvalues -- 1.23985 1.27033 1.30073 1.30746 1.31591 Alpha virt. eigenvalues -- 1.34522 1.36385 1.38207 1.38986 1.43202 Alpha virt. eigenvalues -- 1.45473 1.46615 1.47827 1.49600 1.51459 Alpha virt. eigenvalues -- 1.53711 1.55031 1.55789 1.57585 1.58392 Alpha virt. eigenvalues -- 1.58449 1.60258 1.61755 1.64565 1.64913 Alpha virt. eigenvalues -- 1.66406 1.67561 1.68550 1.69297 1.69889 Alpha virt. eigenvalues -- 1.71711 1.72499 1.73603 1.73807 1.75129 Alpha virt. eigenvalues -- 1.75909 1.77040 1.78977 1.80437 1.81344 Alpha virt. eigenvalues -- 1.82572 1.83041 1.83679 1.85090 1.85302 Alpha virt. eigenvalues -- 1.86067 1.86381 1.87666 1.88337 1.90077 Alpha virt. eigenvalues -- 1.90854 1.91684 1.92086 1.93575 1.94653 Alpha virt. eigenvalues -- 1.96897 1.97894 1.99706 2.01658 2.03547 Alpha virt. eigenvalues -- 2.06065 2.06975 2.08245 2.11169 2.12229 Alpha virt. eigenvalues -- 2.13190 2.15634 2.18020 2.18073 2.19550 Alpha virt. eigenvalues -- 2.21001 2.22795 2.23926 2.24438 2.25148 Alpha virt. eigenvalues -- 2.26146 2.27926 2.30114 2.31086 2.32810 Alpha virt. eigenvalues -- 2.33928 2.35967 2.38047 2.39662 2.41312 Alpha virt. eigenvalues -- 2.42318 2.43428 2.46514 2.47540 2.50234 Alpha virt. eigenvalues -- 2.51765 2.53616 2.56124 2.56952 2.58944 Alpha virt. eigenvalues -- 2.61457 2.63992 2.64841 2.65423 2.66104 Alpha virt. eigenvalues -- 2.69739 2.74487 2.84607 2.92163 2.95155 Alpha virt. eigenvalues -- 3.02546 3.06519 3.86187 3.89076 3.99879 Alpha virt. eigenvalues -- 4.00663 4.04780 4.06376 4.06887 4.08325 Alpha virt. eigenvalues -- 4.15001 4.20754 4.23997 4.28527 4.31684 Alpha virt. eigenvalues -- 4.36193 4.42209 4.44920 4.48541 4.51982 Alpha virt. eigenvalues -- 4.56662 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.072873 0.362166 -0.041807 0.004558 -0.000097 -0.000006 2 C 0.362166 5.045764 0.366986 -0.034959 0.001405 -0.000085 3 C -0.041807 0.366986 4.878069 0.327138 -0.013591 -0.003298 4 C 0.004558 -0.034959 0.327138 5.207384 0.337896 -0.039735 5 C -0.000097 0.001405 -0.013591 0.337896 5.031118 0.352850 6 C -0.000006 -0.000085 -0.003298 -0.039735 0.352850 5.056163 7 C 0.000000 0.000005 -0.000001 0.004328 -0.044355 0.360992 8 H -0.000000 -0.000000 0.000000 -0.000120 0.003930 -0.025527 9 H -0.000000 0.000000 -0.000000 -0.000012 -0.003577 -0.034943 10 H -0.000000 -0.000000 -0.000005 0.000073 -0.007160 -0.037044 11 H -0.000000 0.000018 0.000054 -0.005044 -0.030864 0.367131 12 H -0.000008 -0.000464 0.000973 -0.002832 -0.036966 0.376293 13 H -0.000009 0.000402 -0.003028 -0.054237 0.369274 -0.033886 14 N 0.000000 -0.000070 0.002446 -0.046731 0.204852 -0.047968 15 C 0.000000 -0.000002 0.000069 -0.001634 -0.030054 0.003292 16 C 0.000000 -0.000000 0.000002 -0.000188 0.006218 -0.000402 17 C 0.000000 -0.000000 0.000002 -0.000362 0.004097 0.000404 18 C 0.000000 0.000000 0.000016 -0.000301 -0.028116 -0.002996 19 H 0.000000 -0.000000 -0.000001 -0.000235 -0.003570 0.002988 20 H -0.000000 0.000000 -0.000008 0.003021 0.000704 -0.002212 21 H 0.000000 -0.000000 0.000000 -0.000002 -0.000058 0.000001 22 H -0.000000 0.000000 -0.000000 0.000008 -0.000282 0.000011 23 H 0.000000 -0.000000 0.000000 -0.000008 -0.000225 0.000035 24 H -0.000000 0.000000 -0.000000 0.000019 -0.000072 -0.000001 25 O -0.000000 -0.000000 -0.000056 -0.000232 0.001504 0.000332 26 H -0.000132 0.000462 -0.031895 0.360129 -0.035801 0.003606 27 H 0.000198 -0.004566 -0.033634 0.366081 -0.037208 -0.006794 28 H -0.004843 -0.041523 0.388394 -0.063078 -0.004568 0.000187 29 N 0.001379 -0.044088 0.251286 -0.050294 -0.000770 -0.000005 30 C 0.000108 0.004132 -0.027645 -0.004296 0.001356 0.000065 31 C -0.000028 -0.000195 0.007794 -0.000698 -0.000093 0.000001 32 C -0.000074 0.000116 0.004476 0.000098 0.000004 -0.000000 33 C -0.003829 -0.001872 -0.036306 -0.000726 0.000000 0.000000 34 H 0.000297 -0.001226 0.001123 0.002113 0.000011 0.000000 35 H 0.000680 0.003251 -0.004394 -0.000465 -0.000006 -0.000000 36 H -0.000001 0.000002 -0.000090 0.000008 -0.000000 0.000000 37 H 0.000066 -0.000039 -0.000121 0.000002 0.000000 -0.000000 38 H 0.000000 -0.000001 -0.000205 0.000078 0.000002 -0.000000 39 H 0.000000 0.000005 -0.000103 -0.000008 -0.000000 -0.000000 40 O -0.000019 0.000417 0.004485 0.001072 -0.011809 0.000604 41 H -0.037001 0.369950 -0.032301 -0.004132 0.000141 -0.000015 42 H -0.033477 0.374999 -0.037243 -0.003803 -0.000489 0.000354 43 H 0.377895 -0.026497 0.003953 -0.000120 0.000001 0.000000 44 H 0.379522 -0.037313 -0.006186 0.000099 -0.000003 0.000000 45 H 0.378769 -0.034294 -0.004825 -0.000049 0.000013 -0.000004 46 H 0.000000 -0.000004 -0.000243 0.000672 0.002952 -0.000067 7 8 9 10 11 12 1 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000008 2 C 0.000005 -0.000000 0.000000 -0.000000 0.000018 -0.000464 3 C -0.000001 0.000000 -0.000000 -0.000005 0.000054 0.000973 4 C 0.004328 -0.000120 -0.000012 0.000073 -0.005044 -0.002832 5 C -0.044355 0.003930 -0.003577 -0.007160 -0.030864 -0.036966 6 C 0.360992 -0.025527 -0.034943 -0.037044 0.367131 0.376293 7 C 5.075263 0.379514 0.379952 0.377454 -0.036526 -0.031938 8 H 0.379514 0.514804 -0.025566 -0.027600 -0.002393 -0.002807 9 H 0.379952 -0.025566 0.538767 -0.030537 0.004653 -0.004050 10 H 0.377454 -0.027600 -0.030537 0.569497 -0.004102 0.004671 11 H -0.036526 -0.002393 0.004653 -0.004102 0.574266 -0.032565 12 H -0.031938 -0.002807 -0.004050 0.004671 -0.032565 0.550322 13 H -0.003207 -0.000022 0.005257 -0.000514 0.004876 -0.003268 14 N 0.000916 0.000052 -0.000707 0.003595 -0.008979 0.004423 15 C 0.000757 -0.000010 0.000017 0.000508 -0.000223 -0.000034 16 C -0.000029 -0.000000 -0.000001 0.000130 0.000005 0.000006 17 C -0.000018 0.000000 0.000003 -0.000181 0.000098 -0.000007 18 C -0.002871 0.000012 0.000185 -0.000842 0.006161 -0.000089 19 H 0.000819 -0.000081 -0.000086 0.004346 -0.000897 0.000063 20 H 0.000246 -0.000004 -0.000005 0.000061 0.000350 0.000030 21 H 0.000002 -0.000000 -0.000000 -0.000011 0.000005 -0.000000 22 H -0.000002 0.000000 0.000000 0.000001 -0.000001 0.000000 23 H -0.000007 -0.000000 0.000001 0.000059 0.000000 -0.000000 24 H 0.000001 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 25 O -0.000068 0.000000 -0.000006 -0.000040 -0.000005 -0.000003 26 H -0.000154 0.000002 -0.000000 0.000005 -0.000016 0.000140 27 H 0.000203 -0.000006 0.000015 -0.000005 0.004834 0.000121 28 H -0.000150 0.000005 -0.000000 0.000004 -0.000026 0.002697 29 N 0.000001 -0.000000 -0.000000 0.000000 -0.000002 0.000049 30 C 0.000003 -0.000000 -0.000000 -0.000000 -0.000001 -0.000009 31 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 32 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 33 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000001 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 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 37 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 38 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 39 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 40 O -0.000009 0.000000 -0.000026 0.000000 -0.000005 0.000004 41 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000014 42 H -0.000002 -0.000000 -0.000000 0.000000 -0.000006 0.001180 43 H 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000001 44 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000001 45 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000020 46 H -0.000011 -0.000000 -0.000001 0.000008 0.000001 0.000010 13 14 15 16 17 18 1 C -0.000009 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000402 -0.000070 -0.000002 -0.000000 -0.000000 0.000000 3 C -0.003028 0.002446 0.000069 0.000002 0.000002 0.000016 4 C -0.054237 -0.046731 -0.001634 -0.000188 -0.000362 -0.000301 5 C 0.369274 0.204852 -0.030054 0.006218 0.004097 -0.028116 6 C -0.033886 -0.047968 0.003292 -0.000402 0.000404 -0.002996 7 C -0.003207 0.000916 0.000757 -0.000029 -0.000018 -0.002871 8 H -0.000022 0.000052 -0.000010 -0.000000 0.000000 0.000012 9 H 0.005257 -0.000707 0.000017 -0.000001 0.000003 0.000185 10 H -0.000514 0.003595 0.000508 0.000130 -0.000181 -0.000842 11 H 0.004876 -0.008979 -0.000223 0.000005 0.000098 0.006161 12 H -0.003268 0.004423 -0.000034 0.000006 -0.000007 -0.000089 13 H 0.537273 -0.050661 -0.002404 0.000321 -0.000148 0.003395 14 N -0.050661 6.928239 0.415230 -0.095687 -0.029825 0.261135 15 C -0.002404 0.415230 4.390428 0.373068 -0.050298 -0.063921 16 C 0.000321 -0.095687 0.373068 5.183651 0.332916 -0.051185 17 C -0.000148 -0.029825 -0.050298 0.332916 5.063198 0.344107 18 C 0.003395 0.261135 -0.063921 -0.051185 0.344107 4.972876 19 H 0.000000 -0.041509 0.000590 -0.000831 -0.029187 0.376879 20 H -0.000082 -0.039948 0.001118 0.004291 -0.029006 0.386086 21 H 0.000005 0.002627 0.003406 -0.025610 0.381039 -0.029122 22 H 0.000001 0.000279 0.001931 -0.035945 0.383578 -0.032439 23 H 0.000006 -0.002735 -0.025574 0.364266 -0.027414 0.002342 24 H -0.000011 0.002881 -0.028243 0.371980 -0.027060 0.004199 25 O 0.006194 -0.064308 0.407214 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0.004966 0.001049 0.000065 -0.004482 0.359925 4.398603 31 C -0.000159 -0.000157 0.000011 0.000372 -0.126133 0.372492 32 C -0.000001 -0.000161 -0.000000 -0.000368 -0.026610 -0.050915 33 C 0.000005 0.001696 -0.000051 0.004269 0.274414 -0.056511 34 H -0.000002 0.001204 -0.000204 -0.000228 -0.048701 -0.000230 35 H 0.000000 0.000010 0.000036 0.000253 -0.039211 0.001499 36 H -0.000000 0.000001 -0.000000 0.000002 0.002675 0.003332 37 H -0.000000 0.000002 -0.000000 0.000006 0.000482 0.000847 38 H 0.000186 0.000046 -0.000002 -0.000017 -0.000974 -0.025125 39 H -0.000003 0.000002 0.000000 0.000019 0.002507 -0.025714 40 O -0.046772 -0.000127 -0.000028 0.005364 -0.084557 0.439721 41 H 0.000000 0.000497 0.001486 0.005306 -0.007807 -0.000208 42 H -0.000000 0.000147 0.003521 -0.002289 0.004063 -0.000057 43 H -0.000000 0.000003 -0.000014 -0.000011 0.000040 0.000001 44 H -0.000000 0.000007 0.000002 -0.000454 0.004137 0.000137 45 H 0.000000 -0.000001 0.000013 0.005608 -0.000541 -0.000057 46 H 0.149869 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0.351625 -0.032014 -0.027071 0.376418 33 C -0.052037 0.351625 4.956317 0.374061 0.383251 -0.029972 34 H -0.002347 -0.032014 0.374061 0.578986 -0.043293 -0.003541 35 H 0.004312 -0.027071 0.383251 -0.043293 0.536382 0.000942 36 H -0.025574 0.376418 -0.029972 -0.003541 0.000942 0.524997 37 H -0.033963 0.383163 -0.033771 0.004511 -0.007630 -0.027257 38 H 0.358372 -0.030812 0.002253 0.002032 -0.000209 -0.005490 39 H 0.370615 -0.025644 0.004221 -0.000251 -0.000015 0.000971 40 O -0.064926 0.002792 0.002654 0.000052 -0.000067 -0.000042 41 H -0.000005 0.000054 0.004877 -0.000221 0.000086 -0.000000 42 H 0.000005 -0.000006 0.000045 0.000008 0.000095 0.000000 43 H -0.000000 0.000002 0.000001 -0.000003 -0.000056 0.000000 44 H 0.000003 -0.000179 -0.001004 0.000158 0.003814 0.000001 45 H -0.000000 0.000004 0.000233 -0.000007 -0.000101 0.000000 46 H -0.000468 0.000047 -0.000110 0.000025 -0.000001 0.000001 37 38 39 40 41 42 1 C 0.000066 0.000000 0.000000 -0.000019 -0.037001 -0.033477 2 C -0.000039 -0.000001 0.000005 0.000417 0.369950 0.374999 3 C -0.000121 -0.000205 -0.000103 0.004485 -0.032301 -0.037243 4 C 0.000002 0.000078 -0.000008 0.001072 -0.004132 -0.003803 5 C 0.000000 0.000002 -0.000000 -0.011809 0.000141 -0.000489 6 C -0.000000 -0.000000 -0.000000 0.000604 -0.000015 0.000354 7 C 0.000000 -0.000000 0.000000 -0.000009 -0.000000 -0.000002 8 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 9 H -0.000000 0.000000 0.000000 -0.000026 -0.000000 -0.000000 10 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H -0.000000 0.000000 0.000000 -0.000005 -0.000000 -0.000006 12 H -0.000000 -0.000000 0.000000 0.000004 0.000014 0.001180 13 H 0.000000 -0.000021 -0.000001 0.019526 -0.000007 0.000043 14 N 0.000000 -0.000000 0.000000 -0.000539 0.000003 -0.000004 15 C 0.000000 0.000009 -0.000001 0.002042 0.000000 -0.000000 16 C -0.000000 -0.000001 -0.000000 -0.000021 -0.000000 0.000000 17 C 0.000000 -0.000000 -0.000000 0.000002 0.000000 -0.000000 18 C -0.000000 -0.000000 0.000000 -0.000019 -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 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 22 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 23 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 24 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 25 O -0.000000 0.000186 -0.000003 -0.046772 0.000000 -0.000000 26 H 0.000002 0.000046 0.000002 -0.000127 0.000497 0.000147 27 H -0.000000 -0.000002 0.000000 -0.000028 0.001486 0.003521 28 H 0.000006 -0.000017 0.000019 0.005364 0.005306 -0.002289 29 N 0.000482 -0.000974 0.002507 -0.084557 -0.007807 0.004063 30 C 0.000847 -0.025125 -0.025714 0.439721 -0.000208 -0.000057 31 C -0.033963 0.358372 0.370615 -0.064926 -0.000005 0.000005 32 C 0.383163 -0.030812 -0.025644 0.002792 0.000054 -0.000006 33 C -0.033771 0.002253 0.004221 0.002654 0.004877 0.000045 34 H 0.004511 0.002032 -0.000251 0.000052 -0.000221 0.000008 35 H -0.007630 -0.000209 -0.000015 -0.000067 0.000086 0.000095 36 H -0.027257 -0.005490 0.000971 -0.000042 -0.000000 0.000000 37 H 0.529774 0.004154 -0.006539 -0.000051 0.000001 -0.000000 38 H 0.004154 0.534376 -0.025556 0.000130 -0.000000 -0.000000 39 H -0.006539 -0.025556 0.494395 0.001613 0.000000 -0.000000 40 O -0.000051 0.000130 0.001613 8.226425 -0.000008 0.000001 41 H 0.000001 -0.000000 0.000000 -0.000008 0.575065 -0.033463 42 H -0.000000 -0.000000 -0.000000 0.000001 -0.033463 0.567048 43 H -0.000001 0.000000 0.000000 -0.000000 -0.002573 -0.002887 44 H 0.000303 0.000000 -0.000004 -0.000004 -0.003965 0.004707 45 H -0.000005 -0.000000 0.000000 -0.000002 0.004752 -0.004282 46 H 0.000000 0.000082 0.000040 0.105990 0.000000 -0.000000 43 44 45 46 1 C 0.377895 0.379522 0.378769 0.000000 2 C -0.026497 -0.037313 -0.034294 -0.000004 3 C 0.003953 -0.006186 -0.004825 -0.000243 4 C -0.000120 0.000099 -0.000049 0.000672 5 C 0.000001 -0.000003 0.000013 0.002952 6 C 0.000000 0.000000 -0.000004 -0.000067 7 C 0.000000 -0.000000 -0.000000 -0.000011 8 H -0.000000 0.000000 0.000000 -0.000000 9 H 0.000000 -0.000000 -0.000000 -0.000001 10 H 0.000000 -0.000000 0.000000 0.000008 11 H 0.000000 -0.000000 -0.000000 0.000001 12 H -0.000001 0.000001 0.000020 0.000010 13 H 0.000000 -0.000000 -0.000007 -0.000621 14 N -0.000000 -0.000000 0.000000 -0.001406 15 C -0.000000 -0.000000 0.000000 -0.007522 16 C -0.000000 -0.000000 0.000000 0.002517 17 C -0.000000 0.000000 0.000000 -0.000106 18 C 0.000000 -0.000000 -0.000000 -0.000105 19 H -0.000000 -0.000000 0.000000 0.000004 20 H 0.000000 -0.000000 0.000000 -0.000005 21 H -0.000000 -0.000000 -0.000000 0.000002 22 H 0.000000 -0.000000 0.000000 0.000001 23 H -0.000000 -0.000000 -0.000000 -0.000081 24 H 0.000000 0.000000 -0.000000 -0.000081 25 O -0.000000 -0.000000 0.000000 0.149869 26 H 0.000003 0.000007 -0.000001 0.000030 27 H -0.000014 0.000002 0.000013 -0.000014 28 H -0.000011 -0.000454 0.005608 -0.000372 29 N 0.000040 0.004137 -0.000541 0.000819 30 C 0.000001 0.000137 -0.000057 -0.007609 31 C -0.000000 0.000003 -0.000000 -0.000468 32 C 0.000002 -0.000179 0.000004 0.000047 33 C 0.000001 -0.001004 0.000233 -0.000110 34 H -0.000003 0.000158 -0.000007 0.000025 35 H -0.000056 0.003814 -0.000101 -0.000001 36 H 0.000000 0.000001 0.000000 0.000001 37 H -0.000001 0.000303 -0.000005 0.000000 38 H 0.000000 0.000000 -0.000000 0.000082 39 H 0.000000 -0.000004 0.000000 0.000040 40 O -0.000000 -0.000004 -0.000002 0.105990 41 H -0.002573 -0.003965 0.004752 0.000000 42 H -0.002887 0.004707 -0.004282 -0.000000 43 H 0.526525 -0.027650 -0.026879 0.000000 44 H -0.027650 0.555517 -0.029906 0.000000 45 H -0.026879 -0.029906 0.548464 0.000000 46 H 0.000000 0.000000 0.000000 0.259270 Mulliken charges: 1 1 C -0.457181 2 C -0.302880 3 C 0.039722 4 C -0.300477 5 C -0.028593 6 C -0.290323 7 C -0.461105 8 H 0.185818 9 H 0.170670 10 H 0.147628 11 H 0.159204 12 H 0.174022 13 H 0.196042 14 N -0.393028 15 C 0.607205 16 C -0.366507 17 C -0.317962 18 C -0.148560 19 H 0.202491 20 H 0.197784 21 H 0.201403 22 H 0.191773 23 H 0.223680 24 H 0.219803 25 O -0.571214 26 H 0.155620 27 H 0.174048 28 H 0.178525 29 N -0.412118 30 C 0.614105 31 C -0.374672 32 C -0.305105 33 C -0.143753 34 H 0.167699 35 H 0.187907 36 H 0.182617 37 H 0.186065 38 H 0.186693 39 H 0.209450 40 O -0.603862 41 H 0.159473 42 H 0.161793 43 H 0.178270 44 H 0.158259 45 H 0.163084 46 H 0.496487 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042431 2 C 0.018386 3 C 0.218246 4 C 0.029191 5 C 0.167449 6 C 0.042903 7 C 0.043011 14 N -0.393028 15 C 0.607205 16 C 0.076976 17 C 0.075215 18 C 0.251714 25 O -0.074727 29 N -0.412118 30 C 0.614105 31 C 0.021471 32 C 0.063577 33 C 0.211853 40 O -0.603862 APT charges: 1 1 C 0.057009 2 C 0.100194 3 C 0.367206 4 C -0.033267 5 C 0.308027 6 C 0.096641 7 C 0.054649 8 H 0.002754 9 H 0.000628 10 H -0.021494 11 H -0.029794 12 H -0.018585 13 H 0.033190 14 N -0.629057 15 C 0.942087 16 C -0.028564 17 C 0.072088 18 C 0.292215 19 H -0.007797 20 H 0.008548 21 H 0.022351 22 H 0.002666 23 H 0.034968 24 H 0.044566 25 O -0.875999 26 H -0.029396 27 H -0.008012 28 H -0.025805 29 N -0.707285 30 C 1.015501 31 C -0.040016 32 C 0.085888 33 C 0.339372 34 H -0.050185 35 H -0.004175 36 H 0.002263 37 H -0.003721 38 H 0.002877 39 H 0.030605 40 O -1.049602 41 H -0.028571 42 H -0.026846 43 H -0.007006 44 H -0.011794 45 H -0.006727 46 H 0.727406 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.031482 2 C 0.044777 3 C 0.341401 4 C -0.070675 5 C 0.341217 6 C 0.048262 7 C 0.036536 14 N -0.629057 15 C 0.942087 16 C 0.050970 17 C 0.097105 18 C 0.292967 25 O -0.148593 29 N -0.707285 30 C 1.015501 31 C -0.006534 32 C 0.084430 33 C 0.285013 40 O -1.049602 Electronic spatial extent (au): = 5756.4249 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7277 Y= -0.3425 Z= -3.3440 Tot= 4.3290 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.3943 YY= -95.9241 ZZ= -110.3590 XY= 1.0762 XZ= -2.1595 YZ= 3.3898 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 26.4982 YY= -6.0316 ZZ= -20.4665 XY= 1.0762 XZ= -2.1595 YZ= 3.3898 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 50.7253 YYY= -12.4231 ZZZ= -4.0034 XYY= -5.3763 XXY= -36.6109 XXZ= -24.6381 XZZ= 9.4789 YZZ= -0.4112 YYZ= -0.2298 XYZ= 8.5631 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4066.7698 YYYY= -1943.8497 ZZZZ= -726.9806 XXXY= -46.2579 XXXZ= -51.2364 YYYX= 12.7895 YYYZ= 8.9561 ZZZX= -12.3592 ZZZY= -0.3840 XXYY= -974.2722 XXZZ= -858.4459 YYZZ= -450.6173 XXYZ= 3.0279 YYXZ= -2.3957 ZZXY= 8.8981 N-N= 1.612205378207D+03 E-N=-5.172255945292D+03 KE= 8.394892329886D+02 Exact polarizability: 189.361 -2.506 175.359 2.619 -5.875 140.712 Approx polarizability: 233.970 -4.258 246.440 7.385 -20.625 225.826 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 --- -3.3041 -0.8185 0.0005 0.0007 0.0008 4.6921 Low frequencies --- 23.7207 47.3003 68.4653 Diagonal vibrational polarizability: 72.9356637 28.9522989 28.4592107 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 -- 23.7065 47.2987 68.4639 Red. masses -- 3.8178 3.9121 3.5879 Frc consts -- 0.0013 0.0052 0.0099 IR Inten -- 0.5604 0.0067 0.0842 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.09 -0.00 0.03 0.02 0.19 0.02 -0.05 0.10 2 6 -0.07 0.02 0.02 -0.00 0.04 0.13 0.02 0.01 0.08 3 6 -0.01 0.05 0.01 -0.01 -0.02 0.04 0.02 -0.02 0.04 4 6 -0.01 0.13 0.01 -0.03 -0.02 0.00 0.01 -0.03 0.02 5 6 -0.01 0.04 0.01 -0.00 0.01 -0.03 0.03 0.03 -0.00 6 6 0.07 0.01 0.04 0.01 0.02 -0.11 0.01 0.06 -0.10 7 6 0.11 -0.08 0.02 0.06 0.07 -0.15 -0.01 0.19 -0.10 8 1 0.16 -0.10 0.04 0.06 0.08 -0.21 -0.02 0.21 -0.20 9 1 0.12 -0.09 0.02 0.10 0.11 -0.12 -0.03 0.28 -0.07 10 1 0.08 -0.11 -0.03 0.06 0.07 -0.17 -0.01 0.17 -0.02 11 1 0.07 0.01 0.04 -0.03 -0.02 -0.15 0.01 -0.01 -0.14 12 1 0.11 0.04 0.08 0.02 0.03 -0.10 -0.01 0.06 -0.17 13 1 -0.03 0.04 0.00 0.02 0.04 -0.00 0.05 0.08 0.03 14 7 -0.06 -0.01 -0.00 -0.01 -0.01 -0.01 0.03 0.01 0.02 15 6 -0.06 0.00 0.03 0.03 0.03 0.09 -0.08 -0.03 -0.05 16 6 -0.09 -0.04 -0.01 0.06 0.04 0.14 -0.10 -0.09 -0.04 17 6 -0.14 -0.09 -0.06 0.00 -0.06 0.05 0.04 -0.01 0.05 18 6 -0.09 -0.06 -0.06 -0.04 -0.06 -0.06 0.10 0.01 0.10 19 1 -0.05 -0.07 -0.11 -0.06 0.00 -0.14 0.12 -0.05 0.19 20 1 -0.12 -0.07 -0.05 -0.07 -0.16 -0.09 0.18 0.09 0.11 21 1 -0.14 -0.12 -0.12 -0.00 -0.04 0.02 0.06 -0.06 0.15 22 1 -0.20 -0.11 -0.02 0.00 -0.17 0.10 0.09 0.09 -0.01 23 1 -0.05 -0.02 -0.05 0.06 0.15 0.13 -0.14 -0.23 0.00 24 1 -0.12 -0.04 0.04 0.11 0.01 0.25 -0.18 -0.06 -0.15 25 8 -0.03 0.05 0.09 0.06 0.07 0.15 -0.15 -0.04 -0.13 26 1 -0.00 0.19 -0.09 -0.04 -0.04 0.02 0.01 -0.06 0.06 27 1 -0.01 0.21 0.09 -0.05 -0.04 -0.02 -0.01 -0.06 -0.03 28 1 -0.03 0.05 0.01 0.02 -0.08 0.05 0.04 -0.05 0.04 29 7 0.05 0.02 -0.01 -0.04 -0.01 -0.02 0.01 -0.01 0.02 30 6 0.04 0.05 0.02 -0.02 -0.05 -0.07 -0.02 0.01 0.04 31 6 0.12 0.01 -0.02 -0.01 -0.04 -0.14 0.00 -0.01 0.02 32 6 0.16 -0.06 -0.10 -0.02 -0.00 -0.11 0.07 -0.04 -0.09 33 6 0.13 -0.03 -0.07 -0.05 0.05 -0.03 0.07 -0.02 -0.04 34 1 0.20 -0.01 -0.04 -0.06 0.12 -0.06 0.13 0.00 -0.02 35 1 0.11 -0.07 -0.12 -0.06 0.06 0.03 0.06 -0.04 -0.08 36 1 0.25 -0.08 -0.12 -0.02 0.04 -0.15 0.16 -0.06 -0.11 37 1 0.10 -0.10 -0.16 -0.02 -0.05 -0.09 0.00 -0.08 -0.16 38 1 0.19 0.03 0.03 -0.01 -0.01 -0.19 0.05 -0.01 0.09 39 1 0.08 -0.00 -0.04 -0.00 -0.11 -0.17 -0.07 0.02 0.00 40 8 -0.01 0.09 0.08 -0.02 -0.07 -0.07 -0.05 0.03 0.08 41 1 -0.02 0.03 0.00 -0.05 0.10 0.12 0.02 0.06 0.07 42 1 -0.12 0.06 0.07 0.01 0.03 0.16 0.02 0.02 0.13 43 1 -0.15 -0.11 0.01 0.03 0.06 0.26 0.02 -0.02 0.15 44 1 -0.06 -0.14 -0.05 0.02 0.02 0.16 0.02 -0.06 0.04 45 1 -0.16 -0.11 0.02 0.08 -0.06 0.21 0.02 -0.11 0.13 46 1 -0.02 0.06 0.10 0.01 0.02 0.05 -0.11 0.02 -0.05 4 5 6 A A A Frequencies -- 82.0893 93.0727 101.6702 Red. masses -- 2.9971 3.2571 2.8447 Frc consts -- 0.0119 0.0166 0.0173 IR Inten -- 0.3712 1.0457 0.6094 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.15 -0.11 0.02 0.11 0.08 -0.10 0.00 -0.11 2 6 0.05 0.00 -0.05 -0.06 0.04 -0.01 -0.04 -0.01 -0.02 3 6 -0.01 -0.00 0.05 -0.03 0.05 -0.02 -0.05 0.02 0.05 4 6 -0.00 -0.07 0.09 -0.06 0.00 -0.07 -0.03 0.02 0.07 5 6 -0.00 -0.00 0.08 -0.05 -0.04 -0.08 -0.01 0.00 0.04 6 6 -0.03 0.02 0.01 -0.04 -0.05 -0.04 0.04 -0.01 0.02 7 6 -0.01 0.11 -0.01 -0.12 -0.10 0.03 0.24 -0.05 -0.14 8 1 -0.04 0.13 -0.08 -0.09 -0.12 0.07 0.25 -0.05 -0.14 9 1 0.01 0.15 0.02 -0.20 -0.10 -0.01 0.40 -0.09 -0.07 10 1 -0.00 0.13 0.01 -0.13 -0.13 0.09 0.22 -0.02 -0.31 11 1 -0.06 -0.01 -0.02 0.03 -0.05 -0.00 -0.10 0.02 -0.04 12 1 -0.05 0.01 -0.01 -0.03 -0.04 -0.09 0.08 -0.01 0.18 13 1 0.02 0.02 0.10 -0.06 -0.05 -0.09 0.02 0.01 0.06 14 7 0.00 0.00 0.08 -0.04 -0.05 -0.07 -0.02 -0.00 0.01 15 6 -0.00 -0.02 0.03 -0.03 -0.03 -0.03 -0.02 -0.01 -0.02 16 6 -0.05 -0.03 -0.07 0.02 -0.00 0.07 0.01 0.01 0.02 17 6 -0.13 -0.02 -0.08 0.11 0.00 0.09 0.10 0.08 0.09 18 6 -0.04 0.00 0.03 0.01 -0.03 -0.01 -0.01 0.03 0.03 19 1 0.02 -0.05 0.02 -0.07 0.02 0.02 -0.08 0.10 0.02 20 1 -0.08 0.07 0.08 0.05 -0.09 -0.06 -0.01 -0.03 -0.00 21 1 -0.14 -0.06 -0.19 0.12 0.06 0.22 0.11 0.15 0.24 22 1 -0.25 0.02 -0.05 0.25 -0.03 0.05 0.26 0.08 0.03 23 1 0.01 -0.05 -0.13 -0.05 0.00 0.13 -0.05 -0.04 0.08 24 1 -0.08 -0.03 -0.07 0.06 -0.01 0.05 0.02 0.03 -0.05 25 8 0.02 -0.03 0.03 -0.04 -0.03 -0.04 -0.04 -0.04 -0.06 26 1 -0.01 -0.12 0.17 -0.10 0.01 -0.08 -0.03 0.03 0.05 27 1 0.02 -0.14 0.02 -0.05 0.01 -0.07 -0.03 0.03 0.08 28 1 -0.04 0.04 0.04 0.01 0.08 -0.04 -0.08 0.03 0.05 29 7 -0.04 0.01 0.06 -0.03 0.05 0.04 -0.04 0.01 0.04 30 6 0.03 -0.02 -0.01 0.04 0.06 0.01 -0.01 -0.01 -0.00 31 6 0.12 -0.06 -0.10 0.16 -0.01 -0.04 0.02 -0.02 -0.04 32 6 0.06 -0.07 -0.04 0.11 -0.08 -0.00 -0.01 -0.01 0.02 33 6 -0.05 0.03 0.06 -0.04 0.03 0.07 -0.05 0.01 0.04 34 1 -0.08 0.15 0.02 -0.08 0.15 0.02 -0.06 0.04 0.03 35 1 -0.11 -0.01 0.16 -0.12 -0.03 0.17 -0.07 0.00 0.07 36 1 0.11 -0.03 -0.10 0.19 -0.06 -0.05 -0.03 0.01 0.00 37 1 0.06 -0.19 0.00 0.09 -0.22 0.02 0.01 -0.04 0.06 38 1 0.17 0.04 -0.19 0.24 0.09 -0.09 0.03 0.02 -0.10 39 1 0.17 -0.18 -0.14 0.22 -0.09 -0.06 0.07 -0.08 -0.05 40 8 0.03 -0.01 -0.02 0.04 0.10 0.01 -0.00 -0.01 -0.01 41 1 0.06 -0.07 -0.03 -0.15 -0.01 0.03 0.03 -0.04 -0.03 42 1 0.11 -0.04 -0.11 -0.04 0.01 -0.11 -0.04 -0.00 0.00 43 1 0.11 0.13 -0.20 -0.01 0.08 0.08 -0.07 -0.03 -0.18 44 1 0.00 0.20 -0.04 0.03 0.13 0.19 -0.10 0.00 -0.12 45 1 0.05 0.23 -0.14 0.12 0.17 0.03 -0.17 0.04 -0.10 46 1 0.02 -0.04 0.05 -0.03 -0.02 -0.02 -0.04 -0.04 -0.05 7 8 9 A A A Frequencies -- 122.2811 138.7237 155.2732 Red. masses -- 2.5080 2.4948 1.8953 Frc consts -- 0.0221 0.0283 0.0269 IR Inten -- 5.6270 1.2856 1.4530 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.08 0.04 0.14 0.08 0.12 -0.03 -0.00 0.00 2 6 -0.06 -0.02 -0.02 -0.02 -0.06 -0.07 -0.03 -0.00 -0.00 3 6 0.00 0.01 -0.04 0.00 -0.04 -0.09 -0.02 0.01 0.00 4 6 0.02 0.08 -0.02 0.03 0.02 -0.03 -0.01 0.01 0.00 5 6 0.02 0.04 0.00 -0.01 0.04 0.01 -0.00 0.00 -0.01 6 6 0.06 0.04 -0.02 -0.00 0.02 0.06 0.04 -0.01 -0.02 7 6 -0.00 0.05 0.03 0.10 -0.05 -0.02 0.03 -0.03 -0.02 8 1 0.06 0.04 -0.02 0.07 -0.05 0.06 0.11 -0.05 -0.07 9 1 -0.08 0.15 0.03 0.21 -0.17 -0.01 -0.01 0.05 -0.01 10 1 -0.03 -0.02 0.13 0.12 0.01 -0.17 -0.01 -0.11 0.02 11 1 0.13 -0.02 -0.01 -0.08 0.09 0.05 0.06 -0.04 -0.03 12 1 0.08 0.08 -0.10 0.01 0.00 0.17 0.06 0.03 -0.04 13 1 -0.00 0.07 0.00 -0.04 0.03 -0.00 -0.00 0.01 -0.00 14 7 0.00 0.00 0.03 -0.00 0.04 0.04 0.00 -0.00 0.00 15 6 -0.03 -0.01 0.02 -0.03 0.03 0.02 0.02 -0.00 0.00 16 6 -0.05 -0.04 0.01 -0.06 0.01 -0.01 0.10 0.09 0.09 17 6 -0.03 -0.05 0.02 -0.04 0.03 0.01 -0.09 -0.03 -0.04 18 6 0.05 -0.02 0.07 -0.01 0.04 0.04 0.08 0.02 0.08 19 1 0.10 -0.09 0.13 0.01 0.02 0.04 0.16 -0.13 0.20 20 1 0.11 0.07 0.09 -0.01 0.06 0.05 0.16 0.19 0.13 21 1 -0.03 -0.11 -0.02 -0.03 0.01 0.01 -0.11 -0.14 -0.32 22 1 -0.09 -0.01 0.02 -0.04 0.06 -0.00 -0.38 -0.06 0.09 23 1 -0.04 -0.07 0.01 -0.05 -0.05 -0.02 0.11 0.38 0.06 24 1 -0.08 -0.04 0.01 -0.10 0.02 -0.04 0.29 0.02 0.27 25 8 -0.04 -0.01 0.00 -0.04 0.04 0.01 -0.03 -0.06 -0.09 26 1 0.05 0.12 -0.08 0.09 0.02 -0.05 -0.02 0.01 -0.00 27 1 0.01 0.13 0.04 0.03 0.03 -0.01 -0.02 0.01 0.00 28 1 -0.02 -0.00 -0.03 -0.03 -0.05 -0.08 -0.02 0.02 0.00 29 7 0.04 -0.02 -0.07 0.03 -0.06 -0.09 -0.02 0.01 0.01 30 6 0.06 -0.01 -0.08 -0.01 -0.02 -0.03 -0.01 0.01 0.00 31 6 0.09 -0.03 -0.10 -0.02 -0.02 0.05 -0.02 0.01 0.04 32 6 -0.06 0.05 0.15 -0.00 -0.08 -0.00 0.01 -0.03 -0.03 33 6 -0.07 -0.01 0.03 -0.04 -0.06 -0.02 -0.02 0.01 0.01 34 1 -0.17 -0.08 0.00 -0.12 -0.04 -0.06 -0.03 0.06 -0.00 35 1 -0.05 0.02 0.07 -0.06 -0.06 0.06 -0.05 -0.01 0.05 36 1 -0.29 0.07 0.22 0.06 -0.11 0.00 0.11 -0.04 -0.06 37 1 0.10 0.15 0.34 -0.04 -0.11 -0.04 -0.04 -0.10 -0.09 38 1 0.04 0.07 -0.32 -0.02 -0.07 0.13 -0.01 -0.03 0.12 39 1 0.27 -0.17 -0.10 -0.04 0.06 0.08 -0.07 0.08 0.06 40 8 0.05 0.02 -0.07 -0.03 0.03 -0.01 0.01 0.01 -0.02 41 1 -0.08 -0.03 -0.01 -0.20 -0.14 0.00 -0.04 -0.02 0.00 42 1 -0.10 0.00 -0.03 0.00 -0.10 -0.26 -0.04 0.00 -0.02 43 1 -0.12 -0.14 0.04 0.03 -0.01 0.11 -0.06 -0.04 -0.02 44 1 0.02 -0.12 0.10 0.19 0.09 0.40 -0.00 -0.01 0.05 45 1 -0.02 -0.03 0.01 0.35 0.25 -0.01 -0.02 0.04 -0.01 46 1 -0.05 -0.01 0.00 -0.04 0.05 0.01 -0.03 -0.05 -0.08 10 11 12 A A A Frequencies -- 169.1194 174.7741 182.5722 Red. masses -- 1.6033 1.6460 2.6525 Frc consts -- 0.0270 0.0296 0.0521 IR Inten -- 0.3375 0.0656 8.8320 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.02 -0.01 -0.06 0.03 0.02 0.01 -0.03 2 6 -0.03 -0.03 -0.01 -0.04 -0.02 -0.04 0.02 -0.05 -0.01 3 6 -0.02 -0.00 0.03 0.01 0.04 -0.01 0.02 -0.01 0.04 4 6 -0.00 0.03 0.03 0.01 0.01 0.00 -0.01 -0.02 -0.00 5 6 0.03 0.03 0.00 -0.01 -0.04 0.02 0.02 0.02 -0.04 6 6 0.10 0.02 -0.04 -0.05 -0.02 0.02 0.01 0.01 -0.01 7 6 -0.00 0.00 0.05 -0.01 0.08 -0.02 -0.01 -0.06 0.01 8 1 0.25 -0.05 -0.11 -0.18 0.12 0.01 -0.01 -0.07 0.09 9 1 -0.20 0.30 0.07 0.09 -0.04 -0.02 -0.02 -0.12 -0.02 10 1 -0.14 -0.27 0.27 0.08 0.24 -0.09 -0.01 -0.05 -0.02 11 1 0.22 -0.08 -0.02 -0.11 0.01 -0.00 0.03 0.04 0.01 12 1 0.13 0.10 -0.16 -0.08 -0.07 0.04 0.01 0.02 0.01 13 1 0.05 0.05 0.02 -0.03 -0.04 0.01 0.05 0.00 -0.03 14 7 0.01 0.00 -0.02 -0.01 -0.04 0.03 0.03 0.05 -0.06 15 6 0.01 0.01 -0.01 0.01 -0.04 0.01 -0.01 0.06 -0.03 16 6 -0.02 -0.03 -0.04 0.03 -0.01 -0.00 -0.00 0.03 0.04 17 6 0.04 0.01 0.01 0.00 0.00 0.00 -0.00 -0.04 -0.02 18 6 0.01 -0.00 -0.02 -0.04 -0.02 0.00 0.07 0.01 -0.04 19 1 -0.00 0.01 -0.03 -0.06 0.01 -0.03 0.09 -0.03 -0.03 20 1 0.02 -0.02 -0.03 -0.08 -0.05 0.00 0.11 0.03 -0.05 21 1 0.05 0.02 0.08 -0.00 0.04 0.01 -0.00 -0.09 -0.06 22 1 0.12 0.02 -0.03 0.03 -0.01 -0.00 -0.06 -0.06 0.02 23 1 -0.02 -0.13 -0.03 0.03 -0.00 -0.01 -0.01 0.11 0.04 24 1 -0.09 -0.01 -0.09 0.05 -0.01 -0.01 0.02 0.01 0.11 25 8 0.03 0.04 0.04 0.03 -0.08 -0.00 -0.06 0.11 -0.04 26 1 0.01 0.04 0.02 -0.01 0.02 -0.02 -0.01 -0.04 0.03 27 1 -0.02 0.04 0.04 0.04 0.03 0.02 -0.04 -0.05 -0.04 28 1 -0.03 0.01 0.03 0.01 0.08 -0.02 0.03 0.02 0.03 29 7 -0.02 -0.01 0.01 0.02 0.04 0.02 0.01 -0.01 0.07 30 6 -0.02 -0.02 -0.00 0.01 0.03 0.00 -0.03 -0.04 0.07 31 6 -0.05 -0.00 0.04 -0.02 0.05 0.00 0.01 -0.05 -0.11 32 6 -0.00 -0.04 -0.06 0.01 0.06 -0.03 -0.02 0.05 0.00 33 6 -0.06 0.04 0.03 0.03 0.06 -0.01 0.05 0.02 0.02 34 1 -0.10 0.14 -0.01 0.05 0.07 0.00 0.10 -0.02 0.05 35 1 -0.09 0.02 0.14 0.04 0.06 -0.01 0.09 0.04 -0.04 36 1 0.14 -0.04 -0.12 0.03 0.06 -0.05 -0.15 0.10 0.01 37 1 -0.09 -0.15 -0.14 -0.01 0.06 -0.06 0.05 0.12 0.08 38 1 -0.05 -0.07 0.15 -0.03 0.02 0.03 0.04 0.08 -0.28 39 1 -0.13 0.09 0.06 -0.05 0.07 0.00 0.07 -0.25 -0.18 40 8 0.01 -0.04 -0.03 0.03 -0.01 -0.01 -0.10 -0.09 0.15 41 1 -0.04 -0.09 0.01 -0.09 -0.11 0.00 0.01 -0.13 0.01 42 1 -0.05 -0.03 -0.07 -0.10 0.00 -0.13 0.01 -0.06 -0.09 43 1 -0.14 -0.16 -0.14 -0.30 -0.38 -0.13 -0.15 -0.24 -0.24 44 1 0.07 -0.04 0.18 0.25 -0.19 0.43 0.18 -0.05 0.30 45 1 -0.02 0.22 -0.11 0.05 0.34 -0.14 0.04 0.38 -0.18 46 1 0.02 0.03 0.01 0.04 -0.08 0.01 -0.06 0.11 -0.02 13 14 15 A A A Frequencies -- 188.0556 198.2445 219.7572 Red. masses -- 1.9294 2.3236 2.9802 Frc consts -- 0.0402 0.0538 0.0848 IR Inten -- 0.2678 5.2410 3.0277 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.07 -0.01 0.01 -0.03 0.03 0.05 -0.18 0.02 2 6 -0.01 0.00 0.01 -0.01 0.01 -0.01 0.08 -0.00 -0.00 3 6 -0.00 0.01 0.00 -0.01 0.01 -0.02 0.03 -0.03 -0.02 4 6 -0.00 -0.03 -0.02 -0.03 -0.07 -0.04 0.05 -0.15 0.04 5 6 0.02 -0.00 -0.04 -0.05 -0.04 -0.01 0.03 0.00 0.05 6 6 -0.03 0.00 0.02 -0.04 -0.05 -0.05 0.01 0.01 0.04 7 6 -0.00 -0.03 -0.00 0.01 -0.11 -0.09 0.02 -0.03 0.04 8 1 -0.29 0.01 0.26 0.30 -0.16 -0.26 0.18 -0.06 -0.05 9 1 0.14 -0.41 -0.08 -0.07 0.17 -0.02 -0.04 0.12 0.07 10 1 0.16 0.27 -0.20 -0.16 -0.39 -0.00 -0.07 -0.19 0.09 11 1 -0.08 0.09 0.03 -0.05 -0.08 -0.07 0.01 0.01 0.04 12 1 -0.06 -0.06 0.09 -0.00 -0.01 -0.03 0.01 0.01 0.05 13 1 0.03 -0.02 -0.04 -0.07 -0.02 -0.01 0.06 0.01 0.06 14 7 0.05 0.02 -0.03 -0.02 -0.01 0.03 0.06 0.04 0.05 15 6 0.03 0.02 0.00 0.02 -0.00 0.03 0.02 0.02 0.00 16 6 -0.03 -0.06 -0.04 -0.02 -0.01 -0.08 0.02 0.03 0.02 17 6 0.02 -0.05 -0.02 -0.02 0.08 -0.02 -0.00 0.00 -0.01 18 6 0.13 0.00 0.05 0.04 0.07 0.12 -0.06 -0.00 -0.09 19 1 0.18 -0.10 0.14 0.05 -0.03 0.26 -0.06 0.10 -0.25 20 1 0.22 0.12 0.06 0.10 0.22 0.17 -0.18 -0.14 -0.10 21 1 0.03 -0.13 -0.04 -0.02 0.06 -0.04 -0.01 0.04 -0.00 22 1 -0.05 0.02 -0.02 -0.07 0.18 -0.04 0.04 -0.05 -0.00 23 1 -0.01 -0.16 -0.06 0.02 -0.13 -0.11 0.03 0.07 0.01 24 1 -0.14 -0.04 -0.07 -0.09 0.02 -0.17 0.05 0.02 0.04 25 8 0.04 0.09 0.06 0.08 0.00 0.10 -0.05 0.01 -0.06 26 1 -0.02 -0.05 0.02 -0.05 -0.12 0.03 0.06 -0.26 0.22 27 1 -0.01 -0.06 -0.05 0.00 -0.13 -0.09 0.07 -0.29 -0.11 28 1 0.02 0.01 -0.00 0.02 0.04 -0.04 0.03 -0.04 -0.01 29 7 -0.04 0.02 0.02 -0.03 0.04 0.03 -0.08 0.04 -0.02 30 6 -0.02 0.02 -0.01 -0.01 0.03 0.02 -0.05 0.07 -0.01 31 6 -0.00 0.01 0.01 0.01 0.02 -0.04 0.03 0.03 -0.03 32 6 0.00 -0.03 -0.03 -0.00 0.05 0.00 -0.01 -0.02 0.00 33 6 -0.08 0.05 0.05 0.05 -0.00 -0.04 -0.09 0.02 0.00 34 1 -0.14 0.16 -0.00 0.14 -0.07 0.02 -0.12 0.05 -0.02 35 1 -0.13 0.03 0.15 0.07 -0.01 -0.16 -0.13 -0.01 0.04 36 1 0.11 -0.02 -0.09 -0.08 0.05 0.03 0.02 -0.03 -0.00 37 1 -0.05 -0.15 -0.07 0.04 0.12 0.03 -0.01 -0.08 0.03 38 1 0.01 0.00 0.05 0.03 0.08 -0.10 0.08 0.10 -0.08 39 1 -0.03 0.04 0.01 0.04 -0.06 -0.06 0.08 -0.05 -0.05 40 8 0.00 0.03 -0.03 -0.02 0.03 0.02 -0.06 0.17 -0.02 41 1 0.02 0.03 -0.00 -0.04 0.01 -0.01 0.13 0.06 -0.03 42 1 -0.04 0.03 0.06 -0.02 0.02 -0.02 0.05 0.03 0.09 43 1 -0.07 -0.07 -0.01 -0.06 -0.07 0.05 -0.10 -0.27 0.04 44 1 -0.03 -0.09 -0.06 0.06 -0.06 0.08 0.20 -0.28 0.05 45 1 -0.10 -0.09 0.01 0.04 0.00 0.01 0.03 -0.13 0.01 46 1 0.03 0.08 0.02 0.09 -0.01 0.09 -0.03 0.05 -0.05 16 17 18 A A A Frequencies -- 236.9585 254.7190 264.7157 Red. masses -- 2.4822 2.9796 1.8170 Frc consts -- 0.0821 0.1139 0.0750 IR Inten -- 4.8833 32.1829 3.3037 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.11 -0.01 0.02 -0.02 -0.05 0.02 -0.02 0.01 2 6 0.01 -0.07 -0.08 0.13 0.06 0.09 -0.01 -0.03 -0.03 3 6 0.07 0.01 -0.06 0.06 -0.01 0.04 -0.00 -0.01 -0.00 4 6 0.04 0.02 -0.08 -0.00 -0.04 -0.03 0.00 -0.02 0.01 5 6 -0.02 0.00 -0.02 -0.03 0.05 -0.04 0.02 0.03 -0.00 6 6 -0.04 0.00 -0.00 -0.02 0.04 -0.07 0.16 0.01 -0.12 7 6 -0.00 -0.02 -0.03 -0.04 -0.11 -0.05 -0.00 -0.03 0.02 8 1 0.11 -0.04 -0.11 -0.03 -0.14 0.12 -0.31 0.01 0.34 9 1 -0.01 0.09 0.00 -0.07 -0.25 -0.12 -0.04 -0.39 -0.13 10 1 -0.07 -0.12 -0.02 -0.05 -0.10 -0.11 0.18 0.26 -0.00 11 1 -0.07 0.02 -0.01 0.02 0.03 -0.06 0.34 -0.14 -0.10 12 1 -0.04 -0.01 0.04 0.01 0.07 -0.07 0.22 0.15 -0.31 13 1 -0.07 -0.00 -0.04 -0.04 0.10 -0.02 0.01 0.13 0.04 14 7 -0.02 0.01 0.03 -0.05 0.04 0.03 -0.03 -0.02 0.03 15 6 -0.03 0.00 0.02 -0.08 0.03 0.03 -0.00 -0.02 0.02 16 6 -0.03 0.02 0.01 -0.09 0.03 0.04 0.01 0.03 -0.02 17 6 -0.03 0.03 0.02 -0.06 0.03 0.05 -0.02 0.07 -0.00 18 6 -0.05 0.02 0.01 -0.06 0.03 0.03 -0.06 0.03 0.03 19 1 -0.05 0.04 -0.02 -0.06 0.04 0.01 -0.08 0.05 0.03 20 1 -0.08 -0.00 0.02 -0.07 0.01 0.03 -0.10 0.03 0.05 21 1 -0.03 0.04 0.02 -0.06 0.03 0.07 -0.02 0.12 0.01 22 1 -0.02 0.03 0.01 -0.05 0.04 0.04 0.00 0.08 -0.01 23 1 -0.02 0.02 0.01 -0.10 0.01 0.05 0.02 0.03 -0.03 24 1 -0.02 0.02 0.00 -0.10 0.03 0.02 0.04 0.03 -0.05 25 8 -0.03 -0.01 -0.01 -0.08 0.02 -0.00 0.02 -0.05 0.02 26 1 0.05 0.04 -0.11 -0.01 -0.09 0.05 0.02 -0.05 0.06 27 1 0.06 0.06 -0.04 -0.04 -0.10 -0.11 -0.01 -0.06 -0.04 28 1 0.09 0.09 -0.08 0.10 -0.07 0.05 -0.01 0.02 -0.01 29 7 0.10 0.00 0.03 0.04 -0.01 0.01 -0.03 0.01 0.02 30 6 0.03 -0.02 0.03 0.08 -0.04 -0.05 -0.03 0.01 0.02 31 6 -0.00 0.01 -0.02 0.01 0.00 0.05 -0.01 -0.00 -0.02 32 6 0.02 0.04 -0.04 0.03 0.00 0.02 -0.01 0.01 -0.01 33 6 -0.05 0.15 0.11 0.03 0.01 0.02 -0.00 0.00 -0.00 34 1 -0.20 0.32 -0.00 0.03 0.01 0.02 0.02 0.00 0.01 35 1 -0.07 0.17 0.35 0.04 0.02 0.02 -0.00 -0.00 -0.02 36 1 0.13 0.10 -0.14 0.05 -0.00 0.01 -0.02 0.01 -0.02 37 1 -0.04 -0.11 -0.07 0.01 -0.00 -0.01 -0.01 0.01 -0.01 38 1 -0.00 0.00 0.00 -0.05 -0.10 0.14 0.01 0.03 -0.05 39 1 -0.04 0.01 -0.03 -0.02 0.12 0.10 -0.00 -0.05 -0.04 40 8 0.00 -0.10 0.08 0.14 -0.06 -0.11 -0.03 0.01 0.03 41 1 -0.02 -0.10 -0.06 0.26 0.18 0.02 -0.04 -0.07 -0.01 42 1 -0.04 -0.04 -0.12 0.16 0.06 0.27 -0.02 -0.03 -0.08 43 1 0.16 0.11 0.19 -0.12 -0.24 -0.25 0.05 0.04 0.07 44 1 -0.09 -0.04 -0.24 0.19 -0.12 0.09 -0.01 -0.00 -0.03 45 1 0.09 -0.42 0.09 -0.12 0.25 -0.11 0.06 -0.10 0.03 46 1 -0.04 -0.02 0.02 -0.12 -0.01 -0.02 0.03 -0.04 0.03 19 20 21 A A A Frequencies -- 279.3051 334.7069 362.9337 Red. masses -- 2.6618 4.0621 3.8878 Frc consts -- 0.1223 0.2681 0.3017 IR Inten -- 10.7449 1.6162 4.3008 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.04 -0.15 0.10 0.02 -0.06 0.04 -0.00 2 6 -0.11 -0.09 -0.09 -0.11 0.03 0.06 -0.06 -0.16 0.07 3 6 -0.04 0.03 0.01 -0.02 0.00 -0.03 0.00 -0.07 0.11 4 6 -0.02 -0.08 0.05 0.02 -0.01 -0.06 -0.01 -0.10 0.14 5 6 0.01 0.04 0.02 0.01 0.07 -0.01 0.01 -0.07 0.06 6 6 -0.00 0.05 0.02 -0.05 0.09 -0.06 -0.02 -0.07 -0.04 7 6 0.01 -0.03 0.02 -0.06 -0.10 -0.06 -0.04 -0.03 -0.04 8 1 0.06 -0.05 0.06 0.07 -0.17 0.09 -0.08 -0.03 -0.02 9 1 -0.01 -0.05 0.01 -0.11 -0.19 -0.12 -0.04 -0.06 -0.05 10 1 -0.03 -0.07 -0.01 -0.13 -0.19 -0.14 -0.02 -0.00 -0.03 11 1 0.00 0.06 0.03 -0.03 0.09 -0.05 -0.02 -0.13 -0.06 12 1 0.01 0.05 0.04 -0.04 0.10 -0.05 -0.02 -0.06 -0.08 13 1 0.05 0.05 0.04 -0.03 0.12 -0.00 0.10 -0.06 0.10 14 7 0.03 0.05 0.02 0.18 0.10 0.23 -0.02 -0.03 -0.05 15 6 -0.01 0.04 0.01 0.12 0.03 0.10 -0.02 -0.01 -0.03 16 6 -0.04 -0.02 0.03 0.04 -0.06 -0.01 0.01 0.02 -0.00 17 6 0.00 -0.05 0.02 0.01 -0.05 -0.01 -0.00 0.03 -0.01 18 6 0.02 -0.02 -0.03 0.01 -0.03 -0.03 -0.00 0.02 0.00 19 1 0.05 0.00 -0.10 0.07 0.09 -0.31 -0.02 -0.00 0.05 20 1 0.00 -0.07 -0.05 -0.22 -0.20 -0.01 0.03 0.05 -0.00 21 1 0.01 -0.08 0.03 0.01 -0.04 -0.03 -0.00 0.03 -0.01 22 1 0.01 -0.07 0.02 0.01 -0.05 -0.01 -0.01 0.03 -0.00 23 1 -0.04 -0.04 0.03 0.12 -0.21 -0.09 -0.01 0.08 0.01 24 1 -0.09 -0.01 0.04 -0.14 -0.02 -0.06 0.07 0.01 0.01 25 8 -0.04 0.04 -0.04 0.03 -0.11 -0.08 -0.04 0.07 0.01 26 1 -0.03 -0.17 0.20 0.02 -0.05 0.01 -0.05 -0.14 0.20 27 1 -0.02 -0.20 -0.09 0.02 -0.05 -0.10 0.01 -0.16 0.07 28 1 -0.05 0.15 -0.02 0.02 -0.04 -0.02 -0.06 -0.14 0.14 29 7 -0.07 0.06 0.12 0.06 -0.03 -0.06 0.16 -0.09 -0.13 30 6 0.02 0.00 -0.01 0.01 -0.01 0.01 0.09 -0.02 -0.06 31 6 -0.01 0.02 0.00 -0.00 -0.00 -0.01 0.00 0.03 -0.00 32 6 0.01 0.05 -0.02 -0.00 0.01 -0.01 0.02 0.12 -0.03 33 6 0.10 0.00 -0.02 -0.01 0.01 -0.01 0.02 0.10 -0.03 34 1 0.27 -0.06 0.08 -0.08 0.03 -0.05 -0.15 0.17 -0.14 35 1 0.12 -0.02 -0.21 -0.00 0.04 0.07 0.05 0.18 0.17 36 1 -0.02 0.06 -0.00 -0.01 0.01 -0.00 -0.03 0.12 -0.01 37 1 0.03 0.13 -0.03 -0.00 0.01 -0.00 0.05 0.16 -0.01 38 1 -0.03 -0.00 0.01 -0.01 -0.01 -0.01 -0.10 -0.10 0.06 39 1 -0.03 0.04 0.00 -0.01 -0.00 -0.01 -0.08 0.15 0.02 40 8 0.12 -0.05 -0.12 -0.04 -0.00 0.07 0.02 0.16 0.01 41 1 -0.24 -0.26 -0.01 -0.13 0.06 0.06 -0.09 -0.30 0.12 42 1 -0.14 -0.09 -0.32 -0.11 0.03 0.06 -0.07 -0.17 -0.09 43 1 0.10 0.18 0.23 -0.09 0.08 -0.09 0.11 0.11 -0.11 44 1 -0.13 0.08 -0.06 -0.19 0.14 0.04 -0.23 0.17 0.00 45 1 0.15 -0.23 0.09 -0.20 0.18 0.00 -0.08 0.07 -0.01 46 1 -0.07 0.02 -0.06 0.09 -0.05 0.00 -0.05 0.10 0.00 22 23 24 A A A Frequencies -- 393.5866 417.6370 445.8847 Red. masses -- 2.7072 3.3460 3.2772 Frc consts -- 0.2471 0.3439 0.3839 IR Inten -- 5.5602 5.8453 10.1570 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.06 -0.03 -0.01 0.01 -0.01 0.05 -0.04 0.01 2 6 0.09 -0.11 -0.00 0.01 -0.07 0.05 0.00 0.13 -0.11 3 6 0.00 -0.04 0.12 0.01 -0.07 0.01 -0.07 0.10 -0.00 4 6 -0.03 0.17 0.08 -0.03 -0.06 -0.08 -0.03 -0.01 0.20 5 6 -0.01 0.04 0.01 -0.01 0.16 -0.10 -0.02 0.07 0.11 6 6 -0.07 0.06 -0.05 -0.00 0.20 0.07 -0.04 0.09 -0.04 7 6 -0.08 -0.07 -0.08 0.05 0.03 0.07 -0.06 -0.05 -0.05 8 1 0.01 -0.12 0.04 0.18 -0.01 0.12 0.04 -0.11 0.11 9 1 -0.11 -0.13 -0.12 0.04 0.04 0.06 -0.10 -0.15 -0.11 10 1 -0.14 -0.14 -0.14 -0.02 -0.07 0.01 -0.11 -0.11 -0.13 11 1 -0.11 0.07 -0.07 -0.06 0.39 0.13 -0.05 0.03 -0.07 12 1 -0.09 0.03 -0.02 -0.03 0.10 0.23 -0.03 0.11 -0.04 13 1 0.03 0.06 0.03 -0.04 0.16 -0.10 0.11 0.08 0.18 14 7 0.01 0.02 0.02 -0.10 -0.02 -0.08 -0.06 0.00 -0.05 15 6 0.02 0.01 0.01 -0.06 -0.02 -0.05 -0.03 -0.00 -0.06 16 6 0.01 -0.02 -0.00 -0.03 0.01 0.01 -0.01 0.00 -0.00 17 6 0.01 -0.03 -0.00 0.02 -0.03 0.01 0.04 -0.05 -0.00 18 6 0.02 -0.02 -0.00 0.01 -0.04 0.01 0.04 -0.03 -0.02 19 1 0.03 -0.01 -0.02 -0.01 -0.09 0.12 0.04 -0.08 0.06 20 1 0.01 -0.03 -0.00 0.11 0.03 -0.01 0.13 0.02 -0.04 21 1 0.01 -0.03 -0.00 0.02 -0.03 0.06 0.04 -0.05 0.03 22 1 0.01 -0.03 -0.00 0.05 -0.04 -0.00 0.06 -0.06 -0.01 23 1 0.02 -0.04 -0.01 -0.09 0.10 0.06 -0.06 0.09 0.05 24 1 -0.03 -0.01 -0.00 0.03 -0.01 0.07 0.05 -0.02 0.07 25 8 0.04 -0.05 -0.01 0.12 -0.15 0.04 0.07 -0.04 0.00 26 1 0.00 0.36 -0.23 0.03 -0.21 0.16 -0.07 -0.12 0.37 27 1 -0.12 0.41 0.34 -0.15 -0.23 -0.30 0.06 -0.17 0.03 28 1 -0.05 -0.05 0.13 0.07 -0.10 0.00 -0.24 0.12 0.03 29 7 -0.05 -0.00 0.04 0.01 -0.04 0.00 0.07 0.00 -0.10 30 6 -0.04 0.00 0.02 0.00 -0.02 0.03 0.05 0.01 -0.05 31 6 -0.02 -0.02 -0.01 -0.02 -0.01 -0.02 0.03 0.03 0.02 32 6 -0.02 0.00 -0.02 -0.01 0.04 -0.03 0.02 -0.02 0.03 33 6 -0.01 -0.00 -0.01 0.01 0.03 -0.00 -0.02 -0.01 -0.02 34 1 0.05 -0.01 0.02 -0.01 0.06 -0.02 -0.13 -0.01 -0.08 35 1 -0.01 -0.01 -0.06 0.03 0.06 0.04 -0.04 -0.01 0.06 36 1 -0.03 0.01 -0.02 -0.03 0.05 -0.04 0.01 -0.04 0.06 37 1 -0.02 0.01 -0.02 -0.01 0.05 -0.03 0.03 -0.02 0.04 38 1 -0.01 0.02 -0.05 -0.04 -0.01 -0.05 -0.00 -0.05 0.10 39 1 -0.03 -0.07 -0.04 -0.06 -0.06 -0.05 0.04 0.16 0.08 40 8 -0.00 0.10 -0.04 0.00 0.08 0.02 -0.05 -0.10 0.08 41 1 0.11 -0.22 0.02 0.02 -0.06 0.04 0.02 0.15 -0.12 42 1 0.08 -0.12 -0.08 0.03 -0.08 0.05 0.01 0.13 -0.04 43 1 0.16 -0.02 -0.00 0.06 0.01 -0.09 -0.12 -0.04 0.20 44 1 0.08 -0.03 -0.04 -0.06 0.05 0.01 0.17 -0.14 -0.01 45 1 0.16 -0.10 -0.03 -0.05 0.06 -0.02 0.13 -0.15 0.02 46 1 0.05 -0.05 0.00 0.15 -0.19 0.14 0.09 -0.06 0.05 25 26 27 A A A Frequencies -- 514.8716 542.7690 554.6765 Red. masses -- 3.0373 3.4737 3.0227 Frc consts -- 0.4744 0.6029 0.5479 IR Inten -- 1.4184 7.6400 0.4822 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 -0.01 -0.00 0.01 0.01 -0.06 0.03 0.02 2 6 0.02 0.03 -0.04 -0.03 0.13 -0.10 -0.02 0.00 0.02 3 6 -0.09 -0.03 -0.01 -0.07 -0.01 -0.09 0.08 -0.02 -0.08 4 6 -0.13 -0.01 -0.01 -0.01 0.01 0.02 0.15 -0.01 0.03 5 6 -0.13 -0.04 0.01 0.01 0.01 0.04 0.03 -0.04 0.11 6 6 0.04 -0.12 0.02 -0.01 0.04 -0.00 -0.02 -0.06 -0.02 7 6 0.04 0.02 0.03 -0.01 -0.01 -0.01 -0.03 -0.02 -0.04 8 1 -0.10 0.09 -0.11 0.03 -0.03 0.05 -0.05 -0.02 -0.04 9 1 0.11 0.08 0.09 -0.03 -0.04 -0.03 -0.02 -0.04 -0.04 10 1 0.13 0.14 0.09 -0.04 -0.04 -0.03 -0.03 -0.01 -0.05 11 1 0.16 -0.31 -0.00 -0.03 0.05 -0.01 0.02 -0.20 -0.06 12 1 0.14 0.08 -0.13 -0.02 0.02 0.01 0.01 -0.00 -0.12 13 1 -0.13 -0.11 -0.03 0.03 0.06 0.06 0.05 -0.09 0.10 14 7 -0.02 0.10 -0.01 0.02 -0.03 0.03 0.01 0.08 -0.00 15 6 0.06 0.15 0.05 -0.01 -0.07 -0.02 -0.12 0.03 -0.11 16 6 -0.08 0.01 0.06 0.06 -0.02 -0.04 -0.15 0.08 0.03 17 6 -0.03 -0.05 0.06 0.04 0.00 -0.04 -0.01 -0.02 0.03 18 6 0.04 0.03 -0.04 -0.01 -0.03 0.02 0.05 0.04 -0.05 19 1 0.07 0.04 -0.09 0.00 -0.04 0.02 0.07 0.02 -0.06 20 1 0.07 -0.03 -0.08 -0.02 -0.01 0.04 0.08 0.02 -0.07 21 1 -0.03 -0.13 0.03 0.03 0.06 -0.02 0.01 -0.11 0.12 22 1 -0.08 -0.07 0.09 0.07 0.01 -0.06 0.04 -0.03 0.01 23 1 -0.03 -0.26 0.02 0.04 0.12 -0.03 -0.28 0.27 0.15 24 1 -0.41 0.06 0.02 0.21 -0.05 -0.01 0.00 0.03 0.17 25 8 0.10 -0.06 -0.10 -0.06 0.06 0.03 0.10 -0.05 0.02 26 1 -0.13 -0.00 -0.03 0.04 0.03 -0.02 0.22 0.04 -0.05 27 1 -0.13 0.00 0.01 0.02 0.03 0.06 0.25 0.05 0.12 28 1 -0.11 -0.00 -0.01 -0.12 0.11 -0.12 0.09 -0.01 -0.08 29 7 0.01 -0.05 -0.00 0.03 -0.10 0.08 0.02 -0.00 0.00 30 6 0.05 -0.04 0.01 0.06 -0.12 0.07 -0.06 0.04 0.10 31 6 -0.01 -0.03 -0.01 -0.10 -0.16 -0.04 -0.05 0.02 -0.01 32 6 0.00 0.04 -0.02 -0.08 0.02 -0.06 -0.06 -0.04 -0.02 33 6 0.02 0.03 0.00 0.06 0.01 0.09 -0.00 -0.03 0.03 34 1 -0.02 0.08 -0.03 0.08 0.04 0.09 0.02 -0.08 0.05 35 1 0.03 0.07 0.07 0.14 0.10 0.10 0.03 -0.01 -0.03 36 1 -0.04 0.06 -0.02 -0.08 0.11 -0.16 0.07 -0.04 -0.07 37 1 0.02 0.07 -0.01 -0.09 0.01 -0.09 -0.13 -0.11 -0.09 38 1 -0.07 -0.10 0.02 -0.19 -0.20 -0.10 0.06 0.23 -0.20 39 1 -0.08 0.02 -0.00 -0.20 -0.23 -0.10 0.03 -0.26 -0.12 40 8 0.03 0.06 0.03 0.09 0.15 0.00 0.06 0.02 -0.03 41 1 0.08 0.16 -0.09 0.02 0.40 -0.19 -0.07 0.04 0.02 42 1 0.10 -0.00 0.12 0.06 0.11 0.18 -0.05 0.02 0.02 43 1 -0.03 -0.04 0.06 -0.16 -0.02 0.15 -0.01 0.02 -0.05 44 1 0.11 -0.06 0.01 0.11 -0.07 0.04 -0.10 0.06 0.02 45 1 0.10 -0.05 -0.02 0.09 -0.04 -0.00 -0.10 0.07 0.02 46 1 0.14 -0.11 0.02 -0.07 0.11 0.00 0.09 -0.16 0.10 28 29 30 A A A Frequencies -- 583.9497 598.2772 622.3403 Red. masses -- 2.5989 3.1453 2.8047 Frc consts -- 0.5221 0.6633 0.6400 IR Inten -- 7.7743 8.5096 21.9323 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.03 -0.01 -0.01 -0.04 0.02 0.02 2 6 -0.00 0.01 -0.00 0.01 -0.05 0.02 -0.02 -0.01 -0.01 3 6 0.01 0.00 -0.01 -0.10 -0.14 -0.07 -0.01 -0.11 -0.12 4 6 0.02 -0.00 0.05 -0.10 -0.01 -0.02 0.10 -0.02 0.02 5 6 0.02 0.01 0.01 -0.12 0.03 0.06 0.03 0.01 0.09 6 6 -0.00 0.04 -0.01 -0.01 0.02 0.02 -0.00 0.05 -0.01 7 6 -0.01 -0.00 -0.01 0.02 0.01 0.02 -0.02 -0.00 -0.02 8 1 0.03 -0.02 0.05 0.01 0.01 0.01 0.05 -0.04 0.08 9 1 -0.04 -0.02 -0.03 0.07 -0.01 0.03 -0.06 -0.06 -0.06 10 1 -0.03 -0.03 -0.01 0.02 0.02 -0.03 -0.06 -0.06 -0.05 11 1 -0.06 0.11 -0.00 0.11 -0.15 -0.00 -0.03 0.03 -0.04 12 1 -0.04 -0.03 0.05 0.08 0.18 -0.09 -0.03 0.03 -0.01 13 1 0.07 0.04 0.04 -0.13 0.04 0.06 0.08 0.03 0.12 14 7 -0.08 -0.06 -0.11 -0.00 0.02 0.09 -0.05 -0.03 -0.07 15 6 0.12 0.04 0.07 -0.03 -0.04 -0.05 0.05 0.01 -0.04 16 6 0.06 -0.07 0.04 0.05 -0.01 -0.06 0.02 -0.05 0.04 17 6 -0.05 0.01 0.06 0.07 -0.04 -0.07 -0.04 -0.00 0.07 18 6 -0.06 0.01 0.03 0.01 -0.07 0.02 -0.04 0.02 0.02 19 1 -0.12 0.02 0.09 0.07 -0.11 0.01 -0.09 0.03 0.06 20 1 0.02 0.00 -0.01 -0.00 -0.02 0.06 0.03 -0.01 -0.03 21 1 -0.08 0.03 -0.10 0.08 0.04 0.05 -0.06 -0.01 -0.06 22 1 -0.18 -0.00 0.12 0.19 -0.03 -0.13 -0.15 -0.01 0.12 23 1 0.17 -0.40 -0.04 0.01 0.21 -0.04 0.01 -0.18 0.05 24 1 -0.23 0.01 -0.14 0.22 -0.06 0.07 -0.08 -0.02 -0.05 25 8 -0.00 0.03 -0.08 -0.03 0.06 0.01 0.05 0.03 -0.05 26 1 0.03 -0.04 0.12 0.02 0.05 -0.12 0.29 0.09 -0.14 27 1 0.04 -0.06 -0.01 -0.15 0.08 0.08 0.13 0.12 0.18 28 1 -0.03 -0.01 0.00 -0.11 -0.14 -0.06 0.02 -0.06 -0.14 29 7 0.08 -0.03 -0.05 -0.01 -0.05 -0.05 -0.10 0.00 0.04 30 6 -0.05 0.07 0.12 -0.05 0.08 0.11 -0.06 -0.04 0.00 31 6 -0.04 0.07 -0.01 0.05 0.14 0.03 0.06 -0.07 0.05 32 6 -0.07 -0.03 -0.02 0.05 0.06 -0.01 0.14 0.07 0.02 33 6 -0.01 -0.04 0.01 -0.02 0.03 -0.05 0.03 0.08 -0.02 34 1 -0.03 -0.10 0.02 -0.04 0.08 -0.07 0.02 0.24 -0.06 35 1 0.05 0.02 -0.01 -0.01 0.06 0.02 -0.08 0.01 0.08 36 1 0.12 -0.07 -0.07 0.11 -0.02 0.06 -0.13 0.10 0.11 37 1 -0.18 -0.14 -0.13 0.03 0.05 -0.04 0.29 0.24 0.17 38 1 0.10 0.35 -0.26 0.20 0.37 -0.10 0.09 -0.14 0.21 39 1 0.08 -0.30 -0.14 0.10 -0.12 -0.08 -0.10 0.06 0.06 40 8 0.09 -0.01 -0.01 0.08 -0.08 -0.01 -0.06 -0.02 -0.04 41 1 -0.01 0.02 -0.01 0.09 0.19 -0.08 -0.02 0.22 -0.07 42 1 -0.01 0.01 0.01 0.12 -0.10 0.27 0.03 -0.02 0.19 43 1 -0.01 0.01 0.00 0.05 -0.01 -0.04 -0.01 0.01 -0.03 44 1 -0.01 0.01 0.01 -0.01 0.03 0.06 -0.07 0.05 0.06 45 1 -0.01 0.01 0.00 0.06 0.04 -0.04 -0.03 0.07 -0.01 46 1 -0.02 0.05 -0.15 -0.03 0.10 -0.04 0.06 0.03 -0.08 31 32 33 A A A Frequencies -- 650.9145 653.1408 664.1566 Red. masses -- 2.9059 3.8700 3.7163 Frc consts -- 0.7254 0.9727 0.9658 IR Inten -- 4.2819 3.8250 2.0443 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 -0.01 -0.01 0.00 0.00 -0.02 0.01 0.01 2 6 -0.02 0.03 -0.06 -0.00 0.03 -0.01 -0.01 -0.04 0.00 3 6 -0.11 -0.05 0.02 0.04 0.05 0.02 -0.03 -0.11 -0.09 4 6 -0.06 -0.01 0.06 0.02 0.02 0.02 0.07 -0.03 0.04 5 6 0.17 -0.05 -0.13 -0.02 0.01 0.00 0.05 -0.01 0.04 6 6 0.04 -0.02 -0.03 -0.01 -0.02 0.01 0.00 0.02 -0.01 7 6 0.00 -0.00 0.01 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 8 1 -0.03 0.01 0.01 -0.02 0.01 -0.04 0.02 -0.02 0.05 9 1 -0.11 0.04 -0.03 0.02 0.01 0.01 -0.05 -0.03 -0.04 10 1 0.02 -0.01 0.14 0.00 0.02 -0.02 -0.03 -0.03 -0.01 11 1 -0.17 0.31 0.02 0.02 -0.06 0.00 -0.05 0.05 -0.02 12 1 -0.10 -0.29 0.22 0.01 0.01 -0.02 -0.03 -0.04 0.03 13 1 0.24 -0.00 -0.08 -0.03 -0.03 -0.01 0.12 0.00 0.08 14 7 0.12 -0.01 -0.02 -0.06 -0.02 -0.03 -0.06 -0.04 -0.08 15 6 -0.05 -0.05 0.02 0.02 0.09 0.20 0.02 0.08 0.20 16 6 -0.07 0.03 0.03 -0.02 0.11 -0.03 -0.03 0.10 -0.01 17 6 -0.05 0.07 0.04 0.08 -0.00 -0.14 0.05 0.02 -0.10 18 6 0.05 0.10 -0.06 0.06 -0.05 -0.05 0.06 -0.02 -0.07 19 1 -0.02 0.21 -0.15 0.12 -0.19 0.08 0.08 -0.13 0.08 20 1 -0.07 -0.03 -0.06 0.11 0.14 0.02 0.12 0.15 -0.01 21 1 -0.04 -0.09 -0.07 0.11 0.06 0.11 0.07 0.04 0.08 22 1 -0.19 0.08 0.09 0.30 -0.03 -0.22 0.20 -0.01 -0.15 23 1 -0.10 0.00 0.07 0.15 0.02 -0.20 0.14 -0.05 -0.17 24 1 0.00 0.04 -0.06 -0.19 0.12 0.03 -0.22 0.13 -0.00 25 8 -0.03 -0.08 0.07 -0.09 -0.08 0.04 -0.09 -0.08 0.02 26 1 -0.11 0.05 -0.06 -0.02 -0.05 0.14 0.23 0.08 -0.14 27 1 -0.15 0.05 0.11 0.06 -0.07 -0.07 0.07 0.11 0.20 28 1 -0.19 -0.03 0.03 0.01 0.03 0.03 -0.01 -0.04 -0.11 29 7 -0.01 -0.06 -0.04 0.07 -0.02 -0.06 -0.09 0.01 0.07 30 6 -0.04 0.01 0.08 -0.19 -0.01 0.09 0.15 0.01 -0.07 31 6 0.02 0.03 0.03 -0.02 -0.12 0.07 0.03 0.11 -0.06 32 6 0.05 0.04 -0.01 0.11 0.01 0.04 -0.07 0.01 -0.03 33 6 -0.01 0.02 -0.05 0.07 0.05 0.02 -0.06 -0.03 -0.01 34 1 -0.06 0.11 -0.10 -0.03 0.16 -0.06 0.06 -0.10 0.06 35 1 -0.04 0.03 0.06 -0.02 -0.01 0.16 0.02 0.02 -0.14 36 1 -0.02 -0.00 0.07 -0.06 0.06 0.06 0.06 -0.03 -0.04 37 1 0.09 0.11 0.02 0.18 0.13 0.10 -0.12 -0.08 -0.07 38 1 0.11 0.13 -0.01 0.18 0.09 0.01 -0.13 -0.07 0.02 39 1 -0.02 -0.09 -0.04 -0.06 -0.32 -0.03 0.06 0.30 0.04 40 8 0.04 -0.03 -0.00 -0.05 -0.00 -0.14 0.04 -0.01 0.11 41 1 0.05 0.17 -0.12 -0.03 -0.05 0.02 0.02 0.19 -0.07 42 1 0.05 0.00 0.12 -0.03 0.04 -0.09 0.04 -0.05 0.21 43 1 -0.08 0.01 0.11 -0.04 -0.00 0.03 0.04 0.02 -0.04 44 1 0.06 -0.03 0.05 0.02 -0.02 -0.03 -0.08 0.06 0.07 45 1 0.12 -0.05 -0.02 -0.02 -0.02 0.01 0.01 0.07 -0.02 46 1 -0.05 -0.10 0.07 -0.15 -0.14 -0.05 -0.11 -0.09 0.06 34 35 36 A A A Frequencies -- 734.4938 746.8854 806.8805 Red. masses -- 2.1863 2.0474 1.4026 Frc consts -- 0.6949 0.6729 0.5380 IR Inten -- 4.0833 23.4136 5.0061 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.00 -0.01 -0.00 -0.00 -0.01 -0.03 -0.01 2 6 -0.01 -0.04 0.00 -0.02 -0.03 -0.02 -0.03 -0.09 -0.00 3 6 -0.01 -0.02 -0.03 -0.04 -0.04 -0.01 0.01 0.05 -0.00 4 6 -0.03 -0.01 -0.00 -0.02 -0.02 0.02 0.04 0.08 0.01 5 6 -0.06 0.01 0.04 0.06 -0.01 -0.04 -0.01 0.05 -0.00 6 6 -0.03 0.04 0.02 0.04 -0.03 -0.03 0.01 -0.06 0.00 7 6 0.00 0.01 0.01 0.01 -0.01 -0.00 -0.02 -0.02 -0.03 8 1 0.07 -0.01 0.03 -0.07 0.01 0.00 -0.12 0.02 -0.10 9 1 0.10 -0.04 0.04 -0.14 0.03 -0.06 -0.06 0.05 -0.02 10 1 -0.04 -0.02 -0.13 0.05 0.01 0.18 0.04 0.04 0.09 11 1 0.14 -0.15 0.01 -0.17 0.20 -0.03 -0.07 0.00 -0.01 12 1 0.04 0.21 -0.17 -0.03 -0.21 0.21 0.02 -0.09 0.10 13 1 -0.05 -0.05 0.02 0.07 0.05 0.00 -0.07 0.03 -0.03 14 7 0.02 -0.01 -0.03 0.00 0.01 0.03 -0.01 0.01 0.01 15 6 -0.04 -0.06 0.00 0.03 0.04 -0.01 -0.01 -0.00 -0.01 16 6 0.06 -0.03 0.01 -0.05 0.02 -0.01 0.02 -0.00 -0.01 17 6 0.03 0.04 0.02 -0.03 -0.03 -0.01 0.02 -0.00 -0.00 18 6 0.09 0.09 -0.09 -0.06 -0.05 0.06 0.01 -0.01 0.00 19 1 -0.01 0.21 -0.16 0.00 -0.13 0.10 -0.01 0.03 -0.02 20 1 0.05 -0.09 -0.16 -0.05 0.06 0.11 0.00 -0.05 -0.02 21 1 0.01 -0.14 -0.29 -0.01 0.09 0.21 0.01 -0.02 -0.08 22 1 -0.28 0.03 0.16 0.19 -0.02 -0.11 -0.06 -0.01 0.03 23 1 0.02 -0.20 0.06 -0.02 0.15 -0.03 0.01 -0.05 0.01 24 1 0.05 0.02 -0.21 -0.03 -0.02 0.16 0.01 0.01 -0.05 25 8 -0.05 -0.05 0.07 0.05 0.03 -0.05 -0.00 0.00 0.01 26 1 0.00 -0.00 -0.01 -0.02 0.02 -0.03 0.00 -0.09 0.27 27 1 -0.02 0.00 0.01 -0.06 0.02 0.06 0.06 -0.12 -0.22 28 1 -0.01 0.01 -0.04 -0.07 0.01 -0.01 -0.05 0.12 -0.01 29 7 0.04 0.02 -0.00 0.04 0.01 -0.01 0.01 0.03 0.01 30 6 -0.02 -0.00 -0.07 -0.03 -0.01 -0.08 -0.01 0.02 0.01 31 6 0.00 0.03 0.01 0.01 0.03 0.01 -0.01 -0.02 -0.02 32 6 -0.01 0.00 0.05 -0.00 0.01 0.05 -0.01 -0.03 -0.02 33 6 0.08 0.02 0.11 0.09 0.03 0.12 -0.02 -0.01 -0.02 34 1 0.11 -0.13 0.15 0.11 -0.15 0.16 -0.01 0.03 -0.03 35 1 0.15 0.06 -0.02 0.17 0.07 -0.03 -0.04 -0.02 0.00 36 1 0.23 0.05 -0.11 0.28 0.06 -0.12 -0.15 -0.03 0.04 37 1 -0.14 -0.18 -0.08 -0.16 -0.20 -0.10 0.07 0.05 0.07 38 1 -0.02 0.06 -0.09 -0.03 0.08 -0.10 0.03 -0.05 0.08 39 1 0.16 0.01 0.05 0.19 0.02 0.06 -0.08 0.03 -0.02 40 8 -0.08 0.00 -0.05 -0.10 -0.00 -0.06 0.02 -0.00 0.01 41 1 0.06 0.10 -0.05 0.10 0.16 -0.11 0.29 0.19 -0.17 42 1 0.02 -0.04 0.17 0.02 -0.03 0.22 -0.07 0.00 0.44 43 1 0.05 0.02 -0.02 0.02 0.03 0.03 0.17 0.10 -0.00 44 1 -0.06 0.05 0.07 -0.06 0.06 0.10 -0.22 0.19 0.27 45 1 0.06 0.03 -0.03 0.12 0.02 -0.05 0.30 0.07 -0.13 46 1 -0.08 -0.07 0.01 0.08 0.03 -0.03 -0.01 -0.01 0.01 37 38 39 A A A Frequencies -- 815.9446 851.9123 869.4403 Red. masses -- 1.3662 1.9860 2.0733 Frc consts -- 0.5359 0.8492 0.9234 IR Inten -- 2.0739 6.5173 5.8954 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.01 -0.00 0.02 -0.00 0.03 -0.01 0.00 2 6 0.02 0.02 0.03 0.00 0.03 -0.01 0.00 -0.01 0.04 3 6 0.00 -0.02 -0.04 -0.04 -0.05 0.02 -0.03 0.00 -0.05 4 6 -0.01 0.01 0.00 0.09 0.09 0.02 -0.00 0.07 -0.00 5 6 -0.06 0.04 0.05 0.04 0.10 -0.05 -0.03 0.04 0.03 6 6 0.05 -0.05 -0.04 -0.01 -0.09 0.05 0.01 -0.02 0.01 7 6 0.02 -0.02 -0.03 -0.07 -0.04 -0.04 -0.01 -0.01 -0.02 8 1 -0.19 0.04 0.02 -0.13 0.03 -0.31 -0.08 0.01 -0.04 9 1 -0.31 0.06 -0.16 0.18 0.07 0.13 -0.08 0.02 -0.05 10 1 0.13 0.04 0.38 -0.02 0.07 -0.17 0.03 0.02 0.08 11 1 -0.32 0.15 -0.13 0.17 -0.08 0.14 -0.06 -0.02 -0.03 12 1 0.06 -0.17 0.38 -0.02 -0.05 -0.11 0.05 0.00 0.08 13 1 -0.06 0.10 0.08 -0.03 0.06 -0.10 -0.06 0.02 0.01 14 7 -0.04 0.02 0.03 -0.00 0.01 -0.00 0.03 -0.01 -0.05 15 6 -0.03 0.01 -0.01 -0.02 0.01 -0.01 0.06 -0.03 0.04 16 6 0.04 0.01 -0.01 0.02 0.01 -0.01 -0.01 -0.17 0.02 17 6 0.05 -0.01 -0.01 0.01 0.01 0.01 -0.08 -0.01 -0.00 18 6 0.03 -0.00 -0.01 -0.01 -0.04 0.03 0.01 0.17 -0.07 19 1 -0.03 0.07 -0.05 -0.02 -0.03 0.01 0.07 0.10 -0.02 20 1 0.02 -0.10 -0.06 -0.01 -0.06 0.01 0.03 0.24 -0.04 21 1 0.04 -0.08 -0.21 -0.01 0.04 -0.09 -0.03 -0.01 0.39 22 1 -0.13 -0.03 0.08 -0.06 -0.01 0.05 0.26 0.11 -0.21 23 1 -0.00 -0.11 0.03 -0.00 -0.06 0.02 0.12 0.29 -0.13 24 1 -0.02 0.04 -0.12 0.00 0.03 -0.09 0.22 -0.27 0.35 25 8 -0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.02 -0.02 0.01 26 1 0.08 -0.01 0.03 0.18 -0.08 0.30 0.04 -0.06 0.20 27 1 0.01 -0.00 -0.01 0.00 -0.11 -0.22 0.02 -0.08 -0.16 28 1 0.03 -0.04 -0.04 -0.09 -0.10 0.04 -0.04 -0.00 -0.04 29 7 -0.01 -0.00 0.00 -0.07 -0.04 0.01 -0.02 0.00 -0.00 30 6 0.01 -0.01 -0.00 0.03 -0.07 -0.02 0.01 -0.01 0.00 31 6 -0.00 0.00 0.00 0.02 0.00 0.07 -0.00 -0.01 0.01 32 6 0.00 0.01 0.00 0.02 0.07 0.04 0.01 0.02 0.00 33 6 0.01 0.00 0.01 -0.02 0.05 -0.05 0.00 0.01 0.00 34 1 0.01 -0.00 0.01 0.02 -0.02 -0.02 0.01 -0.01 0.01 35 1 0.00 -0.00 -0.00 0.02 0.07 -0.12 -0.00 -0.00 -0.02 36 1 0.03 0.02 -0.02 0.32 -0.01 -0.01 0.04 0.02 -0.02 37 1 -0.01 -0.01 -0.01 -0.17 -0.09 -0.17 -0.02 -0.01 -0.02 38 1 -0.01 0.00 -0.01 -0.08 0.08 -0.19 -0.02 -0.00 -0.02 39 1 0.01 -0.01 -0.00 0.20 -0.17 0.05 0.01 -0.04 0.00 40 8 0.00 -0.00 0.00 -0.01 -0.00 0.01 0.00 -0.00 0.00 41 1 -0.16 -0.09 0.11 -0.07 -0.03 0.02 -0.10 -0.00 0.06 42 1 0.04 -0.02 -0.18 0.06 -0.03 -0.11 0.03 -0.04 -0.03 43 1 -0.01 -0.06 -0.07 -0.11 -0.02 0.05 0.08 -0.05 -0.12 44 1 0.08 -0.07 -0.14 0.10 -0.08 -0.07 0.02 -0.02 -0.09 45 1 -0.19 -0.00 0.07 -0.06 -0.05 0.04 -0.11 0.03 0.03 46 1 -0.01 0.00 0.02 0.04 0.04 0.09 0.02 0.06 0.02 40 41 42 A A A Frequencies -- 874.7634 909.6045 914.1743 Red. masses -- 1.9796 2.1148 1.4379 Frc consts -- 0.8925 1.0309 0.7080 IR Inten -- 1.7266 1.6129 6.0371 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.01 -0.12 0.06 -0.01 0.02 -0.01 -0.00 2 6 0.01 0.01 0.02 0.02 0.05 -0.10 -0.00 -0.01 0.01 3 6 -0.06 -0.05 -0.04 0.06 -0.07 0.13 -0.01 0.01 -0.01 4 6 0.01 0.04 0.04 0.07 -0.04 -0.03 -0.02 0.00 -0.01 5 6 0.05 0.06 -0.04 -0.06 0.05 -0.01 0.01 -0.00 0.01 6 6 -0.00 -0.05 0.03 0.00 -0.01 0.00 0.00 -0.00 0.00 7 6 -0.04 -0.03 -0.02 0.00 -0.02 -0.01 0.00 -0.00 -0.00 8 1 -0.08 0.02 -0.21 -0.11 0.03 -0.08 -0.01 0.00 0.00 9 1 0.14 0.05 0.10 -0.04 0.05 -0.01 -0.03 0.00 -0.02 10 1 -0.02 0.05 -0.13 0.07 0.05 0.11 0.01 0.00 0.02 11 1 0.13 -0.02 0.11 -0.03 -0.01 -0.01 -0.01 0.00 -0.01 12 1 -0.02 -0.04 -0.07 0.07 0.05 0.09 0.01 -0.01 0.03 13 1 0.04 0.05 -0.04 -0.09 0.04 -0.03 0.02 -0.02 0.01 14 7 0.01 0.01 -0.00 -0.03 0.03 -0.00 0.04 0.04 0.02 15 6 -0.01 0.00 -0.00 -0.01 0.00 -0.01 -0.04 -0.03 -0.06 16 6 0.01 0.01 -0.00 0.04 -0.07 0.02 0.06 -0.01 0.10 17 6 -0.01 0.01 0.01 0.00 -0.02 -0.02 -0.04 0.03 -0.03 18 6 -0.01 -0.03 0.02 -0.01 0.06 -0.03 -0.04 -0.01 -0.09 19 1 0.00 -0.03 0.01 0.03 -0.00 0.02 0.24 -0.40 0.14 20 1 -0.01 -0.02 0.02 0.03 0.14 -0.01 0.09 0.46 0.08 21 1 -0.01 0.04 -0.01 0.00 0.04 0.02 -0.08 0.36 0.02 22 1 -0.01 -0.00 0.02 0.07 -0.02 -0.04 0.18 -0.27 0.03 23 1 -0.00 -0.02 0.01 0.05 -0.02 0.01 -0.02 -0.35 0.20 24 1 0.00 0.02 -0.04 0.05 -0.09 0.06 -0.10 0.07 -0.20 25 8 0.00 -0.00 0.00 -0.01 -0.01 0.01 0.00 -0.01 0.02 26 1 0.09 -0.02 0.14 0.17 0.02 -0.12 -0.03 -0.00 -0.00 27 1 -0.07 -0.04 -0.07 -0.05 0.06 0.07 -0.01 -0.00 -0.01 28 1 -0.09 -0.06 -0.03 0.11 -0.15 0.14 -0.01 0.02 -0.02 29 7 0.03 -0.01 -0.00 0.02 -0.05 0.03 -0.00 0.00 -0.00 30 6 -0.04 0.07 0.02 -0.02 -0.01 0.00 0.00 0.00 -0.00 31 6 0.01 0.07 -0.12 0.02 0.08 -0.04 -0.00 -0.01 0.01 32 6 0.01 -0.02 -0.05 -0.01 -0.02 -0.02 -0.00 -0.00 0.00 33 6 0.04 -0.07 0.15 -0.00 -0.02 0.01 0.00 0.00 -0.01 34 1 0.03 -0.08 0.15 0.01 0.01 0.01 -0.00 0.02 -0.01 35 1 0.04 -0.08 0.13 0.03 0.02 0.05 -0.00 -0.00 0.00 36 1 -0.29 0.12 -0.07 -0.08 -0.06 0.05 0.01 -0.01 0.01 37 1 0.20 0.05 0.21 0.05 0.02 0.06 -0.01 0.01 -0.01 38 1 0.13 -0.08 0.29 0.07 0.05 0.08 -0.02 -0.00 -0.02 39 1 -0.27 0.35 -0.09 -0.01 0.16 -0.01 0.02 -0.02 0.01 40 8 -0.01 -0.01 -0.02 -0.02 0.01 -0.02 0.00 0.00 0.01 41 1 -0.18 0.01 0.07 0.27 -0.11 -0.12 -0.03 0.01 0.02 42 1 0.10 -0.08 -0.09 0.04 0.04 -0.07 -0.01 -0.00 0.01 43 1 -0.00 -0.08 -0.09 -0.41 0.12 0.44 0.05 -0.01 -0.05 44 1 0.10 -0.08 -0.15 0.07 -0.05 0.17 -0.01 0.01 -0.02 45 1 -0.19 0.00 0.07 0.25 -0.16 -0.03 -0.03 0.02 0.00 46 1 -0.01 -0.02 -0.02 -0.03 -0.05 -0.01 -0.06 -0.10 -0.05 43 44 45 A A A Frequencies -- 919.0008 944.4954 948.1190 Red. masses -- 1.5048 2.3547 2.3227 Frc consts -- 0.7488 1.2376 1.2302 IR Inten -- 3.2401 4.6125 2.0320 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 0.00 0.00 0.00 -0.02 0.01 -0.01 0.00 2 6 -0.00 -0.00 0.00 -0.01 0.00 0.01 -0.00 -0.00 0.00 3 6 -0.01 -0.00 -0.01 -0.04 0.02 0.04 0.01 0.01 -0.01 4 6 -0.00 -0.00 0.01 0.05 0.06 -0.06 -0.01 -0.02 0.02 5 6 0.01 0.01 -0.00 -0.01 -0.05 0.03 0.03 -0.01 -0.03 6 6 0.00 -0.01 0.01 -0.01 0.02 -0.01 0.01 -0.00 -0.00 7 6 -0.01 -0.01 -0.00 0.03 0.04 0.01 -0.02 -0.01 0.01 8 1 -0.02 0.00 -0.05 0.14 -0.03 0.26 0.01 -0.00 -0.08 9 1 0.02 0.01 0.02 -0.12 -0.09 -0.12 0.10 0.01 0.07 10 1 0.00 0.01 -0.02 -0.04 -0.09 0.04 -0.02 0.02 -0.09 11 1 0.02 0.01 0.02 -0.12 -0.10 -0.12 0.08 0.07 0.07 12 1 0.00 -0.01 -0.00 -0.03 0.00 -0.03 -0.04 -0.05 -0.06 13 1 0.01 0.02 0.00 -0.10 -0.13 -0.04 0.04 0.06 0.01 14 7 -0.00 0.00 -0.00 0.01 -0.02 0.00 -0.02 -0.01 0.02 15 6 0.00 0.00 0.00 0.01 -0.01 -0.00 -0.02 0.02 -0.02 16 6 0.00 -0.00 -0.00 -0.02 0.03 0.00 -0.03 -0.07 0.11 17 6 -0.00 0.00 0.00 -0.01 0.01 0.01 0.18 -0.05 -0.17 18 6 0.00 -0.00 0.00 0.01 -0.01 -0.01 -0.08 0.13 0.05 19 1 -0.01 0.01 -0.00 0.02 -0.03 0.01 -0.20 0.20 0.10 20 1 -0.00 -0.02 -0.00 0.01 0.00 -0.00 -0.28 0.20 0.18 21 1 -0.00 -0.00 0.00 -0.01 -0.00 0.02 0.17 -0.13 -0.39 22 1 -0.01 0.01 0.00 -0.00 -0.02 0.02 -0.06 -0.05 -0.08 23 1 0.00 0.01 -0.01 -0.03 -0.01 0.01 -0.16 -0.12 0.25 24 1 0.01 -0.00 0.00 -0.03 0.04 -0.04 -0.27 -0.10 0.35 25 8 -0.00 -0.00 -0.00 0.00 0.01 -0.01 0.01 -0.00 -0.01 26 1 0.02 0.00 -0.00 -0.03 -0.06 0.13 -0.02 0.02 -0.04 27 1 -0.02 0.01 0.01 0.13 -0.08 -0.21 -0.02 0.02 0.07 28 1 0.00 0.04 -0.03 -0.04 -0.07 0.07 -0.01 0.03 -0.02 29 7 -0.00 0.01 0.05 -0.03 -0.04 0.00 -0.00 0.02 -0.01 30 6 0.04 -0.01 -0.06 0.02 -0.04 -0.01 0.01 0.00 -0.00 31 6 -0.09 0.08 0.01 -0.09 0.08 -0.07 -0.03 -0.01 -0.01 32 6 -0.00 -0.09 -0.00 0.17 0.12 0.04 0.04 0.02 0.01 33 6 0.10 -0.04 -0.01 -0.04 -0.14 0.07 -0.01 -0.02 0.01 34 1 -0.04 0.48 -0.19 -0.13 -0.14 0.03 -0.03 -0.04 -0.00 35 1 -0.09 -0.14 0.46 -0.20 -0.30 0.12 -0.06 -0.07 0.01 36 1 -0.14 -0.28 0.25 0.34 0.08 0.02 0.07 0.03 -0.01 37 1 0.04 0.30 -0.10 0.08 0.04 -0.08 0.01 -0.00 -0.02 38 1 -0.14 0.20 -0.25 -0.23 0.03 -0.18 -0.06 -0.01 -0.05 39 1 0.18 -0.09 0.01 -0.29 -0.04 -0.20 -0.07 -0.05 -0.04 40 8 -0.03 0.01 -0.01 -0.01 0.01 -0.00 0.00 -0.00 0.00 41 1 -0.05 0.04 0.01 0.08 -0.05 0.00 -0.02 0.02 0.00 42 1 0.02 -0.01 0.02 0.01 -0.01 0.04 -0.03 0.02 0.02 43 1 0.02 -0.02 -0.04 -0.05 0.02 0.08 0.06 -0.01 -0.06 44 1 0.01 -0.01 -0.03 0.05 -0.02 0.03 -0.03 0.02 -0.00 45 1 -0.05 0.01 0.01 0.11 -0.04 -0.03 -0.02 0.03 -0.00 46 1 0.02 0.02 0.04 0.01 0.02 -0.00 0.05 0.03 0.08 46 47 48 A A A Frequencies -- 955.0280 976.9425 1006.3804 Red. masses -- 1.8778 1.1545 2.8533 Frc consts -- 1.0091 0.6492 1.7026 IR Inten -- 14.0442 235.6450 9.1847 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.02 -0.01 0.01 -0.00 0.01 0.00 -0.04 2 6 -0.02 -0.00 0.02 0.00 -0.00 0.00 -0.02 0.01 0.04 3 6 -0.08 -0.01 0.04 -0.02 -0.01 0.01 -0.04 0.01 0.03 4 6 0.06 0.10 -0.07 0.01 0.01 -0.01 -0.06 -0.03 -0.13 5 6 0.01 -0.06 0.04 -0.01 -0.01 0.00 0.04 0.03 0.14 6 6 -0.01 0.01 -0.01 -0.01 -0.00 -0.01 0.11 0.04 0.12 7 6 0.03 0.05 0.01 0.01 0.01 0.01 -0.12 -0.04 -0.12 8 1 0.19 -0.04 0.31 0.03 -0.01 0.05 -0.23 0.02 -0.31 9 1 -0.13 -0.12 -0.14 -0.00 -0.01 -0.00 -0.05 0.07 -0.05 10 1 -0.08 -0.12 0.00 -0.01 -0.01 -0.00 -0.05 0.06 -0.12 11 1 -0.13 -0.13 -0.13 -0.02 -0.01 -0.02 0.19 0.16 0.22 12 1 -0.05 -0.03 -0.07 -0.02 -0.02 -0.01 0.17 0.08 0.23 13 1 -0.11 -0.17 -0.07 -0.07 0.07 0.01 0.03 0.13 0.19 14 7 0.02 -0.04 0.01 -0.00 -0.04 0.01 0.01 -0.12 0.02 15 6 0.01 -0.01 -0.01 0.02 -0.02 0.01 0.08 -0.08 0.00 16 6 -0.04 0.02 0.03 -0.02 0.02 0.02 -0.09 0.09 0.02 17 6 0.04 -0.00 -0.04 -0.00 0.02 -0.00 0.00 0.01 0.00 18 6 -0.01 0.02 0.01 0.01 -0.00 -0.04 0.03 0.02 -0.05 19 1 -0.05 0.04 0.03 0.04 -0.06 0.02 0.01 -0.01 0.03 20 1 -0.08 0.04 0.06 0.01 0.07 0.01 -0.03 0.10 0.02 21 1 0.04 -0.06 -0.08 -0.00 0.01 -0.02 0.04 -0.22 0.06 22 1 -0.02 -0.02 -0.01 -0.01 -0.06 0.04 -0.02 -0.08 0.05 23 1 -0.08 -0.03 0.07 -0.09 -0.03 0.08 -0.13 0.00 0.07 24 1 -0.13 0.03 0.07 0.01 0.03 -0.06 -0.11 0.11 -0.03 25 8 0.02 0.02 -0.00 -0.02 -0.01 -0.03 0.02 0.03 -0.02 26 1 -0.01 -0.09 0.22 0.01 -0.01 0.02 -0.05 -0.02 -0.14 27 1 0.13 -0.12 -0.31 0.03 -0.00 -0.01 -0.04 0.01 -0.08 28 1 -0.10 -0.06 0.05 -0.02 -0.04 0.02 0.11 -0.11 0.04 29 7 -0.01 -0.06 0.02 -0.00 0.02 -0.02 0.00 0.02 -0.02 30 6 -0.02 -0.02 0.00 0.01 0.02 0.01 0.01 0.03 -0.00 31 6 0.08 0.03 0.02 -0.00 -0.01 0.01 -0.01 -0.02 0.00 32 6 -0.10 -0.05 -0.04 -0.02 -0.02 -0.01 0.00 -0.00 0.01 33 6 0.04 0.05 -0.00 0.01 0.01 0.01 0.01 0.00 0.01 34 1 0.08 0.12 0.00 0.00 -0.00 0.01 -0.01 0.01 -0.01 35 1 0.15 0.18 0.02 0.01 0.01 -0.00 -0.01 -0.02 0.02 36 1 -0.19 -0.06 0.01 -0.08 0.03 -0.03 -0.00 0.03 -0.03 37 1 -0.03 0.02 0.04 0.01 0.00 0.03 -0.01 0.01 -0.02 38 1 0.16 0.04 0.12 0.07 0.03 0.04 -0.03 -0.03 -0.02 39 1 0.20 0.13 0.11 -0.01 -0.02 -0.00 0.01 -0.03 0.01 40 8 -0.01 0.00 -0.01 0.00 -0.02 -0.02 0.01 -0.00 0.01 41 1 -0.04 -0.00 0.02 0.03 -0.03 0.00 0.10 -0.12 0.04 42 1 0.10 -0.09 -0.00 0.02 -0.01 -0.00 -0.02 0.01 -0.01 43 1 -0.08 -0.03 0.04 -0.04 0.01 0.04 -0.07 0.04 0.11 44 1 0.13 -0.08 -0.08 0.02 -0.01 0.01 0.07 -0.03 0.05 45 1 -0.01 -0.06 0.02 0.03 -0.02 -0.00 0.17 -0.08 -0.06 46 1 -0.08 -0.11 -0.18 0.43 0.58 0.62 -0.04 0.08 -0.34 49 50 51 A A A Frequencies -- 1017.5548 1027.5799 1034.4902 Red. masses -- 2.9165 3.2569 2.0568 Frc consts -- 1.7792 2.0262 1.2969 IR Inten -- 5.3284 5.0063 6.4057 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 0.08 0.10 0.01 0.02 -0.06 -0.01 0.00 0.00 2 6 0.18 -0.09 -0.08 -0.02 -0.02 0.06 0.00 0.00 -0.00 3 6 0.07 -0.07 -0.10 -0.17 -0.02 0.05 0.02 -0.00 -0.01 4 6 -0.10 0.10 0.06 0.09 -0.05 -0.06 -0.05 0.00 -0.02 5 6 -0.01 0.01 -0.00 0.03 -0.00 0.01 0.02 -0.01 0.04 6 6 -0.01 -0.02 -0.01 -0.01 -0.01 -0.00 0.03 0.03 0.09 7 6 0.01 0.03 0.02 0.01 0.01 0.00 -0.02 0.00 -0.08 8 1 0.10 -0.02 0.12 0.02 -0.01 0.05 -0.10 0.01 0.02 9 1 -0.00 -0.06 -0.02 -0.02 -0.02 -0.02 -0.21 -0.00 -0.18 10 1 -0.05 -0.05 -0.04 0.00 -0.02 0.02 -0.01 -0.01 0.08 11 1 -0.06 -0.06 -0.05 -0.03 -0.06 -0.04 0.01 -0.15 0.00 12 1 -0.06 -0.07 -0.06 -0.02 -0.02 -0.03 0.16 0.20 0.12 13 1 -0.03 -0.02 -0.03 0.06 -0.06 -0.01 0.07 -0.23 -0.04 14 7 0.04 -0.05 0.01 -0.02 0.07 -0.03 0.06 0.03 -0.07 15 6 0.03 -0.04 -0.01 -0.05 0.06 0.00 -0.02 0.05 0.02 16 6 -0.05 0.04 0.03 0.05 -0.06 -0.02 -0.03 -0.10 0.06 17 6 -0.00 0.03 -0.02 0.00 -0.01 0.00 -0.00 0.14 -0.06 18 6 0.01 -0.01 -0.00 -0.02 -0.01 0.03 0.02 -0.13 0.05 19 1 0.02 -0.01 -0.02 -0.03 0.02 0.00 -0.00 -0.03 -0.08 20 1 -0.06 0.00 0.05 0.06 -0.07 -0.04 0.05 -0.27 -0.03 21 1 0.00 -0.02 0.01 -0.02 0.11 -0.05 -0.07 0.45 -0.25 22 1 -0.00 0.00 -0.01 -0.00 0.06 -0.03 -0.10 0.31 -0.10 23 1 -0.07 -0.01 0.06 0.10 0.01 -0.06 -0.10 0.05 0.13 24 1 -0.09 0.04 0.03 0.06 -0.07 0.03 -0.03 -0.14 0.26 25 8 0.01 0.02 -0.00 -0.01 -0.02 0.02 -0.00 -0.02 -0.00 26 1 -0.07 -0.03 0.26 0.18 -0.00 -0.14 -0.06 -0.01 -0.01 27 1 -0.20 -0.07 -0.15 0.12 0.03 0.03 -0.05 -0.00 -0.03 28 1 0.02 -0.02 -0.11 -0.12 -0.28 0.12 0.06 0.01 -0.02 29 7 -0.01 0.09 -0.02 -0.03 0.14 -0.12 0.01 -0.01 0.01 30 6 0.03 0.07 -0.02 0.05 0.18 -0.04 -0.00 -0.01 0.00 31 6 -0.05 -0.07 0.00 -0.06 -0.15 0.05 0.00 0.01 -0.00 32 6 0.02 -0.03 0.02 -0.01 -0.02 -0.00 0.00 -0.00 0.00 33 6 0.01 0.02 0.00 0.07 -0.00 0.06 -0.01 0.00 -0.01 34 1 0.03 0.04 0.00 0.00 0.10 0.00 0.00 -0.01 0.00 35 1 -0.06 -0.06 -0.01 -0.09 -0.16 0.11 0.01 0.02 -0.02 36 1 -0.02 0.03 -0.03 -0.14 0.26 -0.24 0.01 -0.03 0.03 37 1 0.01 0.01 -0.01 -0.04 0.11 -0.10 0.01 -0.02 0.02 38 1 -0.10 -0.06 -0.07 -0.09 -0.08 -0.10 0.01 0.01 0.01 39 1 -0.04 -0.10 -0.01 0.06 -0.21 0.06 -0.02 0.01 -0.01 40 8 0.02 -0.01 0.03 0.06 -0.03 0.06 -0.00 0.00 -0.01 41 1 0.24 -0.12 -0.09 0.12 -0.17 0.06 0.01 -0.01 -0.00 42 1 0.36 -0.23 -0.10 0.09 -0.11 0.02 -0.01 0.01 -0.01 43 1 -0.32 0.03 0.21 -0.16 0.03 0.17 -0.01 0.01 0.01 44 1 -0.03 -0.04 0.05 0.15 -0.08 0.02 -0.01 0.00 0.01 45 1 -0.21 -0.03 0.16 0.19 -0.13 -0.05 0.01 -0.00 -0.00 46 1 -0.06 -0.03 -0.22 -0.09 -0.18 0.00 0.04 -0.05 0.21 52 53 54 A A A Frequencies -- 1039.3820 1041.2682 1056.6603 Red. masses -- 2.1346 2.9030 1.8916 Frc consts -- 1.3587 1.8545 1.2443 IR Inten -- 5.1998 11.9145 5.5758 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.01 -0.02 0.01 -0.01 -0.02 0.03 0.07 2 6 -0.03 -0.03 0.01 0.02 -0.01 0.01 0.05 -0.07 -0.05 3 6 -0.06 -0.02 0.03 0.05 -0.00 -0.04 -0.05 0.04 0.02 4 6 0.04 -0.02 -0.02 -0.14 0.03 -0.08 0.06 -0.02 0.02 5 6 0.00 -0.00 0.00 0.17 -0.03 0.12 -0.03 -0.08 -0.06 6 6 0.00 0.00 0.00 0.08 -0.05 0.06 0.04 0.08 0.09 7 6 0.00 0.00 -0.00 -0.06 0.06 -0.05 -0.02 -0.01 -0.09 8 1 -0.00 0.00 0.00 0.19 -0.05 0.17 -0.16 0.02 -0.06 9 1 -0.01 -0.00 -0.01 -0.06 -0.15 -0.14 -0.19 0.04 -0.15 10 1 0.00 -0.00 0.00 -0.22 -0.14 -0.25 0.04 0.03 0.11 11 1 -0.00 -0.01 -0.00 0.02 -0.04 0.04 0.12 -0.01 0.09 12 1 0.00 0.00 0.00 -0.10 -0.28 -0.05 0.23 0.33 0.17 13 1 -0.01 -0.00 -0.01 0.18 -0.06 0.11 -0.08 -0.25 -0.17 14 7 -0.01 0.00 -0.00 -0.06 0.11 -0.01 0.02 0.02 -0.02 15 6 -0.00 0.01 0.00 -0.07 0.08 0.00 -0.02 0.01 -0.01 16 6 0.01 -0.00 -0.00 0.11 -0.03 -0.07 0.03 0.03 -0.03 17 6 0.00 -0.01 0.00 0.02 -0.11 0.05 0.01 -0.08 0.02 18 6 -0.00 0.00 -0.00 -0.05 0.06 0.03 -0.05 0.04 0.03 19 1 -0.01 0.00 0.01 -0.05 0.04 0.06 -0.04 0.03 0.05 20 1 0.01 0.00 -0.01 0.03 0.07 -0.02 -0.08 0.08 0.07 21 1 0.00 -0.00 0.00 0.01 -0.07 0.03 0.02 -0.13 0.07 22 1 0.00 -0.00 0.00 0.04 -0.12 0.04 0.04 -0.12 0.04 23 1 0.01 0.00 -0.01 0.19 -0.02 -0.15 0.08 -0.03 -0.08 24 1 0.01 -0.00 -0.01 0.14 -0.02 -0.13 0.02 0.05 -0.11 25 8 -0.00 -0.00 0.00 -0.03 -0.03 0.01 -0.01 -0.01 0.01 26 1 0.06 -0.01 -0.04 -0.19 -0.04 0.02 -0.12 0.01 -0.04 27 1 0.04 0.01 0.01 -0.15 -0.04 -0.17 0.17 0.00 0.06 28 1 -0.06 0.09 0.00 0.18 -0.03 -0.06 -0.20 0.25 -0.01 29 7 0.05 0.04 0.00 0.01 -0.02 0.02 0.02 0.00 0.01 30 6 -0.02 0.02 0.03 -0.01 -0.03 0.01 -0.00 -0.01 -0.00 31 6 -0.08 0.01 -0.12 0.00 0.02 -0.00 0.01 -0.00 0.02 32 6 0.05 -0.12 0.15 0.00 -0.00 -0.00 -0.00 0.02 -0.02 33 6 0.01 0.13 -0.08 -0.01 0.01 -0.01 -0.02 -0.02 -0.00 34 1 0.12 0.03 -0.00 0.01 -0.02 0.01 -0.03 -0.03 -0.01 35 1 0.10 0.20 -0.20 0.02 0.03 -0.03 -0.03 -0.03 0.00 36 1 0.22 -0.37 0.34 0.01 -0.05 0.04 -0.02 0.04 -0.04 37 1 0.05 -0.32 0.23 0.02 -0.02 0.03 -0.00 0.04 -0.03 38 1 -0.23 -0.17 -0.03 0.03 0.03 0.02 0.04 0.03 0.01 39 1 -0.32 0.09 -0.17 -0.03 0.02 -0.02 0.03 -0.03 0.02 40 8 0.02 0.01 0.00 -0.01 0.00 -0.02 -0.01 0.00 -0.01 41 1 -0.07 0.08 -0.01 0.08 -0.07 0.01 -0.00 0.11 -0.08 42 1 0.13 -0.13 0.06 0.02 -0.01 -0.04 0.24 -0.18 0.07 43 1 -0.08 -0.04 0.01 -0.08 0.03 0.08 -0.04 -0.07 -0.06 44 1 0.13 -0.08 -0.09 0.02 -0.01 0.04 0.01 -0.03 -0.10 45 1 -0.06 -0.05 0.04 0.05 -0.04 -0.01 -0.25 0.04 0.13 46 1 0.01 -0.00 0.02 0.05 -0.04 0.37 0.02 -0.01 0.16 55 56 57 A A A Frequencies -- 1072.6810 1099.9782 1104.6412 Red. masses -- 1.7956 2.0953 2.0735 Frc consts -- 1.2173 1.4937 1.4907 IR Inten -- 2.2529 2.4659 16.1899 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 0.04 -0.05 -0.07 0.08 0.04 0.02 -0.01 2 6 0.03 -0.09 -0.01 0.11 0.04 -0.06 -0.08 0.00 -0.02 3 6 -0.06 0.08 0.03 -0.06 0.03 0.02 0.05 -0.06 0.06 4 6 0.02 -0.02 -0.08 0.05 -0.02 -0.00 0.03 -0.04 0.05 5 6 0.02 -0.01 0.06 -0.03 -0.04 -0.04 -0.04 0.01 -0.07 6 6 0.01 -0.01 -0.07 0.08 -0.01 0.03 0.10 -0.06 0.07 7 6 -0.02 -0.02 0.05 -0.04 0.05 -0.03 -0.05 0.09 -0.05 8 1 0.02 -0.00 -0.12 0.13 -0.02 0.08 0.23 -0.04 0.23 9 1 0.20 0.03 0.18 -0.01 -0.09 -0.06 -0.08 -0.17 -0.17 10 1 -0.00 0.04 -0.11 -0.15 -0.08 -0.19 -0.24 -0.16 -0.24 11 1 0.02 0.21 0.04 0.07 0.14 0.10 0.02 0.03 0.08 12 1 -0.12 -0.20 -0.02 -0.02 -0.16 0.05 -0.02 -0.20 0.04 13 1 0.07 0.24 0.19 -0.16 0.04 -0.06 -0.26 0.01 -0.15 14 7 -0.06 0.01 0.03 -0.07 0.01 0.06 -0.07 -0.01 0.06 15 6 -0.00 0.02 0.01 -0.01 0.01 -0.00 -0.00 -0.02 -0.02 16 6 -0.00 -0.05 0.01 0.01 -0.03 0.01 0.01 -0.01 0.03 17 6 -0.00 0.05 -0.01 -0.01 0.03 -0.00 -0.02 0.03 -0.02 18 6 0.04 -0.03 -0.04 0.04 -0.00 -0.04 0.06 0.00 -0.03 19 1 0.03 -0.03 -0.02 0.04 -0.01 -0.04 0.07 0.03 -0.09 20 1 0.14 -0.07 -0.11 0.09 -0.04 -0.08 0.03 -0.07 -0.05 21 1 -0.02 0.14 -0.09 -0.01 0.06 -0.02 -0.01 0.03 0.04 22 1 -0.04 0.11 -0.02 -0.00 0.06 -0.02 0.03 0.07 -0.06 23 1 -0.03 0.04 0.03 0.01 0.01 0.01 0.03 -0.03 0.00 24 1 0.03 -0.08 0.09 0.01 -0.04 0.05 -0.06 -0.01 0.05 25 8 0.01 0.00 -0.01 0.01 0.01 -0.01 0.02 0.02 -0.01 26 1 -0.15 0.01 -0.14 0.01 0.01 -0.05 0.20 -0.00 0.00 27 1 0.25 0.01 0.01 0.09 0.01 0.03 -0.25 0.04 0.08 28 1 -0.09 0.32 -0.04 -0.19 -0.10 0.07 0.00 0.13 0.02 29 7 0.04 -0.01 0.03 -0.07 -0.04 -0.04 0.06 0.05 0.02 30 6 -0.01 -0.04 0.00 -0.03 0.02 0.05 0.03 0.01 -0.04 31 6 0.03 0.01 0.02 0.03 -0.01 -0.06 -0.03 -0.01 0.05 32 6 -0.01 0.03 -0.03 -0.03 0.01 0.05 0.02 -0.01 -0.03 33 6 -0.04 -0.03 -0.02 0.08 -0.00 0.00 -0.06 -0.01 -0.00 34 1 -0.06 -0.05 -0.02 -0.06 0.10 -0.10 0.04 -0.08 0.07 35 1 -0.04 -0.03 -0.01 0.10 0.07 0.20 -0.10 -0.08 -0.14 36 1 0.00 0.02 -0.01 0.14 -0.02 0.02 -0.11 0.06 -0.05 37 1 -0.01 0.04 -0.04 -0.12 -0.05 -0.06 0.08 0.04 0.03 38 1 0.05 0.04 0.02 -0.13 -0.19 0.00 0.07 0.12 -0.02 39 1 0.05 0.00 0.02 0.03 0.19 0.03 -0.01 -0.16 -0.01 40 8 -0.02 0.01 -0.02 0.02 -0.01 0.01 -0.01 0.00 0.00 41 1 0.07 0.06 -0.06 0.10 -0.15 -0.01 -0.19 0.23 -0.06 42 1 0.29 -0.25 0.12 -0.09 0.16 -0.19 -0.00 -0.03 0.13 43 1 -0.14 -0.06 0.03 0.26 0.02 -0.16 -0.02 -0.05 -0.04 44 1 0.13 -0.09 -0.11 -0.35 0.18 0.13 0.11 -0.05 -0.12 45 1 -0.18 -0.04 0.12 -0.09 0.18 -0.00 -0.07 -0.01 0.03 46 1 -0.00 -0.01 -0.04 0.01 0.01 -0.04 -0.01 0.01 -0.10 58 59 60 A A A Frequencies -- 1108.0837 1110.2439 1126.6817 Red. masses -- 1.7423 1.7995 2.4282 Frc consts -- 1.2604 1.3069 1.8161 IR Inten -- 4.7358 2.6049 16.3811 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 -0.02 -0.03 0.03 -0.00 -0.04 0.09 2 6 -0.03 -0.01 -0.02 0.05 0.02 -0.02 0.05 0.02 -0.11 3 6 0.02 -0.02 0.03 -0.04 0.01 0.00 -0.07 0.02 0.11 4 6 -0.01 -0.02 0.00 0.01 0.00 -0.01 0.00 -0.06 -0.11 5 6 0.02 0.04 -0.01 0.01 -0.02 -0.01 0.06 0.16 0.09 6 6 -0.02 -0.03 0.02 0.00 0.01 -0.00 -0.07 -0.08 0.01 7 6 0.01 0.02 -0.01 -0.00 -0.00 0.00 0.03 0.01 0.01 8 1 0.03 -0.01 0.09 -0.01 0.00 -0.02 0.00 -0.00 0.09 9 1 -0.07 -0.03 -0.07 0.01 0.01 0.01 -0.06 -0.03 -0.05 10 1 -0.01 -0.04 0.04 0.01 0.01 0.00 0.02 -0.04 0.09 11 1 -0.05 -0.14 -0.04 0.02 0.03 0.01 -0.16 -0.33 -0.15 12 1 -0.00 0.01 -0.03 0.00 0.00 0.01 -0.05 -0.02 -0.11 13 1 -0.04 -0.03 -0.06 -0.01 -0.01 -0.01 0.08 0.07 0.06 14 7 0.01 0.01 0.01 -0.01 0.01 0.02 0.05 -0.03 -0.07 15 6 0.06 0.03 0.07 0.03 0.03 0.04 0.00 -0.03 -0.02 16 6 -0.07 -0.04 -0.09 -0.04 -0.04 -0.05 0.01 0.04 0.03 17 6 0.08 0.03 0.07 0.05 0.02 0.04 -0.02 -0.02 -0.02 18 6 -0.07 -0.02 -0.06 -0.04 -0.01 -0.05 -0.01 0.00 0.05 19 1 -0.03 -0.21 0.20 -0.02 -0.14 0.13 -0.03 0.08 -0.03 20 1 0.12 0.27 -0.02 0.11 0.15 -0.04 -0.10 -0.05 0.07 21 1 0.05 -0.06 -0.24 0.03 -0.00 -0.17 -0.00 -0.05 0.10 22 1 -0.18 -0.11 0.24 -0.12 -0.04 0.14 0.05 -0.01 -0.06 23 1 -0.29 0.22 0.12 -0.17 0.14 0.07 0.07 -0.08 -0.03 24 1 0.32 -0.10 -0.04 0.20 -0.08 -0.00 -0.11 0.07 -0.02 25 8 -0.00 -0.00 -0.01 0.00 0.00 -0.01 -0.01 -0.01 0.01 26 1 0.10 -0.00 -0.02 -0.05 0.00 -0.02 0.27 -0.00 -0.19 27 1 -0.20 0.03 0.01 0.07 -0.01 -0.01 -0.31 0.08 -0.01 28 1 0.02 0.11 -0.00 -0.10 -0.09 0.04 -0.11 0.19 0.07 29 7 0.03 0.03 0.02 -0.03 -0.03 -0.03 0.04 0.01 -0.00 30 6 -0.03 0.03 0.03 0.06 -0.04 -0.07 0.01 0.00 -0.01 31 6 0.04 -0.03 -0.03 -0.08 0.05 0.06 -0.01 -0.00 0.02 32 6 -0.03 0.04 0.02 0.06 -0.06 -0.05 0.01 -0.00 -0.01 33 6 0.01 -0.04 -0.04 -0.03 0.07 0.06 -0.02 -0.01 -0.00 34 1 -0.10 0.05 -0.11 0.18 -0.11 0.20 -0.02 -0.06 0.01 35 1 -0.06 -0.08 0.13 0.08 0.11 -0.25 -0.01 0.00 -0.03 36 1 0.11 0.04 -0.04 -0.21 -0.04 0.04 -0.04 0.02 -0.02 37 1 -0.13 0.01 -0.12 0.25 -0.00 0.20 0.03 0.01 0.02 38 1 -0.10 -0.16 -0.01 0.17 0.30 -0.01 0.04 0.06 -0.00 39 1 0.09 0.14 0.07 -0.15 -0.28 -0.11 -0.02 -0.07 -0.01 40 8 0.00 -0.00 -0.01 -0.00 0.01 0.02 -0.01 -0.00 -0.00 41 1 -0.08 0.12 -0.04 0.06 -0.08 0.01 0.00 0.07 -0.10 42 1 0.01 -0.02 0.07 -0.04 0.07 -0.11 0.01 0.06 -0.04 43 1 -0.01 -0.03 -0.03 0.11 0.01 -0.07 0.23 -0.06 -0.22 44 1 0.04 -0.02 -0.06 -0.15 0.08 0.06 -0.23 0.11 -0.02 45 1 -0.06 0.00 0.03 -0.03 0.08 -0.01 -0.25 0.19 0.08 46 1 -0.03 -0.01 -0.09 -0.06 -0.07 -0.11 0.01 0.05 -0.02 61 62 63 A A A Frequencies -- 1169.9260 1195.2010 1202.0329 Red. masses -- 2.5111 2.0469 1.3830 Frc consts -- 2.0251 1.7228 1.1774 IR Inten -- 12.3914 34.1683 0.3227 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.05 -0.01 0.02 -0.02 0.01 0.01 0.01 2 6 0.05 -0.03 0.12 0.01 -0.03 0.05 -0.02 -0.01 -0.03 3 6 -0.09 0.13 -0.10 -0.01 0.07 -0.06 0.03 -0.02 0.03 4 6 0.00 -0.08 0.05 -0.00 -0.04 0.03 0.00 0.01 -0.01 5 6 -0.11 0.11 -0.06 0.13 0.04 -0.06 -0.04 -0.01 0.02 6 6 0.05 -0.09 0.03 -0.09 -0.02 0.08 0.03 0.00 -0.02 7 6 -0.02 0.07 -0.01 0.06 -0.00 -0.04 -0.02 0.00 0.01 8 1 0.18 -0.02 0.17 -0.10 0.02 0.10 0.03 -0.01 -0.03 9 1 -0.02 -0.14 -0.09 -0.20 0.02 -0.16 0.06 -0.01 0.05 10 1 -0.18 -0.12 -0.17 0.09 -0.04 0.24 -0.03 0.01 -0.07 11 1 -0.04 -0.01 0.02 0.04 -0.31 -0.00 -0.02 0.09 -0.01 12 1 0.01 -0.14 0.05 -0.03 0.14 -0.17 0.01 -0.04 0.05 13 1 0.04 0.07 -0.02 -0.02 0.09 -0.10 0.00 -0.03 0.03 14 7 0.10 -0.00 -0.07 -0.10 -0.00 0.10 0.03 0.00 -0.03 15 6 0.02 -0.00 0.01 -0.01 -0.04 -0.02 0.01 0.01 0.01 16 6 -0.02 0.02 -0.01 0.01 -0.00 0.02 -0.00 0.00 -0.01 17 6 0.01 -0.01 0.00 0.00 0.02 -0.00 -0.00 -0.01 -0.00 18 6 -0.04 -0.01 0.04 0.02 0.00 -0.06 -0.00 0.00 0.02 19 1 0.06 -0.02 -0.06 -0.13 -0.01 0.14 0.05 0.01 -0.05 20 1 -0.16 0.05 0.13 0.22 0.01 -0.16 -0.07 -0.01 0.05 21 1 0.00 -0.01 -0.00 0.03 -0.14 0.03 -0.01 0.06 -0.01 22 1 -0.00 -0.09 0.05 -0.03 0.16 -0.05 0.01 -0.06 0.02 23 1 -0.09 0.02 0.05 0.15 -0.03 -0.11 -0.06 0.01 0.04 24 1 0.07 0.02 -0.07 -0.16 -0.01 0.13 0.05 0.00 -0.04 25 8 -0.01 -0.02 0.01 0.02 0.01 -0.01 -0.01 -0.00 0.01 26 1 0.30 0.04 -0.12 -0.02 0.04 -0.09 -0.03 -0.01 0.02 27 1 0.17 0.06 0.24 -0.12 0.02 0.07 0.01 -0.01 -0.03 28 1 0.05 0.20 -0.14 -0.02 0.12 -0.07 0.02 -0.03 0.03 29 7 0.01 -0.03 0.01 -0.05 -0.02 -0.00 -0.06 0.02 0.01 30 6 -0.00 -0.06 0.01 0.02 -0.02 -0.02 0.04 0.00 -0.05 31 6 0.01 0.02 0.01 0.00 0.01 0.00 -0.01 0.00 0.01 32 6 -0.01 0.01 -0.02 -0.02 0.01 0.01 -0.04 0.02 0.05 33 6 -0.00 -0.00 -0.00 0.04 -0.01 -0.01 0.08 -0.03 -0.05 34 1 -0.05 -0.05 -0.02 -0.17 -0.06 -0.11 -0.33 -0.10 -0.25 35 1 0.07 0.08 0.02 0.15 0.14 0.15 0.19 0.16 0.31 36 1 0.03 -0.09 0.08 0.04 0.01 -0.01 0.06 0.16 -0.14 37 1 0.01 -0.02 0.02 -0.01 -0.12 0.08 -0.04 -0.28 0.16 38 1 0.06 0.04 0.04 0.16 0.09 0.10 0.35 0.18 0.21 39 1 -0.05 -0.02 -0.03 -0.17 -0.09 -0.10 -0.34 -0.19 -0.18 40 8 -0.01 0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.01 41 1 0.21 -0.30 0.15 0.07 -0.08 0.05 -0.04 0.09 -0.05 42 1 0.07 -0.07 -0.07 0.02 -0.04 0.01 -0.02 -0.00 0.05 43 1 -0.10 0.08 0.15 -0.08 0.02 0.07 -0.02 -0.03 -0.02 44 1 0.07 -0.04 0.11 0.07 -0.04 0.02 0.03 -0.01 -0.05 45 1 0.19 -0.10 -0.06 0.06 -0.07 -0.01 -0.06 -0.00 0.03 46 1 -0.02 -0.01 -0.03 0.03 0.14 -0.15 -0.03 -0.05 -0.02 64 65 66 A A A Frequencies -- 1209.0909 1225.4513 1239.3626 Red. masses -- 1.4393 2.7651 1.3493 Frc consts -- 1.2397 2.4465 1.2211 IR Inten -- 5.6201 36.6608 24.5321 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.00 -0.05 -0.07 -0.03 -0.00 -0.01 -0.00 2 6 -0.00 -0.01 0.01 0.07 0.09 0.05 0.00 0.01 -0.00 3 6 0.01 0.02 -0.01 -0.14 -0.10 -0.03 -0.01 -0.02 0.00 4 6 0.00 -0.01 0.00 -0.00 0.03 0.01 -0.00 0.01 0.00 5 6 0.06 0.00 -0.01 0.04 -0.08 0.00 -0.00 -0.01 -0.02 6 6 -0.03 0.00 0.02 -0.01 0.06 -0.02 -0.01 -0.01 0.02 7 6 0.02 -0.01 -0.01 0.00 -0.03 0.00 0.01 0.01 -0.01 8 1 -0.05 0.01 0.02 -0.07 0.00 -0.08 -0.00 0.00 0.03 9 1 -0.07 0.02 -0.05 0.02 0.07 0.05 -0.03 -0.01 -0.03 10 1 0.04 -0.00 0.09 0.08 0.06 0.06 -0.00 -0.02 0.03 11 1 0.02 -0.09 0.00 0.04 0.07 0.01 0.03 -0.02 0.03 12 1 -0.02 0.04 -0.07 -0.03 0.03 -0.04 0.00 0.02 -0.01 13 1 -0.01 0.03 -0.03 -0.08 -0.15 -0.08 0.05 0.09 0.04 14 7 -0.09 -0.01 -0.00 -0.04 -0.01 0.03 0.00 0.01 -0.00 15 6 0.02 0.03 0.06 -0.01 0.02 0.01 0.04 -0.03 -0.01 16 6 -0.00 -0.02 -0.01 0.00 -0.02 0.01 0.01 0.04 -0.08 17 6 -0.04 -0.02 -0.05 -0.01 0.01 -0.01 -0.01 -0.07 0.02 18 6 0.08 0.04 0.05 0.03 0.00 -0.01 -0.00 0.06 0.04 19 1 0.22 0.12 -0.29 0.01 0.01 -0.01 0.01 0.10 -0.03 20 1 -0.27 -0.13 0.15 -0.05 -0.00 0.03 0.27 -0.16 -0.22 21 1 -0.05 0.14 0.06 0.00 -0.03 0.03 -0.12 0.56 -0.18 22 1 0.15 -0.27 -0.02 0.02 -0.00 -0.02 0.08 -0.28 0.08 23 1 -0.37 -0.05 0.37 -0.03 -0.01 0.04 -0.16 0.04 0.09 24 1 0.38 -0.00 -0.32 0.10 -0.01 -0.08 -0.27 -0.01 0.28 25 8 0.02 0.01 -0.02 0.01 0.02 -0.02 -0.02 -0.04 0.04 26 1 -0.05 0.01 -0.04 0.35 -0.03 0.12 -0.06 0.00 0.01 27 1 -0.04 0.01 0.01 -0.15 -0.02 -0.09 0.10 -0.02 -0.01 28 1 -0.02 0.01 -0.00 0.05 0.16 -0.12 0.01 -0.03 -0.00 29 7 -0.02 -0.02 -0.01 0.16 0.12 0.11 0.02 0.02 0.02 30 6 -0.01 0.00 -0.00 0.02 -0.02 -0.01 0.01 0.00 -0.00 31 6 -0.00 0.00 -0.00 0.02 -0.03 0.03 0.01 -0.01 0.00 32 6 0.01 -0.00 -0.00 -0.03 0.05 -0.02 -0.00 0.01 -0.01 33 6 0.00 0.01 0.01 -0.05 -0.06 -0.06 -0.01 -0.01 -0.00 34 1 0.02 0.01 0.02 -0.12 -0.07 -0.08 0.00 -0.00 0.00 35 1 0.02 0.01 -0.01 -0.00 0.02 0.06 0.01 0.01 -0.00 36 1 -0.01 -0.01 0.00 0.07 -0.14 0.13 0.02 -0.05 0.05 37 1 0.01 0.02 -0.00 -0.06 -0.04 -0.03 -0.02 0.02 -0.03 38 1 -0.03 -0.01 -0.02 0.17 0.04 0.11 0.00 -0.02 0.01 39 1 0.02 0.01 0.01 -0.18 -0.14 -0.09 -0.03 -0.02 -0.02 40 8 0.00 -0.00 0.01 -0.05 0.01 -0.04 -0.01 -0.00 -0.01 41 1 0.02 0.00 -0.00 -0.08 -0.19 0.17 -0.03 0.00 0.01 42 1 -0.00 -0.01 0.02 0.13 0.01 -0.25 0.02 -0.00 -0.03 43 1 -0.02 -0.00 0.01 0.13 0.10 0.04 0.02 0.01 -0.00 44 1 0.03 -0.01 -0.01 -0.21 0.10 0.23 -0.03 0.01 0.02 45 1 -0.01 -0.02 0.01 0.20 0.05 -0.14 0.02 0.01 -0.01 46 1 -0.02 -0.04 -0.06 -0.02 -0.13 0.06 0.03 0.27 -0.24 67 68 69 A A A Frequencies -- 1245.3394 1255.9927 1262.8079 Red. masses -- 1.3671 1.3050 1.1995 Frc consts -- 1.2492 1.2129 1.1270 IR Inten -- 5.7562 6.0854 8.3640 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 -0.00 -0.02 0.01 0.00 0.01 0.01 2 6 0.02 0.02 0.01 -0.01 0.02 -0.03 -0.00 -0.01 -0.00 3 6 -0.02 -0.01 -0.01 -0.01 -0.06 0.02 0.00 0.03 -0.01 4 6 -0.01 0.00 0.00 -0.01 0.01 -0.01 -0.00 -0.01 0.00 5 6 0.00 -0.00 -0.01 -0.03 0.03 -0.04 0.01 -0.00 0.01 6 6 -0.01 -0.00 0.01 -0.03 -0.05 0.04 0.00 0.01 -0.01 7 6 0.01 0.00 -0.01 0.02 0.03 -0.03 -0.00 -0.01 0.00 8 1 -0.01 0.00 0.01 0.02 0.01 0.12 -0.01 0.00 -0.02 9 1 -0.02 0.00 -0.02 -0.10 -0.04 -0.11 0.01 0.01 0.02 10 1 0.01 -0.00 0.02 -0.03 -0.07 0.06 0.01 0.01 -0.01 11 1 0.02 -0.01 0.02 0.10 -0.05 0.10 -0.02 0.00 -0.02 12 1 -0.01 0.01 -0.02 -0.01 0.01 -0.04 -0.01 -0.01 0.00 13 1 0.03 0.02 0.01 0.30 0.24 0.18 -0.07 -0.04 -0.04 14 7 -0.01 0.00 0.00 0.00 0.02 -0.01 -0.00 -0.01 0.00 15 6 0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 16 6 0.00 0.00 -0.00 -0.00 -0.01 0.03 -0.00 0.00 -0.01 17 6 -0.00 -0.00 -0.00 -0.00 0.02 -0.02 0.00 -0.00 0.01 18 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.01 0.01 -0.00 19 1 -0.00 0.01 0.00 -0.03 -0.02 0.02 0.05 -0.01 -0.04 20 1 0.02 -0.01 -0.02 -0.03 0.02 0.03 -0.04 0.01 0.02 21 1 -0.01 0.03 -0.01 0.04 -0.21 0.09 -0.01 0.05 -0.03 22 1 0.01 -0.02 0.00 -0.01 0.10 -0.06 -0.00 -0.03 0.03 23 1 -0.02 0.00 0.01 -0.01 -0.04 0.04 0.02 0.02 -0.04 24 1 -0.01 -0.00 0.01 0.13 0.01 -0.13 -0.05 -0.01 0.06 25 8 -0.00 -0.00 0.00 0.00 -0.02 0.01 0.00 0.01 -0.00 26 1 0.03 0.00 0.01 -0.36 0.02 -0.03 0.08 -0.00 -0.01 27 1 0.06 -0.01 -0.00 0.53 -0.04 0.03 -0.11 0.01 0.00 28 1 0.02 0.09 -0.04 0.08 -0.23 0.05 -0.03 -0.00 0.01 29 7 0.02 -0.01 0.02 0.04 0.04 0.02 0.00 -0.02 -0.04 30 6 -0.01 -0.07 0.02 0.02 -0.01 -0.00 0.01 -0.03 -0.02 31 6 -0.09 0.03 -0.04 0.02 -0.01 -0.00 0.04 0.00 -0.02 32 6 0.02 -0.04 0.06 -0.03 0.01 0.01 -0.07 0.03 0.06 33 6 0.03 0.03 -0.07 -0.01 -0.01 -0.01 0.02 0.01 0.02 34 1 -0.00 0.05 -0.09 0.06 0.08 0.01 0.38 0.39 0.12 35 1 -0.30 -0.31 -0.07 -0.10 -0.11 -0.03 -0.33 -0.38 -0.14 36 1 -0.12 0.45 -0.39 0.04 -0.05 0.04 0.12 -0.05 0.05 37 1 0.06 -0.26 0.21 -0.07 0.01 -0.05 -0.20 0.02 -0.12 38 1 0.12 0.16 0.06 0.09 0.01 0.07 0.30 0.07 0.21 39 1 0.35 0.19 0.17 -0.10 -0.05 -0.06 -0.30 -0.09 -0.17 40 8 0.02 0.02 0.01 -0.01 0.00 -0.01 -0.00 0.00 0.01 41 1 -0.03 -0.04 0.04 -0.07 0.06 -0.02 0.06 -0.03 -0.01 42 1 0.04 -0.00 -0.04 0.06 -0.02 -0.03 -0.03 0.02 0.04 43 1 0.03 0.03 0.01 0.05 -0.00 -0.03 -0.00 -0.01 -0.01 44 1 -0.04 0.02 0.05 -0.06 0.03 0.01 0.03 -0.02 -0.03 45 1 0.06 0.02 -0.04 -0.00 0.04 -0.02 -0.01 0.00 0.01 46 1 -0.00 0.02 -0.02 0.02 0.11 -0.16 -0.02 -0.05 0.04 70 71 72 A A A Frequencies -- 1264.6395 1290.0204 1307.3675 Red. masses -- 1.1828 1.2545 1.3796 Frc consts -- 1.1145 1.2300 1.3893 IR Inten -- 2.2330 1.0381 74.0487 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.04 0.03 0.05 0.00 0.00 0.01 2 6 0.00 -0.00 0.00 -0.05 -0.02 -0.05 -0.00 -0.00 -0.00 3 6 0.00 0.01 -0.00 -0.04 0.03 0.00 -0.01 0.01 -0.00 4 6 -0.00 -0.00 0.00 -0.06 0.02 0.01 -0.00 0.00 0.00 5 6 -0.01 -0.01 0.01 -0.01 -0.05 -0.03 0.03 -0.03 -0.01 6 6 0.02 0.00 -0.01 -0.02 0.01 0.01 0.04 0.03 -0.02 7 6 -0.02 0.00 0.01 0.02 -0.00 -0.02 -0.04 -0.01 0.03 8 1 0.03 -0.01 -0.03 -0.03 0.00 0.04 0.03 -0.01 -0.09 9 1 0.06 -0.01 0.04 -0.05 0.02 -0.04 0.09 0.00 0.10 10 1 -0.02 0.01 -0.05 0.04 -0.00 0.08 -0.03 0.05 -0.13 11 1 -0.05 0.02 -0.04 0.14 0.10 0.12 -0.21 -0.14 -0.22 12 1 0.04 0.01 0.05 -0.06 -0.01 -0.08 0.12 0.08 0.17 13 1 -0.05 -0.07 -0.04 0.18 -0.02 0.07 0.03 -0.18 -0.07 14 7 0.04 0.02 0.01 -0.01 0.01 0.02 -0.05 0.08 -0.02 15 6 0.02 0.00 0.02 0.00 -0.00 0.00 0.03 -0.00 -0.02 16 6 0.01 0.02 0.03 0.00 -0.00 -0.00 0.03 -0.01 -0.00 17 6 -0.04 -0.03 -0.07 -0.00 0.00 -0.00 0.01 0.03 -0.01 18 6 -0.03 0.00 0.01 0.00 0.00 -0.00 -0.04 -0.02 0.02 19 1 -0.43 0.15 0.32 -0.01 0.00 0.01 0.26 -0.15 -0.18 20 1 0.43 -0.14 -0.30 0.01 -0.00 -0.01 -0.05 -0.00 0.04 21 1 -0.01 -0.09 0.14 -0.00 0.00 -0.00 0.07 -0.30 0.10 22 1 0.08 0.10 -0.20 0.00 -0.01 0.00 -0.05 0.16 -0.04 23 1 -0.23 -0.11 0.28 -0.01 -0.00 0.01 -0.08 -0.05 0.11 24 1 0.20 0.05 -0.25 0.00 -0.00 0.01 -0.02 -0.01 0.04 25 8 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.02 -0.06 0.05 26 1 0.07 -0.00 0.01 0.52 -0.03 0.12 0.10 -0.01 0.02 27 1 -0.07 0.01 0.00 0.11 -0.01 0.00 -0.05 -0.01 -0.02 28 1 -0.01 0.03 -0.01 0.36 -0.22 0.00 0.07 0.03 -0.02 29 7 -0.00 -0.01 -0.01 0.01 0.01 0.01 0.00 -0.01 0.00 30 6 0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.01 -0.00 0.00 31 6 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 32 6 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 -0.00 0.00 33 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 34 1 0.04 0.04 0.01 -0.05 -0.05 -0.02 0.01 0.01 0.01 35 1 -0.03 -0.03 -0.01 0.00 0.00 0.01 -0.01 -0.01 -0.01 36 1 0.01 -0.00 0.00 0.00 -0.02 0.02 -0.00 0.00 -0.00 37 1 -0.02 0.00 -0.01 0.02 -0.02 0.02 -0.00 0.00 -0.01 38 1 0.03 0.01 0.02 0.01 0.01 0.00 -0.00 -0.00 0.00 39 1 -0.03 -0.01 -0.02 0.04 0.02 0.02 0.01 0.00 0.00 40 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 41 1 0.02 -0.01 0.00 0.43 -0.17 -0.13 0.06 -0.04 -0.01 42 1 -0.01 0.01 0.01 -0.17 0.08 0.10 -0.02 0.01 0.01 43 1 -0.01 -0.00 0.00 0.00 -0.10 -0.11 0.00 -0.01 -0.01 44 1 0.01 -0.01 -0.01 0.07 -0.03 -0.18 0.01 -0.00 -0.02 45 1 -0.00 -0.00 0.00 -0.18 0.03 0.11 -0.01 0.00 0.01 46 1 -0.00 0.01 -0.01 -0.00 -0.00 0.01 0.11 0.48 -0.41 73 74 75 A A A Frequencies -- 1316.3127 1323.1038 1329.9823 Red. masses -- 1.3563 1.3073 1.3170 Frc consts -- 1.3846 1.3484 1.3725 IR Inten -- 21.1332 2.4297 50.1984 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 -0.01 0.01 -0.01 0.00 -0.00 0.00 2 6 0.02 0.00 0.01 0.02 -0.01 0.01 -0.01 0.00 -0.00 3 6 0.02 0.01 0.03 0.02 -0.00 0.00 -0.01 0.00 -0.00 4 6 -0.02 0.01 -0.02 0.02 0.00 -0.02 -0.00 -0.01 0.00 5 6 -0.03 -0.04 0.01 -0.04 -0.03 0.04 0.01 0.03 -0.00 6 6 -0.02 0.00 0.00 -0.01 0.02 0.01 -0.00 -0.01 -0.00 7 6 0.03 -0.00 -0.03 0.04 -0.01 -0.04 0.00 0.00 0.00 8 1 -0.04 0.01 0.06 -0.07 0.01 0.05 -0.01 0.00 -0.00 9 1 -0.07 0.03 -0.07 -0.11 0.05 -0.09 -0.01 -0.00 -0.01 10 1 0.05 -0.02 0.11 0.08 -0.01 0.15 -0.01 -0.01 -0.01 11 1 0.21 0.18 0.20 0.27 0.24 0.25 -0.01 -0.01 -0.01 12 1 -0.14 -0.11 -0.15 -0.27 -0.25 -0.27 0.00 -0.00 0.01 13 1 0.08 0.03 0.08 -0.10 0.00 0.03 -0.01 -0.03 -0.04 14 7 0.01 0.02 -0.01 0.02 0.03 -0.03 -0.01 -0.03 0.01 15 6 0.01 0.00 -0.01 0.02 0.01 -0.01 0.03 -0.02 0.00 16 6 0.01 0.00 -0.00 0.02 0.01 -0.01 0.10 0.02 -0.09 17 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.03 0.04 0.01 18 6 -0.02 -0.01 0.01 -0.03 -0.01 0.01 -0.03 0.01 0.00 19 1 0.05 -0.04 -0.04 0.09 -0.07 -0.06 0.20 -0.12 -0.11 20 1 0.00 -0.00 0.00 0.01 -0.00 0.00 0.10 -0.02 -0.08 21 1 0.02 -0.07 0.03 0.02 -0.12 0.05 0.04 -0.31 0.18 22 1 -0.02 0.07 -0.02 -0.03 0.14 -0.05 -0.01 0.10 -0.03 23 1 -0.03 -0.02 0.04 -0.09 -0.03 0.10 -0.35 -0.07 0.37 24 1 0.01 0.00 -0.00 -0.02 0.00 0.02 -0.32 -0.02 0.34 25 8 -0.01 -0.02 0.01 -0.02 -0.03 0.03 -0.02 0.03 -0.01 26 1 0.27 -0.02 0.06 0.03 -0.02 0.01 -0.09 0.01 -0.03 27 1 -0.00 -0.00 -0.03 -0.19 0.02 -0.03 0.09 0.00 0.03 28 1 0.03 0.26 -0.04 -0.22 0.10 0.02 0.03 -0.10 0.02 29 7 -0.01 -0.06 -0.00 -0.02 0.02 -0.02 0.01 0.00 0.01 30 6 0.01 0.06 -0.01 -0.00 -0.03 0.00 -0.01 0.01 -0.01 31 6 0.06 0.04 0.04 -0.05 -0.03 -0.04 -0.00 -0.00 0.00 32 6 0.01 -0.04 0.04 -0.00 0.02 -0.02 0.00 0.00 0.00 33 6 -0.02 -0.03 -0.02 0.02 0.03 0.03 -0.01 -0.01 -0.01 34 1 0.22 0.27 0.03 -0.12 -0.18 0.00 0.03 0.05 -0.00 35 1 0.12 0.12 0.01 -0.06 -0.07 -0.01 0.04 0.04 0.01 36 1 -0.10 0.28 -0.25 0.08 -0.20 0.18 -0.00 0.03 -0.02 37 1 0.00 -0.05 0.03 -0.02 0.10 -0.08 0.01 -0.02 0.02 38 1 -0.28 -0.11 -0.18 0.23 0.08 0.14 -0.00 0.01 -0.01 39 1 -0.24 -0.11 -0.12 0.16 0.08 0.08 -0.00 0.00 0.00 40 8 -0.02 -0.01 -0.01 0.02 0.00 0.02 0.00 0.00 -0.00 41 1 -0.17 0.09 0.04 -0.09 0.04 0.03 0.02 -0.00 -0.01 42 1 0.10 -0.05 -0.03 -0.06 0.04 0.01 0.03 -0.03 -0.01 43 1 0.00 0.04 0.04 -0.03 0.02 0.04 0.01 -0.01 -0.01 44 1 -0.03 0.01 0.07 0.02 -0.01 0.03 -0.01 0.01 -0.01 45 1 0.05 -0.01 -0.04 0.02 -0.02 -0.01 -0.01 0.01 0.00 46 1 0.02 0.09 -0.06 0.01 0.11 -0.11 -0.11 -0.33 0.32 76 77 78 A A A Frequencies -- 1333.6727 1338.9262 1351.1990 Red. masses -- 1.3606 1.6671 1.2992 Frc consts -- 1.4258 1.7609 1.3975 IR Inten -- 2.9769 49.1993 10.5404 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.02 0.02 0.02 0.01 0.01 0.03 -0.01 2 6 0.00 0.01 -0.01 -0.00 -0.00 0.01 0.03 -0.02 0.01 3 6 0.02 0.03 0.05 -0.02 -0.02 -0.03 -0.00 -0.03 -0.01 4 6 -0.05 0.02 -0.01 0.01 -0.01 0.01 0.03 0.02 -0.02 5 6 0.00 -0.02 -0.03 0.01 0.03 0.02 -0.01 -0.04 -0.02 6 6 -0.02 -0.02 -0.01 0.01 0.01 0.00 -0.03 -0.04 -0.01 7 6 -0.01 0.01 0.01 0.01 -0.01 -0.00 -0.01 0.03 0.00 8 1 0.04 -0.00 0.02 -0.03 0.00 -0.03 0.07 -0.01 0.07 9 1 0.04 -0.02 0.02 -0.02 0.01 -0.01 0.05 -0.04 0.01 10 1 -0.03 -0.01 -0.03 0.02 0.01 0.01 -0.05 -0.03 -0.01 11 1 -0.02 -0.03 -0.02 -0.01 0.00 -0.01 0.04 -0.00 0.04 12 1 0.15 0.16 0.14 -0.09 -0.10 -0.08 0.22 0.23 0.21 13 1 0.25 0.04 0.10 -0.21 -0.05 -0.11 0.29 0.22 0.22 14 7 -0.01 -0.00 0.02 0.01 0.01 -0.01 0.00 -0.02 0.01 15 6 -0.00 -0.01 0.01 -0.00 -0.01 -0.00 -0.02 0.03 0.00 16 6 -0.00 -0.00 0.00 -0.02 -0.00 0.02 0.05 0.01 -0.03 17 6 0.00 0.01 -0.00 0.01 -0.00 -0.01 -0.02 -0.05 0.04 18 6 0.00 0.01 -0.00 -0.01 0.00 0.01 0.04 -0.02 -0.05 19 1 0.01 0.01 -0.01 0.02 -0.00 -0.02 -0.14 0.04 0.11 20 1 0.02 -0.01 -0.02 0.03 -0.01 -0.02 -0.23 0.13 0.17 21 1 0.00 -0.00 -0.01 0.00 0.02 -0.02 -0.05 0.12 -0.00 22 1 0.01 -0.06 0.03 -0.00 -0.01 0.00 -0.05 0.31 -0.12 23 1 0.02 0.00 -0.02 0.06 0.01 -0.07 -0.15 -0.02 0.16 24 1 -0.01 -0.01 0.01 0.05 0.01 -0.06 -0.07 0.01 0.05 25 8 0.01 0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 26 1 0.34 -0.01 0.06 -0.21 0.02 -0.05 0.01 -0.02 0.04 27 1 0.11 -0.01 -0.02 0.08 -0.00 0.03 -0.21 0.01 -0.08 28 1 0.23 0.10 -0.01 -0.08 -0.04 -0.01 -0.21 0.19 -0.04 29 7 -0.04 -0.04 -0.03 0.04 -0.04 0.06 0.01 -0.00 0.01 30 6 -0.01 0.03 -0.03 0.00 0.08 -0.05 0.01 0.01 0.00 31 6 -0.06 -0.05 -0.05 -0.08 -0.06 -0.04 -0.01 -0.01 -0.01 32 6 0.03 0.01 0.02 0.05 0.01 0.07 0.01 -0.01 0.01 33 6 -0.02 -0.00 0.02 -0.10 -0.08 -0.04 -0.01 -0.00 -0.00 34 1 0.03 -0.02 0.05 0.28 0.32 0.07 0.02 0.02 0.01 35 1 0.10 0.12 0.01 0.30 0.36 0.03 0.03 0.04 -0.00 36 1 0.10 -0.08 0.10 0.07 0.15 -0.08 0.00 0.03 -0.02 37 1 -0.07 0.20 -0.18 -0.07 0.11 -0.16 -0.03 0.06 -0.06 38 1 0.30 0.13 0.16 0.27 0.15 0.11 0.04 0.02 0.02 39 1 0.15 0.11 0.09 0.14 0.11 0.10 0.00 0.01 0.00 40 8 0.02 0.00 0.02 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 41 1 -0.29 0.20 0.02 0.22 -0.12 -0.02 0.04 -0.06 0.02 42 1 0.32 -0.21 -0.04 -0.22 0.15 -0.02 -0.30 0.21 0.03 43 1 0.03 0.04 0.03 -0.03 -0.04 -0.02 -0.06 -0.00 0.03 44 1 -0.09 0.04 0.10 0.05 -0.01 -0.05 0.06 -0.02 -0.01 45 1 0.07 0.01 -0.06 -0.07 -0.02 0.05 -0.04 -0.04 0.04 46 1 -0.02 -0.04 0.08 0.01 0.06 -0.01 0.00 0.02 -0.04 79 80 81 A A A Frequencies -- 1355.9514 1368.7857 1376.6925 Red. masses -- 1.3102 1.3468 1.4083 Frc consts -- 1.4193 1.4867 1.5726 IR Inten -- 24.8247 4.1520 23.1754 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.01 0.01 0.00 0.00 0.00 -0.01 0.01 2 6 -0.03 0.02 -0.01 -0.00 0.01 0.00 -0.02 0.01 0.00 3 6 -0.00 0.03 0.00 -0.01 -0.03 0.00 -0.01 0.00 -0.01 4 6 -0.02 -0.01 0.02 -0.01 0.00 0.01 0.02 0.00 0.00 5 6 0.01 0.03 0.02 0.00 0.01 -0.00 0.00 -0.01 -0.01 6 6 0.02 0.02 0.01 0.01 0.01 0.01 -0.01 -0.01 -0.00 7 6 0.00 -0.02 0.00 -0.00 -0.01 0.00 0.00 0.01 0.00 8 1 -0.03 0.00 -0.05 -0.01 0.00 -0.03 -0.01 0.01 0.02 9 1 -0.02 0.02 -0.00 -0.01 0.01 0.00 -0.02 0.01 -0.01 10 1 0.03 0.02 0.00 0.01 0.01 -0.00 -0.01 -0.01 -0.02 11 1 -0.05 -0.01 -0.04 -0.05 -0.03 -0.04 0.03 -0.03 0.01 12 1 -0.12 -0.12 -0.14 -0.05 -0.06 -0.07 0.05 0.05 0.08 13 1 -0.27 -0.12 -0.17 -0.04 -0.05 -0.05 0.01 0.12 0.05 14 7 0.01 -0.02 -0.00 0.00 -0.00 0.00 -0.01 -0.02 -0.00 15 6 -0.01 0.03 -0.00 0.00 0.01 -0.01 0.01 -0.05 0.02 16 6 0.03 0.02 -0.02 0.01 -0.01 -0.01 -0.05 0.04 0.05 17 6 -0.01 -0.09 0.05 -0.01 0.02 -0.01 0.05 -0.09 0.02 18 6 0.04 -0.02 -0.06 0.01 -0.01 -0.00 -0.08 0.06 0.02 19 1 -0.17 0.05 0.13 -0.08 0.04 0.05 0.43 -0.20 -0.28 20 1 -0.26 0.18 0.20 -0.02 -0.00 0.02 0.23 -0.05 -0.19 21 1 -0.07 0.23 -0.05 0.00 -0.05 0.03 -0.00 0.18 -0.14 22 1 -0.07 0.45 -0.18 0.03 -0.13 0.06 -0.10 0.50 -0.21 23 1 -0.13 -0.01 0.14 -0.01 0.01 0.01 0.05 -0.04 -0.04 24 1 -0.04 0.03 -0.00 -0.04 -0.01 0.05 0.15 0.06 -0.19 25 8 -0.00 -0.01 0.01 -0.01 0.00 0.00 0.01 0.02 -0.02 26 1 -0.02 0.02 -0.03 -0.04 0.00 -0.00 -0.05 0.01 -0.00 27 1 0.14 -0.00 0.06 0.10 -0.01 0.01 -0.11 -0.00 -0.03 28 1 0.27 -0.15 0.01 0.06 0.14 -0.06 0.03 -0.03 -0.01 29 7 -0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 30 6 -0.00 0.00 -0.00 0.01 -0.03 0.02 -0.01 -0.01 -0.00 31 6 -0.00 -0.00 -0.00 0.04 0.04 -0.02 0.01 0.01 -0.00 32 6 0.00 -0.00 0.00 0.02 -0.11 0.08 0.00 -0.03 0.02 33 6 -0.00 -0.00 0.00 -0.00 0.06 0.00 0.00 0.02 -0.00 34 1 0.00 0.01 0.00 -0.22 -0.31 -0.03 -0.06 -0.08 -0.01 35 1 0.01 0.01 -0.00 -0.03 0.02 -0.05 -0.01 0.00 -0.01 36 1 0.00 0.01 -0.01 -0.10 0.19 -0.19 -0.03 0.05 -0.05 37 1 -0.00 0.01 -0.01 -0.18 0.55 -0.48 -0.04 0.12 -0.11 38 1 0.01 0.00 0.00 0.04 -0.01 0.06 -0.00 -0.01 0.01 39 1 0.01 0.01 0.00 -0.17 -0.03 -0.12 -0.05 -0.01 -0.04 40 8 0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.00 0.00 0.00 41 1 -0.01 0.04 -0.03 0.06 -0.06 0.00 0.07 -0.05 -0.01 42 1 0.28 -0.20 -0.03 -0.06 0.04 0.00 0.07 -0.05 -0.01 43 1 0.06 -0.00 -0.04 -0.00 -0.01 -0.00 0.02 -0.01 -0.02 44 1 -0.06 0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.02 45 1 0.03 0.04 -0.03 -0.02 0.00 0.01 0.01 0.02 -0.00 46 1 0.03 0.10 -0.11 -0.00 -0.03 -0.01 -0.04 -0.12 0.11 82 83 84 A A A Frequencies -- 1383.2646 1399.4606 1409.9461 Red. masses -- 1.3506 1.4658 1.5008 Frc consts -- 1.5226 1.6914 1.7578 IR Inten -- 8.1616 4.8343 5.3465 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.03 -0.01 -0.00 0.00 0.02 -0.02 0.02 2 6 0.08 -0.05 -0.00 0.01 -0.01 -0.00 -0.10 0.09 0.03 3 6 0.01 -0.04 0.03 -0.02 0.04 -0.01 0.07 -0.10 0.02 4 6 -0.09 0.00 -0.02 0.07 0.01 0.01 -0.02 0.01 -0.01 5 6 0.01 0.03 -0.03 -0.08 -0.04 -0.05 -0.01 -0.01 -0.02 6 6 0.04 0.04 0.04 0.08 0.08 0.09 0.02 0.02 0.03 7 6 -0.00 -0.02 0.01 -0.00 -0.04 -0.00 0.00 -0.01 0.00 8 1 -0.05 0.01 -0.09 -0.09 0.00 -0.08 -0.03 0.01 -0.04 9 1 -0.04 0.04 0.01 -0.07 0.09 0.02 -0.03 0.02 -0.00 10 1 0.02 0.04 -0.06 0.04 0.06 -0.07 0.00 0.01 -0.03 11 1 -0.19 -0.15 -0.17 -0.29 -0.30 -0.27 -0.10 -0.10 -0.09 12 1 -0.11 -0.11 -0.14 -0.25 -0.25 -0.28 -0.06 -0.05 -0.07 13 1 0.02 -0.10 -0.08 0.41 0.20 0.25 0.06 0.09 0.05 14 7 -0.01 -0.02 0.02 0.01 -0.01 0.01 0.01 -0.01 0.00 15 6 0.00 -0.02 0.01 -0.01 0.01 0.00 -0.01 0.00 0.00 16 6 -0.01 0.01 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 17 6 0.01 -0.03 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 18 6 -0.01 0.02 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 19 1 0.06 -0.02 -0.05 -0.03 0.02 0.01 -0.01 0.01 -0.00 20 1 0.02 0.03 -0.02 0.02 0.01 -0.00 0.00 0.01 0.00 21 1 -0.01 0.08 -0.04 -0.00 -0.00 0.01 -0.00 -0.00 0.00 22 1 -0.02 0.15 -0.06 0.01 -0.01 0.00 0.00 -0.00 0.00 23 1 -0.01 -0.01 0.01 -0.02 0.00 0.02 -0.01 -0.00 0.01 24 1 0.02 0.02 -0.03 0.00 -0.00 0.01 -0.01 -0.00 0.01 25 8 0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 26 1 0.25 -0.01 0.02 -0.08 0.01 -0.00 -0.01 0.01 -0.01 27 1 0.52 -0.03 0.06 -0.35 -0.00 -0.09 0.17 -0.04 -0.03 28 1 -0.14 0.19 -0.00 0.12 -0.12 0.01 -0.23 0.59 -0.13 29 7 -0.01 0.00 -0.01 0.00 -0.00 0.00 -0.03 -0.03 -0.03 30 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 0.05 -0.01 31 6 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.01 -0.02 0.00 32 6 -0.01 0.01 -0.02 0.00 0.00 0.01 -0.01 0.02 -0.02 33 6 0.01 0.00 0.01 -0.01 -0.01 -0.00 0.02 0.01 0.02 34 1 -0.00 -0.03 0.01 0.03 0.06 0.00 -0.00 -0.01 0.01 35 1 -0.03 -0.04 0.02 0.04 0.04 -0.01 -0.04 -0.05 0.01 36 1 0.01 -0.05 0.04 0.00 0.02 -0.02 0.03 -0.08 0.07 37 1 0.02 -0.05 0.05 -0.00 -0.00 -0.00 0.03 -0.08 0.07 38 1 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.01 0.00 -0.01 39 1 0.01 -0.00 0.01 0.01 0.01 0.01 0.02 0.01 0.02 40 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 41 1 -0.23 0.14 0.03 -0.05 0.05 -0.01 0.45 -0.35 0.00 42 1 -0.39 0.27 0.05 0.04 -0.03 -0.00 0.22 -0.13 -0.05 43 1 -0.11 0.02 0.09 0.01 0.00 -0.02 0.08 -0.01 -0.03 44 1 0.04 0.01 0.06 0.01 -0.01 0.00 -0.03 -0.00 -0.09 45 1 -0.06 -0.06 0.03 0.03 -0.01 -0.01 0.00 0.11 -0.02 46 1 -0.02 -0.08 0.05 -0.01 -0.04 0.05 -0.01 -0.04 0.02 85 86 87 A A A Frequencies -- 1418.6649 1450.1359 1450.9775 Red. masses -- 1.2514 1.2287 1.2267 Frc consts -- 1.4839 1.5224 1.5216 IR Inten -- 2.0073 6.3190 6.1499 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.11 0.04 0.07 2 6 0.03 -0.01 -0.01 -0.00 -0.00 0.00 0.02 -0.01 -0.01 3 6 -0.08 -0.05 0.03 0.00 -0.00 0.00 -0.00 -0.01 0.01 4 6 0.05 0.01 0.03 -0.01 -0.00 0.00 -0.01 0.00 -0.00 5 6 -0.00 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 -0.01 -0.01 -0.01 0.02 0.01 0.02 -0.00 -0.00 -0.00 7 6 0.00 0.00 -0.00 -0.09 -0.02 -0.11 -0.00 -0.00 -0.00 8 1 -0.00 0.00 0.01 0.30 -0.21 0.46 0.01 -0.01 0.01 9 1 -0.00 -0.01 -0.01 0.46 0.20 0.27 0.01 0.00 0.01 10 1 -0.00 -0.01 0.01 0.18 0.21 0.45 0.00 0.00 0.01 11 1 0.03 0.05 0.04 -0.04 -0.08 -0.05 -0.00 0.01 0.00 12 1 0.00 0.01 -0.01 -0.03 -0.04 -0.01 0.00 0.00 -0.00 13 1 -0.09 0.01 -0.02 -0.07 0.08 -0.00 0.00 -0.02 -0.01 14 7 0.01 -0.00 -0.00 0.01 -0.00 -0.01 -0.00 -0.00 0.00 15 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 16 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 17 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 18 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 19 1 0.02 -0.02 -0.01 0.04 -0.03 0.00 0.01 -0.00 -0.00 20 1 0.02 -0.02 -0.02 -0.01 -0.03 -0.01 0.00 -0.00 -0.00 21 1 0.00 -0.01 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 22 1 -0.00 -0.00 0.00 -0.00 0.01 -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 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 25 8 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 26 1 -0.31 0.01 0.03 0.00 0.01 -0.02 -0.00 -0.01 0.01 27 1 -0.08 0.00 -0.00 0.04 -0.01 -0.00 0.05 0.00 0.01 28 1 0.75 0.41 -0.23 0.00 0.00 -0.00 0.01 0.05 -0.01 29 7 -0.02 -0.03 -0.04 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 30 6 0.01 0.03 -0.00 0.00 0.00 0.00 0.00 0.01 0.00 31 6 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 32 6 -0.01 0.02 -0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 33 6 0.02 0.01 0.02 -0.00 -0.00 0.00 0.00 -0.00 0.01 34 1 0.03 -0.01 0.02 0.00 0.00 0.00 -0.04 0.02 -0.02 35 1 -0.03 -0.05 0.02 0.00 0.00 0.00 0.02 0.01 -0.03 36 1 0.03 -0.06 0.05 0.00 -0.00 0.00 0.00 -0.01 0.01 37 1 0.03 -0.06 0.06 0.00 -0.00 0.00 0.00 0.00 -0.00 38 1 0.01 0.01 -0.00 0.00 0.00 0.00 0.01 0.01 -0.00 39 1 0.01 -0.00 0.01 0.00 0.00 0.00 -0.00 0.01 0.00 40 8 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 41 1 -0.06 -0.01 0.01 0.00 0.00 -0.00 -0.04 0.04 -0.01 42 1 -0.17 0.14 0.04 0.00 -0.00 -0.00 -0.05 0.05 -0.01 43 1 -0.04 -0.01 0.02 -0.01 -0.00 0.01 0.35 0.02 -0.47 44 1 -0.01 0.02 0.02 -0.01 0.01 0.01 0.35 -0.35 -0.23 45 1 -0.04 -0.02 0.02 -0.01 0.00 0.00 0.54 -0.14 -0.07 46 1 0.00 -0.02 0.00 -0.01 -0.01 -0.00 0.00 -0.01 0.00 88 89 90 A A A Frequencies -- 1476.6413 1481.2551 1495.4942 Red. masses -- 1.2960 2.2472 1.0872 Frc consts -- 1.6650 2.9050 1.4326 IR Inten -- 4.6059 92.4430 21.8414 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 2 6 0.01 -0.01 -0.00 0.02 -0.00 -0.01 -0.00 0.00 0.00 3 6 -0.00 0.01 0.01 -0.01 0.04 -0.02 0.00 0.00 -0.00 4 6 -0.03 0.01 0.02 0.01 0.00 0.01 0.00 -0.00 -0.00 5 6 0.04 -0.08 -0.01 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 6 6 -0.01 0.02 0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 7 6 0.01 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 8 1 -0.06 0.03 -0.05 -0.00 0.00 0.00 0.01 -0.01 0.00 9 1 -0.06 0.00 -0.02 -0.00 0.00 0.00 -0.01 0.01 -0.00 10 1 -0.03 -0.03 -0.08 -0.00 -0.00 -0.00 0.01 0.02 -0.01 11 1 -0.02 -0.18 -0.07 0.00 -0.01 -0.00 0.01 0.01 0.01 12 1 0.02 0.03 0.09 -0.00 -0.00 0.01 -0.00 -0.00 0.00 13 1 -0.57 0.71 0.10 -0.01 0.04 0.02 0.05 -0.06 -0.01 14 7 0.06 -0.01 -0.05 0.00 -0.00 -0.00 -0.00 -0.01 0.01 15 6 -0.06 0.05 0.02 -0.01 0.00 0.00 0.00 0.01 -0.00 16 6 0.03 -0.02 -0.01 0.00 -0.00 -0.00 0.04 -0.06 0.03 17 6 -0.00 0.02 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.01 18 6 -0.02 -0.00 0.02 -0.00 -0.00 0.00 -0.01 0.00 0.00 19 1 0.03 -0.04 0.01 -0.00 0.00 -0.00 0.03 -0.00 -0.04 20 1 0.02 -0.05 -0.03 0.00 0.00 0.00 0.04 0.00 -0.02 21 1 0.01 -0.08 0.02 0.00 -0.01 0.00 -0.01 -0.07 -0.14 22 1 0.01 -0.05 0.02 0.00 -0.00 0.00 0.15 0.01 -0.06 23 1 -0.01 0.05 0.02 -0.00 -0.00 0.00 -0.06 0.67 0.06 24 1 -0.04 -0.00 -0.02 -0.00 -0.00 0.00 -0.48 0.14 -0.47 25 8 0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 26 1 0.15 0.03 -0.03 0.02 0.06 -0.09 -0.01 0.00 -0.00 27 1 0.07 -0.06 -0.04 -0.02 -0.07 -0.08 -0.00 0.00 -0.00 28 1 0.05 -0.04 0.01 -0.03 -0.17 0.04 -0.01 -0.00 0.00 29 7 0.00 0.01 -0.00 0.03 -0.16 0.12 0.00 -0.00 0.00 30 6 -0.00 -0.01 0.00 0.05 0.19 -0.05 0.00 0.01 0.00 31 6 0.00 0.00 -0.00 0.01 -0.08 0.03 -0.00 0.00 -0.00 32 6 -0.00 -0.00 0.00 0.01 0.01 -0.01 -0.00 0.00 -0.00 33 6 -0.00 -0.00 0.00 0.03 0.10 -0.04 0.00 0.00 -0.00 34 1 0.00 0.01 0.00 -0.09 -0.40 0.01 0.00 -0.01 0.00 35 1 0.01 0.01 0.01 -0.35 -0.28 0.09 -0.01 -0.00 0.00 36 1 0.00 0.00 -0.01 -0.16 -0.06 0.13 0.00 -0.00 0.00 37 1 0.00 0.01 0.00 -0.11 -0.16 -0.09 0.00 0.00 0.00 38 1 -0.00 -0.01 0.01 0.06 0.23 -0.35 -0.00 -0.02 0.03 39 1 0.01 -0.01 -0.01 -0.29 0.30 0.09 0.02 -0.03 -0.01 40 8 0.00 0.00 0.00 -0.04 -0.02 -0.03 -0.00 -0.00 -0.00 41 1 -0.03 0.03 -0.00 -0.05 -0.01 0.02 0.00 -0.00 -0.00 42 1 -0.01 0.01 0.01 -0.02 0.03 0.04 0.00 -0.00 -0.00 43 1 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.01 -0.01 0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 45 1 0.01 -0.02 0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 46 1 -0.01 0.00 -0.07 0.00 -0.00 0.01 0.01 0.01 -0.01 91 92 93 A A A Frequencies -- 1498.5988 1513.6424 1519.4831 Red. masses -- 1.2459 1.0743 1.0661 Frc consts -- 1.6486 1.4502 1.4502 IR Inten -- 5.2717 2.0962 2.3997 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 -0.01 0.02 2 6 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.02 0.01 -0.04 3 6 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 4 6 -0.00 -0.00 -0.01 0.00 -0.00 -0.04 -0.00 0.00 0.03 5 6 0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.01 0.01 0.00 6 6 -0.00 0.00 -0.00 -0.02 0.04 -0.03 -0.01 0.02 -0.02 7 6 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.00 -0.01 0.00 8 1 0.00 -0.00 -0.00 0.09 -0.04 0.05 0.06 -0.03 0.05 9 1 -0.00 -0.00 -0.00 -0.14 0.14 -0.01 -0.10 0.10 -0.01 10 1 0.00 0.00 -0.00 0.07 0.15 -0.14 0.05 0.10 -0.10 11 1 0.00 -0.00 -0.00 0.36 -0.37 -0.01 0.22 -0.18 0.02 12 1 0.00 0.00 0.00 -0.13 -0.27 0.40 -0.07 -0.16 0.22 13 1 -0.01 0.00 -0.00 0.02 -0.01 -0.01 0.04 -0.06 -0.01 14 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 15 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 16 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 17 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 18 6 0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 19 1 0.00 -0.00 0.00 -0.01 -0.04 0.08 -0.03 0.02 0.00 20 1 -0.00 -0.00 0.00 -0.05 -0.07 -0.01 -0.00 0.02 0.01 21 1 -0.00 -0.00 -0.01 -0.01 -0.01 -0.02 -0.00 0.01 0.02 22 1 0.01 0.00 -0.00 0.03 -0.01 -0.01 -0.02 -0.00 0.01 23 1 -0.00 0.04 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 24 1 -0.03 0.01 -0.03 0.01 -0.00 0.01 -0.00 0.00 0.00 25 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 26 1 -0.01 -0.03 0.04 -0.06 -0.23 0.33 0.03 0.16 -0.23 27 1 0.01 0.03 0.04 -0.00 0.28 0.31 0.02 -0.20 -0.20 28 1 0.01 0.05 -0.01 0.01 0.01 -0.01 -0.00 -0.01 0.00 29 7 -0.01 0.06 -0.04 -0.00 -0.01 0.01 -0.00 0.01 -0.00 30 6 -0.02 -0.08 0.01 0.01 0.01 -0.00 -0.00 -0.01 0.00 31 6 0.03 -0.05 0.03 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 32 6 0.01 -0.01 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 33 6 -0.00 -0.03 0.03 0.00 0.01 -0.00 -0.00 -0.01 0.00 34 1 -0.04 0.15 -0.04 -0.00 -0.02 0.00 -0.01 0.03 -0.01 35 1 0.12 0.08 -0.10 -0.02 -0.02 0.00 0.04 0.04 -0.03 36 1 -0.10 0.02 0.02 -0.02 -0.00 0.01 0.07 0.00 -0.04 37 1 -0.05 -0.05 -0.06 -0.01 -0.02 -0.01 0.04 0.06 0.04 38 1 0.11 0.40 -0.51 -0.00 -0.01 0.01 0.00 0.01 -0.01 39 1 -0.36 0.55 0.15 0.00 -0.01 -0.00 0.00 0.01 0.00 40 8 0.02 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 41 1 0.01 0.00 -0.00 0.05 0.07 -0.03 -0.26 -0.36 0.16 42 1 0.00 -0.01 -0.01 -0.00 -0.01 -0.10 0.04 0.05 0.47 43 1 -0.00 0.01 0.02 0.02 0.01 -0.01 -0.10 -0.02 0.09 44 1 -0.00 -0.00 -0.01 0.01 -0.01 0.04 -0.06 -0.00 -0.25 45 1 -0.01 0.03 -0.01 -0.02 -0.02 0.01 0.12 0.20 -0.10 46 1 -0.00 0.00 -0.01 -0.00 -0.01 -0.01 -0.00 -0.00 0.01 94 95 96 A A A Frequencies -- 1521.8939 1522.8576 1527.2445 Red. masses -- 1.0933 1.2192 1.0538 Frc consts -- 1.4920 1.6658 1.4482 IR Inten -- 3.6312 6.3488 19.4708 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 -0.00 0.00 -0.01 -0.03 -0.04 -0.02 2 6 0.01 0.01 -0.03 -0.01 -0.00 0.01 -0.01 -0.02 -0.01 3 6 0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 4 6 0.00 -0.01 -0.05 -0.00 0.00 0.02 0.00 0.00 0.00 5 6 0.00 -0.01 -0.00 -0.02 0.02 0.01 0.00 -0.00 -0.00 6 6 0.01 -0.01 0.02 -0.01 0.01 -0.01 0.00 -0.00 0.00 7 6 -0.00 0.01 -0.00 -0.01 0.01 0.01 0.00 0.00 -0.00 8 1 -0.02 0.02 -0.09 0.13 -0.01 -0.13 -0.02 0.00 0.00 9 1 0.09 -0.14 -0.01 -0.03 -0.13 -0.06 0.01 -0.00 0.00 10 1 -0.03 -0.07 0.12 0.05 0.07 0.06 -0.01 -0.02 0.01 11 1 -0.19 0.15 -0.02 0.08 -0.03 0.02 -0.01 0.01 -0.00 12 1 0.04 0.13 -0.20 -0.03 -0.05 0.05 0.00 0.01 -0.00 13 1 -0.02 0.03 0.00 0.10 -0.13 -0.02 -0.01 0.01 -0.00 14 7 0.01 -0.02 -0.00 0.02 -0.05 0.01 -0.00 0.00 -0.00 15 6 -0.03 0.02 0.01 -0.07 0.04 0.03 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 -0.01 0.01 0.02 -0.03 0.02 0.04 0.00 -0.00 -0.00 18 6 -0.01 0.02 -0.00 -0.01 0.05 -0.01 -0.00 -0.00 0.00 19 1 0.07 -0.11 0.10 0.13 -0.24 0.24 -0.00 0.01 -0.01 20 1 -0.05 -0.14 -0.05 -0.14 -0.31 -0.11 0.01 0.01 0.00 21 1 -0.02 -0.08 -0.15 -0.05 -0.19 -0.39 0.00 0.01 0.03 22 1 0.16 0.00 -0.06 0.42 -0.00 -0.16 -0.03 -0.00 0.01 23 1 0.01 -0.04 -0.00 0.01 -0.12 -0.00 -0.00 0.01 0.00 24 1 0.03 -0.01 0.03 0.08 -0.03 0.09 -0.00 0.00 -0.01 25 8 0.01 0.00 -0.00 0.02 0.00 -0.01 -0.00 0.00 0.00 26 1 -0.05 -0.23 0.34 0.03 0.13 -0.20 -0.00 0.00 -0.00 27 1 -0.01 0.29 0.31 0.00 -0.17 -0.18 -0.00 -0.00 -0.00 28 1 -0.02 -0.04 0.00 -0.00 0.01 0.00 0.03 -0.03 0.00 29 7 0.00 -0.01 0.01 -0.00 0.01 -0.00 0.00 -0.01 0.01 30 6 0.00 0.01 -0.00 0.00 -0.01 0.00 0.01 0.02 -0.00 31 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 32 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 -0.01 -0.00 33 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 34 1 -0.02 0.00 -0.01 -0.00 0.02 -0.00 -0.11 0.07 -0.07 35 1 0.01 0.01 -0.02 0.01 0.00 -0.01 0.02 -0.02 -0.14 36 1 0.03 -0.00 -0.01 -0.00 0.00 -0.00 0.17 -0.01 -0.07 37 1 0.02 0.02 0.02 -0.00 -0.00 0.00 0.09 0.12 0.10 38 1 0.00 -0.00 0.01 0.00 0.01 -0.01 0.00 0.01 -0.01 39 1 0.01 -0.01 -0.00 -0.00 0.01 0.00 -0.01 0.01 0.01 40 8 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 41 1 -0.17 -0.25 0.11 0.06 0.09 -0.04 0.04 0.04 -0.04 42 1 0.05 0.02 0.31 -0.02 -0.01 -0.10 -0.05 0.01 -0.02 43 1 -0.09 -0.02 0.10 0.05 0.03 -0.01 0.34 0.46 0.34 44 1 -0.07 0.01 -0.24 0.04 -0.02 0.09 0.34 -0.28 0.04 45 1 0.11 0.20 -0.10 -0.06 -0.04 0.03 -0.28 0.39 -0.09 46 1 0.02 0.03 -0.04 0.06 0.10 -0.10 -0.00 -0.01 0.00 97 98 99 A A A Frequencies -- 1528.4613 1529.5820 1531.5363 Red. masses -- 1.1043 1.0499 1.0985 Frc consts -- 1.5201 1.4472 1.5181 IR Inten -- 11.3336 8.9871 11.0657 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 -0.01 0.03 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 -0.01 -0.00 0.00 0.01 0.01 6 6 0.00 0.00 -0.00 -0.01 -0.01 0.02 0.00 -0.05 0.01 7 6 0.00 0.00 -0.00 -0.04 -0.00 0.03 0.01 -0.04 0.01 8 1 -0.01 0.00 0.01 0.57 -0.12 -0.35 0.09 -0.10 0.32 9 1 0.00 0.01 0.00 -0.23 -0.29 -0.20 -0.33 0.51 0.04 10 1 -0.01 -0.01 -0.00 0.28 0.44 0.09 0.13 0.29 -0.44 11 1 0.00 -0.00 -0.00 -0.04 0.06 0.04 -0.15 0.22 0.05 12 1 -0.00 -0.00 0.01 0.01 0.06 -0.10 0.11 0.17 -0.17 13 1 0.00 0.00 0.00 -0.02 0.07 0.02 -0.01 -0.02 -0.01 14 7 0.00 0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.02 0.00 15 6 -0.00 -0.00 0.00 0.01 -0.00 -0.01 -0.04 0.01 0.02 16 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 17 6 -0.00 0.00 0.00 0.01 -0.00 -0.01 -0.01 0.01 0.01 18 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 0.01 19 1 -0.00 0.00 -0.00 0.00 0.01 -0.02 -0.00 0.05 -0.07 20 1 0.00 0.00 0.00 0.00 0.02 0.01 0.08 0.06 -0.01 21 1 -0.00 -0.00 -0.00 0.02 0.06 0.13 -0.01 -0.06 -0.10 22 1 0.01 -0.00 -0.00 -0.14 0.00 0.05 0.11 -0.01 -0.04 23 1 -0.00 -0.00 0.00 -0.00 0.03 -0.00 0.00 -0.05 0.00 24 1 -0.00 -0.00 0.00 -0.02 0.01 -0.02 0.03 -0.01 0.04 25 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 26 1 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.01 -0.02 0.03 27 1 -0.00 -0.00 -0.00 -0.01 0.01 0.01 -0.00 0.03 0.03 28 1 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 29 7 0.01 -0.02 0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 30 6 0.01 0.02 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 31 6 0.00 -0.02 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 32 6 -0.07 -0.03 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 33 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 1 -0.11 0.04 -0.06 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 35 1 -0.03 -0.05 -0.13 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 36 1 0.55 -0.03 -0.24 0.01 -0.00 -0.00 -0.00 0.00 0.00 37 1 0.30 0.40 0.33 0.00 0.00 0.00 -0.00 -0.00 -0.00 38 1 0.01 0.06 -0.09 0.00 -0.00 0.00 -0.00 0.00 -0.00 39 1 -0.07 0.08 0.03 0.00 -0.00 -0.00 -0.00 0.00 -0.00 40 8 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 41 1 0.07 0.16 -0.05 0.00 0.01 -0.00 0.01 0.01 -0.00 42 1 -0.03 -0.00 -0.19 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 43 1 -0.18 -0.17 -0.05 -0.01 -0.00 0.01 0.00 0.01 0.01 44 1 -0.17 0.11 -0.15 -0.01 0.00 -0.02 0.00 -0.00 -0.01 45 1 0.15 -0.02 -0.02 0.01 0.02 -0.01 -0.00 0.02 -0.01 46 1 0.00 0.00 -0.00 -0.01 -0.03 0.02 0.02 0.05 -0.06 100 101 102 A A A Frequencies -- 1533.3966 1541.7571 1551.4575 Red. masses -- 1.0751 1.5755 1.4033 Frc consts -- 1.4895 2.2064 1.9901 IR Inten -- 3.4199 35.2605 20.7478 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.03 0.00 0.00 -0.00 0.00 0.00 -0.00 2 6 -0.01 0.03 -0.04 -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 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 5 6 0.00 -0.00 -0.00 -0.02 0.03 0.01 0.01 -0.01 -0.01 6 6 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.02 0.01 7 6 -0.00 -0.00 0.00 0.01 -0.00 -0.00 0.01 -0.01 0.00 8 1 0.02 -0.00 -0.01 -0.06 0.01 0.04 -0.05 -0.01 0.11 9 1 -0.01 -0.00 -0.00 0.01 0.05 0.02 -0.09 0.17 0.02 10 1 0.01 0.02 0.00 -0.03 -0.04 -0.02 -0.00 0.03 -0.15 11 1 -0.02 0.02 -0.00 0.00 0.04 0.01 -0.09 0.06 -0.00 12 1 0.00 0.01 -0.03 -0.00 -0.00 -0.01 0.05 0.07 -0.07 13 1 -0.00 0.01 0.00 0.12 -0.19 -0.03 -0.06 0.12 0.02 14 7 -0.00 0.00 -0.00 0.04 -0.09 0.02 -0.03 0.06 -0.01 15 6 0.00 -0.00 -0.00 -0.13 0.07 0.05 0.12 -0.02 -0.07 16 6 -0.00 0.00 0.00 0.04 -0.03 -0.01 -0.03 0.00 0.02 17 6 -0.00 0.00 0.00 0.04 -0.01 -0.06 0.01 -0.01 -0.01 18 6 0.00 -0.00 0.00 -0.02 0.06 -0.01 0.02 0.04 -0.03 19 1 -0.00 0.00 -0.00 0.16 -0.20 0.15 0.07 -0.35 0.49 20 1 -0.00 0.00 0.00 -0.03 -0.25 -0.15 -0.40 -0.47 -0.05 21 1 -0.00 -0.01 -0.02 0.07 0.19 0.52 0.01 0.08 0.09 22 1 0.02 0.00 -0.01 -0.51 -0.03 0.21 -0.11 0.02 0.04 23 1 0.00 -0.00 -0.00 -0.01 0.08 0.02 0.00 0.07 -0.02 24 1 0.00 0.00 0.00 -0.07 -0.01 -0.04 -0.02 0.03 -0.08 25 8 0.00 -0.00 0.00 0.04 0.01 -0.03 -0.05 -0.01 0.03 26 1 -0.01 -0.04 0.05 -0.00 0.00 -0.01 0.02 0.03 -0.04 27 1 0.00 0.04 0.05 -0.00 0.00 -0.00 0.01 -0.03 -0.03 28 1 -0.02 -0.03 0.01 -0.02 0.00 0.00 -0.00 -0.01 0.00 29 7 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 30 6 -0.01 -0.00 -0.00 0.01 -0.00 0.00 0.01 0.01 0.01 31 6 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 32 6 -0.03 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 33 6 -0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 34 1 0.08 -0.06 0.05 -0.02 0.02 -0.01 -0.02 0.02 -0.01 35 1 -0.02 0.01 0.10 0.01 0.00 -0.03 0.00 -0.00 -0.03 36 1 0.22 -0.01 -0.10 -0.00 0.00 0.00 0.00 -0.00 0.00 37 1 0.12 0.16 0.13 -0.00 -0.00 -0.00 0.00 -0.00 0.00 38 1 0.01 0.04 -0.05 0.00 0.01 -0.01 0.00 -0.00 0.01 39 1 -0.04 0.05 0.02 -0.00 0.01 0.00 0.01 -0.00 0.00 40 8 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 41 1 -0.11 -0.29 0.09 -0.01 -0.02 0.01 -0.00 0.00 -0.00 42 1 0.10 -0.01 0.31 0.01 -0.00 0.02 0.00 -0.00 0.00 43 1 0.20 0.04 -0.22 -0.01 -0.02 -0.02 -0.00 -0.00 -0.01 44 1 0.15 -0.01 0.50 -0.01 0.01 0.02 -0.00 0.00 0.01 45 1 -0.22 -0.41 0.20 -0.00 -0.03 0.01 -0.00 -0.01 0.00 46 1 -0.00 0.00 0.00 0.10 0.17 -0.18 -0.08 -0.16 0.15 103 104 105 A A A Frequencies -- 1560.0200 1653.8380 1710.8515 Red. masses -- 1.1269 6.6372 8.7991 Frc consts -- 1.6159 10.6960 15.1744 IR Inten -- 15.0442 525.9191 463.3756 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 2 6 -0.00 -0.01 0.01 -0.01 -0.01 -0.00 0.01 0.01 0.01 3 6 -0.00 -0.00 0.00 0.03 0.02 0.01 -0.02 -0.01 -0.02 4 6 0.00 -0.00 -0.00 -0.02 -0.00 0.01 -0.01 0.01 0.00 5 6 -0.00 0.00 0.00 0.02 0.02 -0.01 0.00 0.02 -0.03 6 6 0.00 -0.00 0.00 -0.02 0.00 -0.00 -0.01 0.00 0.01 7 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 8 1 -0.00 -0.00 0.01 -0.01 0.00 0.00 -0.00 -0.00 0.01 9 1 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 10 1 -0.00 0.00 -0.01 -0.01 -0.01 -0.00 0.00 0.00 0.00 11 1 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.01 -0.05 -0.01 12 1 -0.00 -0.00 -0.00 0.05 0.07 0.04 0.02 0.05 0.02 13 1 0.01 -0.01 0.00 0.01 -0.03 -0.04 0.13 0.00 0.01 14 7 0.00 0.00 -0.00 0.01 -0.20 0.09 0.01 -0.24 0.11 15 6 -0.00 -0.00 0.00 0.11 0.30 -0.22 0.14 0.38 -0.28 16 6 0.00 -0.00 0.00 -0.03 -0.01 0.02 -0.03 -0.02 0.03 17 6 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 18 6 0.00 0.00 -0.00 -0.03 0.01 0.02 -0.02 0.01 0.02 19 1 0.01 -0.02 0.04 0.12 0.07 -0.28 0.10 0.03 -0.19 20 1 -0.03 -0.03 -0.01 0.29 0.11 -0.09 0.22 0.05 -0.09 21 1 0.00 0.01 0.02 -0.01 -0.03 -0.01 -0.01 -0.03 0.03 22 1 -0.02 -0.00 0.01 0.03 -0.00 -0.01 0.01 -0.01 -0.00 23 1 -0.00 0.01 0.00 0.06 -0.09 -0.06 0.07 -0.08 -0.06 24 1 -0.01 0.00 -0.00 0.22 -0.03 -0.03 0.23 -0.03 -0.05 25 8 0.00 -0.00 -0.00 -0.11 -0.05 0.09 -0.10 -0.10 0.11 26 1 -0.01 -0.00 -0.00 0.06 0.01 -0.01 0.00 0.00 0.02 27 1 -0.00 0.00 0.00 -0.04 -0.00 -0.00 0.04 -0.00 0.00 28 1 -0.00 0.02 -0.00 -0.01 -0.05 0.05 -0.01 0.03 -0.04 29 7 -0.00 0.03 -0.02 -0.05 0.03 -0.07 0.05 -0.04 0.08 30 6 -0.03 -0.04 -0.01 0.33 0.01 0.28 -0.36 -0.00 -0.32 31 6 0.01 0.00 0.01 -0.04 -0.02 -0.03 0.04 0.02 0.03 32 6 -0.01 -0.01 -0.00 -0.01 -0.00 -0.00 0.01 0.01 0.00 33 6 -0.03 0.02 -0.06 -0.03 -0.01 -0.02 0.02 0.01 0.01 34 1 0.47 -0.35 0.29 0.23 0.00 0.11 -0.16 -0.02 -0.07 35 1 -0.11 0.07 0.65 0.02 0.09 0.16 -0.02 -0.07 -0.09 36 1 0.10 0.00 -0.06 0.02 -0.00 -0.02 -0.00 -0.00 0.02 37 1 0.06 0.08 0.06 0.02 0.02 0.02 -0.01 -0.02 -0.01 38 1 0.00 0.04 -0.06 0.09 0.07 -0.00 -0.09 -0.07 -0.00 39 1 -0.04 0.06 0.01 0.09 0.13 0.09 -0.08 -0.12 -0.08 40 8 0.02 0.01 0.02 -0.16 -0.03 -0.14 0.20 0.02 0.16 41 1 0.04 0.06 -0.02 -0.01 0.02 -0.01 0.01 -0.02 0.01 42 1 -0.02 -0.01 -0.07 0.07 -0.06 0.02 -0.04 0.04 -0.02 43 1 0.03 0.07 0.09 -0.01 -0.01 0.00 0.00 0.01 0.01 44 1 0.04 -0.07 -0.14 -0.01 0.01 -0.01 0.01 -0.00 0.00 45 1 0.04 0.17 -0.07 0.00 0.00 -0.00 0.00 0.00 -0.00 46 1 -0.00 0.03 -0.00 0.09 -0.26 -0.07 -0.10 0.12 0.13 106 107 108 A A A Frequencies -- 2689.4257 3039.6721 3049.7732 Red. masses -- 1.0963 1.0730 1.0661 Frc consts -- 4.6720 5.8410 5.8422 IR Inten -- 2229.2313 20.5516 6.8864 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 2 6 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 0.02 -0.06 3 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.03 4 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 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 -0.01 0.01 7 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 8 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.00 9 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.01 0.03 10 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.03 -0.02 -0.01 11 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.07 0.06 -0.14 12 1 0.01 0.00 -0.00 0.01 -0.00 -0.00 -0.12 0.08 0.03 13 1 0.00 0.01 0.03 0.00 -0.00 0.00 -0.01 -0.01 0.02 14 7 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 15 6 -0.00 -0.01 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 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 19 1 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 20 1 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 25 8 -0.06 0.03 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 26 1 0.00 -0.00 -0.00 -0.00 -0.02 -0.01 0.00 -0.02 -0.01 27 1 -0.00 0.00 -0.00 0.00 0.02 -0.01 0.01 0.06 -0.05 28 1 -0.00 0.00 0.00 0.01 0.01 0.05 -0.06 -0.10 -0.37 29 7 0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 30 6 -0.02 -0.00 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 31 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 32 6 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 33 6 -0.00 -0.00 0.00 0.03 -0.00 -0.07 0.01 -0.00 -0.01 34 1 0.01 0.00 -0.00 -0.44 0.19 0.83 -0.07 0.03 0.13 35 1 -0.00 0.01 0.00 0.14 -0.12 0.01 0.00 -0.00 -0.00 36 1 0.00 -0.00 -0.00 -0.01 -0.02 -0.03 -0.00 -0.00 -0.00 37 1 -0.00 0.00 0.00 0.06 -0.02 -0.04 0.01 -0.00 -0.01 38 1 -0.00 0.00 0.01 -0.01 0.01 0.01 -0.00 0.00 0.00 39 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 40 8 0.01 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 41 1 0.00 -0.00 -0.00 -0.04 -0.04 -0.12 0.19 0.21 0.66 42 1 0.00 0.00 -0.00 0.03 0.05 -0.00 -0.27 -0.39 0.03 43 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 44 1 0.00 0.00 -0.00 -0.01 -0.01 0.00 0.04 0.05 -0.01 45 1 -0.00 0.00 0.00 0.00 0.01 0.01 -0.03 -0.04 -0.09 46 1 0.88 -0.41 -0.23 0.01 -0.00 -0.00 0.00 -0.00 -0.00 109 110 111 A A A Frequencies -- 3050.6726 3056.7499 3057.3333 Red. masses -- 1.0603 1.0655 1.0444 Frc consts -- 5.8138 5.8659 5.7517 IR Inten -- 7.3753 4.5894 20.5324 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.01 -0.00 0.01 0.00 0.00 -0.00 2 6 0.00 0.01 -0.02 0.01 0.02 -0.00 -0.00 -0.01 0.00 3 6 0.00 -0.00 -0.00 -0.01 -0.01 -0.05 0.00 0.01 0.02 4 6 -0.00 -0.00 0.01 -0.00 0.00 0.04 0.00 -0.00 -0.02 5 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 6 6 -0.01 0.05 -0.04 0.00 -0.00 0.00 -0.00 0.02 -0.02 7 6 0.01 -0.01 0.01 -0.01 0.01 -0.02 -0.03 0.01 -0.03 8 1 -0.02 -0.07 -0.01 0.05 0.17 0.02 0.10 0.38 0.05 9 1 0.09 0.06 -0.16 -0.11 -0.08 0.21 -0.22 -0.16 0.42 10 1 -0.17 0.11 0.04 0.23 -0.15 -0.05 0.48 -0.32 -0.10 11 1 -0.30 -0.25 0.57 0.03 0.03 -0.06 -0.13 -0.11 0.24 12 1 0.46 -0.32 -0.12 -0.03 0.02 0.01 0.14 -0.10 -0.04 13 1 0.01 0.02 -0.03 -0.00 -0.00 0.01 0.01 0.01 -0.03 14 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 15 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 16 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 17 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 18 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 19 1 0.03 0.03 0.02 -0.01 -0.01 -0.01 0.01 0.01 0.01 20 1 -0.01 0.01 -0.03 0.01 -0.01 0.01 -0.01 0.01 -0.02 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 -0.01 -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 8 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 26 1 0.00 -0.10 -0.06 0.00 -0.35 -0.20 -0.00 0.15 0.09 27 1 0.02 0.13 -0.11 0.05 0.32 -0.26 -0.02 -0.11 0.10 28 1 0.00 0.01 0.02 0.10 0.16 0.58 -0.04 -0.06 -0.23 29 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 30 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 31 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 32 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 33 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 34 1 -0.01 0.00 0.02 0.01 -0.01 -0.02 -0.01 0.00 0.01 35 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 36 1 -0.00 -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 -0.01 0.01 0.01 -0.01 0.01 0.00 39 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 41 1 0.05 0.05 0.17 0.01 0.01 0.03 -0.00 0.00 0.00 42 1 -0.09 -0.12 0.01 -0.14 -0.20 0.02 0.06 0.08 -0.01 43 1 0.00 -0.00 0.00 0.05 -0.06 0.04 -0.01 0.02 -0.01 44 1 0.02 0.02 -0.00 0.09 0.12 -0.02 -0.03 -0.04 0.01 45 1 -0.01 -0.01 -0.03 -0.04 -0.05 -0.12 0.01 0.01 0.03 46 1 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 112 113 114 A A A Frequencies -- 3058.5525 3059.8613 3065.0411 Red. masses -- 1.0707 1.0395 1.0681 Frc consts -- 5.9012 5.7341 5.9120 IR Inten -- 6.3009 10.3004 28.3003 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.03 -0.01 -0.03 0.01 -0.01 -0.01 2 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.02 -0.02 3 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.04 4 6 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.01 -0.00 -0.05 5 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 6 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 7 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 8 1 -0.00 -0.01 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 9 1 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.00 -0.01 10 1 -0.01 0.01 0.00 0.02 -0.01 -0.00 -0.01 0.01 0.00 11 1 0.00 0.00 -0.00 0.01 0.01 -0.02 -0.01 -0.01 0.02 12 1 -0.00 0.00 0.00 -0.02 0.01 0.00 0.03 -0.02 -0.01 13 1 0.00 0.00 -0.00 -0.01 -0.01 0.01 0.02 0.02 -0.04 14 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 15 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 16 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 17 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 18 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 19 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.01 20 1 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.01 0.01 -0.02 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 -0.01 -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 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 26 1 -0.00 0.01 0.01 0.00 -0.17 -0.10 -0.01 0.40 0.23 27 1 -0.00 -0.01 0.01 0.03 0.18 -0.15 -0.06 -0.39 0.32 28 1 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.09 0.15 0.54 29 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 30 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 31 6 0.04 -0.06 -0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 32 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 33 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 34 1 0.01 -0.01 -0.02 0.01 -0.00 -0.01 -0.01 0.01 0.03 35 1 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 36 1 -0.01 -0.02 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 37 1 0.06 -0.02 -0.04 -0.00 0.00 0.00 0.00 -0.00 -0.00 38 1 -0.56 0.64 0.44 -0.01 0.01 0.01 0.01 -0.01 -0.01 39 1 0.08 0.09 -0.23 0.00 0.00 -0.01 -0.00 -0.00 0.00 40 8 -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 0.01 0.01 0.03 0.06 0.06 0.18 42 1 0.00 0.01 -0.00 -0.04 -0.07 0.01 -0.19 -0.28 0.03 43 1 0.00 -0.00 0.00 -0.24 0.33 -0.22 -0.07 0.09 -0.06 44 1 0.00 0.01 -0.00 -0.31 -0.42 0.06 -0.05 -0.07 0.01 45 1 -0.00 -0.00 -0.01 0.18 0.22 0.56 0.04 0.05 0.12 46 1 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 115 116 117 A A A Frequencies -- 3067.4435 3081.6498 3084.7800 Red. masses -- 1.0703 1.0991 1.1017 Frc consts -- 5.9333 6.1499 6.1765 IR Inten -- 1.5916 10.4448 8.7065 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 0.02 0.01 2 6 0.00 0.00 -0.00 -0.01 -0.01 -0.01 -0.04 -0.06 -0.04 3 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.02 4 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.02 0.00 5 6 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 6 6 -0.00 0.00 -0.00 -0.07 0.02 0.05 0.01 -0.00 -0.01 7 6 -0.00 -0.00 -0.00 0.02 -0.00 -0.02 -0.00 0.00 0.00 8 1 0.00 0.01 0.00 0.02 0.04 0.00 -0.00 -0.01 -0.00 9 1 -0.00 -0.00 0.00 -0.09 -0.08 0.18 0.01 0.01 -0.02 10 1 0.00 -0.00 -0.00 -0.13 0.09 0.03 0.02 -0.01 -0.00 11 1 -0.00 -0.00 0.00 0.22 0.21 -0.45 -0.02 -0.02 0.04 12 1 0.00 -0.00 -0.00 0.58 -0.42 -0.14 -0.08 0.05 0.02 13 1 0.00 0.00 -0.00 -0.03 -0.04 0.08 0.01 0.01 -0.03 14 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 15 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 16 6 -0.05 0.02 -0.05 -0.00 0.00 -0.00 -0.00 0.00 -0.00 17 6 0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 18 6 -0.00 -0.00 -0.00 0.00 0.02 -0.00 -0.00 -0.00 0.00 19 1 0.01 0.01 0.01 -0.12 -0.13 -0.09 0.03 0.03 0.02 20 1 0.00 -0.00 0.00 0.06 -0.05 0.11 -0.01 0.01 -0.03 21 1 -0.02 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 22 1 -0.03 -0.04 -0.07 -0.00 -0.00 -0.00 0.00 0.00 -0.00 23 1 0.67 0.06 0.68 0.00 0.00 0.00 0.00 -0.00 0.00 24 1 -0.05 -0.26 -0.07 -0.00 -0.00 -0.00 0.00 0.00 0.00 25 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 1 -0.00 0.01 0.00 -0.00 0.04 0.02 0.00 -0.14 -0.09 27 1 -0.00 -0.00 0.00 0.00 0.02 -0.02 -0.01 -0.08 0.07 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.06 0.23 29 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 31 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 32 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 33 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 34 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 0.02 35 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 37 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.03 -0.01 -0.02 38 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 39 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 40 8 -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 0.02 0.02 0.08 0.15 0.15 0.54 42 1 -0.00 -0.00 0.00 0.06 0.09 -0.01 0.38 0.56 -0.07 43 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.03 -0.01 44 1 -0.00 -0.00 0.00 -0.02 -0.02 0.00 -0.13 -0.17 0.03 45 1 0.00 0.00 0.00 -0.01 -0.01 -0.02 -0.04 -0.05 -0.14 46 1 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 118 119 120 A A A Frequencies -- 3091.0963 3094.2235 3099.3740 Red. masses -- 1.0627 1.0647 1.0673 Frc consts -- 5.9826 6.0062 6.0408 IR Inten -- 10.7511 13.4614 8.2050 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 0.01 -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 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 7 6 0.01 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 8 1 0.01 0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 9 1 -0.04 -0.03 0.08 0.00 0.00 -0.00 -0.00 -0.00 0.01 10 1 -0.06 0.04 0.01 0.00 -0.00 -0.00 -0.01 0.00 0.00 11 1 0.08 0.07 -0.15 -0.00 -0.00 0.00 0.00 0.00 -0.01 12 1 0.10 -0.07 -0.02 -0.00 0.00 0.00 0.01 -0.01 -0.00 13 1 -0.01 -0.01 0.03 -0.00 -0.00 0.00 0.00 0.00 -0.01 14 7 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 15 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 16 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 17 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.03 -0.07 18 6 -0.02 -0.06 0.01 -0.00 0.00 -0.00 0.01 0.00 0.01 19 1 0.47 0.52 0.35 0.00 0.00 0.00 -0.04 -0.05 -0.03 20 1 -0.24 0.21 -0.45 0.00 -0.00 0.00 -0.05 0.05 -0.10 21 1 -0.04 -0.01 0.01 0.00 0.00 -0.00 -0.40 -0.06 0.03 22 1 -0.01 -0.01 -0.03 -0.00 -0.00 -0.00 0.33 0.36 0.73 23 1 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.03 0.00 0.03 24 1 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 -0.12 -0.03 25 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 26 1 0.00 -0.04 -0.03 -0.00 0.01 0.01 0.00 -0.05 -0.03 27 1 -0.00 -0.01 0.01 0.00 0.01 -0.01 -0.01 -0.04 0.03 28 1 -0.00 -0.00 -0.02 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 29 7 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 30 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 31 6 0.00 -0.00 -0.00 0.00 0.01 -0.01 0.00 0.00 -0.00 32 6 -0.00 -0.00 -0.00 -0.07 -0.01 0.01 -0.00 -0.00 0.00 33 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 34 1 0.00 -0.00 -0.00 0.02 -0.01 -0.03 -0.00 0.00 0.00 35 1 0.00 -0.00 0.00 -0.07 0.06 -0.01 -0.00 0.00 -0.00 36 1 0.00 0.00 0.00 0.11 0.32 0.31 0.00 0.00 0.00 37 1 0.00 -0.00 -0.00 0.69 -0.20 -0.49 0.00 -0.00 -0.00 38 1 -0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 -0.00 -0.00 39 1 0.00 0.00 -0.00 -0.04 -0.05 0.11 -0.00 -0.00 0.00 40 8 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 41 1 -0.00 -0.00 -0.02 -0.01 -0.01 -0.03 -0.00 -0.00 -0.01 42 1 -0.01 -0.02 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 43 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 44 1 0.00 0.01 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 45 1 0.00 0.00 0.01 0.01 0.01 0.02 0.00 0.00 0.00 46 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 121 122 123 A A A Frequencies -- 3101.7079 3119.9680 3124.4603 Red. masses -- 1.1037 1.1021 1.1022 Frc consts -- 6.2564 6.3208 6.3397 IR Inten -- 21.0872 40.4073 36.8257 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.05 -0.05 -0.05 2 6 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.01 -0.02 -0.01 3 6 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 6 -0.01 -0.09 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 5 6 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.00 -0.00 0.00 6 6 0.00 -0.00 -0.00 -0.02 0.01 0.02 0.00 -0.00 -0.00 7 6 -0.00 0.00 0.00 -0.06 0.02 0.05 0.00 -0.00 -0.00 8 1 -0.00 -0.01 -0.00 -0.06 -0.14 -0.01 0.00 0.00 -0.00 9 1 0.02 0.01 -0.03 0.27 0.23 -0.54 -0.01 -0.01 0.02 10 1 0.02 -0.02 -0.00 0.55 -0.37 -0.10 -0.02 0.01 0.00 11 1 -0.00 -0.00 0.01 0.07 0.07 -0.15 -0.00 -0.00 0.01 12 1 -0.05 0.04 0.01 0.18 -0.13 -0.04 -0.01 0.01 0.00 13 1 -0.03 -0.03 0.07 -0.03 -0.04 0.09 0.00 0.00 -0.01 14 7 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 15 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 16 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 17 6 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 18 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 19 1 0.04 0.04 0.03 0.01 0.01 0.01 0.00 0.00 0.00 20 1 -0.02 0.01 -0.03 -0.02 0.02 -0.05 0.00 -0.00 0.00 21 1 -0.04 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 22 1 0.03 0.03 0.06 -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 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 25 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 1 -0.02 0.60 0.37 0.00 -0.02 -0.01 -0.00 0.03 0.02 27 1 0.08 0.48 -0.43 -0.00 -0.02 0.02 0.00 0.03 -0.02 28 1 0.01 0.02 0.08 -0.00 -0.00 -0.00 0.01 0.01 0.04 29 7 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 30 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 31 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 32 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 33 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 34 1 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.02 35 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.05 0.05 -0.01 36 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 37 1 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 38 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 39 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 40 8 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 41 1 0.02 0.02 0.06 0.00 0.00 0.00 0.04 0.05 0.17 42 1 0.08 0.12 -0.01 0.00 0.00 0.00 0.12 0.17 -0.02 43 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.06 -0.11 0.05 44 1 -0.04 -0.05 0.01 0.02 0.02 -0.00 0.39 0.52 -0.10 45 1 -0.02 -0.02 -0.06 0.01 0.01 0.03 0.17 0.22 0.61 46 1 -0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 124 125 126 A A A Frequencies -- 3132.9318 3137.1131 3138.1405 Red. masses -- 1.0937 1.1020 1.1056 Frc consts -- 6.3249 6.3901 6.4149 IR Inten -- 1.2393 20.7659 6.5028 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.02 -0.07 0.06 0.00 -0.00 0.00 2 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 3 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 4 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 5 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 6 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 7 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.03 0.01 8 1 0.00 0.00 0.00 -0.01 -0.02 -0.00 0.09 0.33 0.05 9 1 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.08 0.05 -0.15 10 1 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.05 0.02 0.01 11 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.01 -0.02 12 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 13 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.03 14 7 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 15 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.00 18 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.05 -0.00 -0.07 19 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.28 0.33 0.20 20 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.31 -0.30 0.59 21 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.28 -0.04 0.03 22 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.01 23 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -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 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 1 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 27 1 0.00 0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.02 0.02 28 1 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 29 7 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 30 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 31 6 0.03 0.02 -0.08 -0.00 0.00 0.00 0.00 0.00 -0.00 32 6 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 33 6 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 34 1 0.01 -0.00 -0.01 -0.00 0.00 0.01 -0.00 0.00 0.00 35 1 0.00 -0.00 0.00 -0.06 0.05 -0.01 0.00 -0.00 0.00 36 1 -0.07 -0.18 -0.17 -0.01 -0.02 -0.02 -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 -0.13 0.16 0.09 0.00 -0.00 -0.00 -0.00 0.00 0.00 39 1 -0.27 -0.37 0.82 0.00 0.00 -0.00 -0.00 -0.00 0.00 40 8 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 -0.01 -0.01 -0.04 0.00 0.00 0.00 42 1 0.00 0.00 -0.00 0.04 0.05 -0.01 -0.00 -0.00 0.00 43 1 0.00 -0.00 0.00 -0.45 0.61 -0.39 -0.00 0.00 -0.00 44 1 0.00 0.00 -0.00 0.26 0.33 -0.04 0.00 0.00 -0.00 45 1 0.00 0.00 0.01 -0.07 -0.10 -0.23 -0.00 -0.00 -0.00 46 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 127 128 129 A A A Frequencies -- 3138.7538 3142.8600 3143.0869 Red. masses -- 1.1006 1.0889 1.0932 Frc consts -- 6.3884 6.3370 6.3631 IR Inten -- 14.0538 3.4011 2.8389 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 0.01 -0.00 -0.00 -0.00 0.00 5 6 0.01 0.01 -0.02 0.02 0.03 -0.06 -0.01 -0.01 0.03 6 6 0.00 -0.00 0.00 0.01 0.00 -0.01 -0.00 -0.00 0.00 7 6 -0.02 -0.08 0.01 0.01 0.02 -0.01 -0.00 -0.01 0.00 8 1 0.21 0.74 0.12 -0.06 -0.21 -0.03 0.03 0.10 0.02 9 1 0.14 0.10 -0.28 -0.06 -0.05 0.13 0.03 0.02 -0.07 10 1 -0.17 0.10 0.04 0.02 -0.01 -0.00 -0.01 0.00 0.00 11 1 0.00 0.00 -0.01 -0.05 -0.05 0.10 0.03 0.03 -0.05 12 1 -0.04 0.03 0.01 -0.03 0.02 0.01 0.02 -0.01 -0.00 13 1 -0.11 -0.12 0.26 -0.28 -0.31 0.70 0.15 0.17 -0.38 14 7 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 15 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 16 6 -0.00 -0.00 -0.00 -0.01 -0.04 -0.01 -0.02 -0.07 -0.03 17 6 -0.01 -0.00 0.00 0.01 0.00 -0.00 0.01 0.00 -0.00 18 6 0.02 0.00 0.03 -0.00 0.00 -0.00 0.01 0.00 0.01 19 1 -0.12 -0.14 -0.09 0.00 0.01 0.00 -0.04 -0.04 -0.03 20 1 -0.13 0.12 -0.24 0.02 -0.02 0.04 -0.03 0.03 -0.06 21 1 0.12 0.02 -0.01 -0.12 -0.02 0.01 -0.17 -0.02 0.02 22 1 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.01 0.00 0.01 23 1 0.01 0.00 0.01 0.08 -0.00 0.08 0.16 -0.00 0.15 24 1 0.00 0.01 0.00 0.06 0.43 0.10 0.11 0.80 0.18 25 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 26 1 0.00 -0.01 -0.00 0.00 -0.03 -0.02 -0.00 0.01 0.01 27 1 -0.00 -0.01 0.01 -0.01 -0.06 0.05 0.00 0.03 -0.03 28 1 0.00 0.00 0.01 0.00 0.01 0.03 -0.00 -0.00 -0.01 29 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 30 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 32 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 33 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 34 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 35 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 37 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 38 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 40 8 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 42 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 43 1 -0.01 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 44 1 0.01 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 45 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 46 1 -0.00 0.00 0.00 -0.01 0.01 0.01 0.01 -0.00 -0.00 130 131 132 A A A Frequencies -- 3147.2898 3155.1980 3161.2192 Red. masses -- 1.0980 1.0989 1.1044 Frc consts -- 6.4082 6.4457 6.5026 IR Inten -- 10.3193 12.6581 5.1744 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 2 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 3 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 4 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 5 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 6 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 7 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 8 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 9 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 11 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 12 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 13 1 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 14 7 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 15 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 16 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 17 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.08 -0.02 -0.02 18 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.02 -0.00 -0.02 19 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.11 0.14 0.08 20 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.08 -0.08 0.15 21 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.82 0.11 -0.10 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.18 0.36 23 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.07 0.00 0.07 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.17 0.04 25 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 26 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 27 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 28 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 29 7 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 30 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 31 6 0.01 -0.00 -0.02 -0.01 -0.00 0.01 0.00 0.00 -0.00 32 6 0.01 -0.05 -0.05 -0.01 0.03 0.04 0.00 -0.00 -0.00 33 6 -0.04 0.03 -0.00 -0.05 0.05 0.00 0.00 -0.00 -0.00 34 1 0.02 -0.00 -0.04 0.07 -0.02 -0.15 -0.00 0.00 0.00 35 1 0.42 -0.40 0.08 0.56 -0.53 0.11 -0.00 0.00 -0.00 36 1 0.19 0.49 0.47 -0.13 -0.32 -0.31 0.00 0.00 0.00 37 1 -0.26 0.07 0.18 0.27 -0.07 -0.18 -0.00 0.00 0.00 38 1 -0.06 0.07 0.04 0.04 -0.05 -0.03 -0.00 0.00 0.00 39 1 -0.05 -0.07 0.14 0.03 0.04 -0.10 -0.00 -0.00 0.00 40 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 41 1 0.01 0.01 0.03 0.01 0.01 0.03 0.00 0.00 0.00 42 1 0.01 0.01 -0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00 43 1 -0.02 0.03 -0.02 -0.02 0.03 -0.02 -0.00 0.00 -0.00 44 1 0.04 0.05 -0.01 0.04 0.05 -0.01 -0.00 -0.00 0.00 45 1 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 46 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 7 and mass 14.00307 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 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 8 and mass 15.99491 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 7 and mass 14.00307 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 6 and mass 12.00000 Atom 33 has atomic number 6 and mass 12.00000 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 8 and mass 15.99491 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 1 and mass 1.00783 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 1 and mass 1.00783 Atom 46 has atomic number 1 and mass 1.00783 Molecular mass: 267.20725 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3387.366004 7034.287870 8779.533634 X 0.999994 0.001847 0.002857 Y -0.001906 0.999779 0.020915 Z -0.002818 -0.020921 0.999777 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02557 0.01231 0.00987 Rotational constants (GHZ): 0.53279 0.25656 0.20556 Zero-point vibrational energy 1094072.6 (Joules/Mol) 261.48962 (Kcal/Mol) Warning -- explicit consideration of 29 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 34.11 68.05 98.50 118.11 133.91 (Kelvin) 146.28 175.94 199.59 223.40 243.33 251.46 262.68 270.57 285.23 316.18 340.93 366.48 380.87 401.86 481.57 522.18 566.28 600.89 641.53 740.79 780.92 798.06 840.17 860.79 895.41 936.52 939.72 955.57 1056.77 1074.60 1160.92 1173.96 1225.71 1250.93 1258.59 1308.72 1315.29 1322.24 1358.92 1364.13 1374.07 1405.60 1447.96 1464.03 1478.46 1488.40 1495.44 1498.15 1520.30 1543.35 1582.62 1589.33 1594.29 1597.39 1621.04 1683.26 1719.63 1729.46 1739.61 1763.15 1783.17 1791.77 1807.09 1816.90 1819.53 1856.05 1881.01 1893.88 1903.65 1913.55 1918.86 1926.42 1944.07 1950.91 1969.38 1980.75 1990.21 2013.51 2028.60 2041.14 2086.42 2087.63 2124.56 2131.20 2151.68 2156.15 2177.79 2186.20 2189.67 2191.05 2197.36 2199.11 2200.73 2203.54 2206.22 2218.24 2232.20 2244.52 2379.50 2461.53 3869.48 4373.41 4387.94 4389.24 4397.98 4398.82 4400.57 4402.46 4409.91 4413.37 4433.81 4438.31 4447.40 4451.90 4459.31 4462.67 4488.94 4495.40 4507.59 4513.61 4515.08 4515.97 4521.87 4522.20 4528.25 4539.63 4548.29 Zero-point correction= 0.416710 (Hartree/Particle) Thermal correction to Energy= 0.436362 Thermal correction to Enthalpy= 0.437306 Thermal correction to Gibbs Free Energy= 0.368604 Sum of electronic and zero-point Energies= -847.230861 Sum of electronic and thermal Energies= -847.211209 Sum of electronic and thermal Enthalpies= -847.210265 Sum of electronic and thermal Free Energies= -847.278967 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 273.821 75.170 144.595 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.648 Rotational 0.889 2.981 33.703 Vibrational 272.044 69.208 68.245 Vibration 1 0.593 1.985 6.297 Vibration 2 0.595 1.979 4.927 Vibration 3 0.598 1.969 4.197 Vibration 4 0.600 1.961 3.840 Vibration 5 0.602 1.954 3.594 Vibration 6 0.604 1.948 3.422 Vibration 7 0.610 1.931 3.064 Vibration 8 0.614 1.915 2.821 Vibration 9 0.620 1.897 2.607 Vibration 10 0.625 1.880 2.445 Vibration 11 0.627 1.873 2.384 Vibration 12 0.630 1.864 2.302 Vibration 13 0.633 1.856 2.247 Vibration 14 0.637 1.842 2.149 Vibration 15 0.647 1.811 1.961 Vibration 16 0.656 1.784 1.826 Vibration 17 0.665 1.755 1.698 Vibration 18 0.671 1.738 1.630 Vibration 19 0.680 1.712 1.538 Vibration 20 0.716 1.606 1.237 Vibration 21 0.737 1.549 1.110 Vibration 22 0.761 1.484 0.987 Vibration 23 0.781 1.432 0.900 Vibration 24 0.805 1.370 0.808 Vibration 25 0.870 1.217 0.622 Vibration 26 0.898 1.156 0.559 Vibration 27 0.910 1.129 0.535 Vibration 28 0.941 1.066 0.478 Vibration 29 0.956 1.035 0.453 Q Log10(Q) Ln(Q) Total Bot 0.284440-169 -169.546009 -390.394114 Total V=0 0.134038D+23 22.127226 50.949822 Vib (Bot) 0.319994-184 -184.494858 -424.815110 Vib (Bot) 1 0.873649D+01 0.941337 2.167509 Vib (Bot) 2 0.437169D+01 0.640649 1.475150 Vib (Bot) 3 0.301305D+01 0.479006 1.102952 Vib (Bot) 4 0.250795D+01 0.399319 0.919465 Vib (Bot) 5 0.220788D+01 0.343975 0.792032 Vib (Bot) 6 0.201790D+01 0.304900 0.702059 Vib (Bot) 7 0.167032D+01 0.222799 0.513014 Vib (Bot) 8 0.146626D+01 0.166211 0.382716 Vib (Bot) 9 0.130386D+01 0.115232 0.265332 Vib (Bot) 10 0.119196D+01 0.076262 0.175599 Vib (Bot) 11 0.115124D+01 0.061168 0.140844 Vib (Bot) 12 0.109913D+01 0.041050 0.094522 Vib (Bot) 13 0.106501D+01 0.027353 0.062984 Vib (Bot) 14 0.100648D+01 0.002803 0.006455 Vib (Bot) 15 0.900192D+00 -0.045665 -0.105147 Vib (Bot) 16 0.828630D+00 -0.081640 -0.187982 Vib (Bot) 17 0.764496D+00 -0.116625 -0.268538 Vib (Bot) 18 0.732022D+00 -0.135476 -0.311945 Vib (Bot) 19 0.688609D+00 -0.162027 -0.373082 Vib (Bot) 20 0.556614D+00 -0.254446 -0.585883 Vib (Bot) 21 0.504035D+00 -0.297539 -0.685109 Vib (Bot) 22 0.454967D+00 -0.342021 -0.787531 Vib (Bot) 23 0.421193D+00 -0.375519 -0.864665 Vib (Bot) 24 0.385881D+00 -0.413547 -0.952226 Vib (Bot) 25 0.314974D+00 -0.501725 -1.155265 Vib (Bot) 26 0.291136D+00 -0.535904 -1.233966 Vib (Bot) 27 0.281654D+00 -0.550284 -1.267075 Vib (Bot) 28 0.259917D+00 -0.585165 -1.347392 Vib (Bot) 29 0.250025D+00 -0.602017 -1.386196 Vib (V=0) 0.150792D+08 7.178378 16.528826 Vib (V=0) 1 0.925079D+01 0.966179 2.224709 Vib (V=0) 2 0.490019D+01 0.690213 1.589274 Vib (V=0) 3 0.355425D+01 0.550748 1.268145 Vib (V=0) 4 0.305730D+01 0.485339 1.117534 Vib (V=0) 5 0.276379D+01 0.441504 1.016601 Vib (V=0) 6 0.257893D+01 0.411439 0.947373 Vib (V=0) 7 0.224355D+01 0.350935 0.808059 Vib (V=0) 8 0.204917D+01 0.311578 0.717434 Vib (V=0) 9 0.189645D+01 0.277940 0.639981 Vib (V=0) 10 0.179258D+01 0.253479 0.583657 Vib (V=0) 11 0.175514D+01 0.244311 0.562546 Vib (V=0) 12 0.170752D+01 0.232365 0.535039 Vib (V=0) 13 0.167654D+01 0.224414 0.516732 Vib (V=0) 14 0.162383D+01 0.210541 0.484788 Vib (V=0) 15 0.152973D+01 0.184615 0.425092 Vib (V=0) 16 0.146779D+01 0.166665 0.383761 Vib (V=0) 17 0.141348D+01 0.150291 0.346058 Vib (V=0) 18 0.138649D+01 0.141915 0.326772 Vib (V=0) 19 0.135099D+01 0.130652 0.300837 Vib (V=0) 20 0.124821D+01 0.096288 0.221711 Vib (V=0) 21 0.120997D+01 0.082773 0.190592 Vib (V=0) 22 0.117601D+01 0.070412 0.162131 Vib (V=0) 23 0.115376D+01 0.062116 0.143027 Vib (V=0) 24 0.113159D+01 0.053689 0.123622 Vib (V=0) 25 0.109094D+01 0.037800 0.087039 Vib (V=0) 26 0.107858D+01 0.032854 0.075650 Vib (V=0) 27 0.107387D+01 0.030953 0.071271 Vib (V=0) 28 0.106352D+01 0.026746 0.061586 Vib (V=0) 29 0.105903D+01 0.024907 0.057351 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.171683D+09 8.234726 18.961158 Rotational 0.517753D+07 6.714122 15.459838 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002718 0.000000518 -0.000000245 2 6 -0.000001272 0.000001984 -0.000001503 3 6 -0.000028734 -0.000000787 0.000008787 4 6 0.000038209 -0.000004658 -0.000013305 5 6 0.000010056 -0.000001251 0.000041185 6 6 -0.000004607 -0.000009845 -0.000003615 7 6 -0.000001518 -0.000001460 -0.000002599 8 1 0.000001136 -0.000001060 0.000000769 9 1 0.000000011 0.000000923 0.000000934 10 1 -0.000000343 -0.000000174 -0.000000776 11 1 -0.000001238 -0.000002261 -0.000001811 12 1 -0.000000725 -0.000001381 -0.000000128 13 1 -0.000004167 -0.000010408 0.000012176 14 7 -0.000036365 0.000029143 0.000008294 15 6 0.000037539 -0.000010605 -0.000042714 16 6 -0.000012434 0.000005948 0.000016509 17 6 0.000005982 0.000000813 -0.000002042 18 6 0.000001974 -0.000011547 -0.000009591 19 1 -0.000003602 0.000002104 0.000003082 20 1 -0.000000204 0.000003884 0.000002068 21 1 -0.000001768 -0.000000580 0.000001614 22 1 -0.000000836 0.000000405 0.000001330 23 1 -0.000003685 0.000000474 0.000002472 24 1 -0.000000718 0.000000413 -0.000002643 25 8 -0.000034531 0.000022740 0.000084799 26 1 0.000002508 -0.000003000 -0.000011427 27 1 0.000000319 -0.000006973 0.000004710 28 1 -0.000004068 -0.000002063 -0.000000952 29 7 0.000017660 0.000035120 0.000011262 30 6 -0.000048697 -0.000002097 -0.000044005 31 6 0.000003513 -0.000003767 0.000009564 32 6 0.000006374 -0.000000058 -0.000007258 33 6 -0.000004269 -0.000015795 0.000004455 34 1 -0.000000709 -0.000001319 0.000000693 35 1 0.000000692 -0.000000627 -0.000003038 36 1 0.000001359 -0.000000343 0.000003356 37 1 -0.000001103 0.000001962 -0.000002231 38 1 0.000001652 0.000000226 -0.000002318 39 1 -0.000000925 -0.000002907 -0.000000134 40 8 0.000022569 0.000037625 0.000023806 41 1 0.000001578 -0.000002015 -0.000000310 42 1 -0.000000087 -0.000001564 0.000000432 43 1 0.000000308 -0.000000891 -0.000001174 44 1 0.000000451 -0.000001643 -0.000001094 45 1 0.000001099 -0.000000650 0.000000492 46 1 0.000038900 -0.000042554 -0.000087876 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087876 RMS 0.000017119 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000053144 RMS 0.000007555 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 --- 0.00023 0.00109 0.00144 0.00168 0.00190 Eigenvalues --- 0.00209 0.00406 0.00485 0.00599 0.00661 Eigenvalues --- 0.00767 0.00797 0.00939 0.01058 0.01322 Eigenvalues --- 0.01745 0.02029 0.02159 0.02714 0.02763 Eigenvalues --- 0.03060 0.03633 0.03716 0.03793 0.03883 Eigenvalues --- 0.03937 0.03991 0.04028 0.04163 0.04231 Eigenvalues --- 0.04233 0.04252 0.04488 0.04578 0.04601 Eigenvalues --- 0.04609 0.04633 0.04759 0.04793 0.04807 Eigenvalues --- 0.04812 0.05262 0.05470 0.05633 0.05703 Eigenvalues --- 0.05727 0.05916 0.06199 0.06385 0.06894 Eigenvalues --- 0.06911 0.07229 0.07436 0.07521 0.07568 Eigenvalues --- 0.07577 0.07934 0.08127 0.08840 0.09304 Eigenvalues --- 0.09501 0.10121 0.10156 0.10867 0.11174 Eigenvalues --- 0.11464 0.12682 0.12690 0.13632 0.14182 Eigenvalues --- 0.14636 0.16008 0.16275 0.16401 0.17327 Eigenvalues --- 0.17916 0.19119 0.20534 0.20818 0.20981 Eigenvalues --- 0.21196 0.21476 0.22262 0.22952 0.23633 Eigenvalues --- 0.24056 0.24594 0.25166 0.25480 0.25860 Eigenvalues --- 0.26368 0.27012 0.27479 0.29014 0.29365 Eigenvalues --- 0.30022 0.30079 0.30820 0.30901 0.31428 Eigenvalues --- 0.32539 0.33101 0.33114 0.33197 0.33324 Eigenvalues --- 0.33450 0.33544 0.33743 0.33824 0.33921 Eigenvalues --- 0.33936 0.33957 0.33993 0.34060 0.34120 Eigenvalues --- 0.34185 0.34215 0.34286 0.34609 0.34827 Eigenvalues --- 0.34945 0.34953 0.34996 0.35019 0.35043 Eigenvalues --- 0.35258 0.35338 0.35839 0.41769 0.49308 Eigenvalues --- 0.60929 0.69532 Angle between quadratic step and forces= 73.92 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00297593 RMS(Int)= 0.00000201 Iteration 2 RMS(Cart)= 0.00000386 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89658 -0.00000 0.00000 0.00001 0.00001 2.89659 R2 2.06778 0.00000 0.00000 0.00000 0.00000 2.06778 R3 2.06931 -0.00000 0.00000 -0.00001 -0.00001 2.06931 R4 2.07119 0.00000 0.00000 0.00000 0.00000 2.07120 R5 2.90455 -0.00000 0.00000 -0.00002 -0.00002 2.90453 R6 2.07453 -0.00000 0.00000 -0.00001 -0.00001 2.07452 R7 2.07259 0.00000 0.00000 0.00001 0.00001 2.07260 R8 2.95098 0.00000 0.00000 0.00003 0.00003 2.95101 R9 2.07219 -0.00000 0.00000 0.00002 0.00002 2.07221 R10 2.79655 0.00003 0.00000 0.00006 0.00006 2.79661 R11 2.93534 -0.00000 0.00000 -0.00017 -0.00017 2.93516 R12 2.07036 -0.00000 0.00000 -0.00004 -0.00004 2.07033 R13 2.07143 0.00000 0.00000 0.00003 0.00003 2.07145 R14 2.90520 0.00001 0.00000 -0.00001 -0.00001 2.90519 R15 2.06006 -0.00001 0.00000 0.00004 0.00004 2.06011 R16 2.80785 -0.00001 0.00000 -0.00006 -0.00006 2.80779 R17 2.89484 -0.00000 0.00000 0.00002 0.00002 2.89485 R18 2.07444 -0.00000 0.00000 -0.00001 -0.00001 2.07443 R19 2.07360 0.00000 0.00000 0.00000 0.00000 2.07360 R20 2.06730 0.00000 0.00000 0.00000 0.00000 2.06730 R21 2.07078 -0.00000 0.00000 -0.00000 -0.00000 2.07078 R22 2.07159 -0.00000 0.00000 -0.00000 -0.00000 2.07159 R23 2.49216 0.00002 0.00000 0.00006 0.00006 2.49222 R24 2.80924 -0.00001 0.00000 -0.00007 -0.00007 2.80918 R25 2.83740 0.00001 0.00000 0.00005 0.00005 2.83745 R26 2.43538 -0.00001 0.00000 -0.00014 -0.00014 2.43524 R27 2.91169 -0.00000 0.00000 -0.00004 -0.00004 2.91165 R28 2.07516 -0.00000 0.00000 -0.00000 -0.00000 2.07516 R29 2.06459 0.00000 0.00000 0.00000 0.00000 2.06459 R30 2.91368 -0.00000 0.00000 0.00004 0.00004 2.91372 R31 2.06204 0.00000 0.00000 0.00000 0.00000 2.06205 R32 2.06692 -0.00000 0.00000 -0.00000 -0.00000 2.06692 R33 2.06755 -0.00000 0.00000 -0.00000 -0.00000 2.06754 R34 2.06513 0.00000 0.00000 0.00001 0.00001 2.06513 R35 1.94430 0.00005 0.00000 0.00026 0.00026 1.94456 R36 2.54447 -0.00000 0.00000 -0.00005 -0.00005 2.54441 R37 2.79044 -0.00001 0.00000 -0.00004 -0.00004 2.79040 R38 2.86353 -0.00001 0.00000 -0.00007 -0.00007 2.86346 R39 2.36501 0.00003 0.00000 -0.00001 -0.00001 2.36500 R40 2.90624 -0.00000 0.00000 0.00003 0.00003 2.90628 R41 2.07567 -0.00000 0.00000 -0.00002 -0.00002 2.07565 R42 2.06575 0.00000 0.00000 0.00001 0.00001 2.06576 R43 2.91512 0.00001 0.00000 0.00009 0.00009 2.91521 R44 2.06333 -0.00000 0.00000 -0.00000 -0.00000 2.06333 R45 2.06749 0.00000 0.00000 -0.00000 -0.00000 2.06749 R46 2.07637 -0.00000 0.00000 -0.00001 -0.00001 2.07636 R47 2.06062 0.00000 0.00000 -0.00000 -0.00000 2.06062 R48 2.88846 -0.00001 0.00000 -0.00085 -0.00085 2.88762 A1 1.92818 0.00000 0.00000 0.00001 0.00001 1.92819 A2 1.96596 0.00000 0.00000 0.00006 0.00006 1.96602 A3 1.93478 -0.00000 0.00000 -0.00004 -0.00004 1.93474 A4 1.87822 -0.00000 0.00000 -0.00001 -0.00001 1.87821 A5 1.87959 0.00000 0.00000 -0.00001 -0.00001 1.87958 A6 1.87374 -0.00000 0.00000 -0.00002 -0.00002 1.87373 A7 1.99234 -0.00000 0.00000 0.00003 0.00003 1.99237 A8 1.93755 0.00000 0.00000 0.00005 0.00005 1.93760 A9 1.89764 -0.00000 0.00000 -0.00006 -0.00006 1.89757 A10 1.92389 -0.00000 0.00000 -0.00001 -0.00001 1.92387 A11 1.86155 0.00000 0.00000 0.00001 0.00001 1.86156 A12 1.84302 -0.00000 0.00000 -0.00002 -0.00002 1.84300 A13 1.97732 0.00001 0.00000 0.00012 0.00012 1.97744 A14 1.87175 -0.00000 0.00000 -0.00004 -0.00004 1.87171 A15 1.95854 -0.00001 0.00000 0.00012 0.00012 1.95866 A16 1.88632 -0.00000 0.00000 -0.00006 -0.00006 1.88625 A17 1.93440 0.00000 0.00000 -0.00014 -0.00015 1.93425 A18 1.82654 0.00001 0.00000 -0.00000 -0.00000 1.82654 A19 1.95111 0.00003 0.00000 0.00018 0.00018 1.95129 A20 1.90350 -0.00002 0.00000 -0.00014 -0.00014 1.90336 A21 1.91962 -0.00001 0.00000 0.00012 0.00012 1.91974 A22 1.91954 -0.00000 0.00000 -0.00023 -0.00023 1.91932 A23 1.91074 -0.00002 0.00000 0.00001 0.00001 1.91075 A24 1.85698 0.00001 0.00000 0.00006 0.00006 1.85703 A25 1.96952 0.00000 0.00000 0.00017 0.00017 1.96969 A26 1.88342 0.00000 0.00000 -0.00001 -0.00001 1.88341 A27 1.94272 -0.00001 0.00000 -0.00034 -0.00034 1.94238 A28 1.88009 -0.00001 0.00000 -0.00006 -0.00006 1.88004 A29 1.94361 0.00002 0.00000 0.00024 0.00024 1.94384 A30 1.83741 0.00000 0.00000 -0.00001 -0.00001 1.83740 A31 1.99789 -0.00000 0.00000 -0.00003 -0.00003 1.99786 A32 1.91998 0.00000 0.00000 0.00005 0.00005 1.92003 A33 1.85443 0.00000 0.00000 0.00002 0.00002 1.85446 A34 1.93660 0.00000 0.00000 0.00002 0.00002 1.93662 A35 1.90469 -0.00000 0.00000 -0.00005 -0.00005 1.90465 A36 1.84180 -0.00000 0.00000 -0.00002 -0.00002 1.84179 A37 1.92818 0.00000 0.00000 0.00003 0.00003 1.92821 A38 1.94025 -0.00000 0.00000 -0.00003 -0.00003 1.94023 A39 1.96105 -0.00000 0.00000 0.00001 0.00001 1.96105 A40 1.87898 -0.00000 0.00000 0.00001 0.00001 1.87898 A41 1.87320 -0.00000 0.00000 0.00001 0.00001 1.87321 A42 1.87876 -0.00000 0.00000 -0.00003 -0.00003 1.87874 A43 2.18795 -0.00001 0.00000 -0.00024 -0.00025 2.18771 A44 2.14483 0.00000 0.00000 0.00016 0.00016 2.14499 A45 1.94957 0.00001 0.00000 0.00009 0.00009 1.94966 A46 1.95353 -0.00002 0.00000 -0.00009 -0.00009 1.95344 A47 2.23350 0.00001 0.00000 0.00006 0.00005 2.23355 A48 2.09608 0.00001 0.00000 0.00003 0.00003 2.09611 A49 1.79323 0.00001 0.00000 0.00005 0.00005 1.79328 A50 1.88760 -0.00000 0.00000 -0.00002 -0.00002 1.88759 A51 1.93668 -0.00000 0.00000 -0.00004 -0.00004 1.93665 A52 1.97077 -0.00000 0.00000 -0.00003 -0.00003 1.97074 A53 2.00281 -0.00000 0.00000 0.00001 0.00001 2.00282 A54 1.87021 0.00000 0.00000 0.00001 0.00001 1.87022 A55 1.81632 0.00000 0.00000 0.00004 0.00004 1.81636 A56 1.97102 0.00000 0.00000 -0.00001 -0.00001 1.97101 A57 1.92065 -0.00000 0.00000 0.00002 0.00002 1.92067 A58 1.95228 -0.00000 0.00000 -0.00003 -0.00003 1.95225 A59 1.92155 0.00000 0.00000 -0.00000 -0.00000 1.92154 A60 1.88197 0.00000 0.00000 -0.00001 -0.00001 1.88196 A61 1.81223 0.00000 0.00000 0.00002 0.00002 1.81225 A62 1.90152 0.00000 0.00000 0.00008 0.00008 1.90160 A63 1.91110 0.00000 0.00000 0.00003 0.00003 1.91113 A64 1.96702 -0.00000 0.00000 0.00002 0.00002 1.96704 A65 1.97775 0.00000 0.00000 -0.00011 -0.00011 1.97765 A66 1.89160 -0.00000 0.00000 -0.00002 -0.00002 1.89158 A67 2.07667 0.00001 0.00000 0.00059 0.00059 2.07726 A68 2.11819 0.00001 0.00000 -0.00026 -0.00026 2.11793 A69 2.18493 -0.00001 0.00000 0.00028 0.00029 2.18522 A70 1.95956 -0.00001 0.00000 0.00005 0.00005 1.95961 A71 1.91766 0.00001 0.00000 0.00008 0.00008 1.91774 A72 2.16650 -0.00000 0.00000 -0.00006 -0.00006 2.16644 A73 2.19871 -0.00001 0.00000 -0.00002 -0.00002 2.19869 A74 1.81137 -0.00000 0.00000 0.00002 0.00002 1.81139 A75 1.88726 0.00000 0.00000 0.00008 0.00008 1.88734 A76 1.92921 0.00000 0.00000 -0.00007 -0.00007 1.92913 A77 1.96637 -0.00000 0.00000 0.00006 0.00006 1.96643 A78 2.00162 0.00000 0.00000 -0.00008 -0.00008 2.00155 A79 1.86579 -0.00000 0.00000 -0.00000 -0.00000 1.86579 A80 1.81522 -0.00000 0.00000 0.00009 0.00009 1.81530 A81 1.97962 -0.00000 0.00000 -0.00006 -0.00006 1.97956 A82 1.92098 0.00000 0.00000 0.00005 0.00005 1.92103 A83 1.95326 0.00000 0.00000 -0.00008 -0.00008 1.95318 A84 1.91201 -0.00000 0.00000 0.00002 0.00002 1.91203 A85 1.88212 -0.00000 0.00000 -0.00002 -0.00002 1.88211 A86 1.79882 0.00000 0.00000 0.00003 0.00003 1.79885 A87 1.91746 -0.00000 0.00000 -0.00001 -0.00001 1.91745 A88 1.93939 0.00000 0.00000 0.00005 0.00005 1.93944 A89 1.95807 0.00000 0.00000 -0.00001 -0.00001 1.95806 A90 1.96517 -0.00000 0.00000 -0.00006 -0.00006 1.96511 A91 1.88462 0.00000 0.00000 0.00001 0.00001 1.88462 A92 2.18494 0.00001 0.00000 0.00383 0.00383 2.18876 A93 3.03194 -0.00001 0.00000 0.00027 0.00027 3.03221 D1 3.12002 -0.00000 0.00000 0.00025 0.00025 3.12027 D2 -0.97583 -0.00000 0.00000 0.00030 0.00030 -0.97552 D3 1.04428 0.00000 0.00000 0.00027 0.00027 1.04456 D4 -1.06214 0.00000 0.00000 0.00029 0.00029 -1.06184 D5 1.12521 0.00000 0.00000 0.00034 0.00034 1.12555 D6 -3.13787 0.00000 0.00000 0.00031 0.00031 -3.13756 D7 1.03782 0.00000 0.00000 0.00028 0.00028 1.03810 D8 -3.05802 0.00000 0.00000 0.00033 0.00033 -3.05769 D9 -1.03792 0.00000 0.00000 0.00030 0.00030 -1.03761 D10 -2.93020 0.00000 0.00000 0.00133 0.00133 -2.92887 D11 -0.85034 -0.00000 0.00000 0.00130 0.00130 -0.84904 D12 1.14607 0.00000 0.00000 0.00134 0.00134 1.14741 D13 1.15844 0.00000 0.00000 0.00125 0.00125 1.15969 D14 -3.04488 -0.00000 0.00000 0.00122 0.00122 -3.04366 D15 -1.04847 0.00000 0.00000 0.00125 0.00125 -1.04721 D16 -0.83413 0.00000 0.00000 0.00128 0.00128 -0.83286 D17 1.24573 -0.00000 0.00000 0.00124 0.00124 1.24698 D18 -3.04104 0.00000 0.00000 0.00128 0.00128 -3.03976 D19 2.28608 -0.00001 0.00000 -0.00314 -0.00314 2.28294 D20 -1.87064 0.00000 0.00000 -0.00341 -0.00341 -1.87405 D21 0.15963 -0.00000 0.00000 -0.00336 -0.00336 0.15628 D22 0.21460 -0.00001 0.00000 -0.00313 -0.00313 0.21148 D23 2.34107 0.00000 0.00000 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0.00284 2.63132 D42 -1.64683 -0.00001 0.00000 0.00263 0.00263 -1.64420 D43 2.96522 -0.00000 0.00000 -0.00049 -0.00049 2.96472 D44 -1.12358 0.00000 0.00000 -0.00045 -0.00045 -1.12403 D45 0.86188 0.00000 0.00000 -0.00043 -0.00043 0.86145 D46 0.88807 0.00000 0.00000 -0.00054 -0.00054 0.88752 D47 3.08246 0.00000 0.00000 -0.00050 -0.00050 3.08196 D48 -1.21526 0.00000 0.00000 -0.00048 -0.00048 -1.21575 D49 -1.11835 -0.00000 0.00000 -0.00062 -0.00062 -1.11897 D50 1.07604 -0.00000 0.00000 -0.00058 -0.00058 1.07546 D51 3.06151 -0.00000 0.00000 -0.00056 -0.00056 3.06094 D52 -1.74120 0.00001 0.00000 0.00179 0.00179 -1.73941 D53 1.44794 0.00001 0.00000 0.00163 0.00163 1.44957 D54 2.32765 0.00000 0.00000 0.00164 0.00164 2.32929 D55 -0.76640 0.00001 0.00000 0.00148 0.00148 -0.76491 D56 0.29497 0.00001 0.00000 0.00159 0.00160 0.29657 D57 -2.79907 0.00001 0.00000 0.00144 0.00144 -2.79763 D58 -3.09969 0.00000 0.00000 -0.00014 -0.00014 -3.09983 D59 -1.01472 0.00000 0.00000 -0.00013 -0.00013 -1.01485 D60 1.09216 0.00000 0.00000 -0.00018 -0.00018 1.09198 D61 0.99782 -0.00000 0.00000 -0.00019 -0.00019 0.99762 D62 3.08278 -0.00000 0.00000 -0.00018 -0.00018 3.08260 D63 -1.09352 -0.00000 0.00000 -0.00023 -0.00023 -1.09375 D64 -1.02446 0.00000 0.00000 -0.00016 -0.00016 -1.02462 D65 1.06051 0.00000 0.00000 -0.00015 -0.00015 1.06036 D66 -3.11580 -0.00000 0.00000 -0.00020 -0.00020 -3.11600 D67 -3.04833 0.00001 0.00000 0.00012 0.00012 -3.04821 D68 0.07938 0.00002 0.00000 0.00013 0.00013 0.07951 D69 0.05030 0.00000 0.00000 0.00026 0.00026 0.05056 D70 -3.10518 0.00001 0.00000 0.00027 0.00027 -3.10491 D71 -2.96620 -0.00001 0.00000 -0.00024 -0.00024 -2.96644 D72 1.21706 -0.00000 0.00000 -0.00031 -0.00031 1.21675 D73 -0.84899 -0.00001 0.00000 -0.00034 -0.00034 -0.84933 D74 0.21713 -0.00000 0.00000 -0.00037 -0.00037 0.21676 D75 -1.88280 -0.00000 0.00000 -0.00043 -0.00043 -1.88323 D76 2.33434 -0.00000 0.00000 -0.00047 -0.00047 2.33387 D77 -0.29431 -0.00000 0.00000 -0.00005 -0.00005 -0.29436 D78 1.79349 0.00000 0.00000 -0.00007 -0.00007 1.79343 D79 -2.44312 0.00000 0.00000 -0.00008 -0.00008 -2.44320 D80 2.85993 -0.00001 0.00000 -0.00006 -0.00006 2.85987 D81 -1.33545 -0.00001 0.00000 -0.00008 -0.00008 -1.33552 D82 0.71112 -0.00001 0.00000 -0.00009 -0.00009 0.71103 D83 0.18544 0.00001 0.00000 0.00059 0.00059 0.18603 D84 -2.97104 0.00002 0.00000 0.00061 0.00061 -2.97044 D85 0.40245 0.00000 0.00000 -0.00016 -0.00016 0.40229 D86 2.52332 0.00000 0.00000 -0.00018 -0.00018 2.52314 D87 -1.65593 0.00000 0.00000 -0.00019 -0.00019 -1.65611 D88 -1.62661 -0.00000 0.00000 -0.00016 -0.00016 -1.62676 D89 0.49426 -0.00000 0.00000 -0.00018 -0.00018 0.49409 D90 2.59820 -0.00000 0.00000 -0.00019 -0.00019 2.59801 D91 2.50635 -0.00000 0.00000 -0.00016 -0.00016 2.50619 D92 -1.65597 -0.00000 0.00000 -0.00018 -0.00018 -1.65615 D93 0.44797 -0.00000 0.00000 -0.00019 -0.00019 0.44778 D94 -0.38073 0.00000 0.00000 0.00031 0.00031 -0.38042 D95 1.67430 0.00000 0.00000 0.00042 0.00042 1.67472 D96 -2.45270 -0.00000 0.00000 0.00032 0.00032 -2.45237 D97 -2.51402 0.00000 0.00000 0.00031 0.00031 -2.51371 D98 -0.45899 0.00000 0.00000 0.00042 0.00042 -0.45857 D99 1.69720 -0.00000 0.00000 0.00032 0.00032 1.69753 D100 1.67703 0.00000 0.00000 0.00035 0.00035 1.67738 D101 -2.55112 0.00000 0.00000 0.00046 0.00046 -2.55066 D102 -0.39493 -0.00000 0.00000 0.00036 0.00036 -0.39457 D103 1.95301 -0.00003 0.00000 -0.00607 -0.00607 1.94694 D104 -3.05358 0.00000 0.00000 -0.00041 -0.00041 -3.05399 D105 0.06220 -0.00001 0.00000 -0.00032 -0.00032 0.06188 D106 -0.11753 0.00000 0.00000 0.00003 0.00003 -0.11750 D107 2.99825 -0.00001 0.00000 0.00012 0.00012 2.99837 D108 -2.98876 0.00000 0.00000 0.00004 0.00004 -2.98872 D109 1.20458 0.00000 0.00000 0.00004 0.00004 1.20462 D110 -0.87990 0.00000 0.00000 0.00001 0.00001 -0.87989 D111 0.36772 -0.00000 0.00000 -0.00034 -0.00034 0.36739 D112 -1.72212 -0.00000 0.00000 -0.00034 -0.00034 -1.72246 D113 2.47659 -0.00000 0.00000 -0.00037 -0.00037 2.47622 D114 -0.18591 -0.00000 0.00000 0.00028 0.00028 -0.18562 D115 1.90599 -0.00000 0.00000 0.00040 0.00040 1.90639 D116 -2.34036 -0.00000 0.00000 0.00040 0.00040 -2.33996 D117 2.98209 0.00001 0.00000 0.00019 0.00019 2.98228 D118 -1.20920 0.00001 0.00000 0.00031 0.00031 -1.20890 D119 0.82763 0.00001 0.00000 0.00031 0.00031 0.82794 D120 -1.68053 0.00003 0.00000 0.00117 0.00117 -1.67937 D121 1.43106 0.00002 0.00000 0.00128 0.00128 1.43234 D122 0.39364 -0.00000 0.00000 -0.00047 -0.00047 0.39317 D123 2.51978 -0.00000 0.00000 -0.00054 -0.00054 2.51924 D124 -1.65319 -0.00000 0.00000 -0.00057 -0.00057 -1.65376 D125 -1.64358 -0.00000 0.00000 -0.00061 -0.00061 -1.64419 D126 0.48256 -0.00000 0.00000 -0.00068 -0.00068 0.48188 D127 2.59277 -0.00000 0.00000 -0.00070 -0.00070 2.59207 D128 2.49994 -0.00000 0.00000 -0.00059 -0.00059 2.49934 D129 -1.65711 -0.00000 0.00000 -0.00066 -0.00066 -1.65777 D130 0.45310 -0.00000 0.00000 -0.00069 -0.00069 0.45241 D131 -0.45532 -0.00000 0.00000 0.00049 0.00049 -0.45483 D132 1.60628 -0.00000 0.00000 0.00049 0.00049 1.60677 D133 -2.54650 -0.00000 0.00000 0.00044 0.00044 -2.54606 D134 -2.59887 0.00000 0.00000 0.00055 0.00055 -2.59832 D135 -0.53726 0.00000 0.00000 0.00055 0.00055 -0.53671 D136 1.59313 0.00000 0.00000 0.00051 0.00051 1.59364 D137 1.59773 0.00000 0.00000 0.00060 0.00060 1.59833 D138 -2.62385 0.00000 0.00000 0.00060 0.00060 -2.62325 D139 -0.49345 0.00000 0.00000 0.00056 0.00056 -0.49289 D140 -0.63197 -0.00001 0.00000 0.00526 0.00526 -0.62671 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.010645 0.001800 NO RMS Displacement 0.002976 0.001200 NO Predicted change in Energy=-3.118872D-07 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5328 -DE/DX = 0.0 ! ! R2 R(1,43) 1.0942 -DE/DX = 0.0 ! ! R3 R(1,44) 1.095 -DE/DX = 0.0 ! ! R4 R(1,45) 1.096 -DE/DX = 0.0 ! ! R5 R(2,3) 1.537 -DE/DX = 0.0 ! ! R6 R(2,41) 1.0978 -DE/DX = 0.0 ! ! R7 R(2,42) 1.0968 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5616 -DE/DX = 0.0 ! ! R9 R(3,28) 1.0966 -DE/DX = 0.0 ! ! R10 R(3,29) 1.4799 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5532 -DE/DX = 0.0 ! ! R12 R(4,26) 1.0956 -DE/DX = 0.0 ! ! R13 R(4,27) 1.0962 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5374 -DE/DX = 0.0 ! ! R15 R(5,13) 1.0902 -DE/DX = 0.0 ! ! R16 R(5,14) 1.4858 -DE/DX = 0.0 ! ! R17 R(6,7) 1.5319 -DE/DX = 0.0 ! ! R18 R(6,11) 1.0977 -DE/DX = 0.0 ! ! R19 R(6,12) 1.0973 -DE/DX = 0.0 ! ! R20 R(7,8) 1.094 -DE/DX = 0.0 ! ! R21 R(7,9) 1.0958 -DE/DX = 0.0 ! ! R22 R(7,10) 1.0962 -DE/DX = 0.0 ! ! R23 R(14,15) 1.3188 -DE/DX = 0.0 ! ! R24 R(14,18) 1.4866 -DE/DX = 0.0 ! ! R25 R(15,16) 1.5015 -DE/DX = 0.0 ! ! R26 R(15,25) 1.2887 -DE/DX = 0.0 ! ! R27 R(16,17) 1.5408 -DE/DX = 0.0 ! ! R28 R(16,23) 1.0981 -DE/DX = 0.0 ! ! R29 R(16,24) 1.0925 -DE/DX = 0.0 ! ! R30 R(17,18) 1.5419 -DE/DX = 0.0 ! ! R31 R(17,21) 1.0912 -DE/DX = 0.0 ! ! R32 R(17,22) 1.0938 -DE/DX = 0.0 ! ! R33 R(18,19) 1.0941 -DE/DX = 0.0 ! ! R34 R(18,20) 1.0928 -DE/DX = 0.0 ! ! R35 R(25,46) 1.029 -DE/DX = 0.0001 ! ! R36 R(29,30) 1.3464 -DE/DX = 0.0 ! ! R37 R(29,33) 1.4766 -DE/DX = 0.0 ! ! R38 R(30,31) 1.5153 -DE/DX = 0.0 ! ! R39 R(30,40) 1.2515 -DE/DX = 0.0 ! ! R40 R(31,32) 1.5379 -DE/DX = 0.0 ! ! R41 R(31,38) 1.0984 -DE/DX = 0.0 ! ! R42 R(31,39) 1.0932 -DE/DX = 0.0 ! ! R43 R(32,33) 1.5427 -DE/DX = 0.0 ! ! R44 R(32,36) 1.0919 -DE/DX = 0.0 ! ! R45 R(32,37) 1.0941 -DE/DX = 0.0 ! ! R46 R(33,34) 1.0988 -DE/DX = 0.0 ! ! R47 R(33,35) 1.0904 -DE/DX = 0.0 ! ! R48 R(40,46) 1.5281 -DE/DX = 0.0 ! ! A1 A(2,1,43) 110.4772 -DE/DX = 0.0 ! ! A2 A(2,1,44) 112.6446 -DE/DX = 0.0 ! ! A3 A(2,1,45) 110.8525 -DE/DX = 0.0 ! ! A4 A(43,1,44) 107.6135 -DE/DX = 0.0 ! ! A5 A(43,1,45) 107.6917 -DE/DX = 0.0 ! ! A6 A(44,1,45) 107.3566 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.1542 -DE/DX = 0.0 ! ! A8 A(1,2,41) 111.0161 -DE/DX = 0.0 ! ! A9 A(1,2,42) 108.7229 -DE/DX = 0.0 ! ! A10 A(3,2,41) 110.2297 -DE/DX = 0.0 ! ! A11 A(3,2,42) 106.6593 -DE/DX = 0.0 ! ! A12 A(41,2,42) 105.5963 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.2988 -DE/DX = 0.0 ! ! A14 A(2,3,28) 107.2414 -DE/DX = 0.0 ! ! A15 A(2,3,29) 112.2228 -DE/DX = 0.0 ! ! A16 A(4,3,28) 108.0743 -DE/DX = 0.0 ! ! A17 A(4,3,29) 110.8246 -DE/DX = 0.0 ! ! A18 A(28,3,29) 104.653 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.8005 -DE/DX = 0.0 ! ! A20 A(3,4,26) 109.0542 -DE/DX = 0.0 ! ! A21 A(3,4,27) 109.9929 -DE/DX = 0.0 ! ! A22 A(5,4,26) 109.9687 -DE/DX = 0.0 ! ! A23 A(5,4,27) 109.4777 -DE/DX = 0.0 ! ! A24 A(26,4,27) 106.4003 -DE/DX = 0.0 ! ! A25 A(4,5,6) 112.8551 -DE/DX = 0.0 ! ! A26 A(4,5,13) 107.9115 -DE/DX = 0.0 ! ! A27 A(4,5,14) 111.2902 -DE/DX = 0.0 ! ! A28 A(6,5,13) 107.7183 -DE/DX = 0.0 ! ! A29 A(6,5,14) 111.374 -DE/DX = 0.0 ! ! A30 A(13,5,14) 105.2752 -DE/DX = 0.0 ! ! A31 A(5,6,7) 114.4691 -DE/DX = 0.0 ! ! A32 A(5,6,11) 110.0097 -DE/DX = 0.0 ! ! A33 A(5,6,12) 106.2525 -DE/DX = 0.0 ! ! A34 A(7,6,11) 110.9604 -DE/DX = 0.0 ! ! A35 A(7,6,12) 109.1282 -DE/DX = 0.0 ! ! A36 A(11,6,12) 105.5266 -DE/DX = 0.0 ! ! A37 A(6,7,8) 110.4782 -DE/DX = 0.0 ! ! A38 A(6,7,9) 111.1669 -DE/DX = 0.0 ! ! A39 A(6,7,10) 112.3601 -DE/DX = 0.0 ! ! A40 A(8,7,9) 107.6578 -DE/DX = 0.0 ! ! A41 A(8,7,10) 107.327 -DE/DX = 0.0 ! ! A42 A(9,7,10) 107.6437 -DE/DX = 0.0 ! ! A43 A(5,14,15) 125.3464 -DE/DX = 0.0 ! ! A44 A(5,14,18) 122.8989 -DE/DX = 0.0 ! ! A45 A(15,14,18) 111.7072 -DE/DX = 0.0 ! ! A46 A(14,15,16) 111.924 -DE/DX = 0.0 ! ! A47 A(14,15,25) 127.9731 -DE/DX = 0.0 ! ! A48 A(16,15,25) 120.0983 -DE/DX = 0.0 ! ! A49 A(15,16,17) 102.7474 -DE/DX = 0.0 ! ! A50 A(15,16,23) 108.1508 -DE/DX = 0.0 ! ! A51 A(15,16,24) 110.9618 -DE/DX = 0.0 ! ! A52 A(17,16,23) 112.9149 -DE/DX = 0.0 ! ! A53 A(17,16,24) 114.7533 -DE/DX = 0.0 ! ! A54 A(23,16,24) 107.1559 -DE/DX = 0.0 ! ! A55 A(16,17,18) 104.0698 -DE/DX = 0.0 ! ! A56 A(16,17,21) 112.9305 -DE/DX = 0.0 ! ! A57 A(16,17,22) 110.0461 -DE/DX = 0.0 ! ! A58 A(18,17,21) 111.8556 -DE/DX = 0.0 ! ! A59 A(18,17,22) 110.0962 -DE/DX = 0.0 ! ! A60 A(21,17,22) 107.8281 -DE/DX = 0.0 ! ! A61 A(14,18,17) 103.8343 -DE/DX = 0.0 ! ! A62 A(14,18,19) 108.9536 -DE/DX = 0.0 ! ! A63 A(14,18,20) 109.4996 -DE/DX = 0.0 ! ! A64 A(17,18,19) 112.7029 -DE/DX = 0.0 ! ! A65 A(17,18,20) 113.3109 -DE/DX = 0.0 ! ! A66 A(19,18,20) 108.3796 -DE/DX = 0.0 ! ! A67 A(15,25,46) 119.0182 -DE/DX = 0.0 ! ! A68 A(3,29,30) 121.3485 -DE/DX = 0.0 ! ! A69 A(3,29,33) 125.2038 -DE/DX = 0.0 ! ! A70 A(30,29,33) 112.2777 -DE/DX = 0.0 ! ! A71 A(29,30,31) 109.8782 -DE/DX = 0.0 ! ! A72 A(29,30,40) 124.1281 -DE/DX = 0.0 ! ! A73 A(31,30,40) 125.9755 -DE/DX = 0.0 ! ! A74 A(30,31,32) 103.7849 -DE/DX = 0.0 ! ! A75 A(30,31,38) 108.1365 -DE/DX = 0.0 ! ! A76 A(30,31,39) 110.5312 -DE/DX = 0.0 ! ! A77 A(32,31,38) 112.6683 -DE/DX = 0.0 ! ! A78 A(32,31,39) 114.6802 -DE/DX = 0.0 ! ! A79 A(38,31,39) 106.9017 -DE/DX = 0.0 ! ! A80 A(31,32,33) 104.0092 -DE/DX = 0.0 ! ! A81 A(31,32,36) 113.4205 -DE/DX = 0.0 ! ! A82 A(31,32,37) 110.067 -DE/DX = 0.0 ! ! A83 A(33,32,36) 111.909 -DE/DX = 0.0 ! ! A84 A(33,32,37) 109.5515 -DE/DX = 0.0 ! ! A85 A(36,32,37) 107.8368 -DE/DX = 0.0 ! ! A86 A(29,33,32) 103.0668 -DE/DX = 0.0 ! ! A87 A(29,33,34) 109.8617 -DE/DX = 0.0 ! ! A88 A(29,33,35) 111.1217 -DE/DX = 0.0 ! ! A89 A(32,33,34) 112.1885 -DE/DX = 0.0 ! ! A90 A(32,33,35) 112.5925 -DE/DX = 0.0 ! ! A91 A(34,33,35) 107.9809 -DE/DX = 0.0 ! ! A92 A(30,40,46) 125.4069 -DE/DX = 0.0 ! ! A93 A(25,46,40) 173.7329 -DE/DX = 0.0 ! ! D1 D(43,1,2,3) 178.7783 -DE/DX = 0.0 ! ! D2 D(43,1,2,41) -55.8935 -DE/DX = 0.0 ! ! D3 D(43,1,2,42) 59.8486 -DE/DX = 0.0 ! ! D4 D(44,1,2,3) -60.8392 -DE/DX = 0.0 ! ! D5 D(44,1,2,41) 64.4891 -DE/DX = 0.0 ! ! D6 D(44,1,2,42) -179.7689 -DE/DX = 0.0 ! ! D7 D(45,1,2,3) 59.4788 -DE/DX = 0.0 ! ! D8 D(45,1,2,41) -175.193 -DE/DX = 0.0 ! ! D9 D(45,1,2,42) -59.4509 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -167.8118 -DE/DX = 0.0 ! ! D11 D(1,2,3,28) -48.6462 -DE/DX = 0.0 ! ! D12 D(1,2,3,29) 65.7416 -DE/DX = 0.0 ! ! D13 D(41,2,3,4) 66.4455 -DE/DX = 0.0 ! ! D14 D(41,2,3,28) -174.3889 -DE/DX = 0.0 ! ! D15 D(41,2,3,29) -60.001 -DE/DX = 0.0 ! ! D16 D(42,2,3,4) -47.7191 -DE/DX = 0.0 ! ! D17 D(42,2,3,28) 71.4465 -DE/DX = 0.0 ! ! D18 D(42,2,3,29) -174.1657 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 130.8026 -DE/DX = 0.0 ! ! D20 D(2,3,4,26) -107.3754 -DE/DX = 0.0 ! ! D21 D(2,3,4,27) 8.9539 -DE/DX = 0.0 ! ! D22 D(28,3,4,5) 12.1169 -DE/DX = 0.0 ! ! D23 D(28,3,4,26) 133.9388 -DE/DX = 0.0 ! ! D24 D(28,3,4,27) -109.7319 -DE/DX = 0.0 ! ! D25 D(29,3,4,5) -102.0141 -DE/DX = 0.0 ! ! D26 D(29,3,4,26) 19.8078 -DE/DX = 0.0 ! ! D27 D(29,3,4,27) 136.1372 -DE/DX = 0.0 ! ! D28 D(2,3,29,30) -161.4919 -DE/DX = 0.0 ! ! D29 D(2,3,29,33) 31.8437 -DE/DX = 0.0 ! ! D30 D(4,3,29,30) 70.736 -DE/DX = 0.0 ! ! D31 D(4,3,29,33) -95.9284 -DE/DX = 0.0 ! ! D32 D(28,3,29,30) -45.5303 -DE/DX = 0.0 ! ! D33 D(28,3,29,33) 147.8053 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) -90.2836 -DE/DX = 0.0 ! ! D35 D(3,4,5,13) 28.619 -DE/DX = 0.0 ! ! D36 D(3,4,5,14) 143.6498 -DE/DX = 0.0 ! ! D37 D(26,4,5,6) 148.4221 -DE/DX = 0.0 ! ! D38 D(26,4,5,13) -92.6754 -DE/DX = 0.0 ! ! D39 D(26,4,5,14) 22.3555 -DE/DX = 0.0 ! ! D40 D(27,4,5,6) 31.8609 -DE/DX = 0.0 ! ! D41 D(27,4,5,13) 150.7635 -DE/DX = 0.0 ! ! D42 D(27,4,5,14) -94.2056 -DE/DX = 0.0 ! ! D43 D(4,5,6,7) 169.8662 -DE/DX = 0.0 ! ! D44 D(4,5,6,11) -64.4021 -DE/DX = 0.0 ! ! D45 D(4,5,6,12) 49.3576 -DE/DX = 0.0 ! ! D46 D(13,5,6,7) 50.8514 -DE/DX = 0.0 ! ! D47 D(13,5,6,11) 176.5832 -DE/DX = 0.0 ! ! D48 D(13,5,6,12) -69.6572 -DE/DX = 0.0 ! ! D49 D(14,5,6,7) -64.1122 -DE/DX = 0.0 ! ! D50 D(14,5,6,11) 61.6195 -DE/DX = 0.0 ! ! D51 D(14,5,6,12) 175.3792 -DE/DX = 0.0 ! ! D52 D(4,5,14,15) -99.661 -DE/DX = 0.0 ! ! D53 D(4,5,14,18) 83.0545 -DE/DX = 0.0 ! ! D54 D(6,5,14,15) 133.4583 -DE/DX = 0.0 ! ! D55 D(6,5,14,18) -43.8262 -DE/DX = 0.0 ! ! D56 D(13,5,14,15) 16.9921 -DE/DX = 0.0 ! ! D57 D(13,5,14,18) -160.2924 -DE/DX = 0.0 ! ! D58 D(5,6,7,8) -177.6069 -DE/DX = 0.0 ! ! D59 D(5,6,7,9) -58.1465 -DE/DX = 0.0 ! ! D60 D(5,6,7,10) 62.566 -DE/DX = 0.0 ! ! D61 D(11,6,7,8) 57.1596 -DE/DX = 0.0 ! ! D62 D(11,6,7,9) 176.62 -DE/DX = 0.0 ! ! D63 D(11,6,7,10) -62.6675 -DE/DX = 0.0 ! ! D64 D(12,6,7,8) -58.7064 -DE/DX = 0.0 ! ! D65 D(12,6,7,9) 60.754 -DE/DX = 0.0 ! ! D66 D(12,6,7,10) -178.5334 -DE/DX = 0.0 ! ! D67 D(5,14,15,16) -174.6494 -DE/DX = 0.0 ! ! D68 D(5,14,15,25) 4.5557 -DE/DX = 0.0 ! ! D69 D(18,14,15,16) 2.8967 -DE/DX = 0.0 ! ! D70 D(18,14,15,25) -177.8981 -DE/DX = 0.0 ! ! D71 D(5,14,18,17) -169.9644 -DE/DX = 0.0 ! ! D72 D(5,14,18,19) 69.7148 -DE/DX = 0.0 ! ! D73 D(5,14,18,20) -48.6629 -DE/DX = 0.0 ! ! D74 D(15,14,18,17) 12.4194 -DE/DX = 0.0 ! ! D75 D(15,14,18,19) -107.9014 -DE/DX = 0.0 ! ! D76 D(15,14,18,20) 133.7209 -DE/DX = 0.0 ! ! D77 D(14,15,16,17) -16.8659 -DE/DX = 0.0 ! ! D78 D(14,15,16,23) 102.7559 -DE/DX = 0.0 ! ! D79 D(14,15,16,24) -139.9853 -DE/DX = 0.0 ! ! D80 D(25,15,16,17) 163.8584 -DE/DX = 0.0 ! ! D81 D(25,15,16,23) -76.5199 -DE/DX = 0.0 ! ! D82 D(25,15,16,24) 40.739 -DE/DX = 0.0 ! ! D83 D(14,15,25,46) 10.6587 -DE/DX = 0.0 ! ! D84 D(16,15,25,46) -170.1936 -DE/DX = 0.0 ! ! D85 D(15,16,17,18) 23.0496 -DE/DX = 0.0 ! ! D86 D(15,16,17,21) 144.5655 -DE/DX = 0.0 ! ! D87 D(15,16,17,22) -94.8884 -DE/DX = 0.0 ! ! D88 D(23,16,17,18) -93.2067 -DE/DX = 0.0 ! ! D89 D(23,16,17,21) 28.3092 -DE/DX = 0.0 ! ! D90 D(23,16,17,22) 148.8553 -DE/DX = 0.0 ! ! D91 D(24,16,17,18) 143.5939 -DE/DX = 0.0 ! ! D92 D(24,16,17,21) -94.8902 -DE/DX = 0.0 ! ! D93 D(24,16,17,22) 25.6559 -DE/DX = 0.0 ! ! D94 D(16,17,18,14) -21.7966 -DE/DX = 0.0 ! ! D95 D(16,17,18,19) 95.9543 -DE/DX = 0.0 ! ! D96 D(16,17,18,20) -140.5107 -DE/DX = 0.0 ! ! D97 D(21,17,18,14) -144.0248 -DE/DX = 0.0 ! ! D98 D(21,17,18,19) -26.2739 -DE/DX = 0.0 ! ! D99 D(21,17,18,20) 97.2611 -DE/DX = 0.0 ! ! D100 D(22,17,18,14) 96.1068 -DE/DX = 0.0 ! ! D101 D(22,17,18,19) -146.1423 -DE/DX = 0.0 ! ! D102 D(22,17,18,20) -22.6073 -DE/DX = 0.0 ! ! D103 D(15,25,46,40) 111.5514 -DE/DX = 0.0 ! ! D104 D(3,29,30,31) -174.9808 -DE/DX = 0.0 ! ! D105 D(3,29,30,40) 3.5457 -DE/DX = 0.0 ! ! D106 D(33,29,30,31) -6.7325 -DE/DX = 0.0 ! ! D107 D(33,29,30,40) 171.7939 -DE/DX = 0.0 ! ! D108 D(3,29,33,32) -171.2411 -DE/DX = 0.0 ! ! D109 D(3,29,33,34) 69.0195 -DE/DX = 0.0 ! ! D110 D(3,29,33,35) -50.4139 -DE/DX = 0.0 ! ! D111 D(30,29,33,32) 21.0497 -DE/DX = 0.0 ! ! D112 D(30,29,33,34) -98.6898 -DE/DX = 0.0 ! ! D113 D(30,29,33,35) 141.8768 -DE/DX = 0.0 ! ! D114 D(29,30,31,32) -10.6355 -DE/DX = 0.0 ! ! D115 D(29,30,31,38) 109.228 -DE/DX = 0.0 ! ! D116 D(29,30,31,39) -134.0698 -DE/DX = 0.0 ! ! D117 D(40,30,31,32) 170.8718 -DE/DX = 0.0 ! ! D118 D(40,30,31,38) -69.2647 -DE/DX = 0.0 ! ! D119 D(40,30,31,39) 47.4374 -DE/DX = 0.0 ! ! D120 D(29,30,40,46) -96.2206 -DE/DX = 0.0 ! ! D121 D(31,30,40,46) 82.067 -DE/DX = 0.0 ! ! D122 D(30,31,32,33) 22.527 -DE/DX = 0.0 ! ! D123 D(30,31,32,36) 144.3417 -DE/DX = 0.0 ! ! D124 D(30,31,32,37) -94.7534 -DE/DX = 0.0 ! ! D125 D(38,31,32,33) -94.2049 -DE/DX = 0.0 ! ! D126 D(38,31,32,36) 27.6098 -DE/DX = 0.0 ! ! D127 D(38,31,32,37) 148.5147 -DE/DX = 0.0 ! ! D128 D(39,31,32,33) 143.2018 -DE/DX = 0.0 ! ! D129 D(39,31,32,36) -94.9834 -DE/DX = 0.0 ! ! D130 D(39,31,32,37) 25.9215 -DE/DX = 0.0 ! ! D131 D(31,32,33,29) -26.0601 -DE/DX = 0.0 ! ! D132 D(31,32,33,34) 92.0611 -DE/DX = 0.0 ! ! D133 D(31,32,33,35) -145.8785 -DE/DX = 0.0 ! ! D134 D(36,32,33,29) -148.8727 -DE/DX = 0.0 ! ! D135 D(36,32,33,34) -30.7515 -DE/DX = 0.0 ! ! D136 D(36,32,33,35) 91.3089 -DE/DX = 0.0 ! ! D137 D(37,32,33,29) 91.5776 -DE/DX = 0.0 ! ! D138 D(37,32,33,34) -150.3012 -DE/DX = 0.0 ! ! D139 D(37,32,33,35) -28.2408 -DE/DX = 0.0 ! ! D140 D(30,40,46,25) -35.9079 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.170317D+01 0.432902D+01 0.144401D+02 x -0.179455D+00 -0.456130D+00 -0.152149D+01 y 0.106695D+01 0.271191D+01 0.904596D+01 z 0.131537D+01 0.334334D+01 0.111522D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.168477D+03 0.249657D+02 0.277781D+02 aniso 0.449950D+02 0.666757D+01 0.741867D+01 xx 0.173958D+03 0.257780D+02 0.286819D+02 yx 0.145881D+02 0.216173D+01 0.240525D+01 yy 0.150520D+03 0.223048D+02 0.248174D+02 zx 0.119303D+02 0.176788D+01 0.196703D+01 zy -0.810111D+01 -0.120046D+01 -0.133569D+01 zz 0.180953D+03 0.268145D+02 0.298352D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.56242289 -1.86744125 0.32099617 6 0.36300814 -2.04167955 3.06023254 6 3.24222055 -1.80284481 3.35941064 6 4.20115422 -2.54308467 6.05027901 6 6.46018618 -4.41323828 5.92573367 6 5.62335048 -7.19528022 5.93822246 6 7.73717324 -9.08593324 5.35747189 1 6.99246246 -11.01405819 5.31909541 1 8.59329882 -8.70638097 3.51054841 1 9.24929659 -9.03665090 6.77258893 1 4.69535943 -7.64922652 7.73713359 1 4.14552284 -7.36321641 4.49336246 1 7.47031042 -4.07017070 4.16340241 7 8.32544086 -3.89718395 7.96006779 6 10.45460714 -2.63311882 7.67785203 6 12.02251641 -2.65697595 10.04257926 6 10.10443122 -3.46972797 12.07686939 6 8.03451104 -4.87045166 10.57922093 1 8.30641342 -6.92000963 10.56793863 1 6.12445078 -4.47064950 11.25493057 1 10.93840940 -4.66493540 13.53562951 1 9.30607826 -1.80369789 13.00376706 1 13.55838086 -4.02870431 9.78610486 1 12.89836036 -0.81568534 10.36675298 8 11.26358360 -1.48598247 5.68770460 1 4.75860812 -0.82686313 7.06528272 1 2.65984660 -3.39353074 7.14203092 1 4.11118433 -3.09243934 1.98980360 7 4.17399488 0.73216482 2.63400545 6 6.62567428 1.13484662 2.08498316 6 7.07774091 3.92729188 1.64034382 6 4.40024380 5.04945863 1.50616901 6 2.75201101 3.11438184 2.93331322 1 2.56713313 3.57713601 4.94899999 1 0.85654159 2.95212349 2.14145727 1 4.25949245 6.93632961 2.32912423 1 3.77912073 5.16907452 -0.46218580 1 8.17562175 4.66655826 3.23927056 1 8.21988506 4.21525947 -0.05669009 8 8.26734657 -0.56625141 2.01827162 1 -0.60076841 -0.65128288 4.26089854 1 -0.16185762 -3.89585506 3.82324631 1 -2.61618706 -2.09212560 0.23564427 1 -0.09321487 -0.05708300 -0.56472839 1 0.28287716 -3.36047429 -0.83924634 1 10.05465235 -1.24047338 4.18487511 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.170317D+01 0.432902D+01 0.144401D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.170317D+01 0.432902D+01 0.144401D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.168477D+03 0.249657D+02 0.277781D+02 aniso 0.449950D+02 0.666757D+01 0.741867D+01 xx 0.177518D+03 0.263055D+02 0.292688D+02 yx 0.231001D+01 0.342309D+00 0.380870D+00 yy 0.170687D+03 0.252933D+02 0.281425D+02 zx 0.173025D+02 0.256396D+01 0.285279D+01 zy -0.162337D+02 -0.240559D+01 -0.267658D+01 zz 0.157226D+03 0.232985D+02 0.259231D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-31G(d)\C15H27N2O2(1+)\BESSELMAN\07- May-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq\\C15H27O2N2(+1)\\1,1\C,-0.3504587224,-0.6740643122,0.718889 3987\C,-0.0199751574,0.1804509289,1.9477420731\C,1.4821200565,0.434773 7804,2.1513748179\C,1.8217634087,1.0407209802,3.5499589384\C,2.9797903 238,0.2734468264,4.2449761965\C,2.4842045898,-0.8851146144,5.125674175 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WHEN ALL ELSE FAILS, TRY THE BOSS'S SUGGESTION. Job cpu time: 0 days 1 hours 19 minutes 28.5 seconds. Elapsed time: 0 days 1 hours 19 minutes 43.4 seconds. File lengths (MBytes): RWF= 605 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 16 at Tue May 7 15:44:05 2024.