Entering Gaussian System, Link 0=g09 Initial command: /apps/gaussian09/gcc/A.02/l1.exe /local/Gau-72134.inp -scrdir=/local/ Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = /apps/gaussian09/gcc/A.02/l1.exe PID= 72135. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision A.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 31-Oct-2015 ****************************************** %nprocshared=16 Will use up to 16 processors via shared memory. %rwf=FM143.rwf %NoSave %chk=FM143.chk Default route: MaxDisk=100GB ---------------------------------------------------------------------- # opt=(ts,calcfc,noeigentest) freq rb3lyp/6-311+g(d,p) scrf=(cpcm,solv ent=water) geom=(nocrowd) NoSymm ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1/1,3; 2/9=110,12=1,15=1,17=6,18=5,40=1/2; 3/5=4,6=6,7=111,11=2,16=1,25=1,30=1,70=2101,71=2,72=1,74=-5,116=1/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,7=6,13=1,31=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1,30=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(2); 2/9=110,12=1,15=1/2; 99//99; 2/9=110,12=1,15=1/2; 3/5=4,6=6,7=111,11=2,16=1,25=1,30=1,70=2105,71=1,72=1,74=-5,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5,53=1/2; 7/30=1/1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(-5); 2/9=110,12=1,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- FM143 ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -2.01661 -1.68797 0.03153 C -1.24166 -1.5516 1.35453 C 0.11572 -0.87782 1.06025 H -0.06937 0.18747 0.89208 H 0.7129 -0.96368 1.97229 C 0.86166 -1.46852 -0.13521 H 1.15551 -2.50493 0.05409 C -1.08107 -2.97077 1.94124 H -0.69782 -2.85605 2.95724 H -0.37845 -3.59042 1.38847 H -2.04257 -3.48456 1.9967 C -2.07673 -0.68757 2.29955 H -1.49683 -0.55972 3.21639 H -3.02173 -1.1657 2.55831 H -2.25953 0.29436 1.86279 C -1.35462 -2.08852 -1.29786 C 0.00532 -1.36503 -1.3966 H -0.18011 -0.31006 -1.62185 H 0.52542 -1.78771 -2.26023 C -1.20437 -3.62404 -1.31254 H -0.92254 -3.91135 -2.32763 H -0.43382 -3.98789 -0.63693 H -2.15055 -4.1118 -1.07156 C -2.28535 -1.6525 -2.43119 H -1.75222 -1.80664 -3.37138 H -3.19979 -2.24604 -2.45476 H -2.55615 -0.60099 -2.34154 O -3.19537 -1.45655 0.03028 H -5.29948 -0.18031 0.77165 C -5.03552 0.8018 0.34922 H -4.78144 1.44878 1.2063 O -2.70653 2.67851 -0.89589 C -1.68849 3.03452 -0.12328 O -1.38939 2.32818 0.89907 O -1.0333 4.08593 -0.43749 Na 0.37197 3.76812 1.40795 C -6.26982 1.37287 -0.35983 H -6.57576 0.72171 -1.18438 H -6.06069 2.36576 -0.76893 O -3.93989 0.64487 -0.50933 H -3.27029 1.65898 -0.61575 H 1.79026 -0.91264 -0.28841 C -7.45088 1.49751 0.62056 H -7.1802 2.15044 1.42388 H -7.69284 0.53158 1.01213 C -8.67325 2.07265 -0.11878 H -9.49381 2.15937 0.56244 H -8.43124 3.03853 -0.51045 H -8.944 1.41965 -0.92201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5393 calculate D2E/DX2 analytically ! ! R2 R(1,16) 1.5382 calculate D2E/DX2 analytically ! ! R3 R(1,28) 1.2013 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5437 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.544 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.5287 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.0943 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.0935 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.5279 calculate D2E/DX2 analytically ! ! R10 R(4,34) 2.515 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.0938 calculate D2E/DX2 analytically ! ! R12 R(6,17) 1.5281 calculate D2E/DX2 analytically ! ! R13 R(6,42) 1.0931 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.0919 calculate D2E/DX2 analytically ! ! R15 R(8,10) 1.0877 calculate D2E/DX2 analytically ! ! R16 R(8,11) 1.0916 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.0923 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.0902 calculate D2E/DX2 analytically ! ! R19 R(12,15) 1.0901 calculate D2E/DX2 analytically ! ! R20 R(15,34) 2.4129 calculate D2E/DX2 analytically ! ! R21 R(15,40) 2.928 calculate D2E/DX2 analytically ! ! R22 R(16,17) 1.5436 calculate D2E/DX2 analytically ! ! R23 R(16,20) 1.5429 calculate D2E/DX2 analytically ! ! R24 R(16,24) 1.53 calculate D2E/DX2 analytically ! ! R25 R(17,18) 1.0946 calculate D2E/DX2 analytically ! ! R26 R(17,19) 1.0932 calculate D2E/DX2 analytically ! ! R27 R(20,21) 1.092 calculate D2E/DX2 analytically ! ! R28 R(20,22) 1.0875 calculate D2E/DX2 analytically ! ! R29 R(20,23) 1.0914 calculate D2E/DX2 analytically ! ! R30 R(24,25) 1.0918 calculate D2E/DX2 analytically ! ! R31 R(24,26) 1.0904 calculate D2E/DX2 analytically ! ! R32 R(24,27) 1.0895 calculate D2E/DX2 analytically ! ! R33 R(27,40) 2.6123 calculate D2E/DX2 analytically ! ! R34 R(28,29) 2.5702 calculate D2E/DX2 analytically ! ! R35 R(28,30) 2.9305 calculate D2E/DX2 analytically ! ! R36 R(28,40) 2.2938 calculate D2E/DX2 analytically ! ! R37 R(29,30) 1.1012 calculate D2E/DX2 analytically ! ! R38 R(30,31) 1.1035 calculate D2E/DX2 analytically ! ! R39 R(30,37) 1.5337 calculate D2E/DX2 analytically ! ! R40 R(30,40) 1.4008 calculate D2E/DX2 analytically ! ! R41 R(32,33) 1.3267 calculate D2E/DX2 analytically ! ! R42 R(32,41) 1.1982 calculate D2E/DX2 analytically ! ! R43 R(33,34) 1.2781 calculate D2E/DX2 analytically ! ! R44 R(33,35) 1.2781 calculate D2E/DX2 analytically ! ! R45 R(33,36) 2.6699 calculate D2E/DX2 analytically ! ! R46 R(34,36) 2.3313 calculate D2E/DX2 analytically ! ! R47 R(35,36) 2.3412 calculate D2E/DX2 analytically ! ! R48 R(37,38) 1.0943 calculate D2E/DX2 analytically ! ! R49 R(37,39) 1.094 calculate D2E/DX2 analytically ! ! R50 R(37,43) 1.54 calculate D2E/DX2 analytically ! ! R51 R(40,41) 1.2199 calculate D2E/DX2 analytically ! ! R52 R(43,44) 1.07 calculate D2E/DX2 analytically ! ! R53 R(43,45) 1.07 calculate D2E/DX2 analytically ! ! R54 R(43,46) 1.54 calculate D2E/DX2 analytically ! ! R55 R(46,47) 1.07 calculate D2E/DX2 analytically ! ! R56 R(46,48) 1.07 calculate D2E/DX2 analytically ! ! R57 R(46,49) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,16) 123.3135 calculate D2E/DX2 analytically ! ! A2 A(2,1,28) 118.5441 calculate D2E/DX2 analytically ! ! A3 A(16,1,28) 118.1373 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 108.5117 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 107.3088 calculate D2E/DX2 analytically ! ! A6 A(1,2,12) 107.841 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 112.4671 calculate D2E/DX2 analytically ! ! A8 A(3,2,12) 110.5774 calculate D2E/DX2 analytically ! ! A9 A(8,2,12) 109.9627 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 107.7868 calculate D2E/DX2 analytically ! ! A11 A(2,3,5) 106.6739 calculate D2E/DX2 analytically ! ! A12 A(2,3,6) 114.1855 calculate D2E/DX2 analytically ! ! A13 A(4,3,5) 107.2766 calculate D2E/DX2 analytically ! ! A14 A(4,3,6) 109.7982 calculate D2E/DX2 analytically ! ! A15 A(5,3,6) 110.8304 calculate D2E/DX2 analytically ! ! A16 A(3,6,7) 111.2276 calculate D2E/DX2 analytically ! ! A17 A(3,6,17) 110.2483 calculate D2E/DX2 analytically ! ! A18 A(3,6,42) 109.1357 calculate D2E/DX2 analytically ! ! A19 A(7,6,17) 110.9524 calculate D2E/DX2 analytically ! ! A20 A(7,6,42) 106.1351 calculate D2E/DX2 analytically ! ! A21 A(17,6,42) 109.0228 calculate D2E/DX2 analytically ! ! A22 A(2,8,9) 107.0673 calculate D2E/DX2 analytically ! ! A23 A(2,8,10) 113.4327 calculate D2E/DX2 analytically ! ! A24 A(2,8,11) 111.1195 calculate D2E/DX2 analytically ! ! A25 A(9,8,10) 107.8172 calculate D2E/DX2 analytically ! ! A26 A(9,8,11) 108.14 calculate D2E/DX2 analytically ! ! A27 A(10,8,11) 109.0662 calculate D2E/DX2 analytically ! ! A28 A(2,12,13) 107.1586 calculate D2E/DX2 analytically ! ! A29 A(2,12,14) 111.8597 calculate D2E/DX2 analytically ! ! A30 A(2,12,15) 110.6725 calculate D2E/DX2 analytically ! ! A31 A(13,12,14) 108.1967 calculate D2E/DX2 analytically ! ! A32 A(13,12,15) 108.6554 calculate D2E/DX2 analytically ! ! A33 A(14,12,15) 110.1686 calculate D2E/DX2 analytically ! ! A34 A(1,16,17) 108.2046 calculate D2E/DX2 analytically ! ! A35 A(1,16,20) 108.0165 calculate D2E/DX2 analytically ! ! A36 A(1,16,24) 107.7093 calculate D2E/DX2 analytically ! ! A37 A(17,16,20) 112.3371 calculate D2E/DX2 analytically ! ! A38 A(17,16,24) 110.7931 calculate D2E/DX2 analytically ! ! A39 A(20,16,24) 109.622 calculate D2E/DX2 analytically ! ! A40 A(6,17,16) 114.1527 calculate D2E/DX2 analytically ! ! A41 A(6,17,18) 109.2737 calculate D2E/DX2 analytically ! ! A42 A(6,17,19) 111.0592 calculate D2E/DX2 analytically ! ! A43 A(16,17,18) 108.4004 calculate D2E/DX2 analytically ! ! A44 A(16,17,19) 106.7669 calculate D2E/DX2 analytically ! ! A45 A(18,17,19) 106.8994 calculate D2E/DX2 analytically ! ! A46 A(16,20,21) 107.2076 calculate D2E/DX2 analytically ! ! A47 A(16,20,22) 113.3331 calculate D2E/DX2 analytically ! ! A48 A(16,20,23) 110.9918 calculate D2E/DX2 analytically ! ! A49 A(21,20,22) 107.8551 calculate D2E/DX2 analytically ! ! A50 A(21,20,23) 108.1439 calculate D2E/DX2 analytically ! ! A51 A(22,20,23) 109.1216 calculate D2E/DX2 analytically ! ! A52 A(16,24,25) 107.4946 calculate D2E/DX2 analytically ! ! A53 A(16,24,26) 111.7796 calculate D2E/DX2 analytically ! ! A54 A(16,24,27) 111.426 calculate D2E/DX2 analytically ! ! A55 A(25,24,26) 108.3025 calculate D2E/DX2 analytically ! ! A56 A(25,24,27) 109.1776 calculate D2E/DX2 analytically ! ! A57 A(26,24,27) 108.5826 calculate D2E/DX2 analytically ! ! A58 A(29,30,31) 106.2682 calculate D2E/DX2 analytically ! ! A59 A(29,30,37) 108.4513 calculate D2E/DX2 analytically ! ! A60 A(29,30,40) 108.8255 calculate D2E/DX2 analytically ! ! A61 A(31,30,37) 109.0296 calculate D2E/DX2 analytically ! ! A62 A(31,30,40) 111.201 calculate D2E/DX2 analytically ! ! A63 A(37,30,40) 112.8192 calculate D2E/DX2 analytically ! ! A64 A(33,32,41) 116.9498 calculate D2E/DX2 analytically ! ! A65 A(32,33,34) 119.8086 calculate D2E/DX2 analytically ! ! A66 A(32,33,35) 118.0967 calculate D2E/DX2 analytically ! ! A67 A(34,33,35) 122.0946 calculate D2E/DX2 analytically ! ! A68 A(34,36,35) 57.2002 calculate D2E/DX2 analytically ! ! A69 A(30,37,38) 110.596 calculate D2E/DX2 analytically ! ! A70 A(30,37,39) 110.9125 calculate D2E/DX2 analytically ! ! A71 A(30,37,43) 110.6719 calculate D2E/DX2 analytically ! ! A72 A(38,37,39) 108.1623 calculate D2E/DX2 analytically ! ! A73 A(38,37,43) 108.2669 calculate D2E/DX2 analytically ! ! A74 A(39,37,43) 108.1317 calculate D2E/DX2 analytically ! ! A75 A(30,40,41) 112.934 calculate D2E/DX2 analytically ! ! A76 A(32,41,40) 170.3998 calculate D2E/DX2 analytically ! ! A77 A(37,43,44) 109.4712 calculate D2E/DX2 analytically ! ! A78 A(37,43,45) 109.4712 calculate D2E/DX2 analytically ! ! A79 A(37,43,46) 109.4712 calculate D2E/DX2 analytically ! ! A80 A(44,43,45) 109.4712 calculate D2E/DX2 analytically ! ! A81 A(44,43,46) 109.4713 calculate D2E/DX2 analytically ! ! A82 A(45,43,46) 109.4712 calculate D2E/DX2 analytically ! ! A83 A(43,46,47) 109.4712 calculate D2E/DX2 analytically ! ! A84 A(43,46,48) 109.4712 calculate D2E/DX2 analytically ! ! A85 A(43,46,49) 109.4712 calculate D2E/DX2 analytically ! ! A86 A(47,46,48) 109.4713 calculate D2E/DX2 analytically ! ! A87 A(47,46,49) 109.4712 calculate D2E/DX2 analytically ! ! A88 A(48,46,49) 109.4712 calculate D2E/DX2 analytically ! ! A89 L(32,33,36,41,-1) 180.6177 calculate D2E/DX2 analytically ! ! A90 L(32,33,36,41,-2) 179.4464 calculate D2E/DX2 analytically ! ! D1 D(16,1,2,3) 40.3521 calculate D2E/DX2 analytically ! ! D2 D(16,1,2,8) -81.4146 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,12) 160.163 calculate D2E/DX2 analytically ! ! D4 D(28,1,2,3) -138.8068 calculate D2E/DX2 analytically ! ! D5 D(28,1,2,8) 99.4265 calculate D2E/DX2 analytically ! ! D6 D(28,1,2,12) -18.9959 calculate D2E/DX2 analytically ! ! D7 D(2,1,16,17) -40.7192 calculate D2E/DX2 analytically ! ! D8 D(2,1,16,20) 81.129 calculate D2E/DX2 analytically ! ! D9 D(2,1,16,24) -160.541 calculate D2E/DX2 analytically ! ! D10 D(28,1,16,17) 138.443 calculate D2E/DX2 analytically ! ! D11 D(28,1,16,20) -99.7089 calculate D2E/DX2 analytically ! ! D12 D(28,1,16,24) 18.6212 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 75.3746 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,5) -169.6851 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,6) -46.9029 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,4) -166.0713 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,5) -51.1311 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,6) 71.6512 calculate D2E/DX2 analytically ! ! D19 D(12,2,3,4) -42.7125 calculate D2E/DX2 analytically ! ! D20 D(12,2,3,5) 72.2277 calculate D2E/DX2 analytically ! ! D21 D(12,2,3,6) -164.99 calculate D2E/DX2 analytically ! ! D22 D(1,2,8,9) -169.8557 calculate D2E/DX2 analytically ! ! D23 D(1,2,8,10) 71.3339 calculate D2E/DX2 analytically ! ! D24 D(1,2,8,11) -51.9692 calculate D2E/DX2 analytically ! ! D25 D(3,2,8,9) 70.8861 calculate D2E/DX2 analytically ! ! D26 D(3,2,8,10) -47.9242 calculate D2E/DX2 analytically ! ! D27 D(3,2,8,11) -171.2274 calculate D2E/DX2 analytically ! ! D28 D(12,2,8,9) -52.8153 calculate D2E/DX2 analytically ! ! D29 D(12,2,8,10) -171.6256 calculate D2E/DX2 analytically ! ! D30 D(12,2,8,11) 65.0712 calculate D2E/DX2 analytically ! ! D31 D(1,2,12,13) -177.4324 calculate D2E/DX2 analytically ! ! D32 D(1,2,12,14) 64.1421 calculate D2E/DX2 analytically ! ! D33 D(1,2,12,15) -59.1176 calculate D2E/DX2 analytically ! ! D34 D(3,2,12,13) -58.9362 calculate D2E/DX2 analytically ! ! D35 D(3,2,12,14) -177.3617 calculate D2E/DX2 analytically ! ! D36 D(3,2,12,15) 59.3786 calculate D2E/DX2 analytically ! ! D37 D(8,2,12,13) 65.8598 calculate D2E/DX2 analytically ! ! D38 D(8,2,12,14) -52.5657 calculate D2E/DX2 analytically ! ! D39 D(8,2,12,15) -175.8254 calculate D2E/DX2 analytically ! ! D40 D(2,3,6,7) -65.0508 calculate D2E/DX2 analytically ! ! D41 D(2,3,6,17) 58.4655 calculate D2E/DX2 analytically ! ! D42 D(2,3,6,42) 178.1834 calculate D2E/DX2 analytically ! ! D43 D(4,3,6,7) 173.7789 calculate D2E/DX2 analytically ! ! D44 D(4,3,6,17) -62.7048 calculate D2E/DX2 analytically ! ! D45 D(4,3,6,42) 57.0131 calculate D2E/DX2 analytically ! ! D46 D(5,3,6,7) 55.4402 calculate D2E/DX2 analytically ! ! D47 D(5,3,6,17) 178.9566 calculate D2E/DX2 analytically ! ! D48 D(5,3,6,42) -61.3256 calculate D2E/DX2 analytically ! ! D49 D(3,6,17,16) -59.0252 calculate D2E/DX2 analytically ! ! D50 D(3,6,17,18) 62.5277 calculate D2E/DX2 analytically ! ! D51 D(3,6,17,19) -179.7856 calculate D2E/DX2 analytically ! ! D52 D(7,6,17,16) 64.651 calculate D2E/DX2 analytically ! ! D53 D(7,6,17,18) -173.7962 calculate D2E/DX2 analytically ! ! D54 D(7,6,17,19) -56.1095 calculate D2E/DX2 analytically ! ! D55 D(42,6,17,16) -178.8113 calculate D2E/DX2 analytically ! ! D56 D(42,6,17,18) -57.2584 calculate D2E/DX2 analytically ! ! D57 D(42,6,17,19) 60.4283 calculate D2E/DX2 analytically ! ! D58 D(1,16,17,6) 47.7824 calculate D2E/DX2 analytically ! ! D59 D(1,16,17,18) -74.2511 calculate D2E/DX2 analytically ! ! D60 D(1,16,17,19) 170.9027 calculate D2E/DX2 analytically ! ! D61 D(20,16,17,6) -71.3696 calculate D2E/DX2 analytically ! ! D62 D(20,16,17,18) 166.5969 calculate D2E/DX2 analytically ! ! D63 D(20,16,17,19) 51.7506 calculate D2E/DX2 analytically ! ! D64 D(24,16,17,6) 165.6485 calculate D2E/DX2 analytically ! ! D65 D(24,16,17,18) 43.615 calculate D2E/DX2 analytically ! ! D66 D(24,16,17,19) -71.2313 calculate D2E/DX2 analytically ! ! D67 D(1,16,20,21) 168.938 calculate D2E/DX2 analytically ! ! D68 D(1,16,20,22) -72.1704 calculate D2E/DX2 analytically ! ! D69 D(1,16,20,23) 51.0334 calculate D2E/DX2 analytically ! ! D70 D(17,16,20,21) -71.8 calculate D2E/DX2 analytically ! ! D71 D(17,16,20,22) 47.0916 calculate D2E/DX2 analytically ! ! D72 D(17,16,20,23) 170.2955 calculate D2E/DX2 analytically ! ! D73 D(24,16,20,21) 51.8379 calculate D2E/DX2 analytically ! ! D74 D(24,16,20,22) 170.7295 calculate D2E/DX2 analytically ! ! D75 D(24,16,20,23) -66.0667 calculate D2E/DX2 analytically ! ! D76 D(1,16,24,25) 172.027 calculate D2E/DX2 analytically ! ! D77 D(1,16,24,26) -69.2541 calculate D2E/DX2 analytically ! ! D78 D(1,16,24,27) 52.4436 calculate D2E/DX2 analytically ! ! D79 D(17,16,24,25) 53.8593 calculate D2E/DX2 analytically ! ! D80 D(17,16,24,26) 172.5782 calculate D2E/DX2 analytically ! ! D81 D(17,16,24,27) -65.7241 calculate D2E/DX2 analytically ! ! D82 D(20,16,24,25) -70.6803 calculate D2E/DX2 analytically ! ! D83 D(20,16,24,26) 48.0386 calculate D2E/DX2 analytically ! ! D84 D(20,16,24,27) 169.7364 calculate D2E/DX2 analytically ! ! D85 D(29,30,37,38) -61.7716 calculate D2E/DX2 analytically ! ! D86 D(29,30,37,39) 178.2236 calculate D2E/DX2 analytically ! ! D87 D(29,30,37,43) 58.2072 calculate D2E/DX2 analytically ! ! D88 D(31,30,37,38) -177.0784 calculate D2E/DX2 analytically ! ! D89 D(31,30,37,39) 62.9167 calculate D2E/DX2 analytically ! ! D90 D(31,30,37,43) -57.0997 calculate D2E/DX2 analytically ! ! D91 D(40,30,37,38) 58.8553 calculate D2E/DX2 analytically ! ! D92 D(40,30,37,39) -61.1496 calculate D2E/DX2 analytically ! ! D93 D(40,30,37,43) 178.834 calculate D2E/DX2 analytically ! ! D94 D(29,30,40,41) -153.5892 calculate D2E/DX2 analytically ! ! D95 D(31,30,40,41) -36.865 calculate D2E/DX2 analytically ! ! D96 D(37,30,40,41) 85.9981 calculate D2E/DX2 analytically ! ! D97 D(41,32,33,34) -2.9694 calculate D2E/DX2 analytically ! ! D98 D(41,32,33,35) 176.8897 calculate D2E/DX2 analytically ! ! D99 D(33,32,41,40) -170.4958 calculate D2E/DX2 analytically ! ! D100 D(30,37,43,44) 59.9948 calculate D2E/DX2 analytically ! ! D101 D(30,37,43,45) -60.0052 calculate D2E/DX2 analytically ! ! D102 D(30,37,43,46) 179.9948 calculate D2E/DX2 analytically ! ! D103 D(38,37,43,44) -178.6409 calculate D2E/DX2 analytically ! ! D104 D(38,37,43,45) 61.3591 calculate D2E/DX2 analytically ! ! D105 D(38,37,43,46) -58.6409 calculate D2E/DX2 analytically ! ! D106 D(39,37,43,44) -61.673 calculate D2E/DX2 analytically ! ! D107 D(39,37,43,45) 178.327 calculate D2E/DX2 analytically ! ! D108 D(39,37,43,46) 58.327 calculate D2E/DX2 analytically ! ! D109 D(30,40,41,32) -101.9338 calculate D2E/DX2 analytically ! ! D110 D(37,43,46,47) -179.9927 calculate D2E/DX2 analytically ! ! D111 D(37,43,46,48) -59.9927 calculate D2E/DX2 analytically ! ! D112 D(37,43,46,49) 60.0073 calculate D2E/DX2 analytically ! ! D113 D(44,43,46,47) -59.9927 calculate D2E/DX2 analytically ! ! D114 D(44,43,46,48) 60.0073 calculate D2E/DX2 analytically ! ! D115 D(44,43,46,49) -179.9927 calculate D2E/DX2 analytically ! ! D116 D(45,43,46,47) 60.0073 calculate D2E/DX2 analytically ! ! D117 D(45,43,46,48) -179.9927 calculate D2E/DX2 analytically ! ! D118 D(45,43,46,49) -59.9927 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 275 maximum allowed number of steps= 294. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.016611 -1.687973 0.031527 2 6 0 -1.241660 -1.551604 1.354526 3 6 0 0.115722 -0.877824 1.060248 4 1 0 -0.069373 0.187468 0.892078 5 1 0 0.712901 -0.963679 1.972292 6 6 0 0.861655 -1.468517 -0.135213 7 1 0 1.155505 -2.504932 0.054094 8 6 0 -1.081071 -2.970774 1.941237 9 1 0 -0.697817 -2.856046 2.957237 10 1 0 -0.378453 -3.590418 1.388467 11 1 0 -2.042566 -3.484558 1.996702 12 6 0 -2.076730 -0.687570 2.299550 13 1 0 -1.496832 -0.559718 3.216387 14 1 0 -3.021726 -1.165702 2.558306 15 1 0 -2.259525 0.294357 1.862785 16 6 0 -1.354624 -2.088519 -1.297857 17 6 0 0.005323 -1.365028 -1.396604 18 1 0 -0.180114 -0.310060 -1.621854 19 1 0 0.525416 -1.787706 -2.260229 20 6 0 -1.204371 -3.624037 -1.312537 21 1 0 -0.922538 -3.911353 -2.327628 22 1 0 -0.433816 -3.987893 -0.636929 23 1 0 -2.150549 -4.111801 -1.071559 24 6 0 -2.285350 -1.652495 -2.431188 25 1 0 -1.752223 -1.806643 -3.371377 26 1 0 -3.199794 -2.246039 -2.454763 27 1 0 -2.556150 -0.600994 -2.341542 28 8 0 -3.195369 -1.456545 0.030280 29 1 0 -5.299482 -0.180311 0.771647 30 6 0 -5.035516 0.801802 0.349218 31 1 0 -4.781440 1.448782 1.206301 32 8 0 -2.706534 2.678509 -0.895891 33 6 0 -1.688487 3.034516 -0.123278 34 8 0 -1.389388 2.328179 0.899068 35 8 0 -1.033297 4.085933 -0.437489 36 11 0 0.371974 3.768118 1.407945 37 6 0 -6.269821 1.372869 -0.359831 38 1 0 -6.575757 0.721714 -1.184383 39 1 0 -6.060686 2.365759 -0.768932 40 8 0 -3.939891 0.644868 -0.509328 41 1 0 -3.270290 1.658978 -0.615752 42 1 0 1.790255 -0.912643 -0.288406 43 6 0 -7.450876 1.497513 0.620563 44 1 0 -7.180200 2.150444 1.423879 45 1 0 -7.692843 0.531578 1.012128 46 6 0 -8.673250 2.072647 -0.118776 47 1 0 -9.493815 2.159369 0.562437 48 1 0 -8.431241 3.038527 -0.510450 49 1 0 -8.944004 1.419651 -0.922013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.539309 0.000000 3 C 2.502289 1.543718 0.000000 4 H 2.837175 2.147670 1.094252 0.000000 5 H 3.426574 2.132510 1.093535 1.761804 0.000000 6 C 2.891432 2.578790 1.527894 2.159728 2.172226 7 H 3.275706 2.889006 2.177378 3.074339 2.500169 8 C 2.483507 1.544041 2.566884 3.478327 2.692161 9 H 3.415171 2.136824 2.858982 3.731327 2.557596 10 H 2.853795 2.214281 2.776707 3.822873 2.903733 11 H 2.662762 2.188641 3.511441 4.312477 3.734705 12 C 2.479586 1.528714 2.525651 2.603104 2.822300 13 H 3.418547 2.124965 2.711173 2.828133 2.567855 14 H 2.769050 2.183264 3.488643 3.650174 3.785718 15 H 2.709639 2.168398 2.767647 2.398012 3.229545 16 C 1.538157 2.708537 3.031231 3.409956 4.029119 17 C 2.496411 3.026300 2.507125 2.766566 3.465719 18 H 2.829317 3.395166 2.757453 2.565083 3.760662 19 H 3.424032 4.030478 3.467175 3.767244 4.316064 20 C 2.492907 3.377809 3.861922 4.547100 4.641502 21 H 3.421407 4.385033 4.664546 5.281546 5.463767 22 H 2.870837 3.248693 3.585377 4.461426 4.155582 23 H 2.666398 3.642331 4.487671 5.164386 5.232117 24 C 2.477588 3.928244 4.307596 4.397740 5.371649 25 H 3.415222 4.760239 4.898084 4.998551 5.944933 26 H 2.809448 4.339033 5.021948 5.188722 6.045862 27 H 2.665348 4.036392 4.334479 4.154760 5.424703 28 O 1.201262 2.362127 3.515548 3.635564 4.391913 29 H 3.687555 4.322744 5.467563 5.244407 6.180935 30 C 3.926028 4.576298 5.464610 5.033357 6.228611 31 H 4.343225 4.642664 5.423709 4.888070 6.049338 32 O 4.516886 5.010398 4.943593 4.044346 5.760603 33 C 4.736405 4.839014 4.467920 3.429017 5.113085 34 O 4.156382 3.909218 3.545390 2.514982 4.050649 35 O 5.875787 5.919169 5.310588 4.230240 5.861300 36 Na 6.113002 5.559326 4.665976 3.644442 4.777512 37 C 5.254685 6.064154 6.917905 6.435682 7.723772 38 H 5.298192 6.329820 7.236904 6.850558 8.119709 39 H 5.781697 6.563369 7.212125 6.587848 8.030003 40 O 3.071429 3.947010 4.607619 4.141746 5.513106 41 H 3.632184 4.278454 4.550760 3.832070 5.426059 42 H 3.898169 3.507136 2.150382 2.462114 2.504806 43 C 6.326572 6.956305 7.942855 7.501768 8.633185 44 H 6.582912 6.998301 7.907788 7.395941 8.502915 45 H 6.173135 6.787831 7.934887 7.632177 8.591522 46 C 7.646940 8.398472 9.345662 8.865800 10.084229 47 H 8.425704 9.082774 10.090370 9.634166 10.766530 48 H 7.986302 8.731410 9.531814 8.945192 10.285767 49 H 7.652146 8.563707 9.554390 9.141568 10.359202 6 7 8 9 10 6 C 0.000000 7 H 1.093774 0.000000 8 C 3.215992 2.963206 0.000000 9 H 3.731010 3.462127 1.091926 0.000000 10 H 2.891701 2.304747 1.087743 1.761345 0.000000 11 H 4.128436 3.867952 1.091569 1.768051 1.774945 12 C 3.895132 4.334999 2.516495 2.652591 3.484357 13 H 4.197809 4.562767 2.758995 2.445139 3.711766 14 H 4.735756 5.051126 2.721250 2.901200 3.772885 15 H 4.103838 4.771772 3.472174 3.682634 4.342221 16 C 2.578379 2.881305 3.368224 4.373365 3.228769 17 C 1.528111 2.174126 3.860033 4.655478 3.585563 18 H 2.153464 3.067596 4.537261 5.264802 4.456694 19 H 2.175001 2.503501 4.651104 5.464394 4.168901 20 C 3.209489 2.947726 3.320994 4.367766 2.824658 21 H 3.735971 3.459607 4.374132 5.393883 3.769402 22 H 2.877016 2.280927 2.846122 3.777407 2.064771 23 H 4.115467 3.844362 3.394505 4.463020 3.076344 24 C 3.899870 4.329291 4.722949 5.744904 4.688450 25 H 4.173661 4.547125 5.479919 6.501106 5.265474 26 H 4.741331 5.032894 4.933462 5.993475 4.953558 27 H 4.159552 4.810451 5.112134 6.051092 5.252808 28 O 4.060416 4.475465 3.227213 4.094319 3.785908 29 H 6.359362 6.898232 5.191302 5.754275 6.018789 30 C 6.337637 7.024979 5.692494 6.244778 6.485358 31 H 6.492674 7.225424 5.810795 6.186542 6.694252 32 O 5.523444 6.533443 6.527314 7.036536 7.066661 33 C 5.175005 6.229385 6.379239 6.720842 6.920355 34 O 4.533413 5.527153 5.409259 5.620544 6.024225 35 O 5.876575 6.962184 7.446995 7.734842 7.917658 36 Na 5.481192 6.465136 6.914362 6.886531 7.396727 37 C 7.679966 8.387141 7.147396 7.741698 7.899303 38 H 7.823872 8.468617 7.320898 8.031411 7.976253 39 H 7.938645 8.744965 7.785895 8.361336 8.509888 40 O 5.259392 6.016789 5.220248 5.897840 5.850052 41 H 5.204336 6.113469 5.724114 6.306291 6.319476 42 H 1.093052 1.748027 4.177526 4.527860 3.832190 43 C 8.858143 9.508430 7.892033 8.367635 8.746192 44 H 8.955393 9.645352 7.980846 8.332911 8.900703 45 H 8.859809 9.403802 7.539579 8.011856 8.404332 46 C 10.171259 10.843824 9.344567 9.867188 10.156069 47 H 10.994727 11.637102 9.949559 10.404760 10.808895 48 H 10.334997 11.088478 9.805482 10.323599 10.601707 49 H 10.252390 10.879118 9.449854 10.066268 10.188610 11 12 13 14 15 11 H 0.000000 12 C 2.813543 0.000000 13 H 3.215610 1.092345 0.000000 14 H 2.579001 1.090221 1.767934 0.000000 15 H 3.787506 1.090118 1.772959 1.787868 0.000000 16 C 3.643667 3.927522 4.768213 4.301257 4.060370 17 C 4.494528 4.295980 4.917792 4.984383 4.301943 18 H 5.161406 4.372308 5.020423 5.126463 4.102679 19 H 5.253123 5.364051 5.965800 6.015595 5.393526 20 C 3.416590 4.736140 5.476015 4.932506 5.152653 21 H 4.487365 5.756363 6.503797 5.984776 6.085646 22 H 3.126889 4.713195 5.265969 4.987140 5.283886 23 H 3.133579 4.805745 5.606346 4.755457 5.294948 24 C 4.798084 4.832648 5.806120 5.066978 4.714775 25 H 5.631693 5.789390 6.709596 6.097834 5.662862 26 H 4.763260 5.127728 6.156761 5.131247 5.096954 27 H 5.234412 4.666591 5.658130 4.954207 4.308829 28 O 3.051001 2.644289 3.720296 2.550619 2.701765 29 H 4.798574 3.602489 4.536612 3.057993 3.264541 30 C 5.481317 3.844013 4.753596 3.578616 3.202267 31 H 5.697720 3.615888 4.343175 3.429291 2.850215 32 O 6.840420 4.683800 5.372181 5.177720 3.673458 33 C 6.864256 4.458111 4.910052 5.158512 3.432055 34 O 5.951416 3.395369 3.704249 4.198190 2.412949 35 O 8.015999 5.600577 5.928554 6.364614 4.601189 36 Na 7.666678 5.161808 5.049066 6.097795 4.381630 37 C 6.856933 5.375847 6.269422 5.050741 4.710168 38 H 6.954268 5.862177 6.841369 5.495562 5.300729 39 H 7.617101 5.883052 6.728294 5.725121 5.066110 40 O 5.189623 3.624439 4.615248 3.678528 2.928038 41 H 5.898151 3.928086 4.770016 4.256201 3.004494 42 H 5.150435 4.658513 4.817994 5.596693 4.741855 43 C 7.480949 6.039456 6.813306 5.519504 5.471821 44 H 7.647003 5.904788 6.546658 5.438442 5.277380 45 H 7.001741 5.889355 6.666352 5.204879 5.504620 46 C 8.906388 7.548587 8.339882 7.042258 6.944405 47 H 9.456857 8.132390 8.853735 7.545033 7.583148 48 H 9.468454 7.884143 8.655791 7.507041 7.159106 49 H 8.955446 7.872629 8.746692 7.339621 7.328277 16 17 18 19 20 16 C 0.000000 17 C 1.543582 0.000000 18 H 2.155775 1.094569 0.000000 19 H 2.133354 1.093161 1.757479 0.000000 20 C 1.542922 2.563893 3.482416 2.694883 0.000000 21 H 2.137721 2.865572 3.744145 2.571185 1.091966 22 H 2.211862 2.765749 3.815874 2.897594 1.087471 23 H 2.185950 3.506879 4.317253 3.738334 1.091438 24 C 1.529970 2.529859 2.624723 2.819205 2.511349 25 H 2.130029 2.680246 2.787852 2.534294 2.800337 26 H 2.183551 3.488360 3.682420 3.758338 2.680536 27 H 2.178457 2.835101 2.499628 3.303172 3.467700 28 O 2.356201 3.505539 3.624326 4.381819 3.235004 29 H 4.846237 5.851993 5.652752 6.760579 5.742213 30 C 4.961429 5.757873 5.356892 6.666238 6.084994 31 H 5.525068 6.132352 5.680157 7.117191 6.698766 32 O 4.971297 4.894392 3.980121 5.679260 6.492471 33 C 5.266554 4.883271 3.963219 5.720293 6.781227 34 O 4.933043 4.566739 3.844177 5.530655 6.352504 35 O 6.242383 5.631306 4.631997 6.344415 7.761354 36 Na 6.678525 5.860812 5.110383 6.659296 8.033047 37 C 6.084428 6.924479 6.442785 7.731494 7.178823 38 H 5.930473 6.907253 6.493088 7.607976 6.910410 39 H 6.501336 7.149070 6.516794 7.927924 7.730262 40 O 3.844059 4.515712 4.035533 5.377921 5.133397 41 H 4.263658 4.525923 3.799808 5.384359 5.715223 42 H 3.505986 2.149125 2.454291 2.500728 4.167528 43 C 7.328318 8.237597 7.820469 9.094661 8.305779 44 H 7.701557 8.482064 8.020709 9.405221 8.748893 45 H 7.236986 8.286186 8.005456 9.144790 8.048197 46 C 8.501048 9.421681 8.948178 10.203117 9.468971 47 H 9.367586 10.319537 9.879992 11.132468 10.279990 48 H 8.774116 9.557833 8.973815 10.323563 9.862087 49 H 8.369420 9.384568 8.960326 10.087015 9.246254 21 22 23 24 25 21 H 0.000000 22 H 1.761582 0.000000 23 H 1.768021 1.775226 0.000000 24 C 2.640155 3.478739 2.813352 0.000000 25 H 2.491504 3.738082 3.280485 1.091761 0.000000 26 H 2.824062 3.740215 2.548575 1.090439 1.768817 27 H 3.691525 4.345238 3.755414 1.089506 1.777765 28 O 4.092869 3.805137 3.058771 2.631607 3.711672 29 H 6.533285 6.336913 5.363749 4.637938 5.691454 30 C 6.804111 6.714857 5.872405 4.617103 5.605963 31 H 7.490716 7.201164 6.559750 5.392561 6.381934 32 O 6.975586 7.047923 6.815298 4.614339 5.211078 33 C 7.327410 7.152081 7.223751 5.258400 5.830183 34 O 7.039977 6.570021 6.777616 5.266794 5.955258 35 O 8.218362 8.098507 8.297779 6.202582 6.621707 36 Na 8.637392 8.061421 8.637371 7.154255 7.644089 37 C 7.771014 7.929282 6.896127 5.414735 6.291852 38 H 7.398054 7.759094 6.554240 5.059544 5.868732 39 H 8.260280 8.488108 7.572288 5.758700 6.537929 40 O 5.759321 5.811310 5.113096 3.421831 4.357421 41 H 6.282599 6.319271 5.896055 3.902790 4.680654 42 H 4.528789 3.811184 5.135940 4.663631 4.780491 43 C 8.975904 8.995004 7.900705 6.776311 7.702446 44 H 9.485648 9.350925 8.410726 7.299550 8.253238 45 H 8.759603 8.708530 7.524610 6.772561 7.744247 46 C 10.037968 10.241430 9.038850 7.747851 8.574900 47 H 10.893711 11.014122 9.793930 8.686430 9.546538 48 H 10.391515 10.646379 9.533579 7.966611 8.733261 49 H 9.733410 10.086927 8.761869 7.486879 8.254094 26 27 28 29 30 26 H 0.000000 27 H 1.770104 0.000000 28 O 2.607443 2.601174 0.000000 29 H 4.368712 4.170706 2.570154 0.000000 30 C 4.530068 3.918582 2.930528 1.101213 0.000000 31 H 5.436607 4.662691 3.512773 1.763870 1.103508 32 O 5.188888 3.587152 4.265609 4.204392 3.239828 33 C 5.966920 4.346317 4.739610 4.916837 4.051033 34 O 5.953925 4.521387 4.282580 4.647321 3.990791 35 O 6.989776 5.283160 5.967615 6.153307 5.236619 36 Na 7.990502 6.459234 6.474643 6.939768 6.257866 37 C 5.187514 4.649158 4.196430 2.152712 1.533746 38 H 4.671033 4.387005 4.200862 2.503713 2.175015 39 H 5.682905 4.853504 4.843427 3.071691 2.178806 40 O 3.562275 2.612263 2.293780 2.042132 1.400758 41 H 4.316954 2.931863 3.182680 3.070094 2.186765 42 H 5.601039 4.817025 5.025320 7.205858 7.066614 43 C 6.445425 6.093943 5.213850 2.732474 2.528162 44 H 7.086364 6.567392 5.552599 3.065114 2.751981 45 H 6.318385 6.238224 5.014373 2.508545 2.752065 46 C 7.352999 7.036189 6.518020 4.153430 3.881645 47 H 8.253836 8.011485 7.282063 4.807317 4.665285 48 H 7.686028 7.149525 6.921880 4.670397 4.156070 49 H 6.984451 6.848558 6.498166 4.325610 4.156205 31 32 33 34 35 31 H 0.000000 32 O 3.199480 0.000000 33 C 3.721383 1.326684 0.000000 34 O 3.517634 2.253771 1.278109 0.000000 35 O 4.868797 2.233987 1.278077 2.236713 0.000000 36 Na 5.654879 3.996513 2.669891 2.331261 2.341243 37 C 2.161900 3.832632 4.879103 5.129919 5.898129 38 H 3.076292 4.345476 5.510028 5.815490 6.526460 39 H 2.525641 3.371093 4.469925 4.960309 5.323861 40 O 2.073129 2.409626 3.305794 3.364845 4.504928 41 H 2.376475 1.198225 2.153308 2.506053 3.305454 42 H 7.141264 5.786754 5.263932 4.692883 5.742859 43 C 2.733377 5.118903 6.010059 6.124476 7.000337 44 H 2.508728 5.066939 5.773577 5.817260 6.707848 45 H 3.058633 5.754401 6.603494 6.555464 7.686637 46 C 4.158271 6.047534 7.050682 7.359072 7.907198 47 H 4.808947 6.961567 7.884113 8.113172 8.734521 48 H 4.335386 5.748952 6.753862 7.216580 7.472079 49 H 4.675201 6.363288 7.475847 7.823936 8.362003 36 37 38 39 40 36 Na 0.000000 37 C 7.278440 0.000000 38 H 8.016964 1.094297 0.000000 39 H 6.934300 1.094044 1.772225 0.000000 40 O 5.658870 2.445590 2.722020 2.743471 0.000000 41 H 4.670108 3.023994 3.482516 2.882588 1.219881 42 H 5.176741 8.378156 8.571117 8.521508 5.942156 43 C 8.183679 1.540000 2.150704 2.148762 3.785588 44 H 7.723500 2.148263 3.034740 2.471455 4.062468 45 H 8.699031 2.148263 2.471577 3.033205 4.051211 46 C 9.328535 2.514809 2.712934 2.708155 4.959412 47 H 10.031787 3.444314 3.692329 3.688023 5.855635 48 H 9.039311 2.732918 3.043785 2.477693 5.089384 49 H 9.885921 2.733037 2.482850 3.038433 5.080526 41 42 43 44 45 41 H 0.000000 42 H 5.685904 0.000000 43 C 4.362550 9.593413 0.000000 44 H 4.437232 9.632418 1.070000 0.000000 45 H 4.845617 9.680202 1.070000 1.747303 0.000000 46 C 5.441514 10.882355 1.540000 2.148263 2.148263 47 H 6.353801 11.725674 2.148263 2.468801 2.468891 48 H 5.343188 10.960841 2.148263 2.468892 3.024610 49 H 5.687011 11.002971 2.148263 3.024611 2.468800 46 47 48 49 46 C 0.000000 47 H 1.070000 0.000000 48 H 1.070000 1.747303 0.000000 49 H 1.070000 1.747303 1.747303 0.000000 Symmetry turned off by external request. Stoichiometry C14H28NNaO5 Framework group C1[X(C14H28NNaO5)] Deg. of freedom 141 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2709857 0.1923263 0.1389326 Standard basis: 6-311+G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 638 basis functions, 994 primitive gaussians, 659 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1944.3178002274 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 49. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 638 RedAO= T NBF= 638 NBsUse= 638 1.00D-06 NBFU= 638 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 7.60D-03 ExpMax= 3.62D+04 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not 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. EnCoef did 6 forward-backward iterations EnCoef did 2 forward-backward iterations Restarting incremental Fock formation. Error on total polarization charges = 0.02143 SCF Done: E(RB3LYP) = -1143.85497652 A.U. after 21 cycles Convg = 0.4346D-08 -V/T = 2.0040 Range of M.O.s used for correlation: 1 638 NBasis= 638 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 638 NOA= 85 NOB= 85 NVA= 553 NVB= 553 **** Warning!!: The largest alpha MO coefficient is 0.85254900D+02 **** Warning!!: The smallest alpha delta epsilon is 0.77088538D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 50 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. G2PCM: DoFxE=T DoFxN=T DoGrad=T DoPD/DQ/DG=FFF NFrqRd= 0 IEInf=0 DoCFld=F IF1Alg=4. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=5. 144 vectors produced by pass 0 Test12= 4.70D-10 1.00D-07 XBig12= 3.07D-01 1.67D-01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 4.70D-10 1.00D-07 XBig12= 1.68D-01 1.12D-01. 144 vectors produced by pass 2 Test12= 4.70D-10 1.00D-07 XBig12= 8.33D-04 3.45D-03. 144 vectors produced by pass 3 Test12= 4.70D-10 1.00D-07 XBig12= 2.63D-06 2.85D-04. 71 vectors produced by pass 4 Test12= 4.70D-10 1.00D-07 XBig12= 5.21D-09 8.10D-06. 5 vectors produced by pass 5 Test12= 4.70D-10 1.00D-07 XBig12= 1.43D-11 2.89D-07. 1 vectors produced by pass 6 Test12= 4.70D-10 1.00D-07 XBig12= 3.42D-12 1.72D-07. Inverted reduced A of dimension 653 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -38.39453 -19.23557 -19.07400 -19.07053 -19.05029 Alpha occ. eigenvalues -- -19.04941 -14.50080 -10.27754 -10.25517 -10.25226 Alpha occ. eigenvalues -- -10.19155 -10.18694 -10.18302 -10.18175 -10.18073 Alpha occ. eigenvalues -- -10.17938 -10.17217 -10.16468 -10.15373 -10.15169 Alpha occ. eigenvalues -- -10.14599 -2.15287 -1.22427 -1.09064 -1.09028 Alpha occ. eigenvalues -- -1.08943 -1.04585 -0.96043 -0.92777 -0.92029 Alpha occ. eigenvalues -- -0.90228 -0.84653 -0.78917 -0.78680 -0.74647 Alpha occ. eigenvalues -- -0.71439 -0.70561 -0.70163 -0.69880 -0.63557 Alpha occ. eigenvalues -- -0.62247 -0.60948 -0.57869 -0.56908 -0.53353 Alpha occ. eigenvalues -- -0.52781 -0.51655 -0.51345 -0.48443 -0.47588 Alpha occ. eigenvalues -- -0.46176 -0.45304 -0.44950 -0.44487 -0.43204 Alpha occ. eigenvalues -- -0.43104 -0.42412 -0.42130 -0.41871 -0.41692 Alpha occ. eigenvalues -- -0.41223 -0.40941 -0.40519 -0.40104 -0.39139 Alpha occ. eigenvalues -- -0.38530 -0.38402 -0.37441 -0.36858 -0.36494 Alpha occ. eigenvalues -- -0.35547 -0.35177 -0.34203 -0.33986 -0.33655 Alpha occ. eigenvalues -- -0.33475 -0.32955 -0.31639 -0.30855 -0.27324 Alpha occ. eigenvalues -- -0.26436 -0.24714 -0.24412 -0.23344 -0.21287 Alpha virt. eigenvalues -- -0.13578 -0.01293 -0.00113 0.00107 0.00190 Alpha virt. eigenvalues -- 0.01694 0.02000 0.02103 0.02265 0.02478 Alpha virt. eigenvalues -- 0.02686 0.03173 0.03306 0.03815 0.04013 Alpha virt. eigenvalues -- 0.04314 0.04624 0.04879 0.05127 0.05207 Alpha virt. eigenvalues -- 0.05505 0.05935 0.06600 0.06818 0.07176 Alpha virt. eigenvalues -- 0.07427 0.07786 0.07976 0.08036 0.08524 Alpha virt. eigenvalues -- 0.08882 0.09053 0.09345 0.09582 0.09806 Alpha virt. eigenvalues -- 0.10064 0.10211 0.10536 0.10829 0.10984 Alpha virt. eigenvalues -- 0.11460 0.11846 0.12070 0.12113 0.12214 Alpha virt. eigenvalues -- 0.12982 0.13344 0.13850 0.14128 0.14339 Alpha virt. eigenvalues -- 0.14729 0.15038 0.15281 0.15670 0.15861 Alpha virt. eigenvalues -- 0.15981 0.16099 0.16242 0.16657 0.16826 Alpha virt. eigenvalues -- 0.17161 0.17248 0.17344 0.18019 0.18139 Alpha virt. eigenvalues -- 0.18964 0.19081 0.19257 0.19501 0.19775 Alpha virt. eigenvalues -- 0.19987 0.20254 0.20544 0.21185 0.21444 Alpha virt. eigenvalues -- 0.21476 0.21919 0.22209 0.22359 0.22458 Alpha virt. eigenvalues -- 0.22782 0.23263 0.23626 0.23852 0.24007 Alpha virt. eigenvalues -- 0.24388 0.24619 0.25225 0.25545 0.25923 Alpha virt. eigenvalues -- 0.26038 0.26419 0.26439 0.26633 0.27089 Alpha virt. eigenvalues -- 0.27415 0.27749 0.28271 0.28853 0.29018 Alpha virt. eigenvalues -- 0.29269 0.29407 0.29726 0.30186 0.30460 Alpha virt. eigenvalues -- 0.31238 0.31479 0.31854 0.32044 0.32115 Alpha virt. eigenvalues -- 0.32772 0.33086 0.33436 0.33583 0.33973 Alpha virt. eigenvalues -- 0.34395 0.34831 0.34983 0.35816 0.35988 Alpha virt. eigenvalues -- 0.36502 0.36880 0.37181 0.37766 0.38401 Alpha virt. eigenvalues -- 0.39339 0.39541 0.40136 0.40611 0.40843 Alpha virt. eigenvalues -- 0.41387 0.41795 0.42659 0.43224 0.43339 Alpha virt. eigenvalues -- 0.44048 0.44764 0.45281 0.46302 0.46861 Alpha virt. eigenvalues -- 0.47330 0.48064 0.48442 0.49201 0.49555 Alpha virt. eigenvalues -- 0.49853 0.50217 0.50463 0.51144 0.52346 Alpha virt. eigenvalues -- 0.52562 0.52669 0.53212 0.53575 0.54058 Alpha virt. eigenvalues -- 0.54523 0.55576 0.55856 0.57009 0.57108 Alpha virt. eigenvalues -- 0.57784 0.58470 0.58561 0.59128 0.59818 Alpha virt. eigenvalues -- 0.60474 0.60623 0.61154 0.61744 0.62109 Alpha virt. eigenvalues -- 0.62850 0.63279 0.63502 0.64272 0.64434 Alpha virt. eigenvalues -- 0.64666 0.65580 0.65961 0.66505 0.66940 Alpha virt. eigenvalues -- 0.67018 0.67643 0.68120 0.68377 0.68697 Alpha virt. eigenvalues -- 0.69322 0.69473 0.69602 0.70269 0.70508 Alpha virt. eigenvalues -- 0.70906 0.71870 0.72171 0.72720 0.73453 Alpha virt. eigenvalues -- 0.74423 0.74633 0.75118 0.75254 0.75651 Alpha virt. eigenvalues -- 0.76236 0.77131 0.77535 0.77847 0.78516 Alpha virt. eigenvalues -- 0.78628 0.79190 0.79485 0.79947 0.80751 Alpha virt. eigenvalues -- 0.81131 0.82159 0.82277 0.82816 0.84418 Alpha virt. eigenvalues -- 0.86748 0.87603 0.88044 0.89764 0.92663 Alpha virt. eigenvalues -- 0.93400 0.94257 0.95185 0.96134 0.97116 Alpha virt. eigenvalues -- 0.98084 0.98936 0.99318 1.01617 1.03964 Alpha virt. eigenvalues -- 1.05068 1.07254 1.07874 1.10163 1.11625 Alpha virt. eigenvalues -- 1.13092 1.13726 1.14256 1.15361 1.16258 Alpha virt. eigenvalues -- 1.16638 1.17920 1.19013 1.19546 1.20471 Alpha virt. eigenvalues -- 1.20865 1.22318 1.23752 1.24409 1.24654 Alpha virt. eigenvalues -- 1.25913 1.26597 1.27536 1.28094 1.29436 Alpha virt. eigenvalues -- 1.29775 1.30617 1.31895 1.32415 1.33346 Alpha virt. eigenvalues -- 1.35218 1.36712 1.37928 1.38897 1.39543 Alpha virt. eigenvalues -- 1.41989 1.43215 1.43674 1.44849 1.45152 Alpha virt. eigenvalues -- 1.45505 1.46729 1.47139 1.47492 1.48408 Alpha virt. eigenvalues -- 1.48630 1.49295 1.49808 1.51680 1.52210 Alpha virt. eigenvalues -- 1.52828 1.54105 1.54738 1.55085 1.55851 Alpha virt. eigenvalues -- 1.56290 1.56360 1.57039 1.57800 1.58177 Alpha virt. eigenvalues -- 1.58638 1.59180 1.59601 1.60594 1.61169 Alpha virt. eigenvalues -- 1.61975 1.62767 1.63151 1.63516 1.64468 Alpha virt. eigenvalues -- 1.65337 1.66337 1.66594 1.67257 1.67682 Alpha virt. eigenvalues -- 1.68428 1.69131 1.70057 1.70349 1.70850 Alpha virt. eigenvalues -- 1.71369 1.71704 1.72269 1.72803 1.73831 Alpha virt. eigenvalues -- 1.74282 1.74396 1.74802 1.75656 1.77039 Alpha virt. eigenvalues -- 1.77383 1.77854 1.78181 1.79315 1.80394 Alpha virt. eigenvalues -- 1.80655 1.81013 1.81998 1.83271 1.83883 Alpha virt. eigenvalues -- 1.84673 1.85910 1.87364 1.87880 1.88519 Alpha virt. eigenvalues -- 1.88713 1.89498 1.90238 1.91047 1.91697 Alpha virt. eigenvalues -- 1.91974 1.92595 1.94703 1.95174 1.96970 Alpha virt. eigenvalues -- 2.00284 2.01913 2.02973 2.03475 2.04258 Alpha virt. eigenvalues -- 2.05611 2.07485 2.08809 2.09363 2.09611 Alpha virt. eigenvalues -- 2.11226 2.11985 2.13721 2.14504 2.16417 Alpha virt. eigenvalues -- 2.16678 2.17751 2.19127 2.19896 2.20523 Alpha virt. eigenvalues -- 2.21600 2.22180 2.23600 2.24893 2.26799 Alpha virt. eigenvalues -- 2.27004 2.27915 2.28880 2.30641 2.31121 Alpha virt. eigenvalues -- 2.31961 2.36028 2.37691 2.39283 2.40441 Alpha virt. eigenvalues -- 2.40695 2.41277 2.42063 2.43877 2.46806 Alpha virt. eigenvalues -- 2.47808 2.49137 2.49193 2.50383 2.50527 Alpha virt. eigenvalues -- 2.50796 2.51678 2.53586 2.53864 2.54409 Alpha virt. eigenvalues -- 2.54498 2.55258 2.55690 2.56072 2.56742 Alpha virt. eigenvalues -- 2.57461 2.57567 2.58666 2.60073 2.60726 Alpha virt. eigenvalues -- 2.61101 2.62472 2.63216 2.63759 2.64935 Alpha virt. eigenvalues -- 2.65106 2.65667 2.66085 2.67081 2.67437 Alpha virt. eigenvalues -- 2.69727 2.70088 2.71206 2.71878 2.72021 Alpha virt. eigenvalues -- 2.72358 2.74780 2.75506 2.75991 2.77101 Alpha virt. eigenvalues -- 2.77318 2.77712 2.80194 2.81074 2.81853 Alpha virt. eigenvalues -- 2.84017 2.84737 2.87019 2.88406 2.88730 Alpha virt. eigenvalues -- 2.89509 2.89862 2.90430 2.90779 2.91738 Alpha virt. eigenvalues -- 2.92625 2.93857 2.94514 2.95047 2.96530 Alpha virt. eigenvalues -- 2.97323 2.98297 3.00295 3.01058 3.02580 Alpha virt. eigenvalues -- 3.03126 3.04298 3.06360 3.09153 3.10657 Alpha virt. eigenvalues -- 3.11618 3.12966 3.14088 3.17799 3.20307 Alpha virt. eigenvalues -- 3.20685 3.23874 3.24966 3.26735 3.27481 Alpha virt. eigenvalues -- 3.28051 3.28944 3.30135 3.31483 3.33771 Alpha virt. eigenvalues -- 3.37073 3.37921 3.40666 3.43876 3.48803 Alpha virt. eigenvalues -- 3.49128 3.60180 3.67126 3.68015 3.68504 Alpha virt. eigenvalues -- 3.72918 3.76443 3.77172 3.78253 3.79393 Alpha virt. eigenvalues -- 3.80867 3.81650 3.81725 3.83091 3.83502 Alpha virt. eigenvalues -- 3.84553 3.85094 3.87310 3.87526 3.88660 Alpha virt. eigenvalues -- 3.88880 3.90217 3.91600 3.99143 4.01617 Alpha virt. eigenvalues -- 4.10360 4.13648 4.14747 4.15664 4.16034 Alpha virt. eigenvalues -- 4.18366 4.26639 4.27493 4.29585 4.32487 Alpha virt. eigenvalues -- 4.33538 4.35042 4.52512 4.62365 4.69502 Alpha virt. eigenvalues -- 4.71680 4.82093 5.07770 5.12658 5.12917 Alpha virt. eigenvalues -- 5.15735 5.17342 5.19156 5.22901 5.26453 Alpha virt. eigenvalues -- 5.30158 5.38559 5.59390 5.79834 5.93696 Alpha virt. eigenvalues -- 5.96035 6.09074 23.72010 23.79760 23.84968 Alpha virt. eigenvalues -- 23.88538 23.89990 23.91722 23.94042 23.95128 Alpha virt. eigenvalues -- 23.96500 23.98093 23.98555 24.00462 24.02248 Alpha virt. eigenvalues -- 24.03935 35.47176 49.92567 49.94726 50.00925 Alpha virt. eigenvalues -- 50.02637 50.04872 96.48857 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 9.388879 -1.868855 0.563366 -0.007069 0.021750 -0.175513 2 C -1.868855 13.836708 -4.329000 -0.034796 -0.045252 1.156818 3 C 0.563366 -4.329000 10.514867 0.393679 0.392774 -1.638660 4 H -0.007069 -0.034796 0.393679 0.463773 -0.023309 -0.005276 5 H 0.021750 -0.045252 0.392774 -0.023309 0.500895 -0.012512 6 C -0.175513 1.156818 -1.638660 -0.005276 -0.012512 7.130898 7 H -0.011040 0.001247 -0.017597 0.004907 -0.006892 0.423373 8 C -0.099108 -0.076914 -1.140304 -0.028654 0.020012 0.120108 9 H 0.028858 -0.094813 -0.004532 0.000339 0.002206 0.006112 10 H -0.019596 0.072449 -0.034611 -0.000323 -0.000776 0.032369 11 H 0.006024 -0.008182 0.033493 -0.000312 -0.000098 -0.013072 12 C 0.265368 -0.962105 0.413438 0.043577 -0.022565 -0.150208 13 H 0.037239 -0.182973 0.038498 -0.001365 0.001307 -0.001905 14 H -0.034433 0.062347 0.040952 0.000200 -0.000458 -0.003792 15 H 0.026660 -0.088181 0.004907 0.005426 -0.000248 -0.010203 16 C -1.515012 -1.689662 0.773059 -0.046811 -0.005183 0.319723 17 C 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0.000071 -0.000233 0.000755 0.000013 0.000104 15 H 0.001403 -0.001592 0.000855 -0.009911 -0.000054 0.000901 16 C -0.000553 0.018497 0.016315 0.034556 -0.005383 -0.006191 17 C 0.000499 -0.009541 -0.035100 0.030121 -0.000424 0.003310 18 H -0.000007 -0.000678 0.002426 -0.003832 0.000710 -0.000065 19 H 0.000000 -0.000014 0.000240 -0.000072 0.000002 -0.000049 20 C 0.000109 0.002959 -0.005933 0.003909 -0.000424 0.000241 21 H 0.000000 0.000000 -0.000009 0.000000 0.000000 0.000036 22 H 0.000000 -0.000001 0.000033 0.000004 0.000000 -0.000032 23 H -0.000001 -0.000001 -0.000003 0.000000 0.000000 0.000002 24 C -0.000218 -0.006351 -0.001138 -0.013061 0.000033 -0.000406 25 H 0.000001 -0.000055 0.000191 -0.000009 0.000004 0.000019 26 H -0.000010 -0.000028 -0.000175 0.000004 0.000003 0.000072 27 H -0.000091 -0.001646 0.001072 -0.000699 0.000147 -0.000049 28 O -0.001441 -0.002827 -0.006248 -0.000966 -0.000396 -0.000244 29 H -0.061478 -0.003610 0.001933 0.000129 -0.000032 -0.000015 30 C 0.373332 0.072385 -0.056076 0.010920 0.006953 -0.002346 31 H 0.661153 0.005832 0.002264 0.000858 0.000359 -0.000147 32 O 0.005832 8.588868 0.242922 -0.152384 -0.117529 0.015887 33 C 0.002264 0.242922 4.984243 0.255463 0.304400 -0.082906 34 O 0.000858 -0.152384 0.255463 8.571108 -0.161390 0.072733 35 O 0.000359 -0.117529 0.304400 -0.161390 8.548098 0.033981 36 Na -0.000147 0.015887 -0.082906 0.072733 0.033981 10.127490 37 C -0.015162 -0.038144 0.028384 -0.009600 -0.001399 -0.000347 38 H 0.009140 0.000818 -0.000591 0.000021 0.000007 0.000088 39 H -0.011268 -0.000997 0.001774 0.000094 -0.000046 0.000018 40 O -0.069417 -0.070443 0.023064 0.017516 -0.000222 0.002079 41 H 0.000895 0.085856 -0.021143 0.002537 -0.001392 -0.001078 42 H 0.000000 0.000038 0.000251 0.000082 0.000012 -0.000249 43 C -0.017957 0.001929 -0.000052 0.001799 0.000364 -0.000016 44 H 0.005767 0.000118 0.000118 0.000011 0.000002 0.000059 45 H -0.001687 -0.000045 0.000013 -0.000002 0.000000 0.000047 46 C -0.000800 0.000624 -0.000272 0.000080 0.000150 -0.000261 47 H 0.000035 -0.000001 0.000000 0.000000 0.000000 -0.000005 48 H -0.000049 -0.000029 -0.000030 -0.000001 0.000000 0.000047 49 H 0.000009 0.000008 0.000020 0.000000 0.000000 -0.000005 37 38 39 40 41 42 1 N -0.027302 0.001435 -0.000196 0.133366 -0.006089 -0.001925 2 C -0.043345 -0.001241 0.000309 -0.131141 0.016816 0.028654 3 C 0.037511 0.000050 -0.000016 0.035281 -0.012294 -0.085311 4 H 0.000282 0.000000 -0.000001 -0.000949 0.000264 -0.006679 5 H -0.000023 0.000000 0.000000 -0.000110 0.000012 -0.004282 6 C -0.005593 -0.000015 0.000019 -0.009740 0.003535 0.472792 7 H 0.000013 0.000000 0.000000 0.000040 0.000000 -0.030163 8 C -0.003322 0.000040 -0.000002 0.017076 0.002605 -0.000184 9 H -0.000010 0.000000 0.000000 0.000041 0.000000 -0.000060 10 H -0.000033 0.000000 0.000000 0.000070 0.000000 -0.000138 11 H -0.000195 0.000000 0.000000 0.000165 0.000000 0.000027 12 C -0.010636 0.000901 -0.000281 0.010471 0.000273 -0.001923 13 H 0.000761 0.000000 0.000000 0.000768 -0.000106 -0.000019 14 H 0.000545 0.000000 0.000002 0.001257 0.000128 0.000011 15 H 0.006559 -0.000001 -0.000003 0.000914 0.000810 -0.000027 16 C 0.047558 -0.001058 0.000250 -0.008981 0.001672 0.025351 17 C -0.011425 -0.000041 -0.000005 0.003976 -0.005447 -0.073560 18 H -0.000126 0.000000 0.000000 -0.001029 0.000273 -0.006101 19 H -0.000018 0.000000 0.000000 -0.000114 0.000020 -0.003762 20 C -0.007750 0.000116 -0.000006 0.008212 0.001162 0.004239 21 H -0.000016 0.000000 0.000000 0.000024 -0.000001 -0.000061 22 H 0.000047 0.000000 0.000000 0.000054 0.000000 -0.000172 23 H -0.000078 0.000000 0.000000 0.000020 0.000000 0.000020 24 C 0.002310 0.001279 -0.000279 0.001586 0.001221 -0.003189 25 H -0.000696 0.000002 0.000000 0.000285 0.000030 -0.000031 26 H -0.001682 -0.000001 0.000000 0.000386 0.000013 0.000009 27 H -0.003226 -0.000082 0.000034 -0.011437 0.002432 -0.000011 28 O -0.028261 -0.000297 -0.000185 -0.112323 0.005573 -0.000154 29 H -0.055061 -0.011239 0.009677 -0.070126 0.004693 0.000000 30 C -1.869005 -0.071749 -0.088381 0.059802 0.052764 -0.000113 31 H -0.015162 0.009140 -0.011268 -0.069417 0.000895 0.000000 32 O -0.038144 0.000818 -0.000997 -0.070443 0.085856 0.000038 33 C 0.028384 -0.000591 0.001774 0.023064 -0.021143 0.000251 34 O -0.009600 0.000021 0.000094 0.017516 0.002537 0.000082 35 O -0.001399 0.000007 -0.000046 -0.000222 -0.001392 0.000012 36 Na -0.000347 0.000088 0.000018 0.002079 -0.001078 -0.000249 37 C 7.707489 0.480202 0.494450 -0.105897 -0.046827 -0.000010 38 H 0.480202 0.568581 -0.042545 0.004809 -0.000632 0.000000 39 H 0.494450 -0.042545 0.570293 -0.001821 0.003137 0.000000 40 O -0.105897 0.004809 -0.001821 8.622906 0.127779 0.000013 41 H -0.046827 -0.000632 0.003137 0.127779 0.247991 -0.000003 42 H -0.000010 0.000000 0.000000 0.000013 -0.000003 0.503819 43 C -0.417325 -0.078064 -0.076544 0.033169 0.002632 0.000000 44 H -0.039771 0.008755 -0.008739 -0.000048 -0.000065 0.000000 45 H -0.044371 -0.009142 0.008907 -0.000629 0.000062 0.000000 46 C 0.156016 0.004793 0.003528 -0.005797 -0.000611 0.000000 47 H 0.020620 0.000003 -0.000074 0.000098 0.000001 0.000000 48 H -0.025479 -0.001080 0.004904 -0.000133 0.000014 0.000000 49 H -0.021573 0.004893 -0.001042 -0.000019 -0.000008 0.000000 43 44 45 46 47 48 1 N -0.002755 0.000066 -0.000190 -0.000916 0.000000 -0.000003 2 C -0.002533 -0.000138 0.000263 -0.001782 0.000002 0.000007 3 C -0.000916 -0.000007 0.000003 0.000142 0.000000 0.000000 4 H -0.000009 0.000000 0.000000 -0.000002 0.000000 0.000000 5 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 6 C -0.000196 -0.000001 0.000004 -0.000072 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000365 0.000009 -0.000010 0.000228 0.000000 0.000000 9 H -0.000007 0.000000 0.000000 0.000000 0.000000 0.000000 10 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000018 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.001874 0.000195 -0.000332 0.001170 0.000001 -0.000014 13 H 0.000009 0.000000 0.000000 0.000008 0.000000 0.000000 14 H -0.000629 -0.000002 -0.000002 -0.000092 0.000000 0.000000 15 H -0.000055 0.000000 0.000000 -0.000029 0.000000 0.000000 16 C 0.003275 -0.000085 0.000098 0.001012 0.000002 0.000002 17 C 0.000492 0.000001 -0.000003 -0.000043 0.000000 0.000000 18 H 0.000008 0.000000 0.000000 -0.000001 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000146 -0.000001 -0.000007 0.000055 0.000000 0.000000 21 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 22 H -0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000009 0.000000 0.000000 0.000000 0.000000 0.000000 24 C -0.002044 0.000056 -0.000034 -0.000528 -0.000001 -0.000001 25 H 0.000020 0.000000 0.000000 -0.000002 0.000000 0.000000 26 H 0.000087 0.000000 0.000000 -0.000002 0.000000 0.000000 27 H 0.000241 0.000000 0.000000 -0.000020 0.000000 0.000000 28 O 0.003097 0.000050 -0.000165 -0.000591 0.000000 -0.000002 29 H -0.009348 -0.001255 0.005839 -0.002002 0.000005 -0.000008 30 C 0.449820 -0.012434 -0.016239 -0.182416 0.006400 0.000998 31 H -0.017957 0.005767 -0.001687 -0.000800 0.000035 -0.000049 32 O 0.001929 0.000118 -0.000045 0.000624 -0.000001 -0.000029 33 C -0.000052 0.000118 0.000013 -0.000272 0.000000 -0.000030 34 O 0.001799 0.000011 -0.000002 0.000080 0.000000 -0.000001 35 O 0.000364 0.000002 0.000000 0.000150 0.000000 0.000000 36 Na -0.000016 0.000059 0.000047 -0.000261 -0.000005 0.000047 37 C -0.417325 -0.039771 -0.044371 0.156016 0.020620 -0.025479 38 H -0.078064 0.008755 -0.009142 0.004793 0.000003 -0.001080 39 H -0.076544 -0.008739 0.008907 0.003528 -0.000074 0.004904 40 O 0.033169 -0.000048 -0.000629 -0.005797 0.000098 -0.000133 41 H 0.002632 -0.000065 0.000062 -0.000611 0.000001 0.000014 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 C 5.510840 0.433905 0.438773 -0.004286 -0.043359 -0.028792 44 H 0.433905 0.565428 -0.036964 -0.049352 -0.005202 -0.008323 45 H 0.438773 -0.036964 0.566779 -0.043820 -0.005284 0.008608 46 C -0.004286 -0.049352 -0.043820 5.457797 0.391392 0.420260 47 H -0.043359 -0.005202 -0.005284 0.391392 0.552715 -0.026075 48 H -0.028792 -0.008323 0.008608 0.420260 -0.026075 0.555311 49 H -0.027272 0.008636 -0.008422 0.416456 -0.026251 -0.033792 49 1 N 0.000006 2 C 0.000001 3 C -0.000001 4 H 0.000000 5 H 0.000000 6 C 0.000000 7 H 0.000000 8 C 0.000001 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.000002 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 C -0.000014 17 C 0.000000 18 H 0.000000 19 H 0.000000 20 C -0.000001 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 C 0.000014 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 O 0.000007 29 H -0.000030 30 C -0.000725 31 H 0.000009 32 O 0.000008 33 C 0.000020 34 O 0.000000 35 O 0.000000 36 Na -0.000005 37 C -0.021573 38 H 0.004893 39 H -0.001042 40 O -0.000019 41 H -0.000008 42 H 0.000000 43 C -0.027272 44 H 0.008636 45 H -0.008422 46 C 0.416456 47 H -0.026251 48 H -0.033792 49 H 0.555498 Mulliken atomic charges: 1 1 N 0.035312 2 C 0.258667 3 C -0.318891 4 H 0.231684 5 H 0.176887 6 C -0.431234 7 H 0.167910 8 C -0.505153 9 H 0.184340 10 H 0.166397 11 H 0.182975 12 C -0.696286 13 H 0.169190 14 H 0.170505 15 H 0.240185 16 C -0.077959 17 C -0.244927 18 H 0.188431 19 H 0.184709 20 C -0.502872 21 H 0.184752 22 H 0.162875 23 H 0.183505 24 C -0.511129 25 H 0.176499 26 H 0.175698 27 H 0.200555 28 O 0.424465 29 H 0.127444 30 C -0.398063 31 H 0.112076 32 O -0.637885 33 C 0.327031 34 O -0.617006 35 O -0.606335 36 Na 0.840660 37 C -0.149037 38 H 0.131846 39 H 0.135034 40 O -0.504851 41 H 0.530497 42 H 0.182812 43 C -0.170712 44 H 0.139212 45 H 0.137952 46 C -0.560014 47 H 0.134977 48 H 0.133661 49 H 0.133610 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.035312 2 C 0.258667 3 C 0.089680 6 C -0.080511 8 C 0.028559 12 C -0.116405 16 C -0.077959 17 C 0.128212 20 C 0.028260 24 C 0.041623 28 O 0.424465 30 C -0.158543 32 O -0.107388 33 C 0.327031 34 O -0.617006 35 O -0.606335 36 Na 0.840660 37 C 0.117843 40 O -0.504851 43 C 0.106453 46 C -0.157767 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 N -0.644836 2 C -0.186213 3 C -0.283964 4 H 0.183874 5 H 0.460639 6 C -0.919176 7 H 0.547162 8 C -1.339289 9 H 0.510340 10 H 0.333578 11 H 0.697389 12 C -1.285962 13 H 0.433792 14 H 0.700474 15 H 0.175231 16 C -0.208441 17 C -0.505070 18 H 0.159212 19 H 0.561428 20 C -1.395377 21 H 0.629559 22 H 0.266137 23 H 0.692931 24 C -1.384778 25 H 0.511701 26 H 0.753749 27 H 0.164670 28 O 0.723538 29 H 0.365874 30 C -0.229211 31 H 0.190876 32 O -0.423426 33 C 0.158877 34 O -0.866230 35 O -0.426884 36 Na 0.914192 37 C -1.197204 38 H 0.503173 39 H 0.358136 40 O -0.056318 41 H 0.249843 42 H 0.328723 43 C -0.388624 44 H 0.219876 45 H 0.372012 46 C -2.103385 47 H 1.150671 48 H 0.188020 49 H 0.338714 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.644836 2 C -0.186213 3 C 0.360549 4 H 0.000000 5 H 0.000000 6 C -0.043291 7 H 0.000000 8 C 0.202018 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.023535 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 C -0.208441 17 C 0.215570 18 H 0.000000 19 H 0.000000 20 C 0.193249 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 C 0.045341 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 O 0.723538 29 H 0.000000 30 C 0.327538 31 H 0.000000 32 O -0.173583 33 C 0.158877 34 O -0.866230 35 O -0.426884 36 Na 0.914192 37 C -0.335896 38 H 0.000000 39 H 0.000000 40 O -0.056318 41 H 0.000000 42 H 0.000000 43 C 0.203264 44 H 0.000000 45 H 0.000000 46 C -0.425980 47 H 0.000000 48 H 0.000000 49 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 12142.4664 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 12.8903 Y= -10.9174 Z= 8.3003 Tot= 18.8214 Quadrupole moment (field-independent basis, Debye-Ang): XX= -160.6396 YY= -126.5553 ZZ= -119.9670 XY= 43.6825 XZ= -6.9468 YZ= 32.4488 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.9190 YY= 9.1653 ZZ= 15.7536 XY= 43.6825 XZ= -6.9468 YZ= 32.4488 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1138.0182 YYY= -120.3627 ZZZ= 7.4588 XYY= 441.7098 XXY= -82.2104 XXZ= 40.1559 XZZ= 354.4439 YZZ= -16.7577 YYZ= 115.2710 XYZ= -13.4629 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -11387.6420 YYYY= -4089.6364 ZZZZ= -1302.3906 XXXY= 1136.7000 XXXZ= -217.0558 YYYX= 1350.9065 YYYZ= 440.2803 ZZZX= -18.1195 ZZZY= 1.2684 XXYY= -2585.0088 XXZZ= -2066.7122 YYZZ= -778.1996 XXYZ= 69.2087 YYXZ= -34.0932 ZZXY= 364.5843 N-N= 1.944317800227D+03 E-N=-6.575277805697D+03 KE= 1.139269674733D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 342.230 -58.556 387.389 14.237 -22.309 282.468 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000964564 -0.000274087 0.000009507 2 6 -0.000029823 -0.000105279 -0.000197465 3 6 -0.000046097 -0.000029190 0.000073440 4 1 0.000007994 0.000002584 -0.000007785 5 1 0.000035766 0.000014858 -0.000000428 6 6 -0.000004118 0.000024151 -0.000006431 7 1 -0.000003908 -0.000005852 -0.000001960 8 6 0.000032485 0.000103049 0.000063305 9 1 0.000014655 -0.000038664 0.000024932 10 1 0.000005214 -0.000005096 -0.000008379 11 1 -0.000005262 0.000003840 -0.000008328 12 6 0.000042387 0.000012617 0.000016703 13 1 0.000002646 0.000013152 0.000019709 14 1 0.000008501 -0.000002536 -0.000004937 15 1 -0.000008421 -0.000011226 0.000006009 16 6 -0.000019232 -0.000001174 0.000220990 17 6 -0.000053252 -0.000060911 -0.000060594 18 1 0.000000548 0.000009605 -0.000001008 19 1 0.000029856 0.000011981 -0.000013011 20 6 0.000020014 0.000067564 -0.000096251 21 1 0.000007950 -0.000045218 -0.000010253 22 1 0.000002397 -0.000002825 0.000007371 23 1 -0.000006750 0.000005544 0.000009219 24 6 0.000043725 0.000003967 -0.000022097 25 1 -0.000008215 -0.000001634 -0.000023539 26 1 -0.000003002 -0.000001061 0.000006144 27 1 -0.000009114 -0.000005926 0.000006395 28 8 -0.000988947 0.000654966 -0.000050166 29 1 -0.000577147 -0.000258132 -0.000121096 30 6 0.003271046 0.000544468 -0.006189941 31 1 -0.000243572 0.000441658 0.000172356 32 8 0.000167552 0.000232506 -0.000051567 33 6 -0.000146554 -0.000063071 -0.000087513 34 8 0.000033833 0.000011674 0.000052818 35 8 0.000076107 0.000072553 0.000007793 36 11 -0.000012079 -0.000002748 -0.000015609 37 6 -0.004306266 -0.002222582 0.013810996 38 1 0.003160328 -0.000709584 -0.001902878 39 1 0.003268312 -0.000338638 -0.001862667 40 8 0.002359578 -0.000943879 0.000115448 41 1 -0.000155533 -0.000437365 0.000194836 42 1 0.000013854 0.000002414 -0.000006007 43 6 -0.001976542 0.008776818 -0.031714764 44 1 0.003751136 0.007976241 0.014545823 45 1 -0.003123019 -0.014193716 0.008911275 46 6 0.015354575 -0.009055523 0.016774299 47 1 -0.015139557 0.003036137 0.006978344 48 1 0.000651593 0.014594542 -0.006919115 49 1 -0.006460208 -0.007800971 -0.012643922 ------------------------------------------------------------------- Cartesian Forces: Max 0.031714764 RMS 0.004794228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016778870 RMS 0.002573163 Search for a saddle point. Step number 1 out of a maximum of 275 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.02153 0.00052 0.00112 0.00154 0.00177 Eigenvalues --- 0.00204 0.00218 0.00232 0.00252 0.00277 Eigenvalues --- 0.00296 0.00355 0.00414 0.00430 0.00528 Eigenvalues --- 0.00559 0.00610 0.00791 0.01057 0.01479 Eigenvalues --- 0.01504 0.01557 0.01792 0.02197 0.02294 Eigenvalues --- 0.03173 0.03528 0.03638 0.03792 0.03860 Eigenvalues --- 0.03903 0.03968 0.03985 0.04046 0.04120 Eigenvalues --- 0.04185 0.04254 0.04361 0.04444 0.04480 Eigenvalues --- 0.04552 0.04649 0.04671 0.04682 0.04693 Eigenvalues --- 0.04734 0.04748 0.04929 0.05543 0.05637 Eigenvalues --- 0.05825 0.06236 0.06346 0.06426 0.06654 Eigenvalues --- 0.07060 0.07149 0.07392 0.07831 0.08219 Eigenvalues --- 0.08610 0.08689 0.09495 0.09818 0.10380 Eigenvalues --- 0.10482 0.11508 0.11799 0.12002 0.12533 Eigenvalues --- 0.12548 0.12640 0.13319 0.13738 0.13914 Eigenvalues --- 0.14001 0.14301 0.14630 0.14841 0.15081 Eigenvalues --- 0.15197 0.15365 0.15658 0.16029 0.16454 Eigenvalues --- 0.16695 0.16950 0.17067 0.17482 0.18447 Eigenvalues --- 0.20903 0.21301 0.22693 0.22950 0.23473 Eigenvalues --- 0.25160 0.26059 0.26133 0.26264 0.26388 Eigenvalues --- 0.26674 0.26953 0.27803 0.28530 0.29646 Eigenvalues --- 0.30118 0.30176 0.30290 0.31338 0.31828 Eigenvalues --- 0.32608 0.32820 0.32906 0.33065 0.33449 Eigenvalues --- 0.33571 0.33621 0.33648 0.33691 0.33784 Eigenvalues --- 0.33870 0.33925 0.33973 0.34125 0.34192 Eigenvalues --- 0.34361 0.34727 0.34873 0.35522 0.36526 Eigenvalues --- 0.37515 0.37822 0.37887 0.38179 0.38261 Eigenvalues --- 0.38717 0.39280 0.40715 0.46788 0.63613 Eigenvalues --- 0.763421000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R51 R42 R36 R35 R41 1 0.68760 -0.65348 -0.19818 -0.11284 0.07535 A64 A75 R21 A67 A66 1 -0.07479 0.07034 -0.06037 0.05978 -0.04910 RFO step: Lambda0=1.043092226D-06 Lambda=-6.45640458D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02531913 RMS(Int)= 0.00055863 Iteration 2 RMS(Cart)= 0.00060118 RMS(Int)= 0.00020545 Iteration 3 RMS(Cart)= 0.00000115 RMS(Int)= 0.00020545 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020545 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90887 -0.00023 0.00000 -0.00030 -0.00029 2.90858 R2 2.90669 -0.00016 0.00000 -0.00035 -0.00035 2.90635 R3 2.27006 0.00090 0.00000 0.00099 0.00099 2.27105 R4 2.91720 0.00000 0.00000 0.00002 0.00002 2.91722 R5 2.91781 -0.00002 0.00000 -0.00002 -0.00002 2.91779 R6 2.88885 -0.00002 0.00000 0.00002 0.00002 2.88887 R7 2.06784 -0.00005 0.00000 -0.00004 -0.00004 2.06780 R8 2.06648 0.00002 0.00000 0.00004 0.00004 2.06652 R9 2.88730 0.00003 0.00000 0.00002 0.00002 2.88732 R10 4.75263 -0.00005 0.00000 -0.00301 -0.00300 4.74962 R11 2.06693 0.00001 0.00000 0.00000 0.00000 2.06693 R12 2.88771 0.00004 0.00000 -0.00003 -0.00003 2.88768 R13 2.06557 0.00001 0.00000 0.00003 0.00003 2.06559 R14 2.06344 0.00002 0.00000 0.00003 0.00003 2.06347 R15 2.05554 0.00001 0.00000 0.00001 0.00001 2.05555 R16 2.06277 0.00000 0.00000 0.00001 0.00001 2.06277 R17 2.06423 0.00002 0.00000 0.00002 0.00002 2.06426 R18 2.06022 -0.00001 0.00000 0.00000 0.00000 2.06022 R19 2.06003 0.00005 0.00000 -0.00008 -0.00008 2.05994 R20 4.55981 -0.00006 0.00000 -0.00271 -0.00271 4.55711 R21 5.53319 0.00021 0.00000 0.00468 0.00467 5.53786 R22 2.91695 -0.00003 0.00000 0.00007 0.00007 2.91701 R23 2.91570 -0.00002 0.00000 -0.00003 -0.00003 2.91567 R24 2.89122 0.00000 0.00000 0.00005 0.00005 2.89128 R25 2.06844 0.00001 0.00000 0.00001 0.00001 2.06845 R26 2.06578 0.00002 0.00000 0.00002 0.00002 2.06579 R27 2.06352 0.00002 0.00000 0.00002 0.00002 2.06354 R28 2.05502 0.00001 0.00000 0.00000 0.00000 2.05502 R29 2.06252 0.00001 0.00000 0.00001 0.00001 2.06253 R30 2.06313 0.00002 0.00000 0.00002 0.00002 2.06315 R31 2.06063 0.00000 0.00000 0.00003 0.00003 2.06066 R32 2.05887 0.00007 0.00000 -0.00003 -0.00003 2.05884 R33 4.93646 0.00011 0.00000 -0.00171 -0.00172 4.93474 R34 4.85689 -0.00018 0.00000 0.00106 0.00113 4.85802 R35 5.53790 0.00027 0.00000 -0.00776 -0.00787 5.53002 R36 4.33462 -0.00047 0.00000 -0.00399 -0.00393 4.33068 R37 2.08099 0.00030 0.00000 0.00178 0.00179 2.08278 R38 2.08533 0.00034 0.00000 0.00170 0.00170 2.08703 R39 2.89836 0.00116 0.00000 0.00574 0.00574 2.90410 R40 2.64705 0.00180 0.00000 -0.00079 -0.00078 2.64627 R41 2.50707 -0.00005 0.00000 0.00010 0.00010 2.50717 R42 2.26432 0.00037 0.00000 -0.00256 -0.00256 2.26175 R43 2.41528 -0.00003 0.00000 -0.00018 -0.00017 2.41510 R44 2.41522 0.00010 0.00000 -0.00003 -0.00003 2.41518 R45 5.04536 0.00004 0.00000 -0.00008 -0.00008 5.04528 R46 4.40544 -0.00004 0.00000 0.00015 0.00015 4.40560 R47 4.42431 -0.00003 0.00000 0.00011 0.00011 4.42442 R48 2.06792 0.00097 0.00000 0.00512 0.00512 2.07304 R49 2.06744 0.00102 0.00000 0.00526 0.00526 2.07270 R50 2.91018 0.00298 0.00000 -0.01241 -0.01241 2.89777 R51 2.30524 -0.00010 0.00000 0.00338 0.00338 2.30862 R52 2.02201 0.01673 0.00000 0.04600 0.04600 2.06800 R53 2.02201 0.01678 0.00000 0.04601 0.04601 2.06802 R54 2.91018 0.00273 0.00000 -0.01403 -0.01403 2.89615 R55 2.02201 0.01630 0.00000 0.04187 0.04187 2.06388 R56 2.02201 0.01586 0.00000 0.04292 0.04292 2.06493 R57 2.02201 0.01589 0.00000 0.04311 0.04311 2.06512 A1 2.15223 0.00007 0.00000 -0.00025 -0.00025 2.15198 A2 2.06898 -0.00012 0.00000 0.00016 0.00016 2.06915 A3 2.06188 0.00005 0.00000 0.00008 0.00007 2.06196 A4 1.89389 0.00001 0.00000 -0.00024 -0.00024 1.89365 A5 1.87289 0.00012 0.00000 0.00078 0.00078 1.87367 A6 1.88218 -0.00017 0.00000 0.00011 0.00012 1.88230 A7 1.96292 -0.00009 0.00000 -0.00030 -0.00029 1.96263 A8 1.92994 0.00011 0.00000 0.00014 0.00013 1.93007 A9 1.91921 0.00001 0.00000 -0.00045 -0.00046 1.91875 A10 1.88124 0.00004 0.00000 0.00004 0.00004 1.88127 A11 1.86181 0.00000 0.00000 0.00023 0.00023 1.86204 A12 1.99291 0.00000 0.00000 -0.00018 -0.00018 1.99273 A13 1.87233 0.00000 0.00000 -0.00008 -0.00008 1.87225 A14 1.91634 -0.00006 0.00000 0.00014 0.00014 1.91648 A15 1.93436 0.00003 0.00000 -0.00013 -0.00013 1.93422 A16 1.94129 0.00004 0.00000 -0.00018 -0.00018 1.94111 A17 1.92420 -0.00009 0.00000 0.00017 0.00017 1.92437 A18 1.90478 0.00002 0.00000 0.00010 0.00010 1.90488 A19 1.93648 0.00004 0.00000 -0.00010 -0.00010 1.93638 A20 1.85241 -0.00001 0.00000 0.00000 0.00001 1.85241 A21 1.90281 0.00001 0.00000 0.00001 0.00001 1.90281 A22 1.86868 0.00007 0.00000 0.00017 0.00017 1.86885 A23 1.97977 -0.00001 0.00000 0.00005 0.00005 1.97982 A24 1.93940 -0.00002 0.00000 0.00000 0.00000 1.93940 A25 1.88176 -0.00002 0.00000 -0.00011 -0.00011 1.88165 A26 1.88740 -0.00002 0.00000 -0.00006 -0.00006 1.88734 A27 1.90356 0.00001 0.00000 -0.00005 -0.00005 1.90352 A28 1.87027 0.00006 0.00000 0.00014 0.00014 1.87041 A29 1.95232 -0.00003 0.00000 -0.00024 -0.00024 1.95208 A30 1.93160 -0.00007 0.00000 0.00034 0.00034 1.93194 A31 1.88839 0.00000 0.00000 -0.00008 -0.00008 1.88831 A32 1.89639 0.00007 0.00000 -0.00011 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-0.00001 0.00000 0.00019 0.00019 -3.03312 D54 -0.97929 -0.00002 0.00000 0.00018 0.00018 -0.97911 D55 -3.12085 0.00002 0.00000 0.00032 0.00032 -3.12053 D56 -0.99935 0.00000 0.00000 0.00014 0.00014 -0.99921 D57 1.05467 -0.00001 0.00000 0.00014 0.00014 1.05481 D58 0.83396 -0.00001 0.00000 0.00015 0.00015 0.83411 D59 -1.29593 0.00003 0.00000 0.00025 0.00025 -1.29567 D60 2.98281 0.00002 0.00000 0.00021 0.00021 2.98303 D61 -1.24563 -0.00006 0.00000 -0.00028 -0.00028 -1.24592 D62 2.90766 -0.00002 0.00000 -0.00018 -0.00018 2.90748 D63 0.90322 -0.00003 0.00000 -0.00022 -0.00022 0.90300 D64 2.89111 -0.00008 0.00000 0.00026 0.00027 2.89138 D65 0.76123 -0.00004 0.00000 0.00036 0.00036 0.76159 D66 -1.24322 -0.00005 0.00000 0.00032 0.00032 -1.24290 D67 2.94852 -0.00003 0.00000 -0.00008 -0.00008 2.94845 D68 -1.25961 -0.00001 0.00000 0.00003 0.00003 -1.25958 D69 0.89070 -0.00003 0.00000 -0.00017 -0.00017 0.89053 D70 -1.25315 0.00000 0.00000 0.00004 0.00004 -1.25311 D71 0.82190 0.00001 0.00000 0.00015 0.00015 0.82205 D72 2.97222 -0.00001 0.00000 -0.00005 -0.00005 2.97216 D73 0.90474 0.00002 0.00000 -0.00041 -0.00042 0.90433 D74 2.97979 0.00003 0.00000 -0.00030 -0.00030 2.97949 D75 -1.15308 0.00001 0.00000 -0.00050 -0.00051 -1.15359 D76 3.00244 -0.00003 0.00000 0.00009 0.00009 3.00253 D77 -1.20871 -0.00001 0.00000 0.00002 0.00002 -1.20869 D78 0.91531 -0.00006 0.00000 -0.00003 -0.00003 0.91528 D79 0.94002 -0.00001 0.00000 0.00019 0.00019 0.94021 D80 3.01206 0.00000 0.00000 0.00012 0.00012 3.01218 D81 -1.14710 -0.00004 0.00000 0.00006 0.00007 -1.14704 D82 -1.23360 0.00001 0.00000 0.00056 0.00056 -1.23305 D83 0.83843 0.00002 0.00000 0.00049 0.00049 0.83892 D84 2.96246 -0.00003 0.00000 0.00043 0.00043 2.96289 D85 -1.07812 -0.00258 0.00000 -0.03877 -0.03804 -1.11616 D86 3.11059 0.00177 0.00000 0.03024 0.02957 3.14016 D87 1.01591 -0.00039 0.00000 -0.00431 -0.00429 1.01162 D88 -3.09060 -0.00182 0.00000 -0.03522 -0.03452 -3.12512 D89 1.09810 0.00253 0.00000 0.03380 0.03309 1.13119 D90 -0.99658 0.00037 0.00000 -0.00076 -0.00077 -0.99734 D91 1.02722 -0.00210 0.00000 -0.03741 -0.03673 0.99049 D92 -1.06726 0.00225 0.00000 0.03161 0.03089 -1.03637 D93 3.12124 0.00009 0.00000 -0.00295 -0.00297 3.11827 D94 -2.68064 -0.00009 0.00000 -0.01622 -0.01618 -2.69682 D95 -0.64342 -0.00026 0.00000 -0.01501 -0.01503 -0.65844 D96 1.50095 -0.00013 0.00000 -0.01521 -0.01520 1.48575 D97 -0.05183 -0.00012 0.00000 -0.00188 -0.00187 -0.05370 D98 3.08731 0.00000 0.00000 -0.00181 -0.00181 3.08550 D99 -2.97571 -0.00023 0.00000 -0.00006 -0.00004 -2.97576 D100 1.04711 -0.00161 0.00000 -0.03453 -0.03458 1.01252 D101 -1.04729 0.00159 0.00000 0.02591 0.02595 -1.02134 D102 3.14150 -0.00006 0.00000 -0.00547 -0.00545 3.13605 D103 -3.11787 -0.00186 0.00000 -0.03543 -0.03522 3.13009 D104 1.07092 0.00134 0.00000 0.02501 0.02531 1.09623 D105 -1.02348 -0.00031 0.00000 -0.00637 -0.00610 -1.02957 D106 -1.07640 -0.00131 0.00000 -0.03361 -0.03392 -1.11032 D107 3.11239 0.00189 0.00000 0.02683 0.02661 3.13901 D108 1.01800 0.00024 0.00000 -0.00454 -0.00479 1.01320 D109 -1.77908 -0.00020 0.00000 -0.00304 -0.00302 -1.78210 D110 -3.14147 -0.00001 0.00000 0.00068 0.00071 -3.14075 D111 -1.04707 0.00015 0.00000 0.00167 0.00172 -1.04535 D112 1.04733 -0.00020 0.00000 -0.00139 -0.00140 1.04592 D113 -1.04707 0.00159 0.00000 0.03039 0.03045 -1.01662 D114 1.04733 0.00176 0.00000 0.03138 0.03145 1.07878 D115 -3.14147 0.00141 0.00000 0.02832 0.02833 -3.11314 D116 1.04733 -0.00155 0.00000 -0.02950 -0.02956 1.01776 D117 -3.14146 -0.00139 0.00000 -0.02851 -0.02855 3.11317 D118 -1.04707 -0.00174 0.00000 -0.03157 -0.03168 -1.07875 Item Value Threshold Converged? Maximum Force 0.016779 0.000450 NO RMS Force 0.002573 0.000300 NO Maximum Displacement 0.142654 0.001800 NO RMS Displacement 0.025092 0.001200 NO Predicted change in Energy=-3.374063D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.008299 -1.693849 0.033855 2 6 0 -1.230729 -1.553548 1.354727 3 6 0 0.123209 -0.874663 1.056302 4 1 0 -0.066581 0.189608 0.887043 5 1 0 0.723081 -0.956686 1.966955 6 6 0 0.868597 -1.464294 -0.140037 7 1 0 1.166988 -2.499205 0.050398 8 6 0 -1.062537 -2.971207 1.942926 9 1 0 -0.677163 -2.853642 2.957815 10 1 0 -0.358689 -3.588619 1.389212 11 1 0 -2.021668 -3.489051 2.001531 12 6 0 -2.066788 -0.692236 2.301378 13 1 0 -1.484657 -0.560450 3.216255 14 1 0 -3.008575 -1.174718 2.563735 15 1 0 -2.255870 0.288292 1.864258 16 6 0 -1.348139 -2.094921 -1.296065 17 6 0 0.008901 -1.366579 -1.399580 18 1 0 -0.181136 -0.312775 -1.626463 19 1 0 0.528619 -1.788957 -2.263589 20 6 0 -1.192206 -3.629876 -1.308338 21 1 0 -0.911825 -3.918281 -2.323533 22 1 0 -0.418703 -3.989686 -0.633931 23 1 0 -2.135994 -4.120611 -1.064010 24 6 0 -2.282906 -1.664832 -2.428375 25 1 0 -1.751392 -1.819307 -3.369436 26 1 0 -3.195271 -2.261725 -2.448499 27 1 0 -2.557362 -0.614133 -2.340657 28 8 0 -3.187918 -1.464085 0.034510 29 1 0 -5.310088 -0.204904 0.755357 30 6 0 -5.036206 0.782685 0.349878 31 1 0 -4.779395 1.413901 1.218976 32 8 0 -2.709982 2.667126 -0.892023 33 6 0 -1.692774 3.027596 -0.120283 34 8 0 -1.392303 2.324863 0.904028 35 8 0 -1.040010 4.079600 -0.437496 36 11 0 0.367805 3.768463 1.407208 37 6 0 -6.271022 1.376125 -0.346372 38 1 0 -6.532941 0.737090 -1.198694 39 1 0 -6.010821 2.360935 -0.753150 40 8 0 -3.940571 0.631159 -0.508950 41 1 0 -3.270447 1.647468 -0.611544 42 1 0 1.794634 -0.905028 -0.296462 43 6 0 -7.480066 1.511247 0.587101 44 1 0 -7.208926 2.139892 1.440838 45 1 0 -7.737571 0.526205 0.988326 46 6 0 -8.705064 2.110796 -0.111980 47 1 0 -9.550415 2.196791 0.574165 48 1 0 -8.484662 3.108948 -0.498163 49 1 0 -9.019493 1.489275 -0.954054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.539156 0.000000 3 C 2.501957 1.543726 0.000000 4 H 2.836478 2.147688 1.094231 0.000000 5 H 3.426473 2.132708 1.093555 1.761751 0.000000 6 C 2.891273 2.578654 1.527906 2.159825 2.172155 7 H 3.275869 2.888700 2.177259 3.074310 2.499922 8 C 2.484082 1.544028 2.566631 3.478156 2.692081 9 H 3.415638 2.136953 2.858794 3.731257 2.557524 10 H 2.854533 2.214307 2.776439 3.822630 2.903633 11 H 2.663584 2.188632 3.511264 4.312422 3.734664 12 C 2.479578 1.528725 2.525783 2.603617 2.822259 13 H 3.418547 2.125091 2.710970 2.828207 2.567462 14 H 2.769538 2.183106 3.488619 3.650756 3.785360 15 H 2.709344 2.168619 2.768623 2.399516 3.230273 16 C 1.537972 2.708056 3.031093 3.409902 4.028999 17 C 2.496184 3.026194 2.507271 2.766959 3.465779 18 H 2.828876 3.395387 2.757820 2.565779 3.760968 19 H 3.423923 4.030252 3.467271 3.767687 4.316016 20 C 2.493129 3.377061 3.861741 4.546998 4.641316 21 H 3.421642 4.384434 4.664568 5.281760 5.463721 22 H 2.871170 3.247909 3.585237 4.461373 4.155402 23 H 2.666607 3.641374 4.487305 5.164017 5.231776 24 C 2.477665 3.928271 4.307752 4.398072 5.371811 25 H 3.415279 4.760193 4.898330 4.999194 5.945099 26 H 2.809531 4.338832 5.021939 5.188793 6.045894 27 H 2.665627 4.037118 4.335051 4.155483 5.425327 28 O 1.201788 2.362534 3.514974 3.633767 4.391778 29 H 3.693147 4.338116 5.482687 5.259976 6.199377 30 C 3.924451 4.577047 5.464925 5.033633 6.229746 31 H 4.329157 4.627873 5.412902 4.880542 6.037913 32 O 4.513060 5.005014 4.936315 4.036179 5.752538 33 C 4.734486 4.834875 4.462036 3.422482 5.105626 34 O 4.157727 3.907852 3.543576 2.513392 4.046385 35 O 5.873029 5.914457 5.303700 4.223033 5.852696 36 Na 6.113003 5.557145 4.662786 3.642453 4.771432 37 C 5.266890 6.072996 6.922408 6.436166 7.727287 38 H 5.282143 6.315096 7.210207 6.816440 8.095682 39 H 5.751594 6.528063 7.167255 6.537499 7.984424 40 O 3.071477 3.948351 4.607800 4.141445 5.513711 41 H 3.629594 4.274713 4.545300 3.825687 5.420198 42 H 3.897903 3.507111 2.150478 2.462323 2.504785 43 C 6.365450 7.002601 7.982637 7.536342 8.676768 44 H 6.612390 7.027642 7.936978 7.424513 8.531256 45 H 6.218055 6.840951 7.984917 7.679039 8.645190 46 C 7.703457 8.452475 9.392351 8.905751 10.130219 47 H 8.503678 9.159230 10.160969 9.698958 10.836467 48 H 8.080420 8.819955 9.611501 9.016953 10.362853 49 H 7.763059 8.674911 9.654984 9.232194 10.461012 6 7 8 9 10 6 C 0.000000 7 H 1.093775 0.000000 8 C 3.215401 2.962302 0.000000 9 H 3.730462 3.461155 1.091940 0.000000 10 H 2.890949 2.303679 1.087749 1.761287 0.000000 11 H 4.127903 3.867071 1.091572 1.768026 1.774921 12 C 3.895262 4.334669 2.516091 2.652101 3.484061 13 H 4.197551 4.562088 2.758859 2.444906 3.711563 14 H 4.735684 5.050392 2.720265 2.899925 3.772044 15 H 4.105003 4.772440 3.471968 3.682380 4.342280 16 C 2.578373 2.881366 3.367568 4.372798 3.228135 17 C 1.528095 2.174038 3.859425 4.654990 3.584682 18 H 2.153461 3.067536 4.537033 5.264755 4.456116 19 H 2.174963 2.503298 4.650190 5.463563 4.167620 20 C 3.209608 2.947945 3.319846 4.366677 2.823690 21 H 3.736256 3.459883 4.372910 5.392695 3.768171 22 H 2.877268 2.281284 2.844646 3.775981 2.063386 23 H 4.115497 3.844549 3.393392 4.461891 3.075732 24 C 3.899830 4.329233 4.722731 5.744799 4.688020 25 H 4.173655 4.546919 5.479287 6.500609 5.264486 26 H 4.741298 5.032910 4.933207 5.993284 4.953268 27 H 4.159651 4.810554 5.112670 6.051806 5.252966 28 O 4.060269 4.476264 3.229662 4.096397 3.788588 29 H 6.368983 6.907481 5.206193 5.773268 6.030559 30 C 6.336847 7.024251 5.693817 6.247036 6.485960 31 H 6.483112 7.213699 5.793817 6.169586 6.678086 32 O 5.517277 6.527636 6.522408 7.030823 7.061654 33 C 5.170889 6.225183 6.374925 6.715289 6.916116 34 O 4.534254 5.527232 5.407071 5.616616 6.022710 35 O 5.870777 6.956260 7.441828 7.728495 7.912183 36 Na 5.479645 6.462452 6.910573 6.881032 7.392886 37 C 7.686659 8.396405 7.160203 7.752409 7.913066 38 H 7.794204 8.445280 7.317552 8.028702 7.970596 39 H 7.895232 8.705607 7.757969 8.331325 8.481362 40 O 5.258813 6.016578 5.222243 5.900180 5.851446 41 H 5.199718 6.109328 5.721219 6.302811 6.316483 42 H 1.093066 1.748042 4.177006 4.527382 3.831443 43 C 8.892848 9.546901 7.944516 8.423302 8.795795 44 H 8.985305 9.675251 8.009590 8.360653 8.929964 45 H 8.905134 9.451136 7.596001 8.071654 8.458154 46 C 10.219444 10.896600 9.405191 9.925547 10.217577 47 H 11.066591 11.712790 10.031241 10.484429 10.891423 48 H 10.417593 11.176164 9.900260 10.414091 10.698178 49 H 10.351836 10.985504 9.570869 10.186172 10.309482 11 12 13 14 15 11 H 0.000000 12 C 2.813204 0.000000 13 H 3.215686 1.092357 0.000000 14 H 2.578022 1.090222 1.767890 0.000000 15 H 3.787084 1.090074 1.772858 1.787801 0.000000 16 C 3.642990 3.927541 4.768047 4.301381 4.060951 17 C 4.493957 4.296547 4.917977 4.984962 4.303536 18 H 5.161261 4.373512 5.021197 5.127876 4.104989 19 H 5.252193 5.364500 5.965836 6.015987 5.395133 20 C 3.415124 4.735470 5.475294 4.931526 5.152552 21 H 4.485774 5.755963 6.503262 5.984053 6.085992 22 H 3.125026 4.712260 5.264964 4.985634 5.283675 23 H 3.132009 4.804621 5.605324 4.753969 5.294105 24 C 4.797924 4.833550 5.806781 5.068330 4.716155 25 H 5.631019 5.790328 6.710231 6.099059 5.664629 26 H 4.763028 5.128167 6.157107 5.132146 5.097541 27 H 5.235143 4.668539 5.659757 4.956906 4.311216 28 O 3.054472 2.644120 3.720370 2.552034 2.699540 29 H 4.811681 3.625833 4.562494 3.083461 3.286511 30 C 5.482985 3.847231 4.757481 3.583835 3.204378 31 H 5.679471 3.600784 4.329258 3.412496 2.837528 32 O 6.837027 4.679404 5.366247 5.176020 3.669081 33 C 6.861264 4.454378 4.904066 5.157008 3.429179 34 O 5.949975 3.392699 3.698642 4.196908 2.411517 35 O 8.012302 5.596975 5.922640 6.363215 4.598957 36 Na 7.663830 5.159905 5.044179 6.096928 4.382255 37 C 6.873107 5.381848 6.273111 5.061530 4.710808 38 H 6.960840 5.851496 6.830853 5.498367 5.279814 39 H 7.597628 5.848709 6.691549 5.702285 5.024573 40 O 5.192382 3.627724 4.618289 3.683911 2.930511 41 H 5.896730 3.925318 4.766129 4.256255 3.001054 42 H 5.149961 4.658823 4.817848 5.596810 4.743343 43 C 7.536424 6.090785 6.866535 5.578146 5.515340 44 H 7.675091 5.933217 6.573523 5.467219 5.304760 45 H 7.058357 5.946972 6.726322 5.266730 5.556339 46 C 8.971789 7.599210 8.387310 7.099580 6.987070 47 H 9.541919 8.205755 8.924095 7.623722 7.649647 48 H 9.568299 7.967154 8.732780 7.596877 7.234293 49 H 9.082332 7.981036 8.852491 7.456730 7.425082 16 17 18 19 20 16 C 0.000000 17 C 1.543618 0.000000 18 H 2.155714 1.094574 0.000000 19 H 2.133527 1.093170 1.757497 0.000000 20 C 1.542904 2.563883 3.482330 2.694945 0.000000 21 H 2.137920 2.865765 3.744260 2.571477 1.091976 22 H 2.211878 2.765818 3.815918 2.897656 1.087472 23 H 2.185860 3.506833 4.317110 3.738418 1.091445 24 C 1.529997 2.529773 2.624606 2.819084 2.511077 25 H 2.130128 2.680285 2.788064 2.534220 2.799817 26 H 2.183534 3.488299 3.682276 3.758332 2.680312 27 H 2.178561 2.835050 2.499468 3.302943 3.467570 28 O 2.356517 3.505107 3.622856 4.381718 3.236783 29 H 4.845363 5.855330 5.656046 6.761196 5.739880 30 C 4.958991 5.756131 5.355153 6.664145 6.082493 31 H 5.514598 6.125005 5.676435 7.110667 6.685427 32 O 4.969402 4.890881 3.976717 5.676831 6.490701 33 C 5.267013 4.882733 3.963800 5.720798 6.781149 34 O 4.937293 4.571295 3.850642 5.535997 6.355590 35 O 6.241538 5.629093 4.630796 6.343120 7.759997 36 Na 6.680675 5.863065 5.114782 6.662246 8.033881 37 C 6.097939 6.933190 6.448080 7.741356 7.195819 38 H 5.908633 6.874699 6.452180 7.574995 6.899701 39 H 6.472250 7.109803 6.472761 7.890964 7.708250 40 O 3.843406 4.514699 4.034005 5.376744 5.133123 41 H 4.262548 4.523230 3.796901 5.382488 5.714453 42 H 3.506006 2.149126 2.454248 2.500743 4.167722 43 C 7.358756 8.265193 7.842276 9.119036 8.340325 44 H 7.731307 8.512365 8.050698 9.435478 8.777763 45 H 7.274172 8.324215 8.039945 9.179587 8.086376 46 C 8.556545 9.470124 8.990256 10.251752 9.530458 47 H 9.444252 10.391045 9.946058 11.203838 10.361155 48 H 8.868307 9.642796 9.051508 10.408912 9.962332 49 H 8.474261 9.479783 9.045224 10.179791 9.359362 21 22 23 24 25 21 H 0.000000 22 H 1.761541 0.000000 23 H 1.768029 1.775161 0.000000 24 C 2.639864 3.478538 2.813170 0.000000 25 H 2.490878 3.737592 3.280078 1.091772 0.000000 26 H 2.823813 3.740031 2.548399 1.090456 1.768797 27 H 3.691271 4.345243 3.755366 1.089491 1.777757 28 O 4.094392 3.807102 3.061115 2.631568 3.711690 29 H 6.527898 6.338796 5.358893 4.629403 5.681948 30 C 6.801230 6.713027 5.869636 4.614075 5.603005 31 H 7.479280 7.186630 6.544496 5.386486 6.377771 32 O 6.974967 7.044836 6.814134 4.616127 5.213881 33 C 7.328670 7.150478 7.223845 5.262550 5.835487 34 O 7.044492 6.571662 6.780147 5.274064 5.963689 35 O 8.218252 8.095553 8.296817 6.205392 6.625665 36 Na 8.639555 8.060627 8.637906 7.159515 7.650523 37 C 7.788511 7.945078 6.915749 5.430215 6.306882 38 H 7.384760 7.748889 6.553514 5.034297 5.840420 39 H 8.239807 8.462647 7.557868 5.736770 6.516296 40 O 5.758768 5.811314 5.113111 3.421055 4.356566 41 H 6.282640 6.317471 5.895968 3.904797 4.683164 42 H 4.529198 3.811543 5.136044 4.663549 4.780521 43 C 9.005184 9.034048 7.937449 6.796399 7.717803 44 H 9.514485 9.379953 8.438176 7.328875 8.282432 45 H 8.792762 8.751617 7.561921 6.799107 7.766972 46 C 10.098283 10.303014 9.104366 7.801613 8.626140 47 H 10.973422 11.095952 9.877593 8.760369 9.617994 48 H 10.491033 10.745638 9.638065 8.060799 8.824332 49 H 9.841311 10.202699 8.880623 7.583114 8.343026 26 27 28 29 30 26 H 0.000000 27 H 1.770061 0.000000 28 O 2.607991 2.600277 0.000000 29 H 4.355187 4.162965 2.570751 0.000000 30 C 4.526410 3.915961 2.926363 1.102160 0.000000 31 H 5.428632 4.660616 3.495506 1.765534 1.104409 32 O 5.191501 3.590055 4.260726 4.209866 3.241104 33 C 5.971181 4.351984 4.736519 4.929581 4.054530 34 O 5.960446 4.530237 4.282105 4.665927 3.995426 35 O 6.992973 5.287297 5.963953 6.165504 5.240152 36 Na 7.995320 6.466084 6.473563 6.960677 6.263877 37 C 5.207028 4.661499 4.209204 2.153336 1.536784 38 H 4.657783 4.351450 4.189886 2.490188 2.154152 39 H 5.671906 4.826758 4.818710 3.057802 2.158106 40 O 3.561754 2.611354 2.291698 2.042805 1.400344 41 H 4.319935 2.934818 3.178986 3.075685 2.188626 42 H 5.600986 4.816973 5.024730 7.216202 7.065869 43 C 6.466038 6.109175 5.251713 2.771694 2.561157 44 H 7.114113 6.597076 5.579867 3.094114 2.784406 45 H 6.341672 6.262353 5.056714 2.545872 2.787610 46 C 7.411888 7.084242 6.575723 4.200072 3.929085 47 H 8.330830 8.080859 7.360340 4.876612 4.735830 48 H 7.786244 7.238025 7.017967 4.757189 4.245294 49 H 7.086955 6.935858 6.611116 4.421766 4.250421 31 32 33 34 35 31 H 0.000000 32 O 3.210819 0.000000 33 C 3.731602 1.326738 0.000000 34 O 3.521567 2.253713 1.278018 0.000000 35 O 4.881890 2.233939 1.278060 2.236716 0.000000 36 Na 5.663308 3.996521 2.669850 2.331341 2.341300 37 C 2.162567 3.826934 4.872251 5.124989 5.889021 38 H 3.062373 4.293495 5.462290 5.776559 6.474881 39 H 2.510492 3.317918 4.414804 4.906960 5.269004 40 O 2.074136 2.409617 3.308560 3.370284 4.506674 41 H 2.383753 1.196868 2.152939 2.506642 3.304605 42 H 7.133852 5.779839 5.259143 4.693606 5.735993 43 C 2.775314 5.126165 6.024322 6.150063 7.008606 44 H 2.545370 5.095166 5.801125 5.844269 6.733953 45 H 3.097097 5.778919 6.635174 6.595810 7.714720 46 C 4.203330 6.071160 7.071973 7.386107 7.920556 47 H 4.877636 7.011594 7.931899 8.165783 8.774704 48 H 4.421624 5.804934 6.802879 7.272035 7.507908 49 H 4.765099 6.418809 7.532756 7.894600 8.405282 36 37 38 39 40 36 Na 0.000000 37 C 7.271338 0.000000 38 H 7.974976 1.097005 0.000000 39 H 6.880055 1.096825 1.762950 0.000000 40 O 5.663607 2.452022 2.684651 2.708818 0.000000 41 H 4.670210 3.024466 3.437644 2.835267 1.221669 42 H 5.174925 8.382182 8.535754 8.473501 5.941178 43 C 8.207111 1.533432 2.164585 2.162620 3.808399 44 H 7.749853 2.158037 3.064627 2.509562 4.093910 45 H 8.739841 2.157440 2.505725 3.062783 4.082898 46 C 9.347339 2.553280 2.790364 2.780758 5.004728 47 H 10.076468 3.503612 3.791953 3.783839 5.924078 48 H 9.079184 2.815300 3.150503 2.597004 5.175743 49 H 9.944426 2.817121 2.609324 3.138831 5.170099 41 42 43 44 45 41 H 0.000000 42 H 5.680630 0.000000 43 C 4.379063 9.624922 0.000000 44 H 4.468374 9.661979 1.094340 0.000000 45 H 4.875654 9.724301 1.094348 1.757333 0.000000 46 C 5.477161 10.925790 1.532578 2.156506 2.158158 47 H 6.414488 11.793618 2.180937 2.497385 2.499759 48 H 5.416347 11.037057 2.177077 2.515213 3.072191 49 H 5.761411 11.095515 2.178411 3.071964 2.518664 46 47 48 49 46 C 0.000000 47 H 1.092158 0.000000 48 H 1.092713 1.765715 0.000000 49 H 1.092814 1.765761 1.765565 0.000000 Symmetry turned off by external request. Stoichiometry C14H28NNaO5 Framework group C1[X(C14H28NNaO5)] Deg. of freedom 141 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2715404 0.1910362 0.1383181 Standard basis: 6-311+G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 638 basis functions, 994 primitive gaussians, 659 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1942.5286187935 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 49. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 638 RedAO= T NBF= 638 NBsUse= 638 1.00D-06 NBFU= 638 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 7.60D-03 ExpMax= 3.62D+04 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not 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. Error on total polarization charges = 0.02159 SCF Done: E(RB3LYP) = -1143.85844076 A.U. after 13 cycles Convg = 0.2939D-08 -V/T = 2.0042 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000003927 -0.000018934 0.000002176 2 6 -0.000010280 -0.000016824 -0.000012213 3 6 -0.000003770 0.000003223 0.000006807 4 1 -0.000010007 0.000014830 -0.000005239 5 1 -0.000000299 0.000003625 -0.000000516 6 6 0.000000936 -0.000000535 -0.000000291 7 1 0.000002308 0.000000995 -0.000004482 8 6 0.000008076 -0.000001849 -0.000008246 9 1 0.000000925 -0.000002250 -0.000002009 10 1 0.000000875 -0.000000447 -0.000001557 11 1 0.000000816 -0.000001367 -0.000002485 12 6 0.000001342 -0.000010725 0.000005939 13 1 0.000005064 0.000006468 -0.000003693 14 1 0.000005553 -0.000006885 0.000008436 15 1 0.000017009 0.000008368 0.000016240 16 6 -0.000012443 -0.000008640 0.000014858 17 6 -0.000001749 0.000005507 -0.000005694 18 1 0.000000547 0.000001022 -0.000001438 19 1 -0.000002166 -0.000000422 -0.000002271 20 6 0.000011400 0.000003146 -0.000006161 21 1 -0.000002279 0.000000436 -0.000002967 22 1 -0.000000196 -0.000000883 -0.000003547 23 1 0.000000312 0.000000358 0.000000353 24 6 0.000000402 -0.000007299 -0.000003929 25 1 -0.000002804 -0.000000669 -0.000001476 26 1 -0.000002331 0.000002432 0.000000559 27 1 -0.000005908 0.000007511 0.000005922 28 8 -0.000017792 0.000095613 -0.000013200 29 1 -0.000041367 0.000008941 0.000001013 30 6 0.000353711 -0.000057009 -0.000161641 31 1 0.000023171 -0.000029601 0.000015067 32 8 0.000032117 -0.000009627 -0.000025997 33 6 -0.000012187 0.000007177 0.000001892 34 8 0.000005500 -0.000026888 0.000012622 35 8 0.000004182 -0.000002509 -0.000000538 36 11 0.000003586 -0.000003585 -0.000004149 37 6 0.000105487 -0.000331944 0.001150502 38 1 0.000172916 0.000191460 -0.000269491 39 1 0.000025295 -0.000103352 -0.000372389 40 8 0.000132670 -0.000105981 0.000076090 41 1 -0.000138826 0.000061396 -0.000037905 42 1 -0.000000638 0.000001884 -0.000002026 43 6 0.000003678 0.001059909 -0.003625567 44 1 0.000233529 0.000221001 0.001615696 45 1 -0.000227495 -0.001061656 0.001218174 46 6 0.000968486 -0.000742612 0.001456733 47 1 -0.001133756 0.000244777 0.000487769 48 1 -0.000013973 0.001123394 -0.000547948 49 1 -0.000483554 -0.000520984 -0.000967785 ------------------------------------------------------------------- Cartesian Forces: Max 0.003625567 RMS 0.000450330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001454042 RMS 0.000212556 Search for a saddle point. Step number 2 out of a maximum of 275 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.02153 0.00066 0.00112 0.00160 0.00177 Eigenvalues --- 0.00207 0.00218 0.00232 0.00252 0.00277 Eigenvalues --- 0.00296 0.00355 0.00414 0.00430 0.00528 Eigenvalues --- 0.00559 0.00610 0.00791 0.01057 0.01478 Eigenvalues --- 0.01504 0.01557 0.01792 0.02197 0.02294 Eigenvalues --- 0.03173 0.03526 0.03638 0.03793 0.03898 Eigenvalues --- 0.03936 0.03968 0.03986 0.04044 0.04117 Eigenvalues --- 0.04190 0.04254 0.04362 0.04444 0.04480 Eigenvalues --- 0.04552 0.04649 0.04669 0.04680 0.04693 Eigenvalues --- 0.04735 0.04748 0.04929 0.05543 0.05637 Eigenvalues --- 0.05826 0.06318 0.06391 0.06427 0.06654 Eigenvalues --- 0.07060 0.07149 0.07392 0.07831 0.08219 Eigenvalues --- 0.08610 0.08687 0.09490 0.09818 0.10379 Eigenvalues --- 0.10481 0.11500 0.11799 0.12002 0.12522 Eigenvalues --- 0.12533 0.12640 0.13316 0.13737 0.13909 Eigenvalues --- 0.14001 0.14301 0.14630 0.14840 0.15081 Eigenvalues --- 0.15197 0.15365 0.15658 0.16019 0.16448 Eigenvalues --- 0.16692 0.16949 0.17067 0.17482 0.18447 Eigenvalues --- 0.20832 0.21293 0.22686 0.22931 0.23473 Eigenvalues --- 0.25161 0.26059 0.26132 0.26264 0.26387 Eigenvalues --- 0.26674 0.26953 0.27799 0.28530 0.29624 Eigenvalues --- 0.30118 0.30175 0.30282 0.31261 0.31819 Eigenvalues --- 0.32608 0.32820 0.32906 0.33065 0.33449 Eigenvalues --- 0.33571 0.33621 0.33648 0.33691 0.33784 Eigenvalues --- 0.33870 0.33925 0.33973 0.34125 0.34192 Eigenvalues --- 0.34361 0.34727 0.34873 0.35522 0.36524 Eigenvalues --- 0.37432 0.37517 0.37822 0.37887 0.38222 Eigenvalues --- 0.38421 0.39280 0.40715 0.46788 0.63613 Eigenvalues --- 0.763411000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R51 R42 R36 R35 R41 1 0.68761 -0.65346 -0.19869 -0.11174 0.07536 A64 A75 R21 A67 A66 1 -0.07476 0.07023 -0.06049 0.05977 -0.04912 RFO step: Lambda0=1.557614106D-08 Lambda=-7.10414398D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01714984 RMS(Int)= 0.00011758 Iteration 2 RMS(Cart)= 0.00019040 RMS(Int)= 0.00000985 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000985 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90858 0.00001 0.00000 0.00003 0.00004 2.90862 R2 2.90635 0.00003 0.00000 0.00014 0.00014 2.90649 R3 2.27105 0.00002 0.00000 0.00001 0.00002 2.27107 R4 2.91722 -0.00001 0.00000 0.00012 0.00012 2.91734 R5 2.91779 0.00000 0.00000 -0.00005 -0.00005 2.91774 R6 2.88887 0.00000 0.00000 -0.00011 -0.00010 2.88877 R7 2.06780 0.00002 0.00000 0.00002 0.00003 2.06782 R8 2.06652 0.00000 0.00000 0.00005 0.00005 2.06656 R9 2.88732 0.00000 0.00000 0.00001 0.00000 2.88733 R10 4.74962 0.00000 0.00000 -0.01941 -0.01940 4.73022 R11 2.06693 0.00000 0.00000 -0.00003 -0.00003 2.06691 R12 2.88768 -0.00001 0.00000 -0.00002 -0.00003 2.88766 R13 2.06559 0.00000 0.00000 0.00001 0.00001 2.06560 R14 2.06347 0.00000 0.00000 0.00000 0.00000 2.06346 R15 2.05555 0.00000 0.00000 -0.00006 -0.00006 2.05549 R16 2.06277 0.00000 0.00000 0.00000 0.00000 2.06278 R17 2.06426 0.00000 0.00000 0.00000 0.00000 2.06425 R18 2.06022 0.00000 0.00000 0.00004 0.00004 2.06026 R19 2.05994 0.00000 0.00000 -0.00002 -0.00003 2.05991 R20 4.55711 0.00000 0.00000 0.00712 0.00712 4.56423 R21 5.53786 0.00001 0.00000 0.00533 0.00532 5.54318 R22 2.91701 0.00000 0.00000 0.00035 0.00035 2.91736 R23 2.91567 0.00000 0.00000 -0.00006 -0.00006 2.91560 R24 2.89128 0.00000 0.00000 -0.00008 -0.00008 2.89119 R25 2.06845 0.00000 0.00000 -0.00005 -0.00005 2.06839 R26 2.06579 0.00000 0.00000 0.00000 0.00000 2.06580 R27 2.06354 0.00000 0.00000 0.00000 0.00000 2.06353 R28 2.05502 0.00000 0.00000 -0.00006 -0.00006 2.05496 R29 2.06253 0.00000 0.00000 0.00000 0.00000 2.06253 R30 2.06315 0.00000 0.00000 0.00001 0.00001 2.06316 R31 2.06066 0.00000 0.00000 0.00008 0.00008 2.06074 R32 2.05884 -0.00002 0.00000 -0.00001 -0.00002 2.05882 R33 4.93474 -0.00004 0.00000 -0.01348 -0.01349 4.92126 R34 4.85802 0.00001 0.00000 0.00599 0.00605 4.86406 R35 5.53002 0.00002 0.00000 -0.00308 -0.00317 5.52686 R36 4.33068 -0.00008 0.00000 -0.00115 -0.00111 4.32957 R37 2.08278 0.00000 0.00000 -0.00003 -0.00002 2.08276 R38 2.08703 0.00000 0.00000 0.00003 0.00003 2.08706 R39 2.90410 0.00026 0.00000 0.00098 0.00098 2.90508 R40 2.64627 -0.00003 0.00000 -0.00044 -0.00043 2.64583 R41 2.50717 0.00000 0.00000 -0.00001 -0.00001 2.50716 R42 2.26175 -0.00001 0.00000 0.00048 0.00048 2.26223 R43 2.41510 0.00002 0.00000 0.00008 0.00008 2.41518 R44 2.41518 0.00000 0.00000 0.00005 0.00005 2.41524 R45 5.04528 0.00000 0.00000 -0.00004 -0.00004 5.04524 R46 4.40560 0.00000 0.00000 -0.00013 -0.00013 4.40547 R47 4.42442 0.00000 0.00000 -0.00015 -0.00015 4.42426 R48 2.07304 0.00006 0.00000 0.00044 0.00044 2.07348 R49 2.07270 0.00005 0.00000 0.00037 0.00037 2.07307 R50 2.89777 0.00031 0.00000 -0.00114 -0.00114 2.89662 R51 2.30862 -0.00003 0.00000 -0.00037 -0.00037 2.30825 R52 2.06800 0.00144 0.00000 0.00471 0.00471 2.07271 R53 2.06802 0.00145 0.00000 0.00472 0.00472 2.07274 R54 2.89615 0.00038 0.00000 -0.00112 -0.00112 2.89503 R55 2.06388 0.00120 0.00000 0.00336 0.00336 2.06724 R56 2.06493 0.00122 0.00000 0.00372 0.00372 2.06864 R57 2.06512 0.00118 0.00000 0.00365 0.00365 2.06877 A1 2.15198 -0.00001 0.00000 -0.00062 -0.00063 2.15135 A2 2.06915 -0.00001 0.00000 0.00040 0.00041 2.06956 A3 2.06196 0.00003 0.00000 0.00018 0.00018 2.06213 A4 1.89365 0.00000 0.00000 -0.00091 -0.00091 1.89273 A5 1.87367 -0.00001 0.00000 0.00090 0.00090 1.87456 A6 1.88230 0.00002 0.00000 0.00024 0.00025 1.88254 A7 1.96263 0.00001 0.00000 0.00003 0.00004 1.96267 A8 1.93007 -0.00002 0.00000 -0.00017 -0.00017 1.92990 A9 1.91875 0.00000 0.00000 -0.00006 -0.00007 1.91869 A10 1.88127 -0.00001 0.00000 -0.00018 -0.00019 1.88108 A11 1.86204 0.00000 0.00000 0.00002 0.00002 1.86206 A12 1.99273 0.00000 0.00000 -0.00026 -0.00026 1.99247 A13 1.87225 0.00000 0.00000 0.00010 0.00010 1.87235 A14 1.91648 0.00001 0.00000 0.00034 0.00034 1.91682 A15 1.93422 -0.00001 0.00000 -0.00001 -0.00001 1.93421 A16 1.94111 -0.00001 0.00000 -0.00010 -0.00010 1.94101 A17 1.92437 0.00001 0.00000 0.00025 0.00025 1.92462 A18 1.90488 0.00000 0.00000 0.00003 0.00003 1.90491 A19 1.93638 -0.00001 0.00000 -0.00009 -0.00010 1.93628 A20 1.85241 0.00000 0.00000 0.00002 0.00002 1.85243 A21 1.90281 0.00000 0.00000 -0.00011 -0.00011 1.90270 A22 1.86885 0.00000 0.00000 -0.00011 -0.00011 1.86873 A23 1.97982 0.00000 0.00000 0.00013 0.00013 1.97995 A24 1.93940 0.00000 0.00000 0.00022 0.00022 1.93962 A25 1.88165 0.00000 0.00000 -0.00014 -0.00014 1.88151 A26 1.88734 0.00000 0.00000 -0.00018 -0.00018 1.88716 A27 1.90352 0.00000 0.00000 0.00005 0.00005 1.90357 A28 1.87041 0.00000 0.00000 -0.00003 -0.00003 1.87039 A29 1.95208 0.00000 0.00000 0.00005 0.00005 1.95213 A30 1.93194 0.00001 0.00000 0.00015 0.00015 1.93209 A31 1.88831 0.00000 0.00000 -0.00019 -0.00019 1.88811 A32 1.89628 -0.00001 0.00000 -0.00039 -0.00039 1.89588 A33 1.92276 0.00000 0.00000 0.00038 0.00038 1.92313 A34 1.88841 -0.00001 0.00000 -0.00065 -0.00065 1.88776 A35 1.88567 -0.00001 0.00000 0.00086 0.00086 1.88653 A36 1.88011 0.00002 0.00000 0.00002 0.00002 1.88013 A37 1.96062 0.00001 0.00000 -0.00002 -0.00002 1.96061 A38 1.93355 -0.00001 0.00000 -0.00004 -0.00004 1.93351 A39 1.91295 -0.00001 0.00000 -0.00015 -0.00015 1.91280 A40 1.99231 0.00000 0.00000 0.00010 0.00010 1.99241 A41 1.90720 0.00000 0.00000 0.00014 0.00014 1.90734 A42 1.93830 0.00000 0.00000 -0.00001 -0.00001 1.93829 A43 1.89182 0.00000 0.00000 -0.00020 -0.00020 1.89162 A44 1.86361 0.00000 0.00000 -0.00015 -0.00015 1.86346 A45 1.86576 0.00000 0.00000 0.00012 0.00012 1.86587 A46 1.87140 0.00000 0.00000 -0.00017 -0.00017 1.87123 A47 1.97808 0.00000 0.00000 0.00025 0.00025 1.97833 A48 1.93706 0.00000 0.00000 0.00008 0.00008 1.93714 A49 1.88235 0.00000 0.00000 -0.00008 -0.00008 1.88227 A50 1.88746 0.00000 0.00000 -0.00011 -0.00011 1.88735 A51 1.90442 0.00000 0.00000 0.00001 0.00001 1.90443 A52 1.87622 0.00000 0.00000 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-3.12053 0.00000 0.00000 0.00081 0.00081 -3.11972 D56 -0.99921 0.00000 0.00000 0.00073 0.00073 -0.99848 D57 1.05481 0.00000 0.00000 0.00095 0.00095 1.05576 D58 0.83411 0.00000 0.00000 0.00059 0.00059 0.83470 D59 -1.29567 0.00000 0.00000 0.00049 0.00049 -1.29519 D60 2.98303 0.00000 0.00000 0.00052 0.00052 2.98355 D61 -1.24592 0.00000 0.00000 -0.00004 -0.00004 -1.24596 D62 2.90748 0.00000 0.00000 -0.00014 -0.00014 2.90734 D63 0.90300 0.00000 0.00000 -0.00011 -0.00011 0.90289 D64 2.89138 0.00002 0.00000 0.00019 0.00020 2.89157 D65 0.76159 0.00001 0.00000 0.00009 0.00010 0.76169 D66 -1.24290 0.00002 0.00000 0.00013 0.00013 -1.24277 D67 2.94845 0.00001 0.00000 -0.00163 -0.00163 2.94681 D68 -1.25958 0.00001 0.00000 -0.00171 -0.00170 -1.26128 D69 0.89053 0.00001 0.00000 -0.00144 -0.00144 0.88909 D70 -1.25311 0.00000 0.00000 -0.00189 -0.00189 -1.25499 D71 0.82205 0.00000 0.00000 -0.00196 -0.00196 0.82010 D72 2.97216 0.00000 0.00000 -0.00170 -0.00170 2.97047 D73 0.90433 -0.00001 0.00000 -0.00206 -0.00206 0.90227 D74 2.97949 -0.00001 0.00000 -0.00213 -0.00213 2.97736 D75 -1.15359 -0.00001 0.00000 -0.00187 -0.00187 -1.15546 D76 3.00253 0.00000 0.00000 -0.00028 -0.00028 3.00225 D77 -1.20869 0.00000 0.00000 -0.00046 -0.00046 -1.20914 D78 0.91528 0.00001 0.00000 -0.00054 -0.00054 0.91475 D79 0.94021 0.00000 0.00000 0.00051 0.00051 0.94072 D80 3.01218 0.00000 0.00000 0.00034 0.00034 3.01252 D81 -1.14704 0.00001 0.00000 0.00026 0.00026 -1.14678 D82 -1.23305 0.00001 0.00000 0.00067 0.00067 -1.23238 D83 0.83892 0.00000 0.00000 0.00050 0.00050 0.83942 D84 2.96289 0.00001 0.00000 0.00041 0.00041 2.96331 D85 -1.11616 -0.00016 0.00000 -0.00429 -0.00427 -1.12044 D86 3.14016 0.00015 0.00000 0.00212 0.00214 -3.14089 D87 1.01162 -0.00001 0.00000 -0.00131 -0.00130 1.01032 D88 -3.12512 -0.00016 0.00000 -0.00447 -0.00447 -3.12960 D89 1.13119 0.00016 0.00000 0.00194 0.00193 1.13313 D90 -0.99734 0.00000 0.00000 -0.00150 -0.00150 -0.99884 D91 0.99049 -0.00016 0.00000 -0.00494 -0.00495 0.98554 D92 -1.03637 0.00015 0.00000 0.00148 0.00146 -1.03492 D93 3.11827 -0.00001 0.00000 -0.00196 -0.00198 3.11630 D94 -2.69682 -0.00003 0.00000 -0.02413 -0.02411 -2.72093 D95 -0.65844 -0.00004 0.00000 -0.02354 -0.02355 -0.68199 D96 1.48575 0.00000 0.00000 -0.02327 -0.02327 1.46249 D97 -0.05370 0.00003 0.00000 -0.00251 -0.00250 -0.05620 D98 3.08550 -0.00001 0.00000 -0.00266 -0.00266 3.08285 D99 -2.97576 0.00007 0.00000 0.01707 0.01708 -2.95868 D100 1.01252 -0.00027 0.00000 -0.00995 -0.00995 1.00257 D101 -1.02134 0.00027 0.00000 0.00252 0.00252 -1.01881 D102 3.13605 0.00003 0.00000 -0.00316 -0.00316 3.13289 D103 3.13009 -0.00020 0.00000 -0.00828 -0.00828 3.12181 D104 1.09623 0.00033 0.00000 0.00418 0.00419 1.10042 D105 -1.02957 0.00009 0.00000 -0.00149 -0.00149 -1.03106 D106 -1.11032 -0.00037 0.00000 -0.01256 -0.01256 -1.12289 D107 3.13901 0.00016 0.00000 -0.00010 -0.00009 3.13891 D108 1.01320 -0.00008 0.00000 -0.00577 -0.00577 1.00743 D109 -1.78210 0.00004 0.00000 -0.01308 -0.01307 -1.79517 D110 -3.14075 -0.00001 0.00000 -0.00045 -0.00045 -3.14120 D111 -1.04535 0.00003 0.00000 0.00021 0.00021 -1.04514 D112 1.04592 -0.00003 0.00000 -0.00075 -0.00075 1.04518 D113 -1.01662 0.00027 0.00000 0.00625 0.00626 -1.01037 D114 1.07878 0.00031 0.00000 0.00691 0.00691 1.08569 D115 -3.11314 0.00025 0.00000 0.00596 0.00596 -3.10718 D116 1.01776 -0.00028 0.00000 -0.00643 -0.00643 1.01133 D117 3.11317 -0.00023 0.00000 -0.00577 -0.00578 3.10739 D118 -1.07875 -0.00029 0.00000 -0.00673 -0.00673 -1.08548 Item Value Threshold Converged? Maximum Force 0.001454 0.000450 NO RMS Force 0.000213 0.000300 YES Maximum Displacement 0.096818 0.001800 NO RMS Displacement 0.017146 0.001200 NO Predicted change in Energy=-3.567004D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.007324 -1.700252 0.038951 2 6 0 -1.225480 -1.555510 1.356840 3 6 0 0.121568 -0.865538 1.052398 4 1 0 -0.078039 0.196903 0.882848 5 1 0 0.725724 -0.941587 1.960764 6 6 0 0.866987 -1.450497 -0.146216 7 1 0 1.174629 -2.482652 0.044375 8 6 0 -1.043139 -2.971978 1.943617 9 1 0 -0.655019 -2.851566 2.957122 10 1 0 -0.336063 -3.583161 1.387169 11 1 0 -1.997547 -3.498078 2.005723 12 6 0 -2.063731 -0.701352 2.307934 13 1 0 -1.478067 -0.565083 3.219891 14 1 0 -3.000139 -1.191656 2.575096 15 1 0 -2.262757 0.277896 1.872399 16 6 0 -1.349543 -2.100061 -1.292613 17 6 0 0.001741 -1.361645 -1.402594 18 1 0 -0.197275 -0.309806 -1.630758 19 1 0 0.521262 -1.781842 -2.267786 20 6 0 -1.182098 -3.633785 -1.302757 21 1 0 -0.905309 -3.921920 -2.319013 22 1 0 -0.402118 -3.986635 -0.632195 23 1 0 -2.120762 -4.131211 -1.052304 24 6 0 -2.291609 -1.679272 -2.422304 25 1 0 -1.762549 -1.832142 -3.365012 26 1 0 -3.199709 -2.282846 -2.437678 27 1 0 -2.573409 -0.630429 -2.335782 28 8 0 -3.187300 -1.472294 0.042550 29 1 0 -5.329321 -0.223623 0.733779 30 6 0 -5.043015 0.767733 0.346511 31 1 0 -4.786491 1.382394 1.227498 32 8 0 -2.717994 2.658825 -0.890050 33 6 0 -1.702190 3.020390 -0.116986 34 8 0 -1.404105 2.319748 0.909506 35 8 0 -1.048090 4.071290 -0.435216 36 11 0 0.358612 3.760864 1.410355 37 6 0 -6.267585 1.384058 -0.349096 38 1 0 -6.525790 0.763101 -1.216088 39 1 0 -5.994618 2.372087 -0.739918 40 8 0 -3.943376 0.619388 -0.507368 41 1 0 -3.277769 1.638446 -0.609736 42 1 0 1.787760 -0.883832 -0.307063 43 6 0 -7.484166 1.515095 0.574115 44 1 0 -7.213088 2.119826 1.448102 45 1 0 -7.754330 0.524429 0.959677 46 6 0 -8.700691 2.140459 -0.115788 47 1 0 -9.550682 2.220519 0.568171 48 1 0 -8.471956 3.146489 -0.481721 49 1 0 -9.019366 1.540509 -0.974260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.539176 0.000000 3 C 2.501201 1.543789 0.000000 4 H 2.834343 2.147613 1.094244 0.000000 5 H 3.426148 2.132797 1.093579 1.761844 0.000000 6 C 2.891078 2.578492 1.527908 2.160087 2.172167 7 H 3.276737 2.888369 2.177178 3.074448 2.499788 8 C 2.484893 1.544001 2.566691 3.478284 2.692890 9 H 3.416135 2.136841 2.859260 3.732115 2.558750 10 H 2.855897 2.214351 2.776144 3.822277 2.904190 11 H 2.664669 2.188768 3.511373 4.312568 3.735488 12 C 2.479771 1.528670 2.525640 2.603979 2.821223 13 H 3.418641 2.125019 2.710559 2.828864 2.565901 14 H 2.770628 2.183106 3.488555 3.651091 3.784440 15 H 2.709215 2.168668 2.768546 2.399742 3.228925 16 C 1.538046 2.707679 3.031054 3.409604 4.029051 17 C 2.495807 3.026241 2.507483 2.767433 3.465945 18 H 2.827994 3.396282 2.758592 2.566942 3.761662 19 H 3.423660 4.029920 3.467419 3.768434 4.316071 20 C 2.493939 3.375583 3.861281 4.546426 4.640935 21 H 3.422023 4.383412 4.665015 5.282139 5.464352 22 H 2.873094 3.247237 3.585157 4.461207 4.155452 23 H 2.667071 3.638645 4.485804 5.162374 5.230178 24 C 2.477708 3.928597 4.308032 4.398177 5.372128 25 H 3.415300 4.760342 4.898748 4.999891 5.945458 26 H 2.809785 4.338775 5.021980 5.188437 6.046015 27 H 2.665395 4.038334 4.335659 4.155831 5.425993 28 O 1.201799 2.362842 3.512343 3.627648 4.390097 29 H 3.701199 4.359316 5.497796 5.270201 6.219688 30 C 3.924406 4.581681 5.462487 5.026379 6.229441 31 H 4.317305 4.618313 5.401194 4.867617 6.026863 32 O 4.513274 5.003672 4.925175 4.021640 5.740147 33 C 4.733063 4.830971 4.449043 3.407288 5.090095 34 O 4.157179 3.905079 3.534705 2.503124 4.034553 35 O 5.869894 5.907945 5.287094 4.205849 5.832329 36 Na 6.107552 5.547616 4.646279 3.629151 4.748764 37 C 5.273838 6.080634 6.917091 6.421643 7.723370 38 H 5.297147 6.331604 7.210122 6.804382 8.098321 39 H 5.752311 6.524346 7.148589 6.509277 7.964741 40 O 3.070422 3.948723 4.600179 4.129410 5.507160 41 H 3.630666 4.275590 4.537413 3.813676 5.412208 42 H 3.897298 3.507041 2.150503 2.462739 2.504854 43 C 6.373433 7.015157 7.983943 7.528855 8.681035 44 H 6.608985 7.026228 7.928818 7.411213 8.524072 45 H 6.230972 6.863656 7.998148 7.683660 8.663873 46 C 7.718560 8.468035 9.393239 8.895213 10.132540 47 H 8.517908 9.175478 10.164184 9.691491 10.841713 48 H 8.096509 8.831790 9.607212 9.001108 10.357384 49 H 7.790882 8.704253 9.667113 9.230463 10.475778 6 7 8 9 10 6 C 0.000000 7 H 1.093760 0.000000 8 C 3.214170 2.960583 0.000000 9 H 3.729639 3.459451 1.091938 0.000000 10 H 2.889093 2.301392 1.087720 1.761169 0.000000 11 H 4.126619 3.865317 1.091574 1.767914 1.774930 12 C 3.895277 4.334017 2.515965 2.651289 3.483886 13 H 4.196894 4.560457 2.758838 2.444271 3.711043 14 H 4.735737 5.049743 2.719957 2.898419 3.771971 15 H 4.105782 4.772621 3.471919 3.681708 4.342276 16 C 2.578597 2.881901 3.365607 4.371198 3.226136 17 C 1.528081 2.173947 3.857730 4.653851 3.582182 18 H 2.153531 3.067483 4.536387 5.264858 4.454436 19 H 2.174943 2.502821 4.647547 5.461467 4.163947 20 C 3.209841 2.948565 3.316058 4.363055 2.820290 21 H 3.737648 3.461682 4.369371 5.389425 3.764915 22 H 2.877290 2.281632 2.841697 3.773001 2.060336 23 H 4.115078 3.844484 3.388309 4.456612 3.071894 24 C 3.899954 4.329519 4.721338 5.743773 4.686260 25 H 4.173818 4.546878 5.477073 6.498864 5.261573 26 H 4.741479 5.033423 4.931679 5.991892 4.951843 27 H 4.159692 4.810786 5.112518 6.052149 5.252115 28 O 4.058738 4.477416 3.234276 4.099948 3.793852 29 H 6.377604 6.919526 5.233405 5.805036 6.053597 30 C 6.331781 7.022491 5.703964 6.258524 6.493739 31 H 6.471026 7.202313 5.786716 6.163366 6.669973 32 O 5.503808 6.516168 6.522327 7.030007 7.058449 33 C 5.156583 6.211730 6.370943 6.710184 6.909100 34 O 4.526274 5.519181 5.403892 5.612161 6.017741 35 O 5.851595 6.937192 7.434144 7.719352 7.900550 36 Na 5.462567 6.443079 6.897857 6.866161 7.376843 37 C 7.679712 8.396000 7.178191 7.769974 7.929113 38 H 7.790879 8.451044 7.348063 8.058999 7.998729 39 H 7.876944 8.693773 7.763861 8.334624 8.485794 40 O 5.249233 6.010079 5.226531 5.904533 5.853494 41 H 5.189935 6.102062 5.724439 6.305673 6.317155 42 H 1.093071 1.748046 4.176111 4.527036 3.829807 43 C 8.891308 9.551823 7.968450 8.448888 8.817519 44 H 8.976451 9.669905 8.015004 8.366610 8.934274 45 H 8.913498 9.466077 7.631061 8.110940 8.490331 46 C 10.219411 10.905079 9.434844 9.954694 10.246254 47 H 11.068628 11.722904 10.061421 10.515035 10.920744 48 H 10.414447 11.181261 9.924981 10.435843 10.722579 49 H 10.362034 11.006405 9.617523 10.232712 10.355099 11 12 13 14 15 11 H 0.000000 12 C 2.813785 0.000000 13 H 3.216602 1.092354 0.000000 14 H 2.578557 1.090244 1.767783 0.000000 15 H 3.787623 1.090059 1.772593 1.788043 0.000000 16 C 3.640519 3.928153 4.768162 4.302190 4.062750 17 C 4.492007 4.297695 4.918507 4.986201 4.305999 18 H 5.160432 4.376102 5.023385 5.130587 4.108980 19 H 5.249071 5.365340 5.965939 6.016818 5.397631 20 C 3.410192 4.734293 5.473470 4.930214 5.152736 21 H 4.480621 5.755227 6.501990 5.982889 6.086793 22 H 3.121329 4.711517 5.263388 4.984810 5.284050 23 H 3.125311 4.801915 5.601962 4.751034 5.292852 24 C 4.796034 4.835639 5.808411 5.070877 4.719726 25 H 5.628087 5.792384 6.711730 6.101372 5.668592 26 H 4.760861 5.129562 6.158154 5.134047 5.100201 27 H 5.234853 4.672141 5.662998 4.961230 4.316288 28 O 3.061594 2.643620 3.720217 2.554913 2.695607 29 H 4.841551 3.656537 4.596684 3.122920 3.309349 30 C 5.497727 3.857658 4.768812 3.602658 3.209067 31 H 5.674755 3.594825 4.325271 3.410691 2.829320 32 O 6.841929 4.684651 5.368670 5.187778 3.675212 33 C 6.861745 4.456716 4.903121 5.164621 3.434117 34 O 5.949871 3.393782 3.696701 4.201366 2.415286 35 O 8.009680 5.597724 5.919513 6.369542 4.603296 36 Na 7.654945 5.156042 5.036032 6.096333 4.383620 37 C 6.900264 5.392693 6.283017 5.085411 4.711400 38 H 7.003049 5.871399 6.849927 5.533929 5.286552 39 H 7.614062 5.846990 6.686276 5.714585 5.013643 40 O 5.201481 3.633642 4.623115 3.697454 2.933325 41 H 5.904530 3.932092 4.770798 4.269627 3.007049 42 H 5.148962 4.658915 4.817326 5.596925 4.744086 43 C 7.568645 6.107363 6.884802 5.606864 5.520808 44 H 7.685939 5.934159 6.575595 5.475854 5.298917 45 H 7.100375 5.975220 6.759222 5.306304 5.572362 46 C 9.012550 7.615745 8.403155 7.130228 6.990639 47 H 9.582210 8.223049 8.941941 7.653777 7.654323 48 H 9.604979 7.978308 8.740262 7.622625 7.233593 49 H 9.141859 8.011217 8.882320 7.502916 7.439720 16 17 18 19 20 16 C 0.000000 17 C 1.543801 0.000000 18 H 2.155708 1.094546 0.000000 19 H 2.133574 1.093172 1.757553 0.000000 20 C 1.542870 2.563993 3.482284 2.694886 0.000000 21 H 2.137758 2.866631 3.744647 2.572482 1.091975 22 H 2.211995 2.765355 3.815516 2.896360 1.087439 23 H 2.185886 3.506882 4.317123 3.738613 1.091444 24 C 1.529953 2.529851 2.624542 2.818979 2.510880 25 H 2.130069 2.680516 2.788409 2.534211 2.799239 26 H 2.183507 3.488451 3.682203 3.758390 2.680269 27 H 2.178502 2.834945 2.499174 3.302630 3.467425 28 O 2.356714 3.502951 3.618230 4.380286 3.240791 29 H 4.844163 5.854861 5.651226 6.757718 5.742486 30 C 4.955069 5.748320 5.343396 6.655529 6.082773 31 H 5.503732 6.113452 5.665163 7.099412 6.675020 32 O 4.968069 4.880966 3.964270 5.666609 6.490473 33 C 5.265499 4.874259 3.955563 5.712365 6.778982 34 O 4.938321 4.568902 3.850186 5.534010 6.355151 35 O 6.237914 5.617361 4.620303 6.330903 7.754918 36 Na 6.676396 5.854924 5.111529 6.654079 8.025932 37 C 6.100529 6.924824 6.431212 7.732577 7.207662 38 H 5.915834 6.867168 6.432199 7.565960 6.920634 39 H 6.471653 7.094801 6.449443 7.876941 7.716711 40 O 3.839269 4.504428 4.019786 5.366375 5.132912 41 H 4.261551 4.514904 3.785184 5.374025 5.715640 42 H 3.506164 2.149037 2.453984 2.500975 4.168177 43 C 7.361225 8.259649 7.828825 9.112249 8.351627 44 H 7.726587 8.502992 8.037670 9.426082 8.777478 45 H 7.278878 8.324316 8.032147 9.177191 8.099604 46 C 8.567749 9.468523 8.978141 10.249877 9.554059 47 H 9.454555 10.390601 9.935998 11.202929 10.382989 48 H 8.883277 9.642345 9.040830 10.409441 9.989407 49 H 8.495957 9.486112 9.037916 10.185028 9.397021 21 22 23 24 25 21 H 0.000000 22 H 1.761460 0.000000 23 H 1.767959 1.775142 0.000000 24 C 2.638554 3.478302 2.813911 0.000000 25 H 2.489207 3.736429 3.280649 1.091775 0.000000 26 H 2.822219 3.740212 2.549479 1.090497 1.768760 27 H 3.690089 4.345208 3.756020 1.089482 1.777898 28 O 4.096966 3.812404 3.066928 2.630704 3.710914 29 H 6.524478 6.348501 5.362293 4.616001 5.666505 30 C 6.798417 6.715639 5.873322 4.606996 5.594302 31 H 7.468405 7.176883 6.534788 5.377666 6.369350 32 O 6.973806 7.042152 6.818182 4.620465 5.216042 33 C 7.326637 7.145209 7.224640 5.267706 5.839553 34 O 7.044896 6.568963 6.780647 5.280226 5.969771 35 O 8.213433 8.086175 8.295327 6.209977 6.629076 36 Na 8.633125 8.048258 8.631155 7.162962 7.654094 37 C 7.796664 7.957901 6.936053 5.430522 6.303573 38 H 7.399708 7.771762 6.586759 5.034723 5.834520 39 H 8.246764 8.468824 7.576096 5.740749 6.517442 40 O 5.756335 5.811328 5.117330 3.417477 4.351107 41 H 6.282346 6.317548 5.901143 3.907067 4.683206 42 H 4.531064 3.811648 5.135893 4.663499 4.780694 43 C 9.011808 9.048735 7.955634 6.793022 7.710876 44 H 9.512199 9.381142 8.441522 7.323534 8.276019 45 H 8.799370 8.771475 7.580247 6.792306 7.756146 46 C 10.118035 10.328324 9.138183 7.809398 8.629996 47 H 10.991263 11.120515 9.908286 8.766154 9.620239 48 H 10.516283 10.771554 9.676164 8.077780 8.838341 49 H 9.873419 10.243206 8.931138 7.597797 8.351757 26 27 28 29 30 26 H 0.000000 27 H 1.770062 0.000000 28 O 2.609345 2.596548 0.000000 29 H 4.339791 4.145207 2.573952 0.000000 30 C 4.522778 3.904934 2.924687 1.102150 0.000000 31 H 5.420829 4.652543 3.480052 1.765705 1.104423 32 O 5.200703 3.595863 4.261001 4.214777 3.242072 33 C 5.979339 4.360109 4.734471 4.939989 4.055909 34 O 5.967555 4.539020 4.279133 4.680484 3.995920 35 O 7.001026 5.295744 5.961191 6.175901 5.242519 36 Na 7.999715 6.474082 6.467637 6.977569 6.266432 37 C 5.217300 4.653172 4.219039 2.153508 1.537302 38 H 4.672568 4.337852 4.210306 2.491414 2.154150 39 H 5.688787 4.823541 4.824163 3.058122 2.158663 40 O 3.564000 2.604217 2.291112 2.042536 1.400115 41 H 4.327124 2.936520 3.179681 3.079155 2.188297 42 H 5.601037 4.816607 5.021926 7.223023 7.057925 43 C 6.469299 6.098057 5.260239 2.773444 2.563117 44 H 7.112667 6.588498 5.575471 3.090403 2.784040 45 H 6.337775 6.247855 5.068115 2.547800 2.790412 46 C 7.430855 7.081651 6.593523 4.204377 3.934043 47 H 8.345675 8.077325 7.376027 4.880691 4.741179 48 H 7.816651 7.245378 7.038154 4.765632 4.254654 49 H 7.115338 6.936647 6.642580 4.432380 4.260632 31 32 33 34 35 31 H 0.000000 32 O 3.223657 0.000000 33 C 3.742136 1.326731 0.000000 34 O 3.524243 2.253814 1.278061 0.000000 35 O 4.895960 2.233945 1.278087 2.236721 0.000000 36 Na 5.671212 3.996481 2.669827 2.331273 2.341220 37 C 2.163167 3.810152 4.855336 5.110092 5.871266 38 H 3.062646 4.266073 5.437876 5.759597 6.446632 39 H 2.511929 3.292570 4.385576 4.878129 5.239109 40 O 2.074315 2.409836 3.307586 3.368480 4.505942 41 H 2.391074 1.197120 2.152910 2.506569 3.304641 42 H 7.121196 5.761259 5.240117 4.683050 5.710665 43 C 2.778843 5.115495 6.014547 6.142239 6.998282 44 H 2.545751 5.095424 5.799182 5.837324 6.735154 45 H 3.100952 5.774238 6.634563 6.599322 7.713599 46 C 4.207142 6.054821 7.053602 7.370451 7.898889 47 H 4.882077 7.000296 7.918842 8.154329 8.759349 48 H 4.429008 5.789009 6.780757 7.250761 7.481390 49 H 4.773884 6.400391 7.514388 7.883399 8.380731 36 37 38 39 40 36 Na 0.000000 37 C 7.256126 0.000000 38 H 7.954859 1.097238 0.000000 39 H 6.849518 1.097020 1.760033 0.000000 40 O 5.661593 2.451880 2.681753 2.708066 0.000000 41 H 4.669978 3.011917 3.418118 2.817169 1.221471 42 H 5.154142 8.368612 8.523721 8.447115 5.928382 43 C 8.200728 1.532827 2.165365 2.163301 3.809080 44 H 7.747585 2.159920 3.067734 2.517090 4.094655 45 H 8.746282 2.159227 2.510026 3.065788 4.084680 46 C 9.328762 2.558629 2.799637 2.786759 5.009894 47 H 10.063600 3.509953 3.802317 3.792053 5.929779 48 H 9.051869 2.825421 3.163447 2.608366 5.186032 49 H 9.927882 2.826235 2.623120 3.145718 5.179973 41 42 43 44 45 41 H 0.000000 42 H 5.666840 0.000000 43 C 4.371555 9.617688 0.000000 44 H 4.466897 9.649758 1.096830 0.000000 45 H 4.872750 9.728274 1.096845 1.754080 0.000000 46 C 5.468463 10.917441 1.531986 2.158505 2.159579 47 H 6.409033 11.788269 2.183609 2.499752 2.501376 48 H 5.410190 11.024326 2.179900 2.522499 3.076982 49 H 5.753990 11.095789 2.180585 3.076701 2.524450 46 47 48 49 46 C 0.000000 47 H 1.093935 0.000000 48 H 1.094680 1.767298 0.000000 49 H 1.094746 1.767429 1.766756 0.000000 Symmetry turned off by external request. Stoichiometry C14H28NNaO5 Framework group C1[X(C14H28NNaO5)] Deg. of freedom 141 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2724547 0.1907629 0.1383640 Standard basis: 6-311+G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 638 basis functions, 994 primitive gaussians, 659 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1942.8007496059 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 49. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 638 RedAO= T NBF= 638 NBsUse= 638 1.00D-06 NBFU= 638 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 7.60D-03 ExpMax= 3.62D+04 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not 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. Error on total polarization charges = 0.02160 SCF Done: E(RB3LYP) = -1143.85847614 A.U. after 12 cycles Convg = 0.2547D-08 -V/T = 2.0042 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000009535 0.000001966 0.000000109 2 6 0.000006991 0.000001499 -0.000003254 3 6 -0.000006585 0.000002958 -0.000007422 4 1 -0.000000046 -0.000000648 -0.000002432 5 1 -0.000001423 0.000000380 -0.000000903 6 6 -0.000006419 -0.000001284 -0.000003111 7 1 0.000003317 0.000003469 -0.000006412 8 6 -0.000000155 -0.000002134 -0.000001186 9 1 -0.000000982 -0.000002194 -0.000002821 10 1 -0.000003415 -0.000000348 0.000001821 11 1 -0.000000616 -0.000001528 -0.000002423 12 6 -0.000002281 -0.000002830 -0.000002506 13 1 0.000002383 -0.000000873 -0.000000166 14 1 -0.000005646 -0.000001782 0.000000513 15 1 0.000002245 0.000003655 0.000000884 16 6 -0.000008546 0.000001833 -0.000008411 17 6 0.000010559 0.000002313 0.000009596 18 1 -0.000000796 0.000000884 -0.000001881 19 1 -0.000000988 0.000000171 -0.000001640 20 6 0.000002284 0.000000831 -0.000001564 21 1 -0.000000426 0.000002251 -0.000002627 22 1 -0.000000982 -0.000004249 -0.000003854 23 1 0.000003013 -0.000001175 -0.000001790 24 6 0.000000555 0.000000750 -0.000000563 25 1 -0.000000670 0.000002640 -0.000000040 26 1 -0.000001623 0.000002001 0.000000188 27 1 -0.000000870 0.000005973 0.000001259 28 8 0.000026941 0.000002857 -0.000004390 29 1 -0.000012981 0.000017113 0.000011987 30 6 0.000032054 -0.000020256 -0.000021141 31 1 -0.000011783 0.000007059 -0.000008707 32 8 -0.000016470 -0.000002906 -0.000008643 33 6 -0.000001740 -0.000003783 0.000001706 34 8 0.000001211 -0.000001312 0.000000870 35 8 -0.000001350 0.000001020 0.000002859 36 11 -0.000000186 -0.000001210 -0.000000276 37 6 0.000016103 -0.000045939 0.000081161 38 1 0.000019935 0.000005032 0.000002569 39 1 0.000032679 -0.000010198 -0.000016309 40 8 0.000014209 0.000012517 -0.000010252 41 1 -0.000004542 -0.000000383 0.000013784 42 1 0.000000268 0.000001628 -0.000001377 43 6 0.000017409 0.000088624 -0.000208028 44 1 0.000006427 0.000014610 0.000092745 45 1 -0.000011450 -0.000075775 0.000078372 46 6 -0.000049556 -0.000025184 0.000050636 47 1 -0.000038583 0.000008128 0.000010663 48 1 -0.000005802 0.000040161 -0.000016882 49 1 0.000007866 -0.000026331 -0.000010711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000208028 RMS 0.000025929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000126649 RMS 0.000020539 Search for a saddle point. Step number 3 out of a maximum of 275 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.02153 0.00106 0.00133 0.00177 0.00187 Eigenvalues --- 0.00216 0.00231 0.00251 0.00276 0.00295 Eigenvalues --- 0.00319 0.00354 0.00416 0.00430 0.00529 Eigenvalues --- 0.00560 0.00611 0.00789 0.01058 0.01476 Eigenvalues --- 0.01504 0.01557 0.01788 0.02196 0.02293 Eigenvalues --- 0.03173 0.03517 0.03638 0.03792 0.03881 Eigenvalues --- 0.03898 0.03962 0.03972 0.03998 0.04117 Eigenvalues --- 0.04201 0.04255 0.04367 0.04444 0.04481 Eigenvalues --- 0.04552 0.04649 0.04669 0.04680 0.04693 Eigenvalues --- 0.04735 0.04747 0.04929 0.05543 0.05637 Eigenvalues --- 0.05826 0.06313 0.06374 0.06427 0.06654 Eigenvalues --- 0.07060 0.07149 0.07392 0.07829 0.08219 Eigenvalues --- 0.08610 0.08685 0.09488 0.09818 0.10376 Eigenvalues --- 0.10481 0.11498 0.11799 0.12002 0.12520 Eigenvalues --- 0.12534 0.12640 0.13315 0.13737 0.13908 Eigenvalues --- 0.14001 0.14301 0.14630 0.14837 0.15078 Eigenvalues --- 0.15197 0.15364 0.15658 0.16017 0.16446 Eigenvalues --- 0.16690 0.16949 0.17067 0.17481 0.18447 Eigenvalues --- 0.20812 0.21290 0.22679 0.22926 0.23473 Eigenvalues --- 0.25155 0.26059 0.26131 0.26263 0.26385 Eigenvalues --- 0.26674 0.26953 0.27799 0.28529 0.29618 Eigenvalues --- 0.30117 0.30175 0.30281 0.31244 0.31817 Eigenvalues --- 0.32608 0.32820 0.32906 0.33065 0.33449 Eigenvalues --- 0.33570 0.33621 0.33648 0.33691 0.33784 Eigenvalues --- 0.33870 0.33925 0.33973 0.34125 0.34192 Eigenvalues --- 0.34361 0.34727 0.34873 0.35522 0.36524 Eigenvalues --- 0.37358 0.37516 0.37821 0.37887 0.38218 Eigenvalues --- 0.38423 0.39278 0.40714 0.46788 0.63613 Eigenvalues --- 0.763361000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R51 R42 R36 R35 R41 1 0.68767 -0.65344 -0.19911 -0.11120 0.07536 A64 A75 R21 A67 A66 1 -0.07463 0.07013 -0.05996 0.05974 -0.04914 RFO step: Lambda0=4.095409331D-09 Lambda=-3.94633579D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01199644 RMS(Int)= 0.00007840 Iteration 2 RMS(Cart)= 0.00013689 RMS(Int)= 0.00000639 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000639 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90862 -0.00001 0.00000 -0.00013 -0.00012 2.90850 R2 2.90649 0.00000 0.00000 -0.00002 -0.00002 2.90647 R3 2.27107 -0.00003 0.00000 -0.00010 -0.00009 2.27098 R4 2.91734 -0.00001 0.00000 -0.00006 -0.00006 2.91728 R5 2.91774 0.00000 0.00000 0.00002 0.00002 2.91776 R6 2.88877 0.00001 0.00000 0.00003 0.00003 2.88880 R7 2.06782 0.00001 0.00000 0.00004 0.00005 2.06787 R8 2.06656 0.00000 0.00000 -0.00001 -0.00001 2.06656 R9 2.88733 0.00000 0.00000 0.00000 0.00000 2.88733 R10 4.73022 0.00001 0.00000 0.00313 0.00314 4.73335 R11 2.06691 0.00000 0.00000 0.00001 0.00001 2.06691 R12 2.88766 -0.00001 0.00000 -0.00001 -0.00001 2.88765 R13 2.06560 0.00000 0.00000 0.00000 0.00000 2.06561 R14 2.06346 0.00000 0.00000 -0.00001 -0.00001 2.06346 R15 2.05549 0.00000 0.00000 0.00002 0.00002 2.05551 R16 2.06278 0.00000 0.00000 0.00001 0.00001 2.06279 R17 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R18 2.06026 0.00001 0.00000 0.00001 0.00001 2.06027 R19 2.05991 0.00001 0.00000 0.00002 0.00002 2.05993 R20 4.56423 0.00002 0.00000 0.00225 0.00225 4.56648 R21 5.54318 -0.00001 0.00000 -0.00340 -0.00341 5.53977 R22 2.91736 0.00000 0.00000 -0.00004 -0.00004 2.91732 R23 2.91560 0.00001 0.00000 0.00001 0.00001 2.91561 R24 2.89119 0.00000 0.00000 0.00000 0.00000 2.89119 R25 2.06839 0.00000 0.00000 0.00001 0.00001 2.06840 R26 2.06580 0.00000 0.00000 0.00001 0.00001 2.06580 R27 2.06353 0.00000 0.00000 0.00000 0.00000 2.06353 R28 2.05496 0.00000 0.00000 0.00002 0.00002 2.05498 R29 2.06253 0.00000 0.00000 0.00001 0.00001 2.06254 R30 2.06316 0.00000 0.00000 -0.00001 -0.00001 2.06315 R31 2.06074 0.00000 0.00000 -0.00001 -0.00001 2.06073 R32 2.05882 0.00000 0.00000 0.00003 0.00003 2.05886 R33 4.92126 0.00000 0.00000 -0.00028 -0.00029 4.92097 R34 4.86406 0.00001 0.00000 -0.00020 -0.00016 4.86391 R35 5.52686 0.00002 0.00000 0.00337 0.00331 5.53016 R36 4.32957 -0.00005 0.00000 -0.00207 -0.00204 4.32754 R37 2.08276 -0.00001 0.00000 -0.00001 0.00000 2.08276 R38 2.08706 -0.00001 0.00000 -0.00001 -0.00001 2.08705 R39 2.90508 -0.00002 0.00000 -0.00020 -0.00020 2.90488 R40 2.64583 -0.00001 0.00000 0.00008 0.00008 2.64592 R41 2.50716 0.00000 0.00000 0.00002 0.00002 2.50718 R42 2.26223 -0.00004 0.00000 0.00026 0.00026 2.26249 R43 2.41518 0.00002 0.00000 0.00001 0.00001 2.41519 R44 2.41524 0.00000 0.00000 0.00000 0.00000 2.41524 R45 5.04524 0.00000 0.00000 -0.00013 -0.00013 5.04511 R46 4.40547 0.00000 0.00000 -0.00005 -0.00005 4.40542 R47 4.42426 0.00000 0.00000 -0.00015 -0.00015 4.42412 R48 2.07348 -0.00001 0.00000 0.00003 0.00003 2.07351 R49 2.07307 0.00001 0.00000 0.00011 0.00011 2.07318 R50 2.89662 0.00005 0.00000 -0.00016 -0.00016 2.89646 R51 2.30825 -0.00004 0.00000 -0.00071 -0.00071 2.30754 R52 2.07271 0.00008 0.00000 0.00021 0.00021 2.07292 R53 2.07274 0.00010 0.00000 0.00029 0.00029 2.07303 R54 2.89503 0.00006 0.00000 0.00008 0.00008 2.89511 R55 2.06724 0.00003 0.00000 0.00008 0.00008 2.06731 R56 2.06864 0.00004 0.00000 0.00013 0.00013 2.06878 R57 2.06877 0.00002 0.00000 0.00004 0.00004 2.06881 A1 2.15135 0.00001 0.00000 0.00018 0.00018 2.15153 A2 2.06956 -0.00001 0.00000 -0.00012 -0.00012 2.06944 A3 2.06213 0.00000 0.00000 -0.00005 -0.00005 2.06208 A4 1.89273 0.00000 0.00000 0.00010 0.00010 1.89283 A5 1.87456 -0.00001 0.00000 -0.00024 -0.00025 1.87432 A6 1.88254 0.00001 0.00000 -0.00007 -0.00007 1.88248 A7 1.96267 0.00002 0.00000 0.00012 0.00012 1.96279 A8 1.92990 -0.00002 0.00000 -0.00002 -0.00002 1.92988 A9 1.91869 0.00000 0.00000 0.00010 0.00010 1.91879 A10 1.88108 0.00000 0.00000 0.00004 0.00004 1.88113 A11 1.86206 0.00000 0.00000 0.00001 0.00001 1.86207 A12 1.99247 0.00000 0.00000 -0.00003 -0.00003 1.99244 A13 1.87235 0.00000 0.00000 0.00000 0.00000 1.87235 A14 1.91682 0.00000 0.00000 -0.00007 -0.00007 1.91676 A15 1.93421 0.00000 0.00000 0.00005 0.00005 1.93426 A16 1.94101 0.00000 0.00000 0.00009 0.00009 1.94110 A17 1.92462 0.00000 0.00000 -0.00009 -0.00009 1.92453 A18 1.90491 0.00000 0.00000 0.00000 0.00000 1.90491 A19 1.93628 0.00000 0.00000 0.00004 0.00003 1.93632 A20 1.85243 0.00000 0.00000 -0.00002 -0.00002 1.85240 A21 1.90270 0.00000 0.00000 -0.00001 -0.00001 1.90269 A22 1.86873 0.00000 0.00000 0.00006 0.00006 1.86879 A23 1.97995 0.00001 0.00000 -0.00001 -0.00001 1.97994 A24 1.93962 0.00000 0.00000 -0.00007 -0.00007 1.93955 A25 1.88151 0.00000 0.00000 0.00005 0.00005 1.88156 A26 1.88716 0.00000 0.00000 0.00001 0.00001 1.88718 A27 1.90357 0.00000 0.00000 -0.00004 -0.00004 1.90353 A28 1.87039 0.00000 0.00000 0.00002 0.00002 1.87041 A29 1.95213 0.00001 0.00000 0.00005 0.00005 1.95217 A30 1.93209 0.00000 0.00000 -0.00016 -0.00016 1.93194 A31 1.88811 0.00000 0.00000 0.00009 0.00009 1.88821 A32 1.89588 0.00000 0.00000 0.00014 0.00014 1.89603 A33 1.92313 0.00000 0.00000 -0.00013 -0.00013 1.92300 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1.87620 A53 1.95082 0.00000 0.00000 0.00002 0.00002 1.95084 A54 1.94486 0.00000 0.00000 -0.00008 -0.00008 1.94478 A55 1.89006 0.00000 0.00000 0.00005 0.00005 1.89010 A56 1.90573 0.00000 0.00000 0.00003 0.00003 1.90576 A57 1.89501 0.00000 0.00000 -0.00002 -0.00002 1.89499 A58 1.85526 0.00000 0.00000 -0.00029 -0.00029 1.85497 A59 1.88881 -0.00002 0.00000 -0.00023 -0.00021 1.88860 A60 1.89970 0.00003 0.00000 0.00064 0.00060 1.90030 A61 1.89952 0.00002 0.00000 0.00044 0.00044 1.89996 A62 1.94231 0.00001 0.00000 -0.00025 -0.00025 1.94206 A63 1.97376 -0.00004 0.00000 -0.00032 -0.00030 1.97346 A64 2.04190 -0.00013 0.00000 -0.00056 -0.00057 2.04133 A65 2.09112 -0.00002 0.00000 0.00001 0.00001 2.09113 A66 2.06104 0.00001 0.00000 -0.00003 -0.00003 2.06101 A67 2.13102 0.00001 0.00000 0.00002 0.00002 2.13104 A68 0.99834 0.00001 0.00000 0.00003 0.00003 0.99837 A69 1.89452 -0.00005 0.00000 -0.00065 -0.00065 1.89387 A70 1.90083 -0.00003 0.00000 -0.00020 -0.00020 1.90063 A71 1.97574 0.00007 0.00000 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-3.11962 D56 -0.99848 0.00000 0.00000 0.00015 0.00015 -0.99833 D57 1.05576 0.00000 0.00000 0.00006 0.00006 1.05581 D58 0.83470 0.00000 0.00000 -0.00061 -0.00061 0.83409 D59 -1.29519 0.00000 0.00000 -0.00060 -0.00060 -1.29579 D60 2.98355 0.00000 0.00000 -0.00055 -0.00055 2.98300 D61 -1.24596 0.00000 0.00000 -0.00052 -0.00052 -1.24647 D62 2.90734 0.00000 0.00000 -0.00051 -0.00051 2.90683 D63 0.90289 0.00000 0.00000 -0.00046 -0.00046 0.90243 D64 2.89157 -0.00001 0.00000 -0.00063 -0.00063 2.89094 D65 0.76169 0.00000 0.00000 -0.00063 -0.00062 0.76106 D66 -1.24277 0.00000 0.00000 -0.00057 -0.00057 -1.24334 D67 2.94681 0.00000 0.00000 -0.00025 -0.00025 2.94657 D68 -1.26128 0.00000 0.00000 -0.00018 -0.00018 -1.26146 D69 0.88909 0.00000 0.00000 -0.00026 -0.00026 0.88883 D70 -1.25499 0.00000 0.00000 -0.00009 -0.00009 -1.25508 D71 0.82010 0.00000 0.00000 -0.00002 -0.00002 0.82008 D72 2.97047 0.00000 0.00000 -0.00010 -0.00010 2.97037 D73 0.90227 0.00000 0.00000 -0.00009 -0.00009 0.90218 D74 2.97736 0.00000 0.00000 -0.00002 -0.00002 2.97734 D75 -1.15546 0.00000 0.00000 -0.00010 -0.00010 -1.15556 D76 3.00225 -0.00001 0.00000 -0.00010 -0.00010 3.00214 D77 -1.20914 0.00000 0.00000 -0.00002 -0.00002 -1.20917 D78 0.91475 0.00000 0.00000 -0.00009 -0.00009 0.91465 D79 0.94072 0.00000 0.00000 -0.00027 -0.00027 0.94045 D80 3.01252 0.00000 0.00000 -0.00019 -0.00019 3.01233 D81 -1.14678 0.00000 0.00000 -0.00026 -0.00026 -1.14704 D82 -1.23238 0.00000 0.00000 -0.00034 -0.00034 -1.23272 D83 0.83942 0.00000 0.00000 -0.00026 -0.00026 0.83916 D84 2.96331 0.00000 0.00000 -0.00033 -0.00033 2.96298 D85 -1.12044 -0.00001 0.00000 0.00116 0.00117 -1.11926 D86 -3.14089 0.00003 0.00000 0.00218 0.00219 -3.13870 D87 1.01032 0.00000 0.00000 0.00134 0.00136 1.01168 D88 -3.12960 -0.00001 0.00000 0.00140 0.00140 -3.12820 D89 1.13313 0.00003 0.00000 0.00241 0.00241 1.13554 D90 -0.99884 0.00000 0.00000 0.00158 0.00158 -0.99726 D91 0.98554 -0.00001 0.00000 0.00161 0.00159 0.98714 D92 -1.03492 0.00002 0.00000 0.00262 0.00261 -1.03230 D93 3.11630 0.00000 0.00000 0.00179 0.00178 3.11808 D94 -2.72093 0.00003 0.00000 0.01376 0.01378 -2.70715 D95 -0.68199 0.00006 0.00000 0.01365 0.01364 -0.66835 D96 1.46249 0.00006 0.00000 0.01381 0.01381 1.47630 D97 -0.05620 0.00002 0.00000 0.00155 0.00155 -0.05465 D98 3.08285 0.00000 0.00000 0.00154 0.00154 3.08439 D99 -2.95868 0.00005 0.00000 0.00523 0.00523 -2.95344 D100 1.00257 0.00000 0.00000 0.00516 0.00516 1.00773 D101 -1.01881 0.00003 0.00000 0.00610 0.00610 -1.01271 D102 3.13289 0.00003 0.00000 0.00600 0.00600 3.13889 D103 3.12181 -0.00001 0.00000 0.00491 0.00491 3.12671 D104 1.10042 0.00002 0.00000 0.00585 0.00585 1.10627 D105 -1.03106 0.00002 0.00000 0.00574 0.00574 -1.02532 D106 -1.12289 -0.00001 0.00000 0.00465 0.00465 -1.11824 D107 3.13891 0.00002 0.00000 0.00559 0.00559 -3.13869 D108 1.00743 0.00002 0.00000 0.00548 0.00548 1.01291 D109 -1.79517 0.00004 0.00000 -0.00462 -0.00462 -1.79979 D110 -3.14120 -0.00001 0.00000 0.00040 0.00040 -3.14080 D111 -1.04514 0.00000 0.00000 0.00061 0.00061 -1.04453 D112 1.04518 -0.00001 0.00000 0.00046 0.00046 1.04563 D113 -1.01037 0.00002 0.00000 0.00125 0.00125 -1.00912 D114 1.08569 0.00003 0.00000 0.00146 0.00146 1.08715 D115 -3.10718 0.00002 0.00000 0.00131 0.00131 -3.10587 D116 1.01133 -0.00002 0.00000 0.00018 0.00018 1.01151 D117 3.10739 -0.00001 0.00000 0.00039 0.00039 3.10778 D118 -1.08548 -0.00001 0.00000 0.00024 0.00024 -1.08524 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.078537 0.001800 NO RMS Displacement 0.012027 0.001200 NO Predicted change in Energy=-1.970427D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.008657 -1.696665 0.039103 2 6 0 -1.226240 -1.556090 1.357027 3 6 0 0.122935 -0.869961 1.053468 4 1 0 -0.073301 0.193351 0.885289 5 1 0 0.726872 -0.949105 1.961708 6 6 0 0.866425 -1.455660 -0.145984 7 1 0 1.170630 -2.489129 0.043006 8 6 0 -1.048522 -2.974030 1.941690 9 1 0 -0.660299 -2.856454 2.955484 10 1 0 -0.343291 -3.586617 1.384430 11 1 0 -2.004639 -3.497159 2.002698 12 6 0 -2.061779 -0.700526 2.309272 13 1 0 -1.475785 -0.567486 3.221494 14 1 0 -2.999914 -1.188014 2.575542 15 1 0 -2.257523 0.279929 1.874938 16 6 0 -1.352365 -2.095816 -1.293383 17 6 0 0.001454 -1.361933 -1.402191 18 1 0 -0.193863 -0.309045 -1.628734 19 1 0 0.519494 -1.782570 -2.268061 20 6 0 -1.190355 -3.630105 -1.306617 21 1 0 -0.914895 -3.917265 -2.323510 22 1 0 -0.411459 -3.987003 -0.636926 23 1 0 -2.130701 -4.124701 -1.056850 24 6 0 -2.293160 -1.669274 -2.421976 25 1 0 -1.764752 -1.821759 -3.365108 26 1 0 -3.203324 -2.269685 -2.438576 27 1 0 -2.571367 -0.619663 -2.332947 28 8 0 -3.188129 -1.466385 0.043587 29 1 0 -5.317686 -0.207556 0.754321 30 6 0 -5.037883 0.780091 0.353083 31 1 0 -4.783129 1.407812 1.225326 32 8 0 -2.709328 2.663219 -0.887909 33 6 0 -1.692139 3.022343 -0.115512 34 8 0 -1.394959 2.320912 0.910708 35 8 0 -1.035829 4.071747 -0.434131 36 11 0 0.370064 3.759149 1.411592 37 6 0 -6.267390 1.379487 -0.348351 38 1 0 -6.523718 0.744113 -1.205420 39 1 0 -6.000267 2.362758 -0.755048 40 8 0 -3.939038 0.627342 -0.501114 41 1 0 -3.271964 1.644759 -0.605773 42 1 0 1.789092 -0.891842 -0.305983 43 6 0 -7.482892 1.517994 0.575046 44 1 0 -7.215170 2.141510 1.436923 45 1 0 -7.743413 0.532676 0.980857 46 6 0 -8.706853 2.118906 -0.123472 47 1 0 -9.555729 2.205245 0.561172 48 1 0 -8.488136 3.119408 -0.510298 49 1 0 -9.022450 1.498949 -0.968796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.539111 0.000000 3 C 2.501212 1.543759 0.000000 4 H 2.834395 2.147638 1.094269 0.000000 5 H 3.426131 2.132772 1.093574 1.761863 0.000000 6 C 2.891096 2.578444 1.527909 2.160057 2.172197 7 H 3.276565 2.888286 2.177247 3.074493 2.500002 8 C 2.484624 1.544010 2.566779 3.478411 2.693093 9 H 3.415913 2.136890 2.859594 3.732504 2.559260 10 H 2.855743 2.214360 2.776170 3.822328 2.904302 11 H 2.664113 2.188731 3.511378 4.312602 3.735694 12 C 2.479674 1.528688 2.525614 2.603995 2.821200 13 H 3.418568 2.125052 2.710670 2.829079 2.566007 14 H 2.770350 2.183158 3.488560 3.651053 3.784548 15 H 2.709086 2.168581 2.768328 2.399527 3.228725 16 C 1.538037 2.707745 3.030996 3.409237 4.029118 17 C 2.495981 3.026254 2.507400 2.767139 3.465902 18 H 2.828542 3.396424 2.758477 2.566563 3.761476 19 H 3.423731 4.029907 3.467372 3.768194 4.316088 20 C 2.493747 3.376067 3.861752 4.546546 4.641710 21 H 3.421889 4.383884 4.665526 5.282219 5.465205 22 H 2.872927 3.247931 3.585939 4.461709 4.156624 23 H 2.666715 3.639041 4.486162 5.162400 5.230854 24 C 2.477620 3.928358 4.307566 4.397175 5.371771 25 H 3.415229 4.760161 4.898274 4.998754 5.945139 26 H 2.809710 4.338742 5.021712 5.187645 6.045897 27 H 2.665182 4.037595 4.334710 4.154319 5.425032 28 O 1.201750 2.362664 3.512652 3.628407 4.390217 29 H 3.698467 4.349912 5.488955 5.261317 6.208411 30 C 3.925444 4.581950 5.463263 5.027383 6.229783 31 H 4.329272 4.631794 5.411769 4.875758 6.037998 32 O 4.512082 5.004185 4.926868 4.024068 5.742533 33 C 4.732138 4.831924 4.450959 3.409609 5.093021 34 O 4.156590 3.906253 3.536389 2.504783 4.037298 35 O 5.868980 5.909066 5.289250 4.208240 5.835762 36 Na 6.108023 5.550039 4.649514 3.631595 4.753693 37 C 5.267792 6.077757 6.918191 6.426159 7.725181 38 H 5.281288 6.318255 7.203179 6.803108 8.091275 39 H 5.748264 6.527600 7.156451 6.521192 7.975186 40 O 3.069074 3.947068 4.599811 4.129695 5.506487 41 H 3.630003 4.275863 4.538968 3.815926 5.413943 42 H 3.897400 3.507001 2.150504 2.462779 2.504798 43 C 6.370912 7.014784 7.986227 7.533457 8.683873 44 H 6.617648 7.038886 7.941270 7.423336 8.538345 45 H 6.224491 6.854050 7.990750 7.678209 8.654680 46 C 7.710437 8.465049 9.395939 8.903010 10.136856 47 H 8.512094 9.173953 10.167388 9.698928 10.846350 48 H 8.091975 8.836421 9.618263 9.017701 10.372078 49 H 7.773100 8.690432 9.661228 9.231981 10.470439 6 7 8 9 10 6 C 0.000000 7 H 1.093763 0.000000 8 C 3.214165 2.960534 0.000000 9 H 3.729908 3.459733 1.091935 0.000000 10 H 2.889041 2.301272 1.087728 1.761205 0.000000 11 H 4.126447 3.865081 1.091579 1.767924 1.774919 12 C 3.895239 4.333997 2.516074 2.651370 3.483972 13 H 4.196988 4.560593 2.758968 2.444413 3.711132 14 H 4.735707 5.049760 2.720212 2.898595 3.772227 15 H 4.105538 4.772409 3.471943 3.681793 4.342242 16 C 2.578634 2.882037 3.365899 4.371544 3.226670 17 C 1.528076 2.173969 3.857829 4.654121 3.582363 18 H 2.153482 3.067462 4.536575 5.265160 4.454657 19 H 2.174958 2.502846 4.647608 5.461737 4.164093 20 C 3.210238 2.949163 3.316934 4.364058 2.821550 21 H 3.738211 3.462569 4.370295 5.390540 3.766282 22 H 2.877796 2.282310 2.842749 3.774317 2.061755 23 H 4.115365 3.844940 3.389159 4.457506 3.073145 24 C 3.899840 4.329682 4.721556 5.743928 4.686888 25 H 4.173713 4.547207 5.477482 6.499253 5.262450 26 H 4.741463 5.033674 4.932139 5.992258 4.952724 27 H 4.159340 4.810675 5.112203 6.051687 5.252241 28 O 4.058998 4.477141 3.233219 4.098947 3.792934 29 H 6.372719 6.914463 5.223886 5.792498 6.046462 30 C 6.333127 7.023502 5.703691 6.257810 6.493921 31 H 6.480541 7.213270 5.801810 6.178603 6.684444 32 O 5.504692 6.516700 6.522537 7.031144 7.058478 33 C 5.157488 6.212641 6.372034 6.712375 6.909962 34 O 4.526913 5.520113 5.405493 5.614797 6.019079 35 O 5.852677 6.938388 7.435568 7.722078 7.901729 36 Na 5.465038 6.446310 6.901383 6.871059 7.380372 37 C 7.679214 8.393062 7.171749 7.765178 7.922100 38 H 7.783034 8.438922 7.328482 8.040950 7.978736 39 H 7.880528 8.694795 7.763599 8.338074 8.483738 40 O 5.249523 6.009756 5.224199 5.902122 5.851678 41 H 5.191364 6.102998 5.724200 6.305891 6.317066 42 H 1.093071 1.748032 4.176074 4.527293 3.829669 43 C 8.892334 9.551102 7.965370 8.446897 8.813970 44 H 8.986512 9.680262 8.028143 8.381647 8.946336 45 H 8.908006 9.458913 7.618514 8.096658 8.478990 46 C 10.218889 10.900751 9.426183 9.948931 10.236012 47 H 11.069037 11.720086 10.055013 10.511052 10.912948 48 H 10.419779 11.182737 9.924218 10.440192 10.719109 49 H 10.353578 10.992151 9.594893 10.212496 10.330946 11 12 13 14 15 11 H 0.000000 12 C 2.813966 0.000000 13 H 3.216851 1.092354 0.000000 14 H 2.578929 1.090248 1.767846 0.000000 15 H 3.787699 1.090070 1.772692 1.787972 0.000000 16 C 3.640518 3.928005 4.768137 4.301988 4.062232 17 C 4.491867 4.297598 4.918520 4.986062 4.305608 18 H 5.160454 4.376101 5.023427 5.130541 4.108686 19 H 5.248852 5.365238 5.965969 6.016662 5.397238 20 C 3.410616 4.734603 5.474020 4.930464 5.152622 21 H 4.481084 5.755469 6.502514 5.983045 6.086547 22 H 3.121824 4.712173 5.264341 4.985418 5.284328 23 H 3.125786 4.802136 5.602403 4.751204 5.292659 24 C 4.796056 4.834948 5.807822 5.070138 4.718489 25 H 5.628308 5.791716 6.711186 6.100703 5.667274 26 H 4.761139 5.129078 6.157780 5.133494 5.099164 27 H 5.234403 4.670805 5.661699 4.959833 4.314402 28 O 3.059870 2.643583 3.720112 2.554155 2.696198 29 H 4.832826 3.641679 4.580033 3.106479 3.295152 30 C 5.496968 3.856954 4.767838 3.600843 3.208832 31 H 5.690610 3.609123 4.338780 3.426550 2.841267 32 O 6.841232 4.685731 5.370873 5.187671 3.676619 33 C 6.862097 4.458248 4.906046 5.165187 3.435461 34 O 5.950974 3.395544 3.699879 4.202393 2.416478 35 O 8.010310 5.599413 5.922806 6.370310 4.604587 36 Na 7.657847 5.158332 5.040106 6.098028 4.384504 37 C 6.890584 5.392270 6.284423 5.081103 4.714984 38 H 6.978716 5.860796 6.841015 5.517787 5.282470 39 H 7.609785 5.855378 6.698518 5.718647 5.026245 40 O 5.198315 3.631199 4.620935 3.693681 2.931521 41 H 5.903351 3.932225 4.771609 4.268416 3.007620 42 H 5.148794 4.658902 4.817439 5.596917 4.743897 43 C 7.563148 6.108833 6.887543 5.605493 5.525125 44 H 7.698332 5.949420 6.592715 5.490953 5.313718 45 H 7.086413 5.963760 6.746405 5.291935 5.564014 46 C 8.998914 7.617378 8.407963 7.126678 6.997810 47 H 9.571539 8.225487 8.947114 7.651836 7.661373 48 H 9.598429 7.989990 8.757427 7.628687 7.250692 49 H 9.112657 8.002146 8.875856 7.486857 7.438888 16 17 18 19 20 16 C 0.000000 17 C 1.543778 0.000000 18 H 2.155722 1.094552 0.000000 19 H 2.133537 1.093176 1.757525 0.000000 20 C 1.542876 2.564011 3.482269 2.694689 0.000000 21 H 2.137808 2.866748 3.744576 2.572444 1.091976 22 H 2.211975 2.765343 3.815549 2.895998 1.087448 23 H 2.185894 3.506884 4.317132 3.738468 1.091448 24 C 1.529953 2.529757 2.624215 2.819140 2.510988 25 H 2.130074 2.680292 2.787650 2.534330 2.799541 26 H 2.183517 3.488367 3.681957 3.758421 2.680320 27 H 2.178459 2.834903 2.498985 3.303027 3.467464 28 O 2.356629 3.503516 3.619631 4.380658 3.239728 29 H 4.845862 5.854603 5.651798 6.759300 5.744229 30 C 4.956281 5.750145 5.345872 6.657482 6.083412 31 H 5.512661 6.121075 5.670504 7.106342 6.685758 32 O 4.965297 4.880028 3.963678 5.665259 6.487567 33 C 5.262925 4.872953 3.953836 5.710690 6.776842 34 O 4.936325 4.567583 3.848125 5.532474 6.353975 35 O 6.235170 5.615868 4.618151 6.328931 7.752654 36 Na 6.675647 5.854804 5.109970 6.653783 8.026497 37 C 6.093298 6.922742 6.432593 7.729534 7.196566 38 H 5.900493 6.859446 6.430816 7.557788 6.898462 39 H 6.463100 7.093149 6.451061 7.872753 7.704147 40 O 3.838509 4.505178 4.021776 5.367336 5.131272 41 H 4.260230 4.515500 3.786621 5.374471 5.713884 42 H 3.506176 2.149025 2.453861 2.501006 4.168509 43 C 7.357582 8.259472 7.831007 9.111267 8.345035 44 H 7.731881 8.509662 8.043770 9.431349 8.782765 45 H 7.275069 8.321744 8.032071 9.175591 8.093445 46 C 8.556931 9.464987 8.979519 10.244329 9.536703 47 H 9.446357 10.388421 9.937901 11.198989 10.369157 48 H 8.873050 9.641111 9.044344 10.404640 9.972345 49 H 8.476902 9.476460 9.035945 10.173748 9.368192 21 22 23 24 25 21 H 0.000000 22 H 1.761499 0.000000 23 H 1.767949 1.775132 0.000000 24 C 2.638707 3.478372 2.814087 0.000000 25 H 2.489644 3.736665 3.281085 1.091771 0.000000 26 H 2.822174 3.740272 2.549661 1.090490 1.768782 27 H 3.690280 4.345190 3.756049 1.089499 1.777925 28 O 4.096042 3.811367 3.065251 2.630806 3.710997 29 H 6.528366 6.347508 5.364815 4.623120 5.674389 30 C 6.799142 6.716331 5.873381 4.608020 5.595351 31 H 7.477561 7.189124 6.546175 5.382492 6.372818 32 O 6.970202 7.040501 6.814633 4.614873 5.209968 33 C 7.323764 7.144435 7.222098 5.262345 5.833564 34 O 7.043115 6.569036 6.779272 5.275901 5.964987 35 O 8.210280 8.085445 8.292665 6.204171 6.622339 36 Na 8.633043 8.050470 8.631461 7.159384 7.649891 37 C 7.784988 7.948234 6.921723 5.421196 6.294645 38 H 7.378175 7.750249 6.559422 5.020166 5.822002 39 H 8.231632 8.459799 7.559878 5.725257 6.500937 40 O 5.755000 5.809858 5.114767 3.416588 4.350641 41 H 6.280326 6.316661 5.898527 3.903775 4.679996 42 H 4.531572 3.812083 5.136143 4.663326 4.780460 43 C 9.004569 9.043177 7.946638 6.787794 7.705576 44 H 9.515413 9.388824 8.446073 7.323890 8.274906 45 H 8.794855 8.763691 7.572711 6.792137 7.757266 46 C 10.099017 10.313066 9.115899 7.795441 8.615673 47 H 10.975907 11.108423 9.890261 8.755340 9.608942 48 H 10.495547 10.758710 9.653643 8.060008 8.818672 49 H 9.843935 10.215428 8.895470 7.578437 8.333282 26 27 28 29 30 26 H 0.000000 27 H 1.770056 0.000000 28 O 2.608957 2.597162 0.000000 29 H 4.349424 4.152508 2.573870 0.000000 30 C 4.523284 3.906120 2.926436 1.102147 0.000000 31 H 5.426227 4.654444 3.493070 1.765506 1.104419 32 O 5.194434 3.589496 4.260348 4.212102 3.241667 33 C 5.973765 4.353650 4.734129 4.932895 4.054785 34 O 5.963343 4.533455 4.279132 4.669625 3.994492 35 O 6.994969 5.288923 5.960832 6.169211 5.241292 36 Na 7.996232 6.468970 6.468259 6.965433 6.264273 37 C 5.203268 4.647129 4.211229 2.153260 1.537197 38 H 4.650663 4.330390 4.191953 2.490134 2.153586 39 H 5.667158 4.810609 4.817496 3.057879 2.158465 40 O 3.561994 2.604066 2.290034 2.042999 1.400159 41 H 4.322817 2.932843 3.179294 3.076671 2.187585 42 H 5.600948 4.816250 5.022453 7.217949 7.059555 43 C 6.460893 6.095005 5.256801 2.774487 2.563560 44 H 7.111473 6.587937 5.583489 3.095885 2.787248 45 H 6.337046 6.249740 5.062147 2.546255 2.788406 46 C 7.410012 7.072887 6.583201 4.203498 3.934574 47 H 8.329258 8.070771 7.368520 4.880566 4.741867 48 H 7.790367 7.232625 7.030389 4.766519 4.257004 49 H 7.086965 6.925741 6.622493 4.427929 4.259213 31 32 33 34 35 31 H 0.000000 32 O 3.215970 0.000000 33 C 3.736145 1.326741 0.000000 34 O 3.523128 2.253834 1.278065 0.000000 35 O 4.888006 2.233935 1.278088 2.236737 0.000000 36 Na 5.667352 3.996426 2.669758 2.331248 2.341142 37 C 2.163399 3.820850 4.866839 5.119775 5.884289 38 H 3.062462 4.281746 5.451824 5.767882 6.464129 39 H 2.513012 3.307296 4.405000 4.897485 5.260160 40 O 2.074179 2.409687 3.306551 3.366565 4.505223 41 H 2.385935 1.197256 2.152659 2.506002 3.304548 42 H 7.129334 5.763062 5.241764 4.684047 5.712601 43 C 2.779160 5.122372 6.022688 6.149820 7.007476 44 H 2.549100 5.097022 5.804291 5.846704 6.738762 45 H 3.096597 5.776981 6.634636 6.595876 7.714850 46 C 4.209576 6.070498 7.072657 7.387431 7.921787 47 H 4.884129 7.013044 7.934835 8.169071 8.778563 48 H 4.434979 5.809072 6.808147 7.278051 7.513298 49 H 4.774339 6.420091 7.535402 7.898530 8.407810 36 37 38 39 40 36 Na 0.000000 37 C 7.267461 0.000000 38 H 7.966393 1.097256 0.000000 39 H 6.872070 1.097078 1.759786 0.000000 40 O 5.659949 2.451588 2.681464 2.706439 0.000000 41 H 4.669558 3.018148 3.427046 2.825145 1.221097 42 H 5.157074 8.370641 8.519867 8.453886 5.929374 43 C 8.209233 1.532740 2.165403 2.163551 3.809237 44 H 7.755847 2.160132 3.068030 2.515885 4.096552 45 H 8.742092 2.159288 2.512403 3.066125 4.083928 46 C 9.350788 2.558963 2.797633 2.789975 5.009934 47 H 10.082619 3.510311 3.801164 3.794543 5.930046 48 H 9.086839 2.825822 3.159773 2.611880 5.186981 49 H 9.949576 2.826583 2.620960 3.150467 5.178754 41 42 43 44 45 41 H 0.000000 42 H 5.669083 0.000000 43 C 4.375194 9.620458 0.000000 44 H 4.468584 9.660004 1.096941 0.000000 45 H 4.873190 9.723881 1.096998 1.753678 0.000000 46 C 5.476810 10.920750 1.532026 2.158811 2.159603 47 H 6.415732 11.791898 2.183840 2.499844 2.501622 48 H 5.421454 11.034188 2.180141 2.523569 3.077229 49 H 5.763777 11.092548 2.180378 3.076789 2.524037 46 47 48 49 46 C 0.000000 47 H 1.093975 0.000000 48 H 1.094749 1.767342 0.000000 49 H 1.094769 1.767496 1.766805 0.000000 Symmetry turned off by external request. Stoichiometry C14H28NNaO5 Framework group C1[X(C14H28NNaO5)] Deg. of freedom 141 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2719319 0.1909730 0.1383520 Standard basis: 6-311+G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 638 basis functions, 994 primitive gaussians, 659 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1942.7715111039 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 49. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 638 RedAO= T NBF= 638 NBsUse= 638 1.00D-06 NBFU= 638 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 7.60D-03 ExpMax= 3.62D+04 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not 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. Error on total polarization charges = 0.02160 SCF Done: E(RB3LYP) = -1143.85847716 A.U. after 11 cycles Convg = 0.8158D-08 -V/T = 2.0042 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000012376 0.000004470 -0.000002370 2 6 0.000003094 0.000003724 -0.000001617 3 6 0.000003350 -0.000002920 0.000001101 4 1 0.000008962 -0.000010438 0.000001617 5 1 0.000002162 -0.000000789 -0.000002356 6 6 0.000000131 0.000003724 -0.000002625 7 1 -0.000000431 0.000001069 -0.000000325 8 6 -0.000001267 0.000002236 0.000002426 9 1 0.000003812 0.000000261 -0.000001044 10 1 0.000001035 0.000000615 -0.000002752 11 1 0.000002090 0.000000625 -0.000000223 12 6 0.000002897 0.000004963 -0.000001444 13 1 0.000000550 -0.000001353 -0.000000467 14 1 0.000002775 0.000000019 -0.000000797 15 1 -0.000001103 0.000002020 -0.000004476 16 6 0.000005225 0.000004674 -0.000001764 17 6 -0.000000941 -0.000001742 -0.000004139 18 1 -0.000001162 0.000001690 -0.000000136 19 1 0.000000811 0.000003677 -0.000001476 20 6 -0.000002914 0.000001042 -0.000003030 21 1 0.000003033 0.000000883 -0.000001106 22 1 0.000000802 0.000002419 0.000000271 23 1 -0.000000358 0.000001275 -0.000003391 24 6 -0.000001811 0.000004173 -0.000000077 25 1 -0.000000379 0.000001658 -0.000000927 26 1 0.000000550 0.000000100 -0.000000550 27 1 0.000004363 -0.000007035 -0.000008434 28 8 -0.000018620 -0.000018350 0.000006258 29 1 0.000018686 -0.000014423 -0.000002319 30 6 -0.000016668 0.000003901 0.000003288 31 1 0.000006361 0.000001484 0.000003606 32 8 -0.000034633 0.000027913 0.000025434 33 6 -0.000003162 0.000005438 0.000001358 34 8 -0.000013911 0.000007650 0.000000999 35 8 -0.000001228 0.000001657 0.000001170 36 11 -0.000001776 0.000001444 0.000001227 37 6 0.000040365 -0.000004808 -0.000026317 38 1 -0.000020753 -0.000006267 0.000005958 39 1 -0.000009853 -0.000003798 0.000021307 40 8 -0.000066489 0.000041543 0.000019993 41 1 0.000100874 -0.000067507 -0.000035517 42 1 0.000000459 0.000001211 -0.000002105 43 6 -0.000018175 0.000008705 -0.000017522 44 1 0.000017390 0.000028711 0.000010889 45 1 -0.000010018 -0.000034549 -0.000010289 46 6 0.000008467 -0.000000828 0.000038412 47 1 -0.000001831 -0.000004582 0.000005052 48 1 -0.000000119 0.000003464 0.000003030 49 1 -0.000023019 0.000000952 -0.000013802 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100874 RMS 0.000015889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000085062 RMS 0.000014479 Search for a saddle point. Step number 4 out of a maximum of 275 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 Eigenvalues --- -0.02153 0.00103 0.00150 0.00177 0.00184 Eigenvalues --- 0.00218 0.00232 0.00257 0.00276 0.00289 Eigenvalues --- 0.00324 0.00362 0.00416 0.00431 0.00530 Eigenvalues --- 0.00560 0.00625 0.00816 0.01058 0.01499 Eigenvalues --- 0.01504 0.01557 0.01818 0.02200 0.02299 Eigenvalues --- 0.03174 0.03539 0.03638 0.03793 0.03891 Eigenvalues --- 0.03919 0.03969 0.03980 0.03993 0.04118 Eigenvalues --- 0.04224 0.04258 0.04391 0.04444 0.04483 Eigenvalues --- 0.04552 0.04650 0.04671 0.04681 0.04694 Eigenvalues --- 0.04736 0.04753 0.04930 0.05544 0.05644 Eigenvalues --- 0.05826 0.06313 0.06402 0.06427 0.06654 Eigenvalues --- 0.07061 0.07150 0.07393 0.07838 0.08219 Eigenvalues --- 0.08610 0.08691 0.09493 0.09817 0.10413 Eigenvalues --- 0.10495 0.11498 0.11799 0.12002 0.12499 Eigenvalues --- 0.12533 0.12640 0.13317 0.13748 0.13918 Eigenvalues --- 0.14001 0.14301 0.14630 0.14848 0.15088 Eigenvalues --- 0.15198 0.15365 0.15658 0.16021 0.16464 Eigenvalues --- 0.16710 0.16951 0.17068 0.17482 0.18447 Eigenvalues --- 0.20809 0.21293 0.22687 0.22920 0.23473 Eigenvalues --- 0.25180 0.26059 0.26132 0.26266 0.26391 Eigenvalues --- 0.26674 0.26953 0.27800 0.28530 0.29617 Eigenvalues --- 0.30118 0.30175 0.30281 0.31240 0.31817 Eigenvalues --- 0.32609 0.32820 0.32907 0.33065 0.33449 Eigenvalues --- 0.33571 0.33621 0.33648 0.33691 0.33784 Eigenvalues --- 0.33870 0.33925 0.33973 0.34125 0.34192 Eigenvalues --- 0.34361 0.34727 0.34873 0.35522 0.36525 Eigenvalues --- 0.37357 0.37517 0.37823 0.37887 0.38221 Eigenvalues --- 0.38421 0.39281 0.40716 0.46788 0.63613 Eigenvalues --- 0.763401000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R51 R42 R36 R35 R41 1 0.68766 -0.65341 -0.19821 -0.11279 0.07535 A64 A75 A67 R21 A66 1 -0.07465 0.07063 0.05974 -0.05903 -0.04911 RFO step: Lambda0=3.980522032D-09 Lambda=-9.66201524D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00412305 RMS(Int)= 0.00000494 Iteration 2 RMS(Cart)= 0.00001007 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90850 -0.00001 0.00000 0.00004 0.00004 2.90854 R2 2.90647 -0.00002 0.00000 -0.00003 -0.00003 2.90644 R3 2.27098 0.00000 0.00000 0.00004 0.00004 2.27102 R4 2.91728 0.00000 0.00000 -0.00001 -0.00001 2.91727 R5 2.91776 0.00000 0.00000 0.00000 0.00000 2.91776 R6 2.88880 0.00000 0.00000 0.00002 0.00002 2.88882 R7 2.06787 -0.00002 0.00000 -0.00003 -0.00003 2.06784 R8 2.06656 0.00000 0.00000 -0.00001 -0.00001 2.06655 R9 2.88733 0.00000 0.00000 0.00000 0.00000 2.88733 R10 4.73335 0.00000 0.00000 0.00308 0.00308 4.73644 R11 2.06691 0.00000 0.00000 0.00000 0.00000 2.06692 R12 2.88765 0.00001 0.00000 0.00001 0.00001 2.88766 R13 2.06561 0.00000 0.00000 0.00000 0.00000 2.06560 R14 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R15 2.05551 0.00000 0.00000 0.00000 0.00000 2.05551 R16 2.06279 0.00000 0.00000 0.00000 0.00000 2.06278 R17 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R18 2.06027 0.00000 0.00000 -0.00001 -0.00001 2.06026 R19 2.05993 0.00001 0.00000 0.00000 0.00000 2.05994 R20 4.56648 -0.00001 0.00000 -0.00303 -0.00303 4.56346 R21 5.53977 0.00002 0.00000 0.00064 0.00064 5.54041 R22 2.91732 0.00000 0.00000 -0.00005 -0.00005 2.91727 R23 2.91561 0.00000 0.00000 0.00001 0.00001 2.91563 R24 2.89119 0.00000 0.00000 0.00003 0.00003 2.89122 R25 2.06840 0.00000 0.00000 0.00001 0.00001 2.06841 R26 2.06580 0.00000 0.00000 0.00000 0.00000 2.06580 R27 2.06353 0.00000 0.00000 0.00000 0.00000 2.06354 R28 2.05498 0.00000 0.00000 0.00001 0.00001 2.05499 R29 2.06254 0.00000 0.00000 0.00000 0.00000 2.06253 R30 2.06315 0.00000 0.00000 0.00000 0.00000 2.06315 R31 2.06073 0.00000 0.00000 -0.00001 -0.00001 2.06071 R32 2.05886 0.00001 0.00000 -0.00001 -0.00001 2.05884 R33 4.92097 0.00003 0.00000 0.00352 0.00352 4.92449 R34 4.86391 -0.00001 0.00000 -0.00158 -0.00158 4.86233 R35 5.53016 -0.00002 0.00000 -0.00151 -0.00151 5.52865 R36 4.32754 0.00003 0.00000 0.00095 0.00095 4.32848 R37 2.08276 0.00000 0.00000 0.00000 0.00000 2.08276 R38 2.08705 0.00000 0.00000 -0.00001 -0.00001 2.08704 R39 2.90488 0.00001 0.00000 0.00006 0.00006 2.90494 R40 2.64592 0.00002 0.00000 -0.00002 -0.00002 2.64590 R41 2.50718 -0.00001 0.00000 -0.00001 -0.00001 2.50717 R42 2.26249 0.00002 0.00000 -0.00014 -0.00014 2.26234 R43 2.41519 -0.00001 0.00000 -0.00001 -0.00001 2.41518 R44 2.41524 0.00000 0.00000 -0.00001 -0.00001 2.41523 R45 5.04511 0.00000 0.00000 0.00005 0.00005 5.04516 R46 4.40542 0.00000 0.00000 -0.00001 -0.00001 4.40541 R47 4.42412 0.00000 0.00000 0.00009 0.00009 4.42421 R48 2.07351 0.00000 0.00000 0.00000 0.00000 2.07351 R49 2.07318 -0.00001 0.00000 -0.00004 -0.00004 2.07313 R50 2.89646 0.00002 0.00000 0.00011 0.00011 2.89657 R51 2.30754 0.00002 0.00000 0.00032 0.00032 2.30786 R52 2.07292 0.00003 0.00000 0.00004 0.00004 2.07296 R53 2.07303 0.00003 0.00000 0.00002 0.00002 2.07305 R54 2.89511 0.00000 0.00000 -0.00006 -0.00006 2.89505 R55 2.06731 0.00000 0.00000 0.00000 0.00000 2.06731 R56 2.06878 0.00001 0.00000 0.00000 0.00000 2.06878 R57 2.06881 0.00002 0.00000 0.00004 0.00004 2.06886 A1 2.15153 0.00001 0.00000 0.00006 0.00006 2.15159 A2 2.06944 0.00001 0.00000 -0.00004 -0.00004 2.06940 A3 2.06208 -0.00001 0.00000 -0.00001 -0.00001 2.06207 A4 1.89283 0.00000 0.00000 0.00019 0.00019 1.89302 A5 1.87432 0.00001 0.00000 -0.00013 -0.00013 1.87419 A6 1.88248 -0.00002 0.00000 0.00001 0.00001 1.88248 A7 1.96279 -0.00001 0.00000 -0.00002 -0.00002 1.96277 A8 1.92988 0.00001 0.00000 0.00001 0.00001 1.92989 A9 1.91879 0.00000 0.00000 -0.00005 -0.00005 1.91874 A10 1.88113 0.00001 0.00000 0.00000 0.00000 1.88113 A11 1.86207 0.00000 0.00000 -0.00001 -0.00001 1.86206 A12 1.99244 0.00000 0.00000 0.00011 0.00011 1.99255 A13 1.87235 0.00000 0.00000 -0.00002 -0.00002 1.87233 A14 1.91676 -0.00001 0.00000 -0.00009 -0.00009 1.91667 A15 1.93426 0.00001 0.00000 0.00000 0.00000 1.93426 A16 1.94110 0.00000 0.00000 0.00000 0.00000 1.94109 A17 1.92453 -0.00001 0.00000 -0.00002 -0.00002 1.92451 A18 1.90491 0.00000 0.00000 -0.00002 -0.00002 1.90489 A19 1.93632 0.00001 0.00000 0.00000 0.00000 1.93632 A20 1.85240 0.00000 0.00000 0.00000 0.00000 1.85241 A21 1.90269 0.00000 0.00000 0.00004 0.00004 1.90273 A22 1.86879 0.00000 0.00000 0.00001 0.00001 1.86881 A23 1.97994 0.00000 0.00000 -0.00002 -0.00002 1.97992 A24 1.93955 0.00000 0.00000 -0.00004 -0.00004 1.93951 A25 1.88156 0.00000 0.00000 0.00002 0.00002 1.88157 A26 1.88718 0.00000 0.00000 0.00004 0.00004 1.88721 A27 1.90353 0.00000 0.00000 0.00000 0.00000 1.90353 A28 1.87041 0.00000 0.00000 -0.00003 -0.00003 1.87038 A29 1.95217 0.00000 0.00000 -0.00001 -0.00001 1.95216 A30 1.93194 -0.00001 0.00000 0.00005 0.00005 1.93198 A31 1.88821 0.00000 0.00000 0.00000 0.00000 1.88820 A32 1.89603 0.00001 0.00000 0.00000 0.00000 1.89603 A33 1.92300 0.00000 0.00000 0.00000 0.00000 1.92300 A34 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0.00000 0.00000 -0.00022 -0.00022 -3.11984 D56 -0.99833 0.00000 0.00000 -0.00021 -0.00021 -0.99854 D57 1.05581 0.00000 0.00000 -0.00021 -0.00021 1.05560 D58 0.83409 0.00000 0.00000 0.00019 0.00019 0.83428 D59 -1.29579 0.00000 0.00000 0.00019 0.00019 -1.29560 D60 2.98300 0.00000 0.00000 0.00015 0.00015 2.98315 D61 -1.24647 0.00000 0.00000 0.00028 0.00028 -1.24619 D62 2.90683 0.00000 0.00000 0.00029 0.00029 2.90712 D63 0.90243 0.00000 0.00000 0.00024 0.00024 0.90268 D64 2.89094 -0.00001 0.00000 0.00030 0.00030 2.89124 D65 0.76106 -0.00001 0.00000 0.00031 0.00031 0.76137 D66 -1.24334 -0.00001 0.00000 0.00026 0.00026 -1.24308 D67 2.94657 0.00000 0.00000 0.00052 0.00052 2.94709 D68 -1.26146 0.00000 0.00000 0.00049 0.00049 -1.26097 D69 0.88883 0.00000 0.00000 0.00048 0.00048 0.88931 D70 -1.25508 0.00000 0.00000 0.00050 0.00050 -1.25458 D71 0.82008 0.00000 0.00000 0.00047 0.00047 0.82055 D72 2.97037 0.00000 0.00000 0.00046 0.00046 2.97083 D73 0.90218 0.00001 0.00000 0.00054 0.00054 0.90272 D74 2.97734 0.00001 0.00000 0.00051 0.00051 2.97785 D75 -1.15556 0.00001 0.00000 0.00049 0.00049 -1.15506 D76 3.00214 0.00000 0.00000 0.00008 0.00008 3.00222 D77 -1.20917 0.00000 0.00000 0.00008 0.00008 -1.20909 D78 0.91465 -0.00001 0.00000 0.00014 0.00014 0.91479 D79 0.94045 0.00000 0.00000 -0.00004 -0.00004 0.94041 D80 3.01233 0.00000 0.00000 -0.00004 -0.00004 3.01229 D81 -1.14704 -0.00001 0.00000 0.00002 0.00002 -1.14702 D82 -1.23272 0.00000 0.00000 -0.00001 -0.00001 -1.23272 D83 0.83916 0.00000 0.00000 0.00000 0.00000 0.83916 D84 2.96298 -0.00001 0.00000 0.00005 0.00005 2.96303 D85 -1.11926 0.00000 0.00000 0.00052 0.00052 -1.11874 D86 -3.13870 -0.00002 0.00000 0.00010 0.00010 -3.13860 D87 1.01168 0.00000 0.00000 0.00054 0.00054 1.01222 D88 -3.12820 0.00001 0.00000 0.00047 0.00047 -3.12773 D89 1.13554 -0.00001 0.00000 0.00005 0.00005 1.13560 D90 -0.99726 0.00000 0.00000 0.00050 0.00050 -0.99677 D91 0.98714 0.00002 0.00000 0.00052 0.00052 0.98766 D92 -1.03230 0.00000 0.00000 0.00011 0.00010 -1.03220 D93 3.11808 0.00001 0.00000 0.00055 0.00055 3.11862 D94 -2.70715 0.00000 0.00000 -0.00178 -0.00178 -2.70893 D95 -0.66835 -0.00003 0.00000 -0.00179 -0.00179 -0.67013 D96 1.47630 -0.00004 0.00000 -0.00199 -0.00199 1.47431 D97 -0.05465 -0.00003 0.00000 -0.00018 -0.00018 -0.05483 D98 3.08439 0.00000 0.00000 -0.00016 -0.00016 3.08422 D99 -2.95344 -0.00009 0.00000 -0.00453 -0.00453 -2.95797 D100 1.00773 -0.00002 0.00000 -0.00155 -0.00155 1.00618 D101 -1.01271 -0.00001 0.00000 -0.00161 -0.00161 -1.01432 D102 3.13889 -0.00002 0.00000 -0.00174 -0.00174 3.13715 D103 3.12671 0.00000 0.00000 -0.00126 -0.00126 3.12545 D104 1.10627 0.00000 0.00000 -0.00132 -0.00132 1.10495 D105 -1.02532 -0.00001 0.00000 -0.00145 -0.00145 -1.02677 D106 -1.11824 0.00000 0.00000 -0.00115 -0.00115 -1.11939 D107 -3.13869 0.00000 0.00000 -0.00121 -0.00121 -3.13990 D108 1.01291 -0.00001 0.00000 -0.00134 -0.00134 1.01157 D109 -1.79979 -0.00005 0.00000 0.00249 0.00249 -1.79730 D110 -3.14080 0.00001 0.00000 -0.00009 -0.00009 -3.14090 D111 -1.04453 0.00000 0.00000 -0.00019 -0.00019 -1.04473 D112 1.04563 0.00000 0.00000 -0.00010 -0.00010 1.04553 D113 -1.00912 0.00000 0.00000 -0.00033 -0.00033 -1.00945 D114 1.08715 -0.00001 0.00000 -0.00043 -0.00043 1.08672 D115 -3.10587 0.00000 0.00000 -0.00034 -0.00034 -3.10621 D116 1.01151 0.00000 0.00000 -0.00016 -0.00016 1.01135 D117 3.10778 0.00000 0.00000 -0.00026 -0.00026 3.10752 D118 -1.08524 0.00000 0.00000 -0.00017 -0.00017 -1.08540 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.021431 0.001800 NO RMS Displacement 0.004122 0.001200 NO Predicted change in Energy=-4.811171D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.008003 -1.697068 0.037383 2 6 0 -1.227530 -1.555426 1.356371 3 6 0 0.122315 -0.869897 1.054481 4 1 0 -0.073294 0.193408 0.885635 5 1 0 0.724914 -0.948903 1.963616 6 6 0 0.867393 -1.456161 -0.143707 7 1 0 1.171169 -2.489609 0.046101 8 6 0 -1.051118 -2.972932 1.942482 9 1 0 -0.664100 -2.854650 2.956657 10 1 0 -0.345457 -3.586280 1.386605 11 1 0 -2.007538 -3.495592 2.002717 12 6 0 -2.064390 -0.698919 2.306625 13 1 0 -1.479783 -0.565296 3.219652 14 1 0 -3.003026 -1.186016 2.571816 15 1 0 -2.259274 0.281242 1.871240 16 6 0 -1.349726 -2.096701 -1.293960 17 6 0 0.004168 -1.362773 -1.401150 18 1 0 -0.190871 -0.309947 -1.628236 19 1 0 0.523451 -1.783609 -2.266175 20 6 0 -1.187489 -3.630983 -1.306165 21 1 0 -0.909983 -3.918576 -2.322380 22 1 0 -0.409838 -3.987437 -0.634783 23 1 0 -2.128253 -4.125576 -1.057983 24 6 0 -2.288967 -1.670907 -2.424149 25 1 0 -1.759178 -1.823811 -3.366439 26 1 0 -3.199005 -2.271469 -2.441726 27 1 0 -2.567451 -0.621288 -2.336164 28 8 0 -3.187682 -1.467724 0.040194 29 1 0 -5.319041 -0.212080 0.748125 30 6 0 -5.038715 0.776629 0.349875 31 1 0 -4.782604 1.401322 1.223887 32 8 0 -2.711984 2.662242 -0.890921 33 6 0 -1.695395 3.022426 -0.118236 34 8 0 -1.397710 2.321210 0.907979 35 8 0 -1.040174 4.072598 -0.436547 36 11 0 0.365995 3.760944 1.409186 37 6 0 -6.268269 1.379762 -0.348340 38 1 0 -6.526834 0.747564 -1.207083 39 1 0 -6.000388 2.364033 -0.752046 40 8 0 -3.940753 0.625459 -0.505719 41 1 0 -3.273616 1.643136 -0.609435 42 1 0 1.790371 -0.892541 -0.302600 43 6 0 -7.482231 1.516988 0.577368 44 1 0 -7.211705 2.136258 1.441453 45 1 0 -7.744317 0.530453 0.979231 46 6 0 -8.705922 2.123766 -0.116466 47 1 0 -9.553478 2.208792 0.569975 48 1 0 -8.485607 3.125585 -0.498957 49 1 0 -9.024409 1.508551 -0.964195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.539133 0.000000 3 C 2.501390 1.543752 0.000000 4 H 2.834877 2.147621 1.094252 0.000000 5 H 3.426217 2.132758 1.093570 1.761832 0.000000 6 C 2.891147 2.578524 1.527907 2.159980 2.172192 7 H 3.276481 2.888470 2.177245 3.074424 2.499957 8 C 2.484525 1.544012 2.566759 3.478330 2.692849 9 H 3.415880 2.136902 2.859365 3.732136 2.558782 10 H 2.855448 2.214347 2.776302 3.822444 2.904203 11 H 2.664063 2.188703 3.511367 4.312528 3.735432 12 C 2.479706 1.528699 2.525624 2.603829 2.821412 13 H 3.418591 2.125043 2.710621 2.828688 2.566217 14 H 2.770307 2.183153 3.488552 3.650938 3.784662 15 H 2.709221 2.168625 2.768425 2.399508 3.229113 16 C 1.538021 2.707797 3.031028 3.409474 4.029066 17 C 2.495988 3.026238 2.507391 2.767144 3.465893 18 H 2.828490 3.396139 2.758369 2.566464 3.761426 19 H 3.423759 4.029993 3.467353 3.768104 4.316069 20 C 2.493671 3.376187 3.861585 4.546580 4.641369 21 H 3.421874 4.383893 4.665113 5.282028 5.464578 22 H 2.872582 3.247767 3.585507 4.461435 4.155963 23 H 2.666822 3.639516 4.486313 5.162764 5.230858 24 C 2.477653 3.928398 4.307756 4.397676 5.371895 25 H 3.415256 4.760211 4.898418 4.999151 5.945222 26 H 2.809698 4.338776 5.021856 5.188162 6.045938 27 H 2.665335 4.037675 4.335104 4.155062 5.425414 28 O 1.201770 2.362670 3.513155 3.629538 4.390574 29 H 3.697745 4.349138 5.489529 5.263192 6.208842 30 C 3.924544 4.580027 5.462943 5.028180 6.229049 31 H 4.325069 4.625847 5.407898 4.873507 6.033532 32 O 4.512308 5.004263 4.928879 4.026659 5.744652 33 C 4.732395 4.832194 4.453034 3.412084 5.095435 34 O 4.156555 3.906190 3.537668 2.506415 4.039003 35 O 5.869442 5.909680 5.291767 4.210836 5.838818 36 Na 6.107995 5.550307 4.650793 3.632409 4.755930 37 C 5.269301 6.077041 6.918702 6.427119 7.724794 38 H 5.286280 6.321209 7.207082 6.806963 8.094392 39 H 5.749337 6.525929 7.156069 6.521047 7.973710 40 O 3.069954 3.947812 4.602047 4.132769 5.508601 41 H 3.630029 4.275706 4.540517 3.818247 5.415488 42 H 3.897498 3.507040 2.150487 2.462607 2.504817 43 C 6.370943 7.011979 7.984608 7.532545 8.680987 44 H 6.613949 7.031793 7.935651 7.418929 8.531166 45 H 6.225290 6.852856 7.990653 7.678995 8.653635 46 C 7.712624 8.463572 9.395259 8.902402 10.134530 47 H 8.513142 9.171105 10.165335 9.697180 10.842445 48 H 8.093516 8.833673 9.616307 9.015640 10.368193 49 H 7.778759 8.692773 9.664089 9.234388 10.471889 6 7 8 9 10 6 C 0.000000 7 H 1.093765 0.000000 8 C 3.214570 2.961152 0.000000 9 H 3.730080 3.460175 1.091936 0.000000 10 H 2.889682 2.302127 1.087728 1.761216 0.000000 11 H 4.126941 3.865815 1.091577 1.767946 1.774918 12 C 3.895239 4.334210 2.516040 2.651514 3.483966 13 H 4.197029 4.560916 2.758919 2.444513 3.711213 14 H 4.735735 5.050000 2.720125 2.898796 3.772091 15 H 4.105438 4.772492 3.471940 3.681919 4.342268 16 C 2.578563 2.881848 3.366230 4.371764 3.226891 17 C 1.528084 2.173979 3.858253 4.654327 3.582987 18 H 2.153499 3.067488 4.536689 5.265046 4.455055 19 H 2.174946 2.502917 4.648285 5.462178 4.165024 20 C 3.209938 2.948664 3.317430 4.364434 2.821706 21 H 3.737535 3.461624 4.370722 5.390792 3.766388 22 H 2.877470 2.281813 2.843018 3.774427 2.061814 23 H 4.115285 3.844681 3.389926 4.458288 3.073306 24 C 3.899890 4.329543 4.721759 5.744085 4.686974 25 H 4.173732 4.547047 5.477816 6.499490 5.262729 26 H 4.741436 5.033417 4.932216 5.992361 4.952533 27 H 4.159571 4.810726 5.112369 6.051827 5.252375 28 O 4.059259 4.477037 3.232532 4.098511 3.792011 29 H 6.372995 6.913956 5.221491 5.790446 6.043957 30 C 6.333332 7.023051 5.700574 6.254499 6.491260 31 H 6.477498 7.209294 5.794348 6.170726 6.677643 32 O 5.507405 6.519084 6.522411 7.030916 7.059150 33 C 5.160065 6.215040 6.372282 6.712567 6.910996 34 O 4.528274 5.521408 5.405392 5.614694 6.019531 35 O 5.855915 6.941581 7.436357 7.722825 7.903475 36 Na 5.466357 6.447923 6.902007 6.871815 7.381624 37 C 7.681277 8.394811 7.170250 7.762729 7.921573 38 H 7.788566 8.444466 7.331120 8.042657 7.982408 39 H 7.882282 8.696327 7.761376 8.334572 8.482823 40 O 5.251901 6.011647 5.224185 5.902175 5.851990 41 H 5.193313 6.104541 5.723624 6.305289 6.317047 42 H 1.093070 1.748036 4.176419 4.527367 3.830326 43 C 8.892456 9.550727 7.961290 8.441513 8.810888 44 H 8.982762 9.675651 8.019208 8.371149 8.938446 45 H 8.908938 9.459249 7.615805 8.093121 8.476826 46 C 10.220811 10.902595 9.423992 9.944828 10.235293 47 H 11.069588 11.720387 10.051078 10.505034 10.910426 48 H 10.420998 11.183953 9.920896 10.434579 10.717580 49 H 10.359076 10.997989 9.597178 10.212999 10.334784 11 12 13 14 15 11 H 0.000000 12 C 2.813711 0.000000 13 H 3.216534 1.092355 0.000000 14 H 2.578568 1.090242 1.767839 0.000000 15 H 3.787497 1.090071 1.772695 1.787965 0.000000 16 C 3.641111 3.927945 4.768104 4.301973 4.062066 17 C 4.492459 4.297351 4.918322 4.985872 4.305170 18 H 5.160662 4.375443 5.022800 5.129927 4.107813 19 H 5.249784 5.365070 5.965864 6.016587 5.396793 20 C 3.411673 4.734787 5.474203 4.930799 5.152682 21 H 4.482188 5.755565 6.502560 5.983383 6.086502 22 H 3.122653 4.712088 5.264267 4.985465 5.284145 23 H 3.127193 4.802774 5.603059 4.752019 5.293161 24 C 4.796438 4.834813 5.807723 5.069977 4.718277 25 H 5.628887 5.791561 6.711074 6.100558 5.666977 26 H 4.761423 5.129045 6.157756 5.133442 5.099128 27 H 5.234598 4.670609 5.661560 4.959528 4.314138 28 O 3.058838 2.643777 3.720250 2.553933 2.696953 29 H 4.829235 3.641248 4.579641 3.104565 3.296502 30 C 5.492886 3.853923 4.764702 3.596252 3.207063 31 H 5.682194 3.601669 4.331200 3.417327 2.835637 32 O 6.840198 4.684131 5.369556 5.185012 3.674730 33 C 6.861519 4.456963 4.905072 5.163067 3.433666 34 O 5.950254 3.394385 3.698984 4.200717 2.414878 35 O 8.010200 5.598338 5.922086 6.368364 4.602876 36 Na 7.657888 5.157766 5.039944 6.097083 4.383362 37 C 6.888424 5.389096 6.280400 5.076647 4.712253 38 H 6.980776 5.861046 6.840491 5.516886 5.282575 39 H 7.607022 5.850574 6.692625 5.712713 5.021512 40 O 5.197368 3.630977 4.620895 3.692154 2.931859 41 H 5.901934 3.930758 4.770422 4.265874 3.006226 42 H 5.149220 4.658833 4.817391 5.596878 4.743729 43 C 7.558429 6.103570 6.880912 5.598868 5.520910 44 H 7.688700 5.939832 6.581437 5.479799 5.305881 45 H 7.082881 5.961116 6.742740 5.287952 5.562687 46 C 8.996470 7.612415 8.401061 7.120712 6.993221 47 H 9.567338 8.219317 8.938731 7.644639 7.655988 48 H 9.594985 7.983116 8.748270 7.620908 7.243987 49 H 9.114850 8.000815 8.872812 7.484725 7.437273 16 17 18 19 20 16 C 0.000000 17 C 1.543751 0.000000 18 H 2.155731 1.094555 0.000000 19 H 2.133547 1.093173 1.757528 0.000000 20 C 1.542884 2.563951 3.482278 2.694759 0.000000 21 H 2.137814 2.866438 3.744484 2.572154 1.091976 22 H 2.211965 2.765426 3.815604 2.896434 1.087454 23 H 2.185892 3.506860 4.317136 3.738459 1.091446 24 C 1.529968 2.529811 2.624442 2.819105 2.510984 25 H 2.130091 2.680356 2.787960 2.534283 2.799540 26 H 2.183517 3.488387 3.682147 3.758391 2.680294 27 H 2.178506 2.835009 2.499245 3.302963 3.467486 28 O 2.356621 3.503768 3.620081 4.380826 3.239312 29 H 4.845345 5.854915 5.652857 6.759469 5.742711 30 C 4.956497 5.750983 5.347445 6.658546 6.082883 31 H 5.510024 6.119168 5.669837 7.104825 6.682074 32 O 4.966460 4.882475 3.966554 5.667889 6.488544 33 C 5.263770 4.874869 3.955806 5.712696 6.777684 34 O 4.936473 4.568267 3.848614 5.533141 6.354150 35 O 6.236284 5.618218 4.620405 6.331479 7.753909 36 Na 6.675530 5.855030 5.109617 6.653957 8.026645 37 C 6.096890 6.926282 6.436460 7.733853 7.199954 38 H 5.907609 6.866234 6.437400 7.565384 6.905802 39 H 6.466875 7.096838 6.455103 7.877563 7.707870 40 O 3.839909 4.507468 4.024506 5.369538 5.132103 41 H 4.261022 4.517319 3.788905 5.376346 5.714341 42 H 3.506137 2.149058 2.453986 2.500943 4.168195 43 C 7.359907 8.261581 7.833665 9.114309 8.347040 44 H 7.730668 8.508374 8.043570 9.431040 8.780755 45 H 7.277371 8.324034 8.034905 9.178428 8.095220 46 C 8.562270 9.469532 8.984125 10.250374 9.542503 47 H 9.450560 10.391824 9.941558 11.203907 10.373652 48 H 8.878350 9.645495 9.048800 10.410878 9.978243 49 H 8.485714 9.484230 9.043189 10.183079 9.378116 21 22 23 24 25 21 H 0.000000 22 H 1.761497 0.000000 23 H 1.767974 1.775143 0.000000 24 C 2.638933 3.478401 2.813830 0.000000 25 H 2.489825 3.736836 3.280748 1.091772 0.000000 26 H 2.822556 3.740193 2.549308 1.090483 1.768782 27 H 3.690460 4.345222 3.755886 1.089493 1.777873 28 O 4.095893 3.810639 3.064728 2.630961 3.711141 29 H 6.527320 6.345552 5.362705 4.623077 5.674499 30 C 6.799436 6.715087 5.872348 4.609421 5.597200 31 H 7.474925 7.184320 6.542103 5.381912 6.372886 32 O 6.971617 7.041571 6.814919 4.615833 5.211593 33 C 7.324796 7.145464 7.222494 5.262788 5.834458 34 O 7.043296 6.569249 6.779361 5.275832 5.965107 35 O 8.211710 8.087076 8.293380 6.204667 6.623358 36 Na 8.632945 8.050909 8.631651 7.158791 7.649342 37 C 7.789766 7.950478 6.924744 5.426823 6.301088 38 H 7.386864 7.756636 6.566372 5.028893 5.831409 39 H 8.237071 8.462220 7.563204 5.731606 6.508529 40 O 5.756221 5.810579 5.114928 3.417904 4.352231 41 H 6.281208 6.317058 5.898397 3.904561 4.681272 42 H 4.530818 3.811777 5.136023 4.663456 4.780551 43 C 9.008236 9.043602 7.948457 6.792773 7.711542 44 H 9.515206 9.384871 8.443887 7.326031 8.278165 45 H 8.797875 8.764186 7.574234 6.796310 7.762042 46 C 10.107058 10.316999 9.121758 7.803990 8.625714 47 H 10.982730 11.110844 9.894869 8.762988 9.618126 48 H 10.504054 10.762508 9.659596 8.069141 8.829712 49 H 9.856078 10.223758 8.905568 7.589901 8.346196 26 27 28 29 30 26 H 0.000000 27 H 1.770057 0.000000 28 O 2.608843 2.597733 0.000000 29 H 4.348654 4.153497 2.573033 0.000000 30 C 4.524210 3.908469 2.925637 1.102148 0.000000 31 H 5.425302 4.655300 3.489460 1.765553 1.104414 32 O 5.194583 3.590430 4.260268 4.212474 3.241726 33 C 5.973673 4.353888 4.734287 4.933904 4.054691 34 O 5.963043 4.533327 4.279378 4.671182 3.994262 35 O 6.994890 5.289016 5.961061 6.170139 5.241202 36 Na 7.995546 6.468131 6.468519 6.967177 6.264118 37 C 5.209044 4.653139 4.212975 2.153423 1.537230 38 H 4.659759 4.338813 4.196801 2.490486 2.153940 39 H 5.673680 4.817326 4.818850 3.057957 2.158447 40 O 3.562374 2.605929 2.290536 2.042859 1.400148 41 H 4.322845 2.933919 3.179128 3.077102 2.187850 42 H 5.600997 4.816593 5.022883 7.218780 7.060331 43 C 6.466325 6.100488 5.257396 2.774567 2.563328 44 H 7.113994 6.591172 5.580768 3.094765 2.786039 45 H 6.341418 6.254462 5.063341 2.546906 2.788722 46 C 7.419641 7.081187 6.585918 4.204124 3.934546 47 H 8.338010 8.078340 7.370264 4.880862 4.741584 48 H 7.800686 7.241475 7.032580 4.766798 4.256662 49 H 7.099787 6.936196 6.628302 4.429713 4.260075 31 32 33 34 35 31 H 0.000000 32 O 3.217110 0.000000 33 C 3.736325 1.326736 0.000000 34 O 3.521860 2.253810 1.278060 0.000000 35 O 4.888613 2.233945 1.278084 2.236726 0.000000 36 Na 5.666588 3.996448 2.669786 2.331244 2.341190 37 C 2.163230 3.819203 4.864408 5.117324 5.881507 38 H 3.062573 4.280073 5.450081 5.766954 6.461657 39 H 2.512792 3.304817 4.400927 4.893072 5.255707 40 O 2.074177 2.409718 3.307148 3.367667 4.505654 41 H 2.386753 1.197181 2.152789 2.506263 3.304609 42 H 7.127128 5.766611 5.245143 4.685889 5.716864 43 C 2.778372 5.120814 6.019773 6.146338 7.004232 44 H 2.547155 5.095499 5.800654 5.841347 6.735286 45 H 3.096775 5.776363 6.633537 6.594794 7.713413 46 C 4.208432 6.067703 7.067890 7.382305 7.916065 47 H 4.882709 7.010412 7.930012 8.163543 8.772867 48 H 4.433228 5.805432 6.801659 7.270816 7.505677 49 H 4.774108 6.417404 7.531394 7.895060 8.402425 36 37 38 39 40 36 Na 0.000000 37 C 7.264461 0.000000 38 H 7.964698 1.097255 0.000000 39 H 6.866813 1.097054 1.759879 0.000000 40 O 5.660938 2.451749 2.682281 2.706549 0.000000 41 H 4.669766 3.017530 3.426756 2.824060 1.221268 42 H 5.158874 8.373000 8.525487 8.455956 5.932231 43 C 8.204993 1.532797 2.165423 2.163489 3.809194 44 H 7.749979 2.160027 3.067941 2.516070 4.095499 45 H 8.740601 2.159279 2.511846 3.066044 4.084262 46 C 9.343856 2.559191 2.798536 2.789553 5.010317 47 H 10.075187 3.510440 3.801802 3.794244 5.930155 48 H 9.077199 2.826158 3.161205 2.611576 5.187135 49 H 9.944139 2.827042 2.622208 3.149850 5.180116 41 42 43 44 45 41 H 0.000000 42 H 5.671664 0.000000 43 C 4.374569 9.620879 0.000000 44 H 4.467421 9.656744 1.096961 0.000000 45 H 4.873304 9.725136 1.097011 1.753835 0.000000 46 C 5.475762 10.922679 1.531994 2.158692 2.159602 47 H 6.414643 11.792479 2.183738 2.499728 2.501474 48 H 5.419844 11.035380 2.180097 2.523249 3.077216 49 H 5.763296 11.097856 2.180550 3.076858 2.524324 46 47 48 49 46 C 0.000000 47 H 1.093975 0.000000 48 H 1.094750 1.767335 0.000000 49 H 1.094792 1.767464 1.766792 0.000000 Symmetry turned off by external request. Stoichiometry C14H28NNaO5 Framework group C1[X(C14H28NNaO5)] Deg. of freedom 141 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2720555 0.1908924 0.1383554 Standard basis: 6-311+G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 638 basis functions, 994 primitive gaussians, 659 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1942.7328568810 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 49. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 638 RedAO= T NBF= 638 NBsUse= 638 1.00D-06 NBFU= 638 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 7.60D-03 ExpMax= 3.62D+04 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not 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. Error on total polarization charges = 0.02160 SCF Done: E(RB3LYP) = -1143.85847763 A.U. after 10 cycles Convg = 0.3923D-08 -V/T = 2.0042 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000504 0.000001001 -0.000001293 2 6 -0.000000815 0.000000404 -0.000001543 3 6 0.000001461 0.000000621 -0.000000705 4 1 0.000001462 -0.000001076 -0.000000162 5 1 0.000001402 -0.000000544 -0.000001983 6 6 0.000001695 0.000001509 -0.000002190 7 1 0.000000078 0.000000681 -0.000001622 8 6 0.000001772 -0.000000001 -0.000001077 9 1 0.000002819 -0.000000160 -0.000001967 10 1 0.000001947 -0.000000061 -0.000003327 11 1 0.000001918 -0.000000204 -0.000000684 12 6 0.000000868 -0.000000581 -0.000000938 13 1 0.000001300 -0.000000624 -0.000000612 14 1 0.000002220 -0.000000937 -0.000000211 15 1 0.000002474 0.000001599 -0.000000518 16 6 0.000000514 0.000001163 0.000000155 17 6 -0.000002334 0.000000511 -0.000003496 18 1 -0.000001138 0.000001196 -0.000000430 19 1 -0.000000764 0.000002234 -0.000002422 20 6 0.000000067 0.000000641 -0.000001496 21 1 0.000000485 0.000001340 -0.000001672 22 1 0.000000007 0.000001277 -0.000001389 23 1 0.000000232 0.000000614 -0.000002001 24 6 -0.000000932 -0.000000040 -0.000000078 25 1 -0.000001285 0.000001059 -0.000001058 26 1 -0.000000609 0.000000639 -0.000000534 27 1 0.000000847 -0.000000544 -0.000002289 28 8 -0.000001590 -0.000000769 0.000001231 29 1 -0.000001242 -0.000000023 -0.000000119 30 6 -0.000000635 0.000003391 -0.000002053 31 1 -0.000000159 -0.000001093 0.000001496 32 8 -0.000022102 0.000014734 0.000012204 33 6 -0.000002971 0.000001861 0.000002306 34 8 -0.000001378 -0.000000486 0.000001841 35 8 -0.000001264 0.000000515 0.000000236 36 11 -0.000000166 0.000000381 -0.000000063 37 6 0.000007247 -0.000002956 0.000002534 38 1 0.000004600 -0.000005149 0.000005307 39 1 -0.000002560 -0.000000415 0.000003935 40 8 -0.000020163 0.000014492 0.000022095 41 1 0.000041301 -0.000030417 -0.000029926 42 1 -0.000000073 0.000001062 -0.000002599 43 6 0.000005995 0.000002452 -0.000012477 44 1 0.000002835 0.000007046 0.000012929 45 1 -0.000006402 -0.000016282 0.000002630 46 6 -0.000013584 0.000002163 0.000004563 47 1 -0.000003887 -0.000001516 0.000005062 48 1 -0.000000772 0.000003745 0.000002521 49 1 0.000000772 -0.000004453 0.000001888 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041301 RMS 0.000006847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024041 RMS 0.000004341 Search for a saddle point. Step number 5 out of a maximum of 275 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 Eigenvalues --- -0.02156 -0.00043 0.00124 0.00177 0.00181 Eigenvalues --- 0.00217 0.00231 0.00258 0.00276 0.00303 Eigenvalues --- 0.00318 0.00357 0.00417 0.00432 0.00533 Eigenvalues --- 0.00560 0.00623 0.00810 0.01064 0.01504 Eigenvalues --- 0.01529 0.01558 0.01828 0.02200 0.02309 Eigenvalues --- 0.03176 0.03544 0.03638 0.03794 0.03896 Eigenvalues --- 0.03918 0.03969 0.03979 0.03995 0.04118 Eigenvalues --- 0.04242 0.04267 0.04414 0.04444 0.04487 Eigenvalues --- 0.04552 0.04650 0.04672 0.04682 0.04694 Eigenvalues --- 0.04735 0.04760 0.04931 0.05546 0.05651 Eigenvalues --- 0.05826 0.06313 0.06400 0.06427 0.06654 Eigenvalues --- 0.07061 0.07150 0.07393 0.07838 0.08219 Eigenvalues --- 0.08610 0.08691 0.09496 0.09823 0.10432 Eigenvalues --- 0.10519 0.11499 0.11799 0.12002 0.12500 Eigenvalues --- 0.12533 0.12640 0.13318 0.13750 0.13916 Eigenvalues --- 0.14002 0.14301 0.14630 0.14848 0.15089 Eigenvalues --- 0.15198 0.15365 0.15658 0.16021 0.16470 Eigenvalues --- 0.16725 0.16954 0.17068 0.17482 0.18447 Eigenvalues --- 0.20791 0.21292 0.22689 0.22915 0.23473 Eigenvalues --- 0.25185 0.26059 0.26134 0.26266 0.26398 Eigenvalues --- 0.26674 0.26953 0.27801 0.28533 0.29611 Eigenvalues --- 0.30120 0.30176 0.30280 0.31229 0.31819 Eigenvalues --- 0.32609 0.32820 0.32907 0.33066 0.33449 Eigenvalues --- 0.33571 0.33621 0.33648 0.33691 0.33784 Eigenvalues --- 0.33870 0.33925 0.33973 0.34125 0.34192 Eigenvalues --- 0.34361 0.34727 0.34873 0.35523 0.36528 Eigenvalues --- 0.37339 0.37517 0.37824 0.37887 0.38226 Eigenvalues --- 0.38419 0.39283 0.40718 0.46789 0.63614 Eigenvalues --- 0.763411000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R51 R42 R36 R35 R41 1 0.68738 -0.65320 -0.19812 -0.11316 0.07534 A64 A75 A67 R21 A66 1 -0.07469 0.07156 0.05971 -0.05901 -0.04910 RFO step: Lambda0=3.031420080D-10 Lambda=-4.26110997D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.400 Iteration 1 RMS(Cart)= 0.05051612 RMS(Int)= 0.00063148 Iteration 2 RMS(Cart)= 0.00193265 RMS(Int)= 0.00000771 Iteration 3 RMS(Cart)= 0.00000281 RMS(Int)= 0.00000710 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000710 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90854 0.00001 0.00000 0.00075 0.00074 2.90928 R2 2.90644 0.00001 0.00000 0.00096 0.00096 2.90740 R3 2.27102 0.00001 0.00000 0.00001 0.00001 2.27103 R4 2.91727 0.00000 0.00000 0.00000 0.00000 2.91726 R5 2.91776 0.00000 0.00000 0.00025 0.00025 2.91801 R6 2.88882 0.00000 0.00000 0.00001 0.00001 2.88884 R7 2.06784 0.00000 0.00000 -0.00010 -0.00010 2.06774 R8 2.06655 0.00000 0.00000 -0.00015 -0.00015 2.06640 R9 2.88733 0.00000 0.00000 -0.00021 -0.00021 2.88711 R10 4.73644 0.00001 0.00000 0.11374 0.11374 4.85018 R11 2.06692 0.00000 0.00000 0.00005 0.00005 2.06697 R12 2.88766 0.00000 0.00000 -0.00039 -0.00039 2.88727 R13 2.06560 0.00000 0.00000 -0.00003 -0.00003 2.06557 R14 2.06346 0.00000 0.00000 -0.00002 -0.00002 2.06344 R15 2.05551 0.00000 0.00000 0.00022 0.00022 2.05573 R16 2.06278 0.00000 0.00000 -0.00004 -0.00004 2.06274 R17 2.06425 0.00000 0.00000 0.00016 0.00016 2.06441 R18 2.06026 0.00000 0.00000 -0.00007 -0.00007 2.06019 R19 2.05994 -0.00001 0.00000 0.00057 0.00057 2.06051 R20 4.56346 -0.00001 0.00000 -0.07146 -0.07146 4.49200 R21 5.54041 -0.00001 0.00000 0.00585 0.00585 5.54626 R22 2.91727 0.00000 0.00000 -0.00132 -0.00132 2.91595 R23 2.91563 0.00000 0.00000 -0.00013 -0.00013 2.91550 R24 2.89122 0.00000 0.00000 -0.00033 -0.00033 2.89089 R25 2.06841 0.00000 0.00000 0.00023 0.00023 2.06864 R26 2.06580 0.00000 0.00000 -0.00006 -0.00006 2.06574 R27 2.06354 0.00000 0.00000 0.00001 0.00001 2.06355 R28 2.05499 0.00000 0.00000 -0.00017 -0.00017 2.05482 R29 2.06253 0.00000 0.00000 0.00004 0.00004 2.06257 R30 2.06315 0.00000 0.00000 0.00001 0.00001 2.06316 R31 2.06071 0.00000 0.00000 -0.00023 -0.00023 2.06048 R32 2.05884 -0.00001 0.00000 -0.00020 -0.00020 2.05864 R33 4.92449 -0.00001 0.00000 0.03735 0.03735 4.96184 R34 4.86233 0.00000 0.00000 -0.02894 -0.02896 4.83337 R35 5.52865 0.00001 0.00000 -0.01290 -0.01287 5.51578 R36 4.32848 0.00000 0.00000 -0.00917 -0.00918 4.31931 R37 2.08276 0.00000 0.00000 0.00015 0.00015 2.08291 R38 2.08704 0.00000 0.00000 0.00007 0.00007 2.08711 R39 2.90494 0.00000 0.00000 -0.00051 -0.00051 2.90443 R40 2.64590 0.00000 0.00000 -0.00059 -0.00060 2.64530 R41 2.50717 0.00000 0.00000 -0.00037 -0.00037 2.50679 R42 2.26234 0.00000 0.00000 0.00653 0.00653 2.26887 R43 2.41518 0.00000 0.00000 0.00044 0.00045 2.41563 R44 2.41523 0.00000 0.00000 0.00004 0.00005 2.41528 R45 5.04516 0.00000 0.00000 0.00203 0.00198 5.04715 R46 4.40541 0.00000 0.00000 0.00066 0.00069 4.40611 R47 4.42421 0.00000 0.00000 0.00170 0.00172 4.42592 R48 2.07351 0.00000 0.00000 -0.00010 -0.00010 2.07341 R49 2.07313 0.00000 0.00000 0.00000 0.00000 2.07313 R50 2.89657 0.00001 0.00000 -0.00045 -0.00045 2.89611 R51 2.30786 0.00000 0.00000 -0.00809 -0.00809 2.29977 R52 2.07296 0.00001 0.00000 -0.00016 -0.00016 2.07280 R53 2.07305 0.00001 0.00000 -0.00037 -0.00037 2.07268 R54 2.89505 0.00001 0.00000 0.00116 0.00116 2.89621 R55 2.06731 0.00000 0.00000 -0.00010 -0.00010 2.06722 R56 2.06878 0.00001 0.00000 -0.00024 -0.00024 2.06854 R57 2.06886 0.00000 0.00000 -0.00034 -0.00034 2.06852 A1 2.15159 -0.00001 0.00000 0.00076 0.00074 2.15232 A2 2.06940 0.00000 0.00000 -0.00089 -0.00089 2.06851 A3 2.06207 0.00001 0.00000 0.00024 0.00024 2.06231 A4 1.89302 0.00000 0.00000 0.00257 0.00256 1.89558 A5 1.87419 0.00000 0.00000 -0.00181 -0.00181 1.87238 A6 1.88248 0.00001 0.00000 0.00045 0.00046 1.88294 A7 1.96277 0.00000 0.00000 -0.00140 -0.00140 1.96137 A8 1.92989 0.00000 0.00000 -0.00019 -0.00019 1.92970 A9 1.91874 0.00000 0.00000 0.00045 0.00044 1.91918 A10 1.88113 0.00000 0.00000 0.00050 0.00051 1.88164 A11 1.86206 0.00000 0.00000 0.00007 0.00008 1.86214 A12 1.99255 0.00000 0.00000 0.00101 0.00100 1.99354 A13 1.87233 0.00000 0.00000 -0.00058 -0.00059 1.87174 A14 1.91667 0.00000 0.00000 -0.00052 -0.00052 1.91615 A15 1.93426 0.00000 0.00000 -0.00053 -0.00052 1.93373 A16 1.94109 0.00000 0.00000 -0.00025 -0.00025 1.94084 A17 1.92451 0.00001 0.00000 -0.00086 -0.00087 1.92364 A18 1.90489 0.00000 0.00000 0.00020 0.00020 1.90508 A19 1.93632 0.00000 0.00000 0.00074 0.00074 1.93706 A20 1.85241 0.00000 0.00000 0.00006 0.00006 1.85247 A21 1.90273 0.00000 0.00000 0.00017 0.00017 1.90290 A22 1.86881 0.00000 0.00000 0.00009 0.00009 1.86889 A23 1.97992 0.00000 0.00000 -0.00024 -0.00024 1.97968 A24 1.93951 0.00000 0.00000 -0.00028 -0.00028 1.93923 A25 1.88157 0.00000 0.00000 0.00016 0.00016 1.88173 A26 1.88721 0.00000 0.00000 0.00056 0.00056 1.88777 A27 1.90353 0.00000 0.00000 -0.00022 -0.00022 1.90331 A28 1.87038 0.00000 0.00000 -0.00075 -0.00075 1.86963 A29 1.95216 0.00000 0.00000 -0.00027 -0.00027 1.95189 A30 1.93198 0.00000 0.00000 0.00041 0.00041 1.93240 A31 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A50 1.88737 0.00000 0.00000 0.00028 0.00028 1.88765 A51 1.90441 0.00000 0.00000 -0.00028 -0.00028 1.90413 A52 1.87621 0.00000 0.00000 -0.00047 -0.00047 1.87574 A53 1.95083 0.00000 0.00000 0.00064 0.00064 1.95147 A54 1.94484 0.00001 0.00000 0.00056 0.00056 1.94539 A55 1.89011 0.00000 0.00000 0.00011 0.00011 1.89022 A56 1.90568 0.00000 0.00000 -0.00125 -0.00125 1.90444 A57 1.89501 0.00000 0.00000 0.00034 0.00034 1.89535 A58 1.85505 0.00000 0.00000 0.00025 0.00025 1.85530 A59 1.88878 0.00000 0.00000 -0.00174 -0.00175 1.88703 A60 1.90012 0.00000 0.00000 -0.00184 -0.00183 1.89829 A61 1.89970 0.00001 0.00000 0.00338 0.00338 1.90308 A62 1.94208 0.00001 0.00000 0.00042 0.00042 1.94250 A63 1.97364 -0.00001 0.00000 -0.00051 -0.00052 1.97311 A64 2.04163 0.00001 0.00000 -0.00332 -0.00332 2.03831 A65 2.09111 0.00000 0.00000 -0.00021 -0.00016 2.09095 A66 2.06104 0.00000 0.00000 0.00064 0.00063 2.06167 A67 2.13103 0.00000 0.00000 -0.00043 -0.00047 2.13056 A68 0.99835 0.00000 0.00000 -0.00031 -0.00033 0.99802 A69 1.89431 -0.00001 0.00000 -0.00464 -0.00464 1.88967 A70 1.90059 0.00000 0.00000 0.00169 0.00169 1.90228 A71 1.97609 0.00002 0.00000 0.00219 0.00219 1.97828 A72 1.86134 0.00000 0.00000 0.00053 0.00053 1.86187 A73 1.91517 0.00000 0.00000 -0.00074 -0.00073 1.91444 A74 1.91273 0.00000 0.00000 0.00085 0.00084 1.91357 A75 1.97175 0.00002 0.00000 0.00312 0.00311 1.97486 A76 2.97159 0.00000 0.00000 0.00654 0.00653 2.97812 A77 1.90810 0.00000 0.00000 0.00203 0.00203 1.91014 A78 1.90704 0.00000 0.00000 -0.00001 -0.00001 1.90703 A79 1.97637 0.00001 0.00000 -0.00201 -0.00202 1.97436 A80 1.85255 0.00000 0.00000 0.00100 0.00099 1.85355 A81 1.90725 0.00000 0.00000 0.00013 0.00014 1.90738 A82 1.90844 0.00000 0.00000 -0.00095 -0.00095 1.90749 A83 1.94490 0.00000 0.00000 -0.00006 -0.00007 1.94484 A84 1.93900 0.00000 0.00000 -0.00010 -0.00010 1.93890 A85 1.93959 0.00000 0.00000 -0.00154 -0.00154 1.93804 A86 1.87971 0.00000 0.00000 0.00038 0.00038 1.88009 A87 1.87986 0.00000 0.00000 0.00064 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1.12493 D53 -3.03237 0.00000 0.00000 -0.00534 -0.00534 -3.03770 D54 -0.97823 0.00000 0.00000 -0.00584 -0.00584 -0.98407 D55 -3.11984 0.00000 0.00000 -0.00398 -0.00398 -3.12382 D56 -0.99854 0.00000 0.00000 -0.00474 -0.00474 -1.00328 D57 1.05560 0.00000 0.00000 -0.00524 -0.00524 1.05036 D58 0.83428 0.00000 0.00000 0.00146 0.00146 0.83574 D59 -1.29560 0.00000 0.00000 0.00270 0.00270 -1.29290 D60 2.98315 0.00000 0.00000 0.00281 0.00281 2.98596 D61 -1.24619 0.00000 0.00000 0.00278 0.00278 -1.24341 D62 2.90712 0.00000 0.00000 0.00402 0.00402 2.91114 D63 0.90268 0.00000 0.00000 0.00414 0.00414 0.90681 D64 2.89124 0.00001 0.00000 0.00336 0.00336 2.89460 D65 0.76137 0.00001 0.00000 0.00459 0.00459 0.76596 D66 -1.24308 0.00001 0.00000 0.00471 0.00471 -1.23836 D67 2.94709 0.00000 0.00000 0.01305 0.01305 2.96014 D68 -1.26097 0.00000 0.00000 0.01367 0.01367 -1.24730 D69 0.88931 0.00000 0.00000 0.01277 0.01278 0.90209 D70 -1.25458 0.00000 0.00000 0.01349 0.01349 -1.24109 D71 0.82055 0.00000 0.00000 0.01411 0.01411 0.83466 D72 2.97083 0.00000 0.00000 0.01322 0.01321 2.98404 D73 0.90272 0.00000 0.00000 0.01294 0.01294 0.91566 D74 2.97785 0.00000 0.00000 0.01356 0.01356 2.99141 D75 -1.15506 0.00000 0.00000 0.01267 0.01267 -1.14239 D76 3.00222 0.00000 0.00000 0.01269 0.01269 3.01491 D77 -1.20909 0.00000 0.00000 0.01290 0.01290 -1.19618 D78 0.91479 0.00001 0.00000 0.01419 0.01419 0.92898 D79 0.94041 0.00000 0.00000 0.01110 0.01110 0.95151 D80 3.01229 0.00000 0.00000 0.01131 0.01131 3.02360 D81 -1.14702 0.00000 0.00000 0.01259 0.01260 -1.13442 D82 -1.23272 0.00000 0.00000 0.01060 0.01060 -1.22213 D83 0.83916 0.00000 0.00000 0.01080 0.01080 0.84996 D84 2.96303 0.00000 0.00000 0.01209 0.01209 2.97512 D85 -1.11874 0.00000 0.00000 -0.01826 -0.01826 -1.13700 D86 -3.13860 0.00000 0.00000 -0.01728 -0.01729 3.12730 D87 1.01222 0.00000 0.00000 -0.02106 -0.02107 0.99115 D88 -3.12773 0.00000 0.00000 -0.01939 -0.01939 3.13607 D89 1.13560 0.00000 0.00000 -0.01842 -0.01841 1.11718 D90 -0.99677 0.00000 0.00000 -0.02220 -0.02220 -1.01897 D91 0.98766 0.00000 0.00000 -0.02211 -0.02210 0.96556 D92 -1.03220 0.00000 0.00000 -0.02113 -0.02112 -1.05332 D93 3.11862 0.00000 0.00000 -0.02491 -0.02491 3.09371 D94 -2.70893 0.00000 0.00000 0.00001 0.00000 -2.70893 D95 -0.67013 0.00000 0.00000 -0.00057 -0.00057 -0.67070 D96 1.47431 0.00000 0.00000 0.00382 0.00382 1.47813 D97 -0.05483 0.00001 0.00000 -0.00550 -0.00550 -0.06033 D98 3.08422 0.00000 0.00000 -0.00497 -0.00497 3.07925 D99 -2.95797 0.00001 0.00000 -0.12327 -0.12327 -3.08125 D100 1.00618 0.00000 0.00000 -0.02684 -0.02684 0.97935 D101 -1.01432 0.00000 0.00000 -0.02916 -0.02916 -1.04348 D102 3.13715 0.00000 0.00000 -0.02656 -0.02656 3.11059 D103 3.12545 0.00000 0.00000 -0.03183 -0.03183 3.09362 D104 1.10495 0.00000 0.00000 -0.03416 -0.03416 1.07079 D105 -1.02677 0.00000 0.00000 -0.03156 -0.03156 -1.05833 D106 -1.11939 0.00000 0.00000 -0.03113 -0.03113 -1.15052 D107 -3.13990 0.00000 0.00000 -0.03345 -0.03345 3.10984 D108 1.01157 0.00000 0.00000 -0.03085 -0.03085 0.98072 D109 -1.79730 0.00002 0.00000 0.18488 0.18488 -1.61242 D110 -3.14090 0.00000 0.00000 -0.00954 -0.00954 3.13275 D111 -1.04473 0.00000 0.00000 -0.00916 -0.00916 -1.05389 D112 1.04553 0.00000 0.00000 -0.00926 -0.00926 1.03627 D113 -1.00945 0.00000 0.00000 -0.00820 -0.00820 -1.01766 D114 1.08672 0.00000 0.00000 -0.00783 -0.00783 1.07889 D115 -3.10621 0.00000 0.00000 -0.00793 -0.00792 -3.11413 D116 1.01135 0.00000 0.00000 -0.00747 -0.00747 1.00389 D117 3.10752 0.00000 0.00000 -0.00709 -0.00709 3.10043 D118 -1.08540 0.00000 0.00000 -0.00719 -0.00719 -1.09259 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.161715 0.001800 NO RMS Displacement 0.051556 0.001200 NO Predicted change in Energy=-2.349343D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.002647 -1.678858 0.048941 2 6 0 -1.201611 -1.546305 1.356959 3 6 0 0.163177 -0.900408 1.035501 4 1 0 -0.003472 0.167852 0.867200 5 1 0 0.775437 -0.994945 1.936571 6 6 0 0.876045 -1.509033 -0.170960 7 1 0 1.153727 -2.550094 0.017361 8 6 0 -1.055669 -2.964077 1.951101 9 1 0 -0.648455 -2.849586 2.957764 10 1 0 -0.377124 -3.601241 1.388071 11 1 0 -2.025445 -3.458760 2.030604 12 6 0 -2.003416 -0.660731 2.310799 13 1 0 -1.404940 -0.539321 3.216617 14 1 0 -2.952277 -1.119748 2.589209 15 1 0 -2.174806 0.322618 1.871981 16 6 0 -1.370482 -2.094223 -1.290801 17 6 0 -0.001464 -1.393481 -1.416367 18 1 0 -0.174050 -0.335669 -1.638999 19 1 0 0.495431 -1.824611 -2.289395 20 6 0 -1.246975 -3.632046 -1.301861 21 1 0 -0.975944 -3.927850 -2.317472 22 1 0 -0.479624 -4.007619 -0.629199 23 1 0 -2.200415 -4.101855 -1.053811 24 6 0 -2.312331 -1.647985 -2.410648 25 1 0 -1.801693 -1.826402 -3.359015 26 1 0 -3.241715 -2.218186 -2.409620 27 1 0 -2.554433 -0.588942 -2.329539 28 8 0 -3.179604 -1.436784 0.069887 29 1 0 -5.299568 -0.191254 0.774362 30 6 0 -5.030796 0.799462 0.372927 31 1 0 -4.798008 1.434873 1.245779 32 8 0 -2.734392 2.725921 -0.829230 33 6 0 -1.702480 3.076064 -0.072751 34 8 0 -1.364006 2.343571 0.918677 35 8 0 -1.074137 4.148676 -0.369823 36 11 0 0.367992 3.813167 1.444873 37 6 0 -6.260344 1.371797 -0.350184 38 1 0 -6.476762 0.735154 -1.217193 39 1 0 -6.012819 2.365632 -0.743319 40 8 0 -3.918229 0.659096 -0.464942 41 1 0 -3.265940 1.681185 -0.569408 42 1 0 1.811972 -0.971359 -0.343328 43 6 0 -7.501508 1.465999 0.543889 44 1 0 -7.266089 2.062634 1.433688 45 1 0 -7.762620 0.464595 0.907219 46 6 0 -8.712269 2.077363 -0.169676 47 1 0 -9.583780 2.123216 0.489896 48 1 0 -8.496950 3.095688 -0.508572 49 1 0 -8.989819 1.487009 -1.048668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.539526 0.000000 3 C 2.504012 1.543750 0.000000 4 H 2.841933 2.147960 1.094201 0.000000 5 H 3.427627 2.132760 1.093492 1.761349 0.000000 6 C 2.892069 2.579260 1.527794 2.159461 2.171658 7 H 3.274560 2.889590 2.176985 3.073852 2.498991 8 C 2.483298 1.544145 2.565665 3.477203 2.688985 9 H 3.415508 2.137078 2.855370 3.727116 2.551469 10 H 2.851517 2.214387 2.776820 3.823216 2.902073 11 H 2.663749 2.188604 3.510764 4.312099 3.731510 12 C 2.480441 1.528707 2.525462 2.601981 2.823786 13 H 3.419060 2.124544 2.710469 2.825591 2.569077 14 H 2.769000 2.182939 3.488290 3.649476 3.786471 15 H 2.712752 2.169154 2.767969 2.397546 3.231729 16 C 1.538528 2.709126 3.031334 3.412135 4.028562 17 C 2.496657 3.025730 2.506369 2.766305 3.464765 18 H 2.827908 3.390764 2.754198 2.561965 3.757775 19 H 3.424828 4.031538 3.466912 3.766020 4.315732 20 C 2.492118 3.379600 3.861818 4.548665 4.640247 21 H 3.422279 4.384532 4.658909 5.278505 5.455836 22 H 2.864018 3.244096 3.583181 4.460997 4.151453 23 H 2.669473 3.652432 4.494559 5.171773 5.239367 24 C 2.479201 3.929237 4.308475 4.401407 5.372065 25 H 3.417062 4.762243 4.902036 5.007149 5.947785 26 H 2.805474 4.335962 5.019830 5.188154 6.043443 27 H 2.673864 4.041898 4.336579 4.159241 5.427022 28 O 1.201777 2.362415 3.520553 3.646694 4.395688 29 H 3.689024 4.355323 5.514769 5.309068 6.237173 30 C 3.926414 4.597130 5.505082 5.090896 6.275127 31 H 4.352216 4.672671 5.487359 4.973553 6.119190 32 O 4.550682 5.037931 5.002339 4.108469 5.814929 33 C 4.765941 4.864282 4.530037 3.496832 5.172095 34 O 4.164641 3.917856 3.587385 2.566603 4.093777 35 O 5.915881 5.952381 5.385084 4.303895 5.932724 36 Na 6.142548 5.585277 4.735750 3.709450 4.850332 37 C 5.252978 6.084442 6.953032 6.486906 7.767427 38 H 5.239108 6.297502 7.199894 6.824222 8.095298 39 H 5.750396 6.546918 7.209309 6.598201 8.034656 40 O 3.065871 3.945014 4.619660 4.164282 5.525723 41 H 3.642548 4.288244 4.582488 3.872689 5.456586 42 H 3.899455 3.507595 2.150519 2.461508 2.504576 43 C 6.353942 7.030204 8.036726 7.616446 8.746635 44 H 6.604553 7.057494 8.008256 7.527065 8.617878 45 H 6.205508 6.876978 8.043503 7.764923 8.722857 46 C 7.692595 8.477710 9.438915 8.975772 10.192738 47 H 8.492573 9.191189 10.219744 9.785096 10.914631 48 H 8.079795 8.845919 9.661819 9.088682 10.425410 49 H 7.749067 8.697369 9.686117 9.282519 10.508662 6 7 8 9 10 6 C 0.000000 7 H 1.093791 0.000000 8 C 3.217424 2.965158 0.000000 9 H 3.729625 3.461723 1.091926 0.000000 10 H 2.894538 2.308086 1.087844 1.761403 0.000000 11 H 4.131219 3.871170 1.091557 1.768282 1.774855 12 C 3.894874 4.335563 2.516547 2.654349 3.484660 13 H 4.197489 4.563466 2.757347 2.444709 3.711515 14 H 4.735623 5.051689 2.721370 2.904440 3.772526 15 H 4.103200 4.771920 3.472909 3.683959 4.343098 16 C 2.577474 2.879364 3.371303 4.375181 3.230205 17 C 1.527878 2.174349 3.862378 4.655305 3.588900 18 H 2.152817 3.067604 4.535923 5.260710 4.457393 19 H 2.175367 2.506153 4.656834 5.467333 4.176305 20 C 3.208323 2.945223 3.326340 4.372056 2.827247 21 H 3.726668 3.447485 4.376748 5.394258 3.767799 22 H 2.879368 2.282599 2.842315 3.773042 2.060347 23 H 4.119073 3.847810 3.410935 4.479899 3.088332 24 C 3.898878 4.326960 4.726114 5.747363 4.689404 25 H 4.175487 4.545124 5.481622 6.502196 5.264435 26 H 4.740300 5.031929 4.934677 5.994370 4.953906 27 H 4.156225 4.806714 5.119711 6.057957 5.256924 28 O 4.063436 4.474368 3.222218 4.091767 3.778409 29 H 6.385012 6.912467 5.204223 5.785053 6.019561 30 C 6.365197 7.042321 5.697060 6.261139 6.484857 31 H 6.547412 7.267194 5.818362 6.205342 6.702753 32 O 5.603874 6.608367 6.551674 7.055405 7.106766 33 C 5.261326 6.310284 6.402941 6.738570 6.962541 34 O 4.587776 5.576674 5.415911 5.624835 6.044423 35 O 5.987690 7.070135 7.481864 7.760781 7.977295 36 Na 5.585235 6.568581 6.943639 6.907553 7.451971 37 C 7.698009 8.395520 7.154324 7.762467 7.897146 38 H 7.758527 8.398889 7.287704 8.015597 7.924475 39 H 7.924460 8.723667 7.761380 8.347030 8.479826 40 O 5.269941 6.021317 5.211420 5.892130 5.841538 41 H 5.243309 6.146663 5.728588 6.310314 6.330956 42 H 1.093053 1.748081 4.178361 4.525334 3.834862 43 C 8.918813 9.556114 7.946990 8.450764 8.783303 44 H 9.034714 9.704460 8.006551 8.381277 8.918487 45 H 8.926601 9.454176 7.604516 8.111713 8.444394 46 C 10.237089 10.898909 9.409428 9.953934 10.205281 47 H 11.092245 11.719948 10.037148 10.519467 10.878357 48 H 10.448468 11.193169 9.906735 10.438422 10.694751 49 H 10.348039 10.969327 9.579223 10.219389 10.295946 11 12 13 14 15 11 H 0.000000 12 C 2.812110 0.000000 13 H 3.211663 1.092438 0.000000 14 H 2.577215 1.090204 1.767707 0.000000 15 H 3.787650 1.090373 1.773042 1.788658 0.000000 16 C 3.650024 3.927726 4.768200 4.301878 4.060942 17 C 4.499276 4.293775 4.915677 4.982656 4.299028 18 H 5.162107 4.364992 5.013340 5.119675 4.094307 19 H 5.261906 5.362895 5.964860 6.015339 5.390530 20 C 3.426567 4.738379 5.477823 4.935597 5.154951 21 H 4.497472 5.757661 6.503254 5.988893 6.087304 22 H 3.124958 4.708205 5.260761 4.981161 5.280199 23 H 3.155598 4.816715 5.617917 4.767583 5.304421 24 C 4.804782 4.833442 5.806773 5.068248 4.716260 25 H 5.635836 5.791915 6.712148 6.099555 5.667524 26 H 4.768010 5.122637 6.151981 5.126269 5.091767 27 H 5.246573 4.673491 5.664243 4.963277 4.315998 28 O 3.043826 2.647142 3.722470 2.549347 2.711579 29 H 4.793185 3.666833 4.610194 3.108946 3.351563 30 C 5.469231 3.879761 4.798515 3.593816 3.260556 31 H 5.678970 3.651790 4.392557 3.426020 2.917264 32 O 6.850659 4.675845 5.366389 5.149987 3.658626 33 C 6.872579 4.442468 4.896885 5.123755 3.403901 34 O 5.944824 3.372341 3.686905 4.160271 2.377064 35 O 8.033687 5.583879 5.911794 6.327683 4.569013 36 Na 7.678057 5.137040 5.022601 6.055357 4.339605 37 C 6.851044 5.416035 6.320553 5.078497 4.767643 38 H 6.924689 5.865666 6.856116 5.509205 5.312251 39 H 7.584018 5.878930 6.734418 5.711438 5.073859 40 O 5.173695 3.621214 4.615918 3.664039 2.934954 41 H 5.892192 3.920986 4.767385 4.233258 2.999443 42 H 5.152523 4.658119 4.817509 5.596415 4.740925 43 C 7.513377 6.154183 6.952188 5.618267 5.607576 44 H 7.635866 5.990139 6.655980 5.483772 5.398233 45 H 7.040588 6.033641 6.838221 5.336537 5.672265 46 C 8.955641 7.658892 8.468239 7.142161 7.070072 47 H 9.521590 8.278162 9.023167 7.674683 7.748885 48 H 9.554506 8.014083 8.796984 7.622962 7.302497 49 H 9.079926 8.044168 8.934711 7.515400 7.505359 16 17 18 19 20 16 C 0.000000 17 C 1.543054 0.000000 18 H 2.155273 1.094676 0.000000 19 H 2.133427 1.093140 1.757318 0.000000 20 C 1.542815 2.564290 3.482949 2.697781 0.000000 21 H 2.138201 2.860879 3.742609 2.566973 1.091981 22 H 2.211884 2.771641 3.820509 2.910757 1.087362 23 H 2.185301 3.507438 4.316567 3.738996 1.091466 24 C 1.529793 2.528532 2.624854 2.815924 2.510158 25 H 2.129596 2.683678 2.798207 2.533943 2.792838 26 H 2.183720 3.487967 3.680800 3.759735 2.684235 27 H 2.178666 2.828218 2.491428 3.290920 3.467860 28 O 2.357249 3.508760 3.628512 4.384347 3.230468 29 H 4.829484 5.857863 5.667107 6.755478 5.707300 30 C 4.953716 5.771027 5.378137 6.671799 6.063043 31 H 5.535042 6.171988 5.730423 7.151376 6.691336 32 O 5.030614 4.978262 4.072396 5.768117 6.546719 33 C 5.322193 4.967453 4.053290 5.810417 6.834980 34 O 4.957403 4.612429 3.890505 5.578796 6.375930 35 O 6.317421 5.741201 4.746611 6.467492 7.838253 36 Na 6.738209 5.952510 5.197780 6.763545 8.098387 37 C 6.067026 6.925105 6.451314 7.721273 7.146888 38 H 5.838226 6.819108 6.406930 7.504231 6.813977 39 H 6.460753 7.121819 6.495421 7.893402 7.680975 40 O 3.841071 4.523200 4.048067 5.383106 5.123470 41 H 4.285659 4.563739 3.843372 5.421888 5.730893 42 H 3.505217 2.148988 2.455025 2.499700 4.165958 43 C 7.323302 8.262560 7.855103 9.099816 8.277442 44 H 7.711063 8.534772 8.092607 9.445275 8.725959 45 H 7.227605 8.311862 8.044255 9.146268 8.007256 46 C 8.518268 9.459340 8.993488 10.222541 9.466246 47 H 9.402975 10.383727 9.955970 11.175880 10.287651 48 H 8.850628 9.651426 9.073188 10.404018 9.922392 49 H 8.422479 9.445790 9.021554 10.123053 9.285498 21 22 23 24 25 21 H 0.000000 22 H 1.761522 0.000000 23 H 1.768176 1.774908 0.000000 24 C 2.644314 3.478542 2.806245 0.000000 25 H 2.486515 3.735969 3.263530 1.091780 0.000000 26 H 2.839922 3.741806 2.543763 1.090360 1.768758 27 H 3.693248 4.345496 3.754113 1.089386 1.777004 28 O 4.094021 3.793126 3.053541 2.636252 3.715886 29 H 6.497332 6.306068 5.314110 4.603254 5.656293 30 C 6.784361 6.695182 5.836912 4.596557 5.590140 31 H 7.487571 7.196159 6.533831 5.389996 6.388892 32 O 7.041283 7.103841 6.852305 4.670125 5.290877 33 C 7.390632 7.209964 7.261745 5.306065 5.902843 34 O 7.067812 6.596641 6.792186 5.283582 5.989899 35 O 8.308625 8.182046 8.355094 6.268921 6.720578 36 Na 8.711186 8.135412 8.688366 7.202316 7.719431 37 C 7.738305 7.901436 6.851202 5.380650 6.257884 38 H 7.294739 7.668461 6.458366 4.944307 5.745019 39 H 8.213159 8.440829 7.513934 5.708127 6.492195 40 O 5.755779 5.799071 5.095518 3.418670 4.362693 41 H 6.305639 6.334795 5.900300 3.922105 4.714774 42 H 4.517805 3.814711 5.138487 4.662780 4.783727 43 C 8.936665 8.980172 7.852084 6.734519 7.652481 44 H 9.461661 9.335930 8.357609 7.286106 8.243436 45 H 8.703515 8.683508 7.458970 6.721376 7.679979 46 C 10.026282 10.247664 9.020458 7.736884 8.553790 47 H 10.889975 11.032913 9.780011 8.689596 9.538054 48 H 10.448337 10.712098 9.578531 8.023082 8.785128 49 H 9.754627 10.138556 8.793829 7.501468 8.245335 26 27 28 29 30 26 H 0.000000 27 H 1.770086 0.000000 28 O 2.600462 2.620481 0.000000 29 H 4.298949 4.162707 2.557710 0.000000 30 C 4.477676 3.919613 2.918826 1.102228 0.000000 31 H 5.397113 4.681063 3.499766 1.765809 1.104449 32 O 5.215285 3.643025 4.281908 4.202564 3.229535 33 C 5.988262 4.387618 4.750583 4.932749 4.056998 34 O 5.950880 4.535158 4.278776 4.683462 4.015902 35 O 7.028236 5.336365 5.985290 6.164286 5.236799 36 Na 8.016503 6.493483 6.483673 6.971816 6.275222 37 C 5.122634 4.636391 4.189934 2.151934 1.536959 38 H 4.539783 4.286632 4.152727 2.492049 2.150216 39 H 5.609542 4.817264 4.811110 3.057735 2.159458 40 O 3.538107 2.625694 2.285678 2.041339 1.399832 41 H 4.311851 2.959355 3.184004 3.073660 2.186355 42 H 5.600348 4.812148 5.030229 7.240981 7.104387 43 C 6.359424 6.078892 5.227780 2.765528 2.564745 44 H 7.020828 6.587294 5.550247 3.062993 2.778012 45 H 6.215893 6.221878 5.031939 2.552335 2.803652 46 C 7.307260 7.049336 6.558735 4.205277 3.934551 47 H 8.214424 8.044672 7.339175 4.877721 4.742960 48 H 7.711598 7.225368 7.010855 4.761634 4.250167 49 H 6.972902 6.882180 6.599874 4.444992 4.262337 31 32 33 34 35 31 H 0.000000 32 O 3.198590 0.000000 33 C 3.743571 1.326539 0.000000 34 O 3.567226 2.253737 1.278297 0.000000 35 O 4.882839 2.234219 1.278109 2.236664 0.000000 36 Na 5.690649 3.997304 2.670835 2.331612 2.342099 37 C 2.165526 3.807292 4.873974 5.150581 5.882872 38 H 3.061707 4.256641 5.439060 5.769681 6.446590 39 H 2.509699 3.299283 4.419660 4.937022 5.263965 40 O 2.074223 2.409552 3.302286 3.357963 4.502785 41 H 2.388054 1.200635 2.153315 2.504098 3.306410 42 H 7.211591 5.880086 5.367143 4.761119 5.877507 43 C 2.793301 5.118423 6.049899 6.211242 7.024438 44 H 2.553590 5.108525 5.852363 5.931168 6.778237 45 H 3.137672 5.780305 6.671238 6.668804 7.742034 46 C 4.211620 6.049021 7.081239 7.433193 7.916531 47 H 4.893750 7.001247 7.958605 8.233900 8.789519 48 H 4.417944 5.783306 6.808462 7.313113 7.498413 49 H 4.778963 6.380707 7.522156 7.921943 8.378743 36 37 38 39 40 36 Na 0.000000 37 C 7.288166 0.000000 38 H 7.963128 1.097203 0.000000 39 H 6.899152 1.097056 1.760186 0.000000 40 O 5.653959 2.450839 2.667912 2.716075 0.000000 41 H 4.669919 3.018316 3.409395 2.836204 1.216988 42 H 5.307959 8.405517 8.507581 8.516035 5.958891 43 C 8.261356 1.532557 2.164636 2.163894 3.809031 44 H 7.832222 2.161245 3.067965 2.530189 4.096691 45 H 8.809589 2.158915 2.497951 3.065945 4.086563 46 C 9.384612 2.557801 2.810037 2.774743 5.008141 47 H 10.139314 3.509358 3.807155 3.785677 5.929066 48 H 9.105928 2.828303 3.186758 2.599807 5.186865 49 H 9.959789 2.819785 2.628525 3.118934 5.171769 41 42 43 44 45 41 H 0.000000 42 H 5.733437 0.000000 43 C 4.384720 9.667926 0.000000 44 H 4.489888 9.735199 1.096876 0.000000 45 H 4.886783 9.762103 1.096813 1.754263 0.000000 46 C 5.475330 10.958308 1.532607 2.159266 2.159295 47 H 6.421263 11.837814 2.184195 2.503219 2.498361 48 H 5.419224 11.083414 2.180474 2.520832 3.076744 49 H 5.747189 11.100440 2.179851 3.076472 2.525241 46 47 48 49 46 C 0.000000 47 H 1.093924 0.000000 48 H 1.094623 1.767439 0.000000 49 H 1.094613 1.767690 1.767052 0.000000 Symmetry turned off by external request. Stoichiometry C14H28NNaO5 Framework group C1[X(C14H28NNaO5)] Deg. of freedom 141 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2687502 0.1912106 0.1372231 Standard basis: 6-311+G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 638 basis functions, 994 primitive gaussians, 659 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1939.6646712597 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 49. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 638 RedAO= T NBF= 638 NBsUse= 638 1.00D-06 NBFU= 638 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 7.60D-03 ExpMax= 3.62D+04 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not 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. Error on total polarization charges = 0.02162 SCF Done: E(RB3LYP) = -1143.85840084 A.U. after 13 cycles Convg = 0.6784D-08 -V/T = 2.0042 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000006918 -0.000070817 0.000039612 2 6 0.000084910 -0.000037950 0.000037932 3 6 -0.000022311 0.000011224 -0.000033138 4 1 -0.000066101 0.000022286 -0.000075317 5 1 -0.000013016 0.000046838 0.000017832 6 6 -0.000066741 -0.000022328 0.000029270 7 1 0.000024019 0.000009218 -0.000029009 8 6 0.000000680 -0.000008019 -0.000035866 9 1 -0.000040525 -0.000006512 0.000018496 10 1 -0.000012347 0.000015261 0.000052138 11 1 -0.000008075 -0.000008853 -0.000022056 12 6 0.000013657 -0.000017362 0.000041259 13 1 0.000000387 0.000000226 0.000005892 14 1 -0.000029233 0.000006182 0.000003896 15 1 -0.000107833 -0.000104607 -0.000009124 16 6 0.000005910 -0.000008002 -0.000043868 17 6 0.000055715 0.000025361 0.000087560 18 1 0.000018304 -0.000016052 -0.000043147 19 1 0.000009274 -0.000034021 0.000027423 20 6 0.000022318 0.000019136 -0.000012880 21 1 -0.000032298 -0.000007421 -0.000010834 22 1 0.000031673 -0.000018474 -0.000026709 23 1 0.000014251 -0.000018895 0.000024455 24 6 -0.000007748 0.000039438 -0.000040784 25 1 0.000010138 -0.000008365 0.000005035 26 1 -0.000002210 0.000008452 0.000011641 27 1 -0.000082840 0.000087186 0.000135031 28 8 0.000080920 0.000020938 -0.000078157 29 1 0.000052661 -0.000006700 0.000125773 30 6 0.000004623 -0.000119648 0.000030311 31 1 0.000014365 0.000079988 -0.000070233 32 8 0.000513211 -0.000306057 -0.000331956 33 6 0.000107419 -0.000085242 -0.000082328 34 8 0.000042502 0.000110149 -0.000059464 35 8 -0.000056511 0.000044214 0.000015959 36 11 0.000006249 -0.000016049 -0.000002837 37 6 0.000124262 -0.000151543 -0.000052812 38 1 -0.000202601 0.000187715 -0.000101764 39 1 0.000085049 -0.000013726 0.000074036 40 8 0.000498476 -0.000431275 -0.000807246 41 1 -0.000992961 0.000693705 0.001084636 42 1 0.000000305 0.000007531 0.000029648 43 6 -0.000301709 0.000198418 -0.000295058 44 1 0.000073684 0.000073601 0.000033781 45 1 0.000107017 -0.000058315 0.000167024 46 6 0.000221527 -0.000186382 0.000337466 47 1 -0.000042070 0.000012354 -0.000005761 48 1 0.000003824 0.000033642 -0.000054739 49 1 -0.000133281 0.000009554 -0.000111019 ------------------------------------------------------------------- Cartesian Forces: Max 0.001084636 RMS 0.000185966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001146707 RMS 0.000156568 Search for a saddle point. Step number 6 out of a maximum of 275 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 Eigenvalues --- -0.02155 0.00080 0.00128 0.00177 0.00181 Eigenvalues --- 0.00217 0.00232 0.00258 0.00278 0.00306 Eigenvalues --- 0.00342 0.00368 0.00419 0.00434 0.00535 Eigenvalues --- 0.00561 0.00624 0.00812 0.01065 0.01504 Eigenvalues --- 0.01532 0.01558 0.01829 0.02200 0.02312 Eigenvalues --- 0.03177 0.03547 0.03638 0.03794 0.03891 Eigenvalues --- 0.03929 0.03970 0.03985 0.03995 0.04121 Eigenvalues --- 0.04246 0.04272 0.04419 0.04444 0.04488 Eigenvalues --- 0.04552 0.04650 0.04672 0.04683 0.04694 Eigenvalues --- 0.04736 0.04766 0.04931 0.05547 0.05656 Eigenvalues --- 0.05826 0.06310 0.06423 0.06443 0.06655 Eigenvalues --- 0.07061 0.07151 0.07393 0.07837 0.08220 Eigenvalues --- 0.08610 0.08691 0.09499 0.09832 0.10444 Eigenvalues --- 0.10570 0.11500 0.11799 0.12003 0.12484 Eigenvalues --- 0.12533 0.12640 0.13321 0.13753 0.13920 Eigenvalues --- 0.14002 0.14302 0.14630 0.14849 0.15090 Eigenvalues --- 0.15198 0.15366 0.15658 0.16022 0.16485 Eigenvalues --- 0.16764 0.16964 0.17068 0.17483 0.18447 Eigenvalues --- 0.20806 0.21294 0.22690 0.22921 0.23473 Eigenvalues --- 0.25194 0.26059 0.26141 0.26266 0.26407 Eigenvalues --- 0.26674 0.26953 0.27800 0.28540 0.29615 Eigenvalues --- 0.30124 0.30177 0.30284 0.31235 0.31820 Eigenvalues --- 0.32609 0.32820 0.32907 0.33066 0.33449 Eigenvalues --- 0.33571 0.33621 0.33648 0.33691 0.33784 Eigenvalues --- 0.33870 0.33925 0.33973 0.34125 0.34192 Eigenvalues --- 0.34362 0.34727 0.34874 0.35523 0.36554 Eigenvalues --- 0.37357 0.37517 0.37828 0.37887 0.38233 Eigenvalues --- 0.38416 0.39289 0.40724 0.46790 0.63614 Eigenvalues --- 0.763531000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R51 R42 R36 R35 R41 1 0.68786 -0.65359 -0.19699 -0.11221 0.07536 A64 A75 A67 R21 A66 1 -0.07445 0.07126 0.05983 -0.05980 -0.04920 RFO step: Lambda0=8.508723078D-07 Lambda=-1.34646036D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04700391 RMS(Int)= 0.00064394 Iteration 2 RMS(Cart)= 0.00131526 RMS(Int)= 0.00000606 Iteration 3 RMS(Cart)= 0.00000501 RMS(Int)= 0.00000524 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000524 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90928 -0.00033 0.00000 -0.00069 -0.00070 2.90859 R2 2.90740 -0.00043 0.00000 -0.00089 -0.00089 2.90651 R3 2.27103 -0.00022 0.00000 0.00001 0.00001 2.27104 R4 2.91726 -0.00001 0.00000 -0.00004 -0.00004 2.91723 R5 2.91801 0.00000 0.00000 -0.00023 -0.00023 2.91778 R6 2.88884 0.00002 0.00000 0.00003 0.00002 2.88886 R7 2.06774 -0.00018 0.00000 0.00005 0.00005 2.06779 R8 2.06640 0.00000 0.00000 0.00012 0.00012 2.06652 R9 2.88711 0.00003 0.00000 0.00016 0.00017 2.88728 R10 4.85018 -0.00025 0.00000 -0.09770 -0.09770 4.75248 R11 2.06697 -0.00001 0.00000 -0.00004 -0.00004 2.06692 R12 2.88727 0.00007 0.00000 0.00037 0.00037 2.88764 R13 2.06557 0.00000 0.00000 0.00003 0.00003 2.06560 R14 2.06344 0.00000 0.00000 0.00002 0.00002 2.06346 R15 2.05573 -0.00004 0.00000 -0.00019 -0.00019 2.05553 R16 2.06274 0.00001 0.00000 0.00003 0.00003 2.06278 R17 2.06441 0.00001 0.00000 -0.00014 -0.00014 2.06427 R18 2.06019 0.00002 0.00000 0.00006 0.00006 2.06025 R19 2.06051 0.00028 0.00000 -0.00049 -0.00049 2.06001 R20 4.49200 0.00029 0.00000 0.06414 0.06414 4.55614 R21 5.54626 0.00019 0.00000 -0.00608 -0.00607 5.54018 R22 2.91595 0.00003 0.00000 0.00114 0.00114 2.91709 R23 2.91550 0.00003 0.00000 0.00012 0.00012 2.91562 R24 2.89089 -0.00001 0.00000 0.00034 0.00034 2.89123 R25 2.06864 -0.00001 0.00000 -0.00020 -0.00020 2.06844 R26 2.06574 0.00000 0.00000 0.00005 0.00005 2.06579 R27 2.06355 0.00000 0.00000 -0.00001 -0.00001 2.06354 R28 2.05482 0.00001 0.00000 0.00018 0.00018 2.05500 R29 2.06257 0.00000 0.00000 -0.00003 -0.00003 2.06254 R30 2.06316 0.00000 0.00000 -0.00002 -0.00002 2.06315 R31 2.06048 0.00000 0.00000 0.00019 0.00019 2.06067 R32 2.05864 0.00028 0.00000 0.00021 0.00021 2.05885 R33 4.96184 0.00026 0.00000 -0.03154 -0.03154 4.93030 R34 4.83337 0.00002 0.00000 0.02389 0.02388 4.85725 R35 5.51578 -0.00024 0.00000 0.01099 0.01100 5.52679 R36 4.31931 0.00004 0.00000 0.00819 0.00819 4.32749 R37 2.08291 0.00004 0.00000 -0.00012 -0.00012 2.08279 R38 2.08711 -0.00001 0.00000 -0.00009 -0.00009 2.08702 R39 2.90443 0.00010 0.00000 0.00048 0.00048 2.90491 R40 2.64530 0.00019 0.00000 0.00056 0.00056 2.64586 R41 2.50679 -0.00011 0.00000 0.00036 0.00036 2.50715 R42 2.26887 -0.00001 0.00000 -0.00608 -0.00608 2.26279 R43 2.41563 -0.00005 0.00000 -0.00043 -0.00043 2.41520 R44 2.41528 0.00001 0.00000 -0.00007 -0.00006 2.41521 R45 5.04715 -0.00004 0.00000 -0.00165 -0.00169 5.04546 R46 4.40611 0.00002 0.00000 -0.00065 -0.00062 4.40548 R47 4.42592 0.00002 0.00000 -0.00132 -0.00131 4.42462 R48 2.07341 0.00001 0.00000 0.00010 0.00010 2.07351 R49 2.07313 -0.00002 0.00000 0.00000 0.00000 2.07314 R50 2.89611 0.00011 0.00000 0.00048 0.00048 2.89659 R51 2.29977 -0.00005 0.00000 0.00758 0.00758 2.30736 R52 2.07280 0.00008 0.00000 0.00021 0.00021 2.07301 R53 2.07268 0.00008 0.00000 0.00040 0.00040 2.07307 R54 2.89621 -0.00017 0.00000 -0.00121 -0.00121 2.89500 R55 2.06722 0.00003 0.00000 0.00011 0.00011 2.06733 R56 2.06854 0.00005 0.00000 0.00025 0.00025 2.06879 R57 2.06852 0.00012 0.00000 0.00036 0.00036 2.06888 A1 2.15232 0.00019 0.00000 -0.00050 -0.00051 2.15181 A2 2.06851 0.00004 0.00000 0.00074 0.00073 2.06924 A3 2.06231 -0.00023 0.00000 -0.00029 -0.00029 2.06202 A4 1.89558 -0.00002 0.00000 -0.00217 -0.00218 1.89340 A5 1.87238 0.00010 0.00000 0.00144 0.00145 1.87383 A6 1.88294 -0.00020 0.00000 -0.00047 -0.00046 1.88247 A7 1.96137 -0.00006 0.00000 0.00132 0.00132 1.96269 A8 1.92970 0.00008 0.00000 0.00019 0.00019 1.92989 A9 1.91918 0.00010 0.00000 -0.00038 -0.00038 1.91880 A10 1.88164 0.00007 0.00000 -0.00044 -0.00044 1.88120 A11 1.86214 -0.00007 0.00000 -0.00004 -0.00003 1.86211 A12 1.99354 0.00006 0.00000 -0.00083 -0.00084 1.99270 A13 1.87174 0.00002 0.00000 0.00052 0.00052 1.87226 A14 1.91615 -0.00018 0.00000 0.00027 0.00027 1.91642 A15 1.93373 0.00010 0.00000 0.00056 0.00057 1.93430 A16 1.94084 0.00013 0.00000 0.00031 0.00031 1.94115 A17 1.92364 -0.00023 0.00000 0.00069 0.00068 1.92432 A18 1.90508 0.00001 0.00000 -0.00021 -0.00021 1.90487 A19 1.93706 0.00010 0.00000 -0.00063 -0.00063 1.93643 A20 1.85247 -0.00004 0.00000 -0.00007 -0.00007 1.85240 A21 1.90290 0.00004 0.00000 -0.00012 -0.00012 1.90278 A22 1.86889 0.00001 0.00000 -0.00003 -0.00003 1.86887 A23 1.97968 0.00004 0.00000 0.00019 0.00019 1.97988 A24 1.93923 -0.00002 0.00000 0.00019 0.00019 1.93943 A25 1.88173 -0.00001 0.00000 -0.00010 -0.00010 1.88162 A26 1.88777 -0.00001 0.00000 -0.00049 -0.00049 1.88728 A27 1.90331 -0.00001 0.00000 0.00018 0.00018 1.90349 A28 1.86963 0.00005 0.00000 0.00069 0.00069 1.87032 A29 1.95189 0.00003 0.00000 0.00025 0.00025 1.95214 A30 1.93240 -0.00019 0.00000 -0.00039 -0.00040 1.93200 A31 1.88794 -0.00001 0.00000 0.00028 0.00028 1.88822 A32 1.89608 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1.88741 A51 1.90413 -0.00002 0.00000 0.00024 0.00024 1.90437 A52 1.87574 0.00006 0.00000 0.00047 0.00047 1.87621 A53 1.95147 0.00000 0.00000 -0.00060 -0.00060 1.95086 A54 1.94539 -0.00023 0.00000 -0.00057 -0.00057 1.94482 A55 1.89022 0.00001 0.00000 -0.00005 -0.00005 1.89017 A56 1.90444 0.00017 0.00000 0.00118 0.00118 1.90562 A57 1.89535 0.00000 0.00000 -0.00036 -0.00036 1.89499 A58 1.85530 0.00005 0.00000 -0.00030 -0.00030 1.85500 A59 1.88703 -0.00001 0.00000 0.00171 0.00171 1.88873 A60 1.89829 -0.00014 0.00000 0.00175 0.00175 1.90004 A61 1.90308 -0.00027 0.00000 -0.00333 -0.00333 1.89975 A62 1.94250 -0.00031 0.00000 -0.00059 -0.00059 1.94192 A63 1.97311 0.00065 0.00000 0.00080 0.00079 1.97391 A64 2.03831 -0.00012 0.00000 0.00313 0.00314 2.04144 A65 2.09095 -0.00008 0.00000 0.00008 0.00012 2.09107 A66 2.06167 0.00003 0.00000 -0.00057 -0.00058 2.06109 A67 2.13056 0.00005 0.00000 0.00049 0.00046 2.13102 A68 0.99802 0.00000 0.00000 0.00028 0.00027 0.99829 A69 1.88967 0.00033 0.00000 0.00462 0.00462 1.89429 A70 1.90228 0.00008 0.00000 -0.00155 -0.00156 1.90072 A71 1.97828 -0.00050 0.00000 -0.00232 -0.00233 1.97595 A72 1.86187 -0.00010 0.00000 -0.00057 -0.00057 1.86130 A73 1.91444 0.00007 0.00000 0.00074 0.00074 1.91518 A74 1.91357 0.00014 0.00000 -0.00077 -0.00078 1.91280 A75 1.97486 -0.00115 0.00000 -0.00363 -0.00363 1.97123 A76 2.97812 0.00009 0.00000 -0.00609 -0.00609 2.97203 A77 1.91014 -0.00018 0.00000 -0.00204 -0.00204 1.90810 A78 1.90703 -0.00011 0.00000 -0.00006 -0.00006 1.90696 A79 1.97436 0.00036 0.00000 0.00217 0.00217 1.97653 A80 1.85355 0.00003 0.00000 -0.00114 -0.00114 1.85241 A81 1.90738 -0.00006 0.00000 -0.00010 -0.00009 1.90729 A82 1.90749 -0.00005 0.00000 0.00096 0.00095 1.90844 A83 1.94484 0.00001 0.00000 0.00008 0.00008 1.94492 A84 1.93890 -0.00001 0.00000 0.00013 0.00013 1.93903 A85 1.93804 0.00017 0.00000 0.00156 0.00156 1.93961 A86 1.88009 -0.00001 0.00000 -0.00038 -0.00038 1.87971 A87 1.88049 -0.00009 0.00000 -0.00068 -0.00068 1.87982 A88 1.87863 -0.00008 0.00000 -0.00082 -0.00082 1.87781 A89 3.15249 -0.00005 0.00000 -0.00015 -0.00019 3.15230 A90 3.15399 -0.00003 0.00000 -0.02369 -0.02369 3.13029 D1 0.69764 -0.00021 0.00000 0.00936 0.00936 0.70700 D2 -1.42639 -0.00018 0.00000 0.00817 0.00817 -1.41822 D3 2.78984 -0.00024 0.00000 0.00809 0.00809 2.79793 D4 -2.43400 -0.00006 0.00000 0.01590 0.01590 -2.41810 D5 1.72515 -0.00003 0.00000 0.01470 0.01471 1.73986 D6 -0.34180 -0.00009 0.00000 0.01462 0.01463 -0.32718 D7 -0.70708 0.00015 0.00000 -0.00572 -0.00572 -0.71279 D8 1.42046 0.00005 0.00000 -0.00640 -0.00640 1.41406 D9 -2.79848 0.00013 0.00000 -0.00531 -0.00531 -2.80379 D10 2.42460 0.00001 0.00000 -0.01222 -0.01222 2.41238 D11 -1.73105 -0.00009 0.00000 -0.01291 -0.01291 -1.74396 D12 0.33320 -0.00001 0.00000 -0.01182 -0.01182 0.32138 D13 1.32053 -0.00010 0.00000 -0.00656 -0.00656 1.31397 D14 -2.95689 -0.00008 0.00000 -0.00619 -0.00618 -2.96308 D15 -0.81408 0.00004 0.00000 -0.00603 -0.00603 -0.82011 D16 -2.89397 -0.00003 0.00000 -0.00538 -0.00538 -2.89935 D17 -0.88820 -0.00001 0.00000 -0.00501 -0.00501 -0.89321 D18 1.25461 0.00011 0.00000 -0.00485 -0.00485 1.24975 D19 -0.74229 0.00012 0.00000 -0.00478 -0.00478 -0.74707 D20 1.26348 0.00014 0.00000 -0.00441 -0.00441 1.25907 D21 -2.87690 0.00026 0.00000 -0.00426 -0.00426 -2.88115 D22 -2.96848 0.00007 0.00000 0.00421 0.00421 -2.96427 D23 1.24103 0.00006 0.00000 0.00424 0.00424 1.24528 D24 -0.91048 0.00006 0.00000 0.00371 0.00371 -0.90677 D25 1.23242 0.00007 0.00000 0.00517 0.00517 1.23760 D26 -0.84125 0.00006 0.00000 0.00521 0.00521 -0.83604 D27 -2.99276 0.00006 0.00000 0.00467 0.00467 -2.98809 D28 -0.92514 -0.00006 0.00000 0.00427 0.00427 -0.92087 D29 -2.99881 -0.00007 0.00000 0.00431 0.00431 -2.99451 D30 1.13286 -0.00007 0.00000 0.00377 0.00377 1.13663 D31 -3.09931 0.00008 0.00000 0.00418 0.00418 -3.09513 D32 1.11815 0.00004 0.00000 0.00326 0.00326 1.12141 D33 -1.03465 0.00013 0.00000 0.00440 0.00440 -1.03024 D34 -1.02880 -0.00002 0.00000 0.00137 0.00137 -1.02743 D35 -3.09452 -0.00006 0.00000 0.00046 0.00045 -3.09407 D36 1.03587 0.00003 0.00000 0.00159 0.00159 1.03746 D37 1.14713 0.00003 0.00000 0.00292 0.00292 1.15005 D38 -0.91859 -0.00002 0.00000 0.00201 0.00201 -0.91658 D39 -3.07138 0.00008 0.00000 0.00314 0.00314 -3.06824 D40 -1.13617 0.00001 0.00000 0.00091 0.00091 -1.13526 D41 1.01964 0.00007 0.00000 0.00080 0.00080 1.02044 D42 3.10907 -0.00001 0.00000 0.00094 0.00093 3.11001 D43 3.03139 0.00001 0.00000 0.00185 0.00185 3.03324 D44 -1.09599 0.00007 0.00000 0.00175 0.00175 -1.09425 D45 0.99344 -0.00001 0.00000 0.00188 0.00188 0.99532 D46 0.96721 0.00004 0.00000 0.00069 0.00069 0.96791 D47 3.12302 0.00010 0.00000 0.00059 0.00059 3.12361 D48 -1.07073 0.00002 0.00000 0.00072 0.00072 -1.07001 D49 -1.03307 -0.00008 0.00000 0.00357 0.00357 -1.02949 D50 1.08748 -0.00008 0.00000 0.00433 0.00433 1.09181 D51 3.14112 -0.00008 0.00000 0.00472 0.00472 -3.13735 D52 1.12493 -0.00001 0.00000 0.00401 0.00401 1.12895 D53 -3.03770 -0.00001 0.00000 0.00477 0.00477 -3.03294 D54 -0.98407 -0.00001 0.00000 0.00516 0.00516 -0.97891 D55 -3.12382 0.00003 0.00000 0.00350 0.00350 -3.12033 D56 -1.00328 0.00002 0.00000 0.00425 0.00425 -0.99903 D57 1.05036 0.00002 0.00000 0.00464 0.00464 1.05500 D58 0.83574 0.00003 0.00000 -0.00154 -0.00154 0.83420 D59 -1.29290 0.00009 0.00000 -0.00268 -0.00268 -1.29558 D60 2.98596 0.00009 0.00000 -0.00280 -0.00280 2.98316 D61 -1.24341 -0.00011 0.00000 -0.00266 -0.00266 -1.24606 D62 2.91114 -0.00004 0.00000 -0.00379 -0.00379 2.90734 D63 0.90681 -0.00005 0.00000 -0.00391 -0.00391 0.90290 D64 2.89460 -0.00030 0.00000 -0.00327 -0.00327 2.89133 D65 0.76596 -0.00023 0.00000 -0.00441 -0.00441 0.76155 D66 -1.23836 -0.00024 0.00000 -0.00453 -0.00453 -1.24289 D67 2.96014 -0.00011 0.00000 -0.01138 -0.01138 2.94876 D68 -1.24730 -0.00012 0.00000 -0.01194 -0.01194 -1.25924 D69 0.90209 -0.00011 0.00000 -0.01118 -0.01118 0.89091 D70 -1.24109 -0.00008 0.00000 -0.01170 -0.01170 -1.25279 D71 0.83466 -0.00009 0.00000 -0.01226 -0.01226 0.82239 D72 2.98404 -0.00008 0.00000 -0.01150 -0.01150 2.97254 D73 0.91566 0.00013 0.00000 -0.01114 -0.01114 0.90452 D74 2.99141 0.00012 0.00000 -0.01170 -0.01170 2.97970 D75 -1.14239 0.00013 0.00000 -0.01094 -0.01094 -1.15333 D76 3.01491 -0.00011 0.00000 -0.01129 -0.01129 3.00362 D77 -1.19618 -0.00007 0.00000 -0.01140 -0.01140 -1.20759 D78 0.92898 -0.00022 0.00000 -0.01270 -0.01270 0.91628 D79 0.95151 -0.00001 0.00000 -0.01001 -0.01001 0.94151 D80 3.02360 0.00004 0.00000 -0.01012 -0.01012 3.01348 D81 -1.13442 -0.00012 0.00000 -0.01142 -0.01142 -1.14584 D82 -1.22213 0.00000 0.00000 -0.00953 -0.00953 -1.23165 D83 0.84996 0.00005 0.00000 -0.00964 -0.00964 0.84032 D84 2.97512 -0.00011 0.00000 -0.01094 -0.01094 2.96418 D85 -1.13700 -0.00003 0.00000 0.01574 0.01574 -1.12126 D86 3.12730 -0.00013 0.00000 0.01475 0.01475 -3.14114 D87 0.99115 -0.00003 0.00000 0.01846 0.01845 1.00960 D88 3.13607 0.00006 0.00000 0.01692 0.01692 -3.13020 D89 1.11718 -0.00004 0.00000 0.01593 0.01593 1.13311 D90 -1.01897 0.00007 0.00000 0.01964 0.01964 -0.99933 D91 0.96556 0.00020 0.00000 0.01962 0.01962 0.98518 D92 -1.05332 0.00010 0.00000 0.01862 0.01863 -1.03470 D93 3.09371 0.00020 0.00000 0.02233 0.02233 3.11604 D94 -2.70893 0.00020 0.00000 0.00478 0.00477 -2.70415 D95 -0.67070 0.00000 0.00000 0.00514 0.00514 -0.66556 D96 1.47813 -0.00010 0.00000 0.00090 0.00090 1.47903 D97 -0.06033 -0.00040 0.00000 0.00482 0.00482 -0.05551 D98 3.07925 0.00014 0.00000 0.00450 0.00450 3.08375 D99 -3.08125 -0.00054 0.00000 0.09740 0.09740 -2.98384 D100 0.97935 -0.00010 0.00000 0.02328 0.02328 1.00263 D101 -1.04348 0.00004 0.00000 0.02582 0.02582 -1.01766 D102 3.11059 -0.00006 0.00000 0.02317 0.02317 3.13375 D103 3.09362 0.00004 0.00000 0.02817 0.02817 3.12179 D104 1.07079 0.00018 0.00000 0.03071 0.03071 1.10150 D105 -1.05833 0.00008 0.00000 0.02805 0.02805 -1.03028 D106 -1.15052 0.00004 0.00000 0.02746 0.02746 -1.12306 D107 3.10984 0.00018 0.00000 0.03000 0.03000 3.13984 D108 0.98072 0.00008 0.00000 0.02734 0.02734 1.00806 D109 -1.61242 -0.00075 0.00000 -0.15335 -0.15335 -1.76577 D110 3.13275 0.00005 0.00000 0.00828 0.00828 3.14103 D111 -1.05389 0.00004 0.00000 0.00794 0.00794 -1.04595 D112 1.03627 0.00004 0.00000 0.00802 0.00802 1.04430 D113 -1.01766 0.00002 0.00000 0.00707 0.00707 -1.01058 D114 1.07889 0.00000 0.00000 0.00673 0.00673 1.08562 D115 -3.11413 0.00001 0.00000 0.00682 0.00682 -3.10732 D116 1.00389 -0.00001 0.00000 0.00619 0.00619 1.01008 D117 3.10043 -0.00003 0.00000 0.00585 0.00585 3.10628 D118 -1.09259 -0.00002 0.00000 0.00594 0.00594 -1.08666 Item Value Threshold Converged? Maximum Force 0.001147 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.156563 0.001800 NO RMS Displacement 0.046683 0.001200 NO Predicted change in Energy=-7.120168D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.007403 -1.694545 0.036663 2 6 0 -1.226825 -1.554273 1.355764 3 6 0 0.126087 -0.874818 1.053988 4 1 0 -0.064736 0.189232 0.884511 5 1 0 0.728044 -0.955935 1.963347 6 6 0 0.869064 -1.464645 -0.143723 7 1 0 1.168310 -2.499353 0.046442 8 6 0 -1.056684 -2.971902 1.943456 9 1 0 -0.669307 -2.854264 2.957571 10 1 0 -0.353661 -3.588924 1.388275 11 1 0 -2.015414 -3.490270 2.004007 12 6 0 -2.060631 -0.693190 2.304600 13 1 0 -1.476004 -0.561178 3.217858 14 1 0 -3.001503 -1.176002 2.569675 15 1 0 -2.251088 0.287369 1.868052 16 6 0 -1.350132 -2.096284 -1.294583 17 6 0 0.006561 -1.367687 -1.401378 18 1 0 -0.184227 -0.314027 -1.628283 19 1 0 0.524417 -1.790319 -2.266379 20 6 0 -1.193888 -3.631184 -1.306753 21 1 0 -0.915414 -3.919762 -2.322425 22 1 0 -0.419047 -3.990753 -0.633776 23 1 0 -2.137100 -4.122086 -1.060524 24 6 0 -2.287397 -1.666766 -2.425011 25 1 0 -1.758373 -1.822754 -3.367224 26 1 0 -3.200295 -2.262943 -2.442154 27 1 0 -2.560848 -0.615764 -2.337710 28 8 0 -3.186765 -1.463511 0.039614 29 1 0 -5.312766 -0.207168 0.752642 30 6 0 -5.035864 0.780974 0.350564 31 1 0 -4.780952 1.409574 1.222109 32 8 0 -2.714869 2.671014 -0.886376 33 6 0 -1.696645 3.030425 -0.115500 34 8 0 -1.392929 2.324689 0.905848 35 8 0 -1.046159 4.084553 -0.430392 36 11 0 0.365274 3.769801 1.411065 37 6 0 -6.267915 1.377674 -0.348733 38 1 0 -6.523656 0.742972 -1.206473 39 1 0 -6.004366 2.362459 -0.754042 40 8 0 -3.937980 0.630066 -0.505142 41 1 0 -3.271627 1.647972 -0.608504 42 1 0 1.794525 -0.905061 -0.302419 43 6 0 -7.482485 1.510964 0.576772 44 1 0 -7.213608 2.129714 1.441777 45 1 0 -7.742296 0.523308 0.977388 46 6 0 -8.707481 2.115687 -0.116497 47 1 0 -9.555751 2.196681 0.569559 48 1 0 -8.489885 3.119000 -0.496636 49 1 0 -9.023633 1.501440 -0.965819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.539157 0.000000 3 C 2.501736 1.543729 0.000000 4 H 2.835740 2.147636 1.094230 0.000000 5 H 3.426416 2.132764 1.093557 1.761759 0.000000 6 C 2.891272 2.578613 1.527882 2.159758 2.172191 7 H 3.276121 2.888629 2.177267 3.074289 2.500099 8 C 2.484223 1.544021 2.566683 3.478231 2.692540 9 H 3.415721 2.136958 2.859106 3.731749 2.558266 10 H 2.854888 2.214334 2.776378 3.822527 2.904035 11 H 2.663669 2.188647 3.511289 4.312442 3.735113 12 C 2.479734 1.528720 2.525619 2.603635 2.821737 13 H 3.418612 2.125023 2.710609 2.828304 2.566605 14 H 2.770067 2.183151 3.488529 3.650786 3.784915 15 H 2.709493 2.168686 2.768454 2.399400 3.229569 16 C 1.538056 2.708011 3.031005 3.409440 4.029059 17 C 2.496167 3.026201 2.507196 2.766653 3.465754 18 H 2.828754 3.395550 2.757782 2.565479 3.760863 19 H 3.423929 4.030197 3.467225 3.767470 4.316045 20 C 2.493420 3.376928 3.861734 4.546670 4.641588 21 H 3.421890 4.384243 4.664395 5.281281 5.463796 22 H 2.871399 3.247647 3.585356 4.461279 4.155838 23 H 2.667132 3.641526 4.487530 5.163847 5.232338 24 C 2.477702 3.928324 4.307612 4.397486 5.371764 25 H 3.415392 4.760383 4.898662 4.999374 5.945472 26 H 2.809022 4.338316 5.021426 5.187639 6.045541 27 H 2.666030 4.037594 4.334783 4.154672 5.425091 28 O 1.201782 2.362595 3.514328 3.632145 4.391368 29 H 3.694636 4.344348 5.487958 5.264631 6.206275 30 C 3.924068 4.579584 5.466461 5.034618 6.232220 31 H 4.328210 4.629694 5.415324 4.883226 6.041035 32 O 4.517812 5.009443 4.940543 4.039615 5.755809 33 C 4.737622 4.837851 4.465532 3.425715 5.108012 34 O 4.157801 3.908499 3.544884 2.514902 4.047139 35 O 5.877083 5.917715 5.307816 4.226782 5.855280 36 Na 6.113727 5.557302 4.664461 3.644536 4.771708 37 C 5.266785 6.075707 6.922760 6.435272 7.728836 38 H 5.280475 6.316551 7.207358 6.811497 8.094517 39 H 5.749801 6.528168 7.164593 6.533527 7.982562 40 O 3.069934 3.947742 4.605670 4.138537 5.511862 41 H 3.631381 4.277141 4.546736 3.826377 5.421450 42 H 3.897810 3.507079 2.150451 2.462343 2.504728 43 C 6.367379 7.009692 7.988119 7.540867 8.684525 44 H 6.610890 7.029988 7.940322 7.428485 8.535989 45 H 6.220356 6.849151 7.992001 7.685386 8.654880 46 C 7.709239 8.461464 9.399206 8.911245 10.138528 47 H 8.509006 9.168358 10.168912 9.706102 10.846109 48 H 8.091798 8.833058 9.622369 9.026309 10.374336 49 H 7.774752 8.690071 9.666623 9.241615 10.474441 6 7 8 9 10 6 C 0.000000 7 H 1.093769 0.000000 8 C 3.215065 2.961851 0.000000 9 H 3.730368 3.460848 1.091938 0.000000 10 H 2.890438 2.303058 1.087742 1.761263 0.000000 11 H 4.127483 3.866534 1.091575 1.767991 1.774904 12 C 3.895194 4.334462 2.516121 2.651867 3.484060 13 H 4.197121 4.561448 2.758899 2.444741 3.711371 14 H 4.735729 5.050278 2.720244 2.899339 3.772130 15 H 4.105136 4.772459 3.472050 3.682247 4.342356 16 C 2.578425 2.881556 3.367153 4.372513 3.227794 17 C 1.528074 2.174054 3.859004 4.654798 3.584106 18 H 2.153430 3.067525 4.536827 5.264804 4.455701 19 H 2.174975 2.503292 4.649595 5.463205 4.166833 20 C 3.209720 2.948247 3.319238 4.366148 2.823286 21 H 3.736135 3.459914 4.372200 5.392050 3.767534 22 H 2.877604 2.281815 2.843724 3.775184 2.062628 23 H 4.115767 3.845045 3.393246 4.461712 3.075960 24 C 3.899791 4.329341 4.722450 5.744610 4.687768 25 H 4.174042 4.547128 5.478707 6.500239 5.263776 26 H 4.741281 5.033261 4.932674 5.992712 4.953154 27 H 4.159143 4.810271 5.112952 6.052174 5.253029 28 O 4.059971 4.476572 3.230651 4.097104 3.789821 29 H 6.371792 6.910657 5.213063 5.781915 6.035977 30 C 6.336821 7.024587 5.696952 6.251261 6.488134 31 H 6.484543 7.214958 5.795502 6.172339 6.679333 32 O 5.522661 6.533141 6.526870 7.034839 7.066552 33 C 5.175839 6.229978 6.377835 6.717794 6.919589 34 O 4.536217 5.529006 5.407732 5.617362 6.023589 35 O 5.877402 6.962690 7.445053 7.730944 7.916397 36 Na 5.483666 6.466015 6.910569 6.880427 7.393796 37 C 7.684873 8.395532 7.164487 7.757923 7.915977 38 H 7.788152 8.440901 7.321894 8.034474 7.972884 39 H 7.890707 8.702027 7.759605 8.333855 8.481683 40 O 5.256054 6.014292 5.222229 5.900437 5.850833 41 H 5.200935 6.110835 5.723784 6.305481 6.318760 42 H 1.093068 1.748032 4.176742 4.527405 3.830962 43 C 8.895039 9.549877 7.953290 8.434620 8.802699 44 H 8.986813 9.676351 8.011609 8.364541 8.931100 45 H 8.908668 9.455266 7.605735 8.084324 8.465885 46 C 10.223978 10.902128 9.416032 9.937935 10.227083 47 H 11.072075 11.718869 10.041713 10.496835 10.900549 48 H 10.427093 11.186669 9.914919 10.429423 10.712015 49 H 10.360451 10.995759 9.588897 10.205876 10.325791 11 12 13 14 15 11 H 0.000000 12 C 2.813549 0.000000 13 H 3.216206 1.092363 0.000000 14 H 2.578408 1.090235 1.767851 0.000000 15 H 3.787424 1.090112 1.772784 1.787974 0.000000 16 C 3.642320 3.927798 4.768074 4.301911 4.061500 17 C 4.493372 4.296801 4.917906 4.985424 4.304110 18 H 5.160940 4.374040 5.021440 5.128635 4.105843 19 H 5.251359 5.364700 5.965680 6.016387 5.395714 20 C 3.414073 4.735496 5.475093 4.931743 5.152874 21 H 4.484693 5.756010 6.503006 5.984365 6.086384 22 H 3.123583 4.711982 5.264431 4.985379 5.283734 23 H 3.131349 4.804918 5.605504 4.754466 5.294605 24 C 4.797431 4.834096 5.807121 5.069288 4.717027 25 H 5.629991 5.791102 6.710784 6.100035 5.665995 26 H 4.762208 5.127829 6.156698 5.132192 5.097349 27 H 5.235531 4.669823 5.660760 4.958878 4.312775 28 O 3.055921 2.644188 3.720503 2.553075 2.698936 29 H 4.818423 3.636093 4.574205 3.095510 3.295842 30 C 5.486394 3.852717 4.763964 3.590660 3.209578 31 H 5.680496 3.604656 4.334692 3.415783 2.841970 32 O 6.841416 4.682758 5.369040 5.179380 3.672020 33 C 6.863919 4.455858 4.905055 5.158182 3.430195 34 O 5.950394 3.392628 3.698719 4.196506 2.411005 35 O 8.015217 5.597871 5.922610 6.363742 4.599272 36 Na 7.663413 5.157684 5.041050 6.094139 4.379671 37 C 6.878665 5.387940 6.280297 5.070288 4.715697 38 H 6.967910 5.857371 6.837712 5.508840 5.283476 39 H 7.600856 5.851951 6.695499 5.708327 5.026775 40 O 5.193194 3.629062 4.619645 3.686919 2.931739 41 H 5.899561 3.928578 4.769240 4.260119 3.004341 42 H 5.149616 4.658719 4.817361 5.596804 4.743397 43 C 7.545740 6.102473 6.880910 5.592016 5.525586 44 H 7.676037 5.938554 6.581448 5.471905 5.310607 45 H 7.068234 5.960091 6.742569 5.281870 5.567972 46 C 8.983710 7.611315 8.401059 7.113995 6.997584 47 H 9.552787 8.218184 8.938769 7.637645 7.660918 48 H 9.584072 7.982169 8.748469 7.613911 7.247929 49 H 9.102316 7.999715 8.872669 7.478935 7.441247 16 17 18 19 20 16 C 0.000000 17 C 1.543656 0.000000 18 H 2.155720 1.094570 0.000000 19 H 2.133527 1.093169 1.757492 0.000000 20 C 1.542880 2.563874 3.482288 2.694855 0.000000 21 H 2.137875 2.865563 3.744034 2.571145 1.091977 22 H 2.211922 2.766014 3.816084 2.897832 1.087459 23 H 2.185858 3.506876 4.317103 3.738301 1.091449 24 C 1.529973 2.529726 2.624500 2.818994 2.511015 25 H 2.130098 2.680788 2.788926 2.534569 2.799036 26 H 2.183529 3.488355 3.682028 3.758690 2.680837 27 H 2.178505 2.834377 2.498531 3.302048 3.467594 28 O 2.356630 3.504707 3.621937 4.381470 3.237757 29 H 4.843796 5.855070 5.655275 6.759701 5.738480 30 C 4.956788 5.754311 5.352873 6.661582 6.080676 31 H 5.513193 6.125041 5.676743 7.110260 6.683667 32 O 4.975568 4.897195 3.983095 5.683386 6.496753 33 C 5.271950 4.888535 3.970048 5.727038 6.785933 34 O 4.938495 4.573348 3.853000 5.538279 6.356701 35 O 6.248357 5.637194 4.639545 6.352297 7.766752 36 Na 6.683869 5.867904 5.120278 6.668122 8.036921 37 C 6.094884 6.929222 6.442854 7.736234 7.193901 38 H 5.902075 6.865610 6.440771 7.564145 6.895631 39 H 6.467957 7.103821 6.465439 7.884017 7.705189 40 O 3.840984 4.511502 4.030312 5.373379 5.131361 41 H 4.264071 4.524308 3.797556 5.383339 5.716121 42 H 3.506033 2.149081 2.454118 2.500799 4.167859 43 C 7.356627 8.263505 7.839479 9.115506 8.338812 44 H 7.728330 8.511532 8.050425 9.433669 8.773790 45 H 7.272130 8.323411 8.038350 9.176788 8.084476 46 C 8.559157 9.472029 8.990821 10.252161 9.534008 47 H 9.446521 10.393610 9.947846 11.204843 10.363653 48 H 8.877611 9.650829 9.058160 10.415903 9.972605 49 H 8.481410 9.485041 9.048198 10.182946 9.368296 21 22 23 24 25 21 H 0.000000 22 H 1.761520 0.000000 23 H 1.768006 1.775124 0.000000 24 C 2.639858 3.478529 2.813007 0.000000 25 H 2.489905 3.737078 3.278906 1.091771 0.000000 26 H 2.824901 3.740441 2.548666 1.090460 1.768802 27 H 3.691082 4.345256 3.755670 1.089496 1.777833 28 O 4.095294 3.807975 3.062699 2.631455 3.711591 29 H 6.525036 6.339255 5.357146 4.623934 5.676013 30 C 6.798522 6.712176 5.868050 4.609699 5.598509 31 H 7.477160 7.185683 6.542142 5.383601 6.375414 32 O 6.981305 7.050798 6.819850 4.622388 5.221441 33 C 7.333890 7.155264 7.228104 5.267488 5.842163 34 O 7.045775 6.572953 6.780953 5.275075 5.966069 35 O 8.225931 8.102173 8.302779 6.212636 6.635398 36 Na 8.643408 8.063668 8.640168 7.162989 7.656278 37 C 7.785086 7.944213 6.915030 5.424396 6.300000 38 H 7.378267 7.746121 6.552249 5.023700 5.827497 39 H 8.235506 8.460116 7.556389 5.730851 6.509469 40 O 5.756679 5.809596 5.112198 3.418444 4.354139 41 H 6.284022 6.319262 5.897885 3.905880 4.684700 42 H 4.529086 3.811981 5.136307 4.663440 4.781033 43 C 9.001363 9.034736 7.936317 6.789522 7.709360 44 H 9.509607 9.377318 8.433116 7.323446 8.276961 45 H 8.788399 8.752290 7.559828 6.791809 7.758028 46 C 10.099954 10.307973 9.108837 7.800876 8.623726 47 H 10.974054 11.100077 9.880302 8.759146 9.615260 48 H 10.500014 10.756664 9.649310 8.068026 8.830315 49 H 9.847488 10.213390 8.891420 7.585753 8.342723 26 27 28 29 30 26 H 0.000000 27 H 1.770028 0.000000 28 O 2.607384 2.600407 0.000000 29 H 4.346892 4.158158 2.570347 0.000000 30 C 4.520401 3.911957 2.924649 1.102164 0.000000 31 H 5.423346 4.658665 3.492039 1.765525 1.104404 32 O 5.196155 3.596249 4.263149 4.209440 3.238718 33 C 5.974448 4.356577 4.737085 4.930721 4.053101 34 O 5.960039 4.531111 4.280032 4.668928 3.995294 35 O 6.998442 5.293876 5.965242 6.166228 5.238442 36 Na 7.997161 6.469056 6.471894 6.963472 6.263389 37 C 5.200654 4.655338 4.209113 2.153384 1.537211 38 H 4.648351 4.339322 4.190005 2.491416 2.153911 39 H 5.666294 4.820336 4.817345 3.058005 2.158529 40 O 3.558890 2.609002 2.290010 2.042797 1.400128 41 H 4.320026 2.935961 3.179400 3.075794 2.187243 42 H 5.600941 4.816157 5.024152 7.218988 7.065644 43 C 6.457046 6.102433 5.252546 2.773191 2.563202 44 H 7.105424 6.593205 5.576091 3.090166 2.784315 45 H 6.331369 6.255779 5.057641 2.546905 2.789995 46 C 7.410140 7.083482 6.581286 4.204182 3.934510 47 H 8.327694 8.080268 7.364905 4.880055 4.741472 48 H 7.792953 7.245102 7.029228 4.766359 4.256098 49 H 7.089528 6.937740 6.623508 4.432041 4.260778 31 32 33 34 35 31 H 0.000000 32 O 3.210239 0.000000 33 C 3.732198 1.326727 0.000000 34 O 3.523656 2.253782 1.278068 0.000000 35 O 4.882105 2.233966 1.278075 2.236718 0.000000 36 Na 5.664805 3.996605 2.669942 2.331281 2.341406 37 C 2.163244 3.819153 4.866466 5.122138 5.882227 38 H 3.062579 4.280966 5.451853 5.769583 6.463082 39 H 2.511953 3.306586 4.405721 4.901226 5.258723 40 O 2.074037 2.409732 3.307132 3.367480 4.505740 41 H 2.384541 1.197417 2.152858 2.506135 3.304747 42 H 7.135727 5.784804 5.264148 4.695856 5.743005 43 C 2.779392 5.120223 6.021955 6.152489 7.004572 44 H 2.546502 5.094306 5.802867 5.848550 6.735268 45 H 3.100793 5.775923 6.635506 6.600345 7.713790 46 C 4.208099 6.067330 7.070259 7.388609 7.916490 47 H 4.883039 7.010165 7.932842 8.170749 8.773660 48 H 4.430848 5.805463 6.804500 7.277684 7.506380 49 H 4.774496 6.416753 7.532967 7.899906 8.402336 36 37 38 39 40 36 Na 0.000000 37 C 7.267625 0.000000 38 H 7.966841 1.097255 0.000000 39 H 6.873181 1.097058 1.759856 0.000000 40 O 5.661076 2.451934 2.681480 2.707968 0.000000 41 H 4.669889 3.019650 3.428161 2.828345 1.221000 42 H 5.180069 8.379497 8.527922 8.467783 5.937956 43 C 8.208880 1.532809 2.165439 2.163550 3.809204 44 H 7.754372 2.160052 3.067950 2.517550 4.095019 45 H 8.744169 2.159244 2.510495 3.066061 4.084375 46 C 9.347964 2.559312 2.800265 2.788224 5.010614 47 H 10.080158 3.510541 3.802783 3.793645 5.930314 48 H 9.081669 2.826878 3.164717 2.610827 5.187939 49 H 9.947192 2.826675 2.623561 3.146773 5.180288 41 42 43 44 45 41 H 0.000000 42 H 5.681334 0.000000 43 C 4.376639 9.626685 0.000000 44 H 4.469333 9.664292 1.096987 0.000000 45 H 4.875121 9.727749 1.097023 1.753771 0.000000 46 C 5.478078 10.929392 1.531969 2.158720 2.159592 47 H 6.417097 11.798725 2.183734 2.500178 2.501024 48 H 5.422791 11.045355 2.180101 2.522898 3.077215 49 H 5.764956 11.102427 2.180554 3.076921 2.524800 46 47 48 49 46 C 0.000000 47 H 1.093981 0.000000 48 H 1.094756 1.767347 0.000000 49 H 1.094805 1.767454 1.766782 0.000000 Symmetry turned off by external request. Stoichiometry C14H28NNaO5 Framework group C1[X(C14H28NNaO5)] Deg. of freedom 141 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2715641 0.1909285 0.1382146 Standard basis: 6-311+G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 638 basis functions, 994 primitive gaussians, 659 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1942.2925309812 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 49. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 638 RedAO= T NBF= 638 NBsUse= 638 1.00D-06 NBFU= 638 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 7.60D-03 ExpMax= 3.62D+04 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not 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. Error on total polarization charges = 0.02160 SCF Done: E(RB3LYP) = -1143.85847672 A.U. after 13 cycles Convg = 0.5641D-08 -V/T = 2.0042 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000000848 0.000002174 -0.000002097 2 6 -0.000005248 -0.000000030 -0.000000622 3 6 -0.000000060 -0.000001105 0.000000253 4 1 -0.000010150 0.000021870 0.000003404 5 1 0.000000813 0.000000527 -0.000002048 6 6 0.000004209 0.000001164 -0.000001821 7 1 -0.000001563 -0.000000065 -0.000001538 8 6 0.000002307 -0.000000393 -0.000002473 9 1 0.000001422 0.000000490 -0.000001218 10 1 0.000003850 0.000000336 -0.000002344 11 1 0.000001909 -0.000000444 -0.000002369 12 6 0.000002021 0.000000188 0.000000545 13 1 0.000001419 -0.000000309 -0.000001741 14 1 0.000002084 -0.000000590 -0.000000881 15 1 -0.000001108 -0.000010918 0.000006054 16 6 -0.000003200 -0.000004523 0.000001489 17 6 -0.000000671 0.000001792 -0.000005140 18 1 -0.000000008 0.000002627 -0.000000632 19 1 -0.000001285 0.000000052 -0.000001432 20 6 -0.000003036 -0.000001337 0.000000389 21 1 -0.000002906 0.000000449 -0.000001909 22 1 0.000002485 0.000002524 -0.000004275 23 1 -0.000000582 0.000003003 0.000002552 24 6 0.000002590 -0.000000795 0.000001523 25 1 -0.000000725 0.000005076 -0.000000639 26 1 0.000001407 -0.000002970 -0.000003009 27 1 -0.000005523 -0.000000265 0.000000872 28 8 0.000004726 -0.000002489 -0.000001116 29 1 -0.000003019 -0.000000252 -0.000004592 30 6 -0.000004065 -0.000003172 0.000009637 31 1 0.000001295 -0.000004777 0.000007224 32 8 0.000072066 -0.000061894 -0.000052083 33 6 -0.000001457 0.000002670 -0.000000587 34 8 0.000015212 -0.000017608 -0.000007823 35 8 0.000007313 -0.000005004 0.000000571 36 11 -0.000002890 0.000003141 -0.000000661 37 6 0.000007703 0.000004285 -0.000002449 38 1 -0.000001784 -0.000005196 0.000005890 39 1 0.000006116 0.000001023 0.000010924 40 8 0.000070125 -0.000045649 -0.000065507 41 1 -0.000156327 0.000120042 0.000106721 42 1 0.000000207 0.000001049 -0.000002966 43 6 0.000018543 -0.000012067 0.000014837 44 1 -0.000006099 0.000017176 -0.000001010 45 1 -0.000000719 -0.000008662 -0.000003002 46 6 -0.000021761 0.000003675 -0.000010545 47 1 0.000002004 0.000001180 0.000005664 48 1 0.000001558 -0.000001086 0.000002420 49 1 0.000001648 -0.000004912 0.000007562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000156327 RMS 0.000022964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000033505 RMS 0.000005582 Search for a saddle point. Step number 7 out of a maximum of 275 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 Eigenvalues --- -0.02156 0.00076 0.00134 0.00177 0.00184 Eigenvalues --- 0.00217 0.00232 0.00258 0.00280 0.00309 Eigenvalues --- 0.00355 0.00383 0.00422 0.00437 0.00536 Eigenvalues --- 0.00561 0.00624 0.00812 0.01065 0.01504 Eigenvalues --- 0.01533 0.01558 0.01830 0.02200 0.02313 Eigenvalues --- 0.03177 0.03548 0.03638 0.03794 0.03901 Eigenvalues --- 0.03940 0.03969 0.03994 0.03997 0.04119 Eigenvalues --- 0.04245 0.04272 0.04421 0.04444 0.04488 Eigenvalues --- 0.04553 0.04650 0.04673 0.04683 0.04694 Eigenvalues --- 0.04736 0.04765 0.04931 0.05548 0.05660 Eigenvalues --- 0.05826 0.06313 0.06398 0.06427 0.06655 Eigenvalues --- 0.07061 0.07151 0.07393 0.07838 0.08220 Eigenvalues --- 0.08610 0.08692 0.09501 0.09837 0.10447 Eigenvalues --- 0.10593 0.11501 0.11799 0.12003 0.12505 Eigenvalues --- 0.12533 0.12640 0.13322 0.13755 0.13917 Eigenvalues --- 0.14002 0.14302 0.14630 0.14848 0.15090 Eigenvalues --- 0.15198 0.15366 0.15658 0.16022 0.16487 Eigenvalues --- 0.16771 0.16967 0.17068 0.17483 0.18447 Eigenvalues --- 0.20749 0.21291 0.22686 0.22905 0.23473 Eigenvalues --- 0.25204 0.26059 0.26144 0.26266 0.26414 Eigenvalues --- 0.26674 0.26953 0.27803 0.28542 0.29592 Eigenvalues --- 0.30132 0.30182 0.30278 0.31197 0.31824 Eigenvalues --- 0.32609 0.32820 0.32907 0.33066 0.33448 Eigenvalues --- 0.33571 0.33621 0.33648 0.33692 0.33784 Eigenvalues --- 0.33870 0.33925 0.33973 0.34126 0.34192 Eigenvalues --- 0.34362 0.34727 0.34874 0.35523 0.36557 Eigenvalues --- 0.37249 0.37516 0.37830 0.37887 0.38245 Eigenvalues --- 0.38418 0.39294 0.40727 0.46790 0.63614 Eigenvalues --- 0.763551000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R51 R42 R36 R35 R41 1 0.68780 -0.65353 -0.19727 -0.11213 0.07535 A64 A75 A67 R21 A66 1 -0.07442 0.07141 0.05974 -0.05974 -0.04913 RFO step: Lambda0=2.057784127D-09 Lambda=-2.90318945D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00812240 RMS(Int)= 0.00001887 Iteration 2 RMS(Cart)= 0.00005567 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90859 0.00001 0.00000 -0.00003 -0.00003 2.90856 R2 2.90651 0.00001 0.00000 -0.00008 -0.00008 2.90643 R3 2.27104 0.00001 0.00000 -0.00003 -0.00003 2.27100 R4 2.91723 0.00000 0.00000 0.00008 0.00008 2.91730 R5 2.91778 0.00000 0.00000 -0.00001 -0.00001 2.91777 R6 2.88886 0.00000 0.00000 -0.00007 -0.00007 2.88879 R7 2.06779 0.00000 0.00000 0.00006 0.00006 2.06786 R8 2.06652 0.00000 0.00000 0.00003 0.00003 2.06656 R9 2.88728 0.00000 0.00000 0.00008 0.00008 2.88735 R10 4.75248 -0.00002 0.00000 -0.02102 -0.02102 4.73145 R11 2.06692 0.00000 0.00000 -0.00001 -0.00001 2.06691 R12 2.88764 0.00000 0.00000 0.00002 0.00002 2.88766 R13 2.06560 0.00000 0.00000 0.00001 0.00001 2.06560 R14 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R15 2.05553 0.00000 0.00000 -0.00003 -0.00003 2.05551 R16 2.06278 0.00000 0.00000 0.00000 0.00000 2.06278 R17 2.06427 0.00000 0.00000 -0.00002 -0.00002 2.06425 R18 2.06025 0.00000 0.00000 0.00001 0.00001 2.06026 R19 2.06001 -0.00001 0.00000 -0.00010 -0.00010 2.05991 R20 4.55614 0.00001 0.00000 0.00774 0.00774 4.56388 R21 5.54018 0.00000 0.00000 0.00064 0.00064 5.54083 R22 2.91709 0.00000 0.00000 0.00022 0.00022 2.91730 R23 2.91562 0.00000 0.00000 0.00000 0.00000 2.91562 R24 2.89123 0.00000 0.00000 -0.00004 -0.00004 2.89119 R25 2.06844 0.00000 0.00000 -0.00003 -0.00003 2.06841 R26 2.06579 0.00000 0.00000 0.00001 0.00001 2.06580 R27 2.06354 0.00000 0.00000 0.00000 0.00000 2.06353 R28 2.05500 0.00000 0.00000 -0.00003 -0.00003 2.05497 R29 2.06254 0.00000 0.00000 -0.00001 -0.00001 2.06253 R30 2.06315 0.00000 0.00000 0.00000 0.00000 2.06315 R31 2.06067 0.00000 0.00000 0.00005 0.00005 2.06073 R32 2.05885 -0.00001 0.00000 -0.00003 -0.00003 2.05882 R33 4.93030 -0.00001 0.00000 -0.00721 -0.00721 4.92309 R34 4.85725 0.00001 0.00000 0.00766 0.00766 4.86491 R35 5.52679 0.00001 0.00000 0.00323 0.00323 5.53001 R36 4.32749 0.00000 0.00000 0.00131 0.00131 4.32880 R37 2.08279 0.00000 0.00000 -0.00004 -0.00004 2.08275 R38 2.08702 0.00000 0.00000 0.00004 0.00004 2.08706 R39 2.90491 -0.00001 0.00000 0.00000 0.00000 2.90491 R40 2.64586 -0.00001 0.00000 0.00003 0.00003 2.64589 R41 2.50715 0.00000 0.00000 0.00000 0.00000 2.50715 R42 2.26279 -0.00001 0.00000 -0.00037 -0.00037 2.26242 R43 2.41520 0.00000 0.00000 0.00000 0.00000 2.41520 R44 2.41521 0.00000 0.00000 0.00003 0.00003 2.41524 R45 5.04546 0.00000 0.00000 -0.00038 -0.00038 5.04508 R46 4.40548 0.00000 0.00000 -0.00002 -0.00002 4.40547 R47 4.42462 0.00000 0.00000 -0.00066 -0.00066 4.42396 R48 2.07351 0.00000 0.00000 0.00000 0.00000 2.07351 R49 2.07314 0.00000 0.00000 -0.00002 -0.00002 2.07312 R50 2.89659 0.00000 0.00000 -0.00006 -0.00006 2.89653 R51 2.30736 0.00000 0.00000 0.00036 0.00036 2.30772 R52 2.07301 0.00001 0.00000 0.00003 0.00003 2.07304 R53 2.07307 0.00001 0.00000 0.00007 0.00007 2.07314 R54 2.89500 0.00002 0.00000 0.00021 0.00021 2.89521 R55 2.06733 0.00000 0.00000 0.00001 0.00001 2.06733 R56 2.06879 0.00000 0.00000 0.00002 0.00002 2.06881 R57 2.06888 0.00000 0.00000 -0.00001 -0.00001 2.06887 A1 2.15181 0.00000 0.00000 -0.00032 -0.00032 2.15149 A2 2.06924 0.00000 0.00000 0.00021 0.00021 2.06945 A3 2.06202 0.00001 0.00000 0.00009 0.00009 2.06211 A4 1.89340 0.00000 0.00000 -0.00042 -0.00042 1.89298 A5 1.87383 0.00000 0.00000 0.00047 0.00047 1.87430 A6 1.88247 0.00000 0.00000 0.00003 0.00003 1.88250 A7 1.96269 0.00000 0.00000 0.00000 0.00000 1.96269 A8 1.92989 0.00000 0.00000 0.00000 0.00000 1.92989 A9 1.91880 0.00000 0.00000 -0.00007 -0.00007 1.91873 A10 1.88120 0.00000 0.00000 -0.00007 -0.00007 1.88113 A11 1.86211 0.00000 0.00000 -0.00009 -0.00009 1.86202 A12 1.99270 0.00000 0.00000 -0.00020 -0.00020 1.99251 A13 1.87226 0.00000 0.00000 0.00008 0.00008 1.87234 A14 1.91642 0.00000 0.00000 0.00040 0.00040 1.91682 A15 1.93430 0.00000 0.00000 -0.00012 -0.00012 1.93418 A16 1.94115 0.00000 0.00000 -0.00013 -0.00013 1.94102 A17 1.92432 0.00001 0.00000 0.00027 0.00027 1.92459 A18 1.90487 0.00000 0.00000 0.00005 0.00005 1.90492 A19 1.93643 0.00000 0.00000 -0.00016 -0.00016 1.93627 A20 1.85240 0.00000 0.00000 0.00003 0.00003 1.85243 A21 1.90278 0.00000 0.00000 -0.00005 -0.00005 1.90272 A22 1.86887 0.00000 0.00000 -0.00011 -0.00011 1.86876 A23 1.97988 0.00000 0.00000 0.00004 0.00004 1.97992 A24 1.93943 0.00000 0.00000 0.00014 0.00014 1.93957 A25 1.88162 0.00000 0.00000 -0.00008 -0.00008 1.88154 A26 1.88728 0.00000 0.00000 -0.00007 -0.00007 1.88721 A27 1.90349 0.00000 0.00000 0.00006 0.00006 1.90355 A28 1.87032 0.00000 0.00000 0.00006 0.00006 1.87038 A29 1.95214 0.00000 0.00000 0.00002 0.00002 1.95216 A30 1.93200 0.00000 0.00000 -0.00004 -0.00004 1.93196 A31 1.88822 0.00000 0.00000 -0.00003 -0.00003 1.88819 A32 1.89611 0.00000 0.00000 -0.00011 -0.00011 1.89600 A33 1.92297 0.00000 0.00000 0.00009 0.00009 1.92306 A34 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1.87618 A53 1.95086 0.00000 0.00000 -0.00003 -0.00003 1.95084 A54 1.94482 0.00001 0.00000 0.00008 0.00008 1.94490 A55 1.89017 0.00000 0.00000 -0.00010 -0.00010 1.89007 A56 1.90562 -0.00001 0.00000 0.00001 0.00001 1.90563 A57 1.89499 0.00000 0.00000 0.00006 0.00006 1.89505 A58 1.85500 0.00000 0.00000 0.00009 0.00009 1.85509 A59 1.88873 0.00000 0.00000 0.00001 0.00001 1.88875 A60 1.90004 0.00000 0.00000 0.00003 0.00003 1.90007 A61 1.89975 0.00001 0.00000 0.00016 0.00016 1.89991 A62 1.94192 0.00001 0.00000 0.00028 0.00028 1.94219 A63 1.97391 -0.00002 0.00000 -0.00054 -0.00054 1.97336 A64 2.04144 -0.00002 0.00000 0.00005 0.00005 2.04150 A65 2.09107 0.00000 0.00000 0.00004 0.00004 2.09111 A66 2.06109 0.00001 0.00000 -0.00003 -0.00003 2.06106 A67 2.13102 0.00000 0.00000 -0.00001 -0.00001 2.13101 A68 0.99829 0.00000 0.00000 0.00009 0.00009 0.99838 A69 1.89429 -0.00001 0.00000 -0.00037 -0.00037 1.89392 A70 1.90072 -0.00001 0.00000 -0.00021 -0.00021 1.90051 A71 1.97595 0.00002 0.00000 0.00046 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-0.99903 0.00000 0.00000 0.00042 0.00042 -0.99861 D57 1.05500 0.00000 0.00000 0.00058 0.00058 1.05558 D58 0.83420 0.00000 0.00000 0.00031 0.00031 0.83451 D59 -1.29558 0.00000 0.00000 0.00023 0.00023 -1.29535 D60 2.98316 0.00000 0.00000 0.00023 0.00023 2.98339 D61 -1.24606 0.00000 0.00000 0.00007 0.00007 -1.24599 D62 2.90734 0.00000 0.00000 -0.00002 -0.00002 2.90733 D63 0.90290 0.00000 0.00000 -0.00002 -0.00002 0.90288 D64 2.89133 0.00001 0.00000 0.00018 0.00018 2.89151 D65 0.76155 0.00001 0.00000 0.00009 0.00009 0.76165 D66 -1.24289 0.00001 0.00000 0.00009 0.00009 -1.24280 D67 2.94876 0.00000 0.00000 -0.00192 -0.00192 2.94685 D68 -1.25924 0.00000 0.00000 -0.00196 -0.00196 -1.26120 D69 0.89091 0.00000 0.00000 -0.00181 -0.00181 0.88910 D70 -1.25279 0.00000 0.00000 -0.00210 -0.00210 -1.25489 D71 0.82239 0.00000 0.00000 -0.00214 -0.00214 0.82025 D72 2.97254 0.00000 0.00000 -0.00199 -0.00199 2.97055 D73 0.90452 -0.00001 0.00000 -0.00214 -0.00214 0.90238 D74 2.97970 -0.00001 0.00000 -0.00219 -0.00219 2.97752 D75 -1.15333 -0.00001 0.00000 -0.00204 -0.00204 -1.15537 D76 3.00362 0.00000 0.00000 -0.00157 -0.00157 3.00205 D77 -1.20759 0.00000 0.00000 -0.00173 -0.00173 -1.20932 D78 0.91628 0.00000 0.00000 -0.00161 -0.00161 0.91467 D79 0.94151 0.00000 0.00000 -0.00117 -0.00117 0.94034 D80 3.01348 0.00000 0.00000 -0.00133 -0.00133 3.01215 D81 -1.14584 0.00000 0.00000 -0.00121 -0.00121 -1.14705 D82 -1.23165 0.00000 0.00000 -0.00117 -0.00117 -1.23283 D83 0.84032 0.00000 0.00000 -0.00133 -0.00133 0.83899 D84 2.96418 0.00000 0.00000 -0.00121 -0.00121 2.96297 D85 -1.12126 0.00001 0.00000 0.00248 0.00248 -1.11878 D86 -3.14114 0.00001 0.00000 0.00266 0.00266 -3.13848 D87 1.00960 0.00000 0.00000 0.00252 0.00252 1.01212 D88 -3.13020 0.00000 0.00000 0.00228 0.00228 -3.12791 D89 1.13311 0.00000 0.00000 0.00246 0.00246 1.13558 D90 -0.99933 0.00000 0.00000 0.00232 0.00232 -0.99701 D91 0.98518 0.00000 0.00000 0.00219 0.00218 0.98736 D92 -1.03470 0.00000 0.00000 0.00236 0.00236 -1.03233 D93 3.11604 0.00000 0.00000 0.00222 0.00222 3.11827 D94 -2.70415 -0.00001 0.00000 -0.00680 -0.00680 -2.71095 D95 -0.66556 0.00000 0.00000 -0.00651 -0.00651 -0.67207 D96 1.47903 0.00000 0.00000 -0.00649 -0.00649 1.47254 D97 -0.05551 0.00001 0.00000 0.00076 0.00076 -0.05476 D98 3.08375 -0.00002 0.00000 0.00047 0.00047 3.08422 D99 -2.98384 0.00002 0.00000 0.03125 0.03125 -2.95259 D100 1.00263 0.00001 0.00000 0.00461 0.00461 1.00724 D101 -1.01766 0.00000 0.00000 0.00421 0.00421 -1.01344 D102 3.13375 0.00001 0.00000 0.00443 0.00443 3.13818 D103 3.12179 0.00001 0.00000 0.00446 0.00446 3.12624 D104 1.10150 0.00000 0.00000 0.00406 0.00406 1.10556 D105 -1.03028 0.00000 0.00000 0.00427 0.00427 -1.02601 D106 -1.12306 0.00001 0.00000 0.00458 0.00458 -1.11848 D107 3.13984 0.00000 0.00000 0.00418 0.00418 -3.13917 D108 1.00806 0.00001 0.00000 0.00440 0.00440 1.01246 D109 -1.76577 -0.00003 0.00000 -0.03728 -0.03728 -1.80305 D110 3.14103 0.00000 0.00000 0.00175 0.00175 -3.14041 D111 -1.04595 0.00000 0.00000 0.00171 0.00171 -1.04424 D112 1.04430 0.00000 0.00000 0.00174 0.00174 1.04603 D113 -1.01058 0.00000 0.00000 0.00171 0.00171 -1.00887 D114 1.08562 0.00000 0.00000 0.00168 0.00168 1.08730 D115 -3.10732 0.00000 0.00000 0.00170 0.00170 -3.10561 D116 1.01008 0.00000 0.00000 0.00185 0.00185 1.01192 D117 3.10628 0.00000 0.00000 0.00181 0.00181 3.10810 D118 -1.08666 0.00000 0.00000 0.00184 0.00184 -1.08482 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.030146 0.001800 NO RMS Displacement 0.008116 0.001200 NO Predicted change in Energy=-1.455754D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.008150 -1.697642 0.038285 2 6 0 -1.226762 -1.555758 1.356718 3 6 0 0.122125 -0.868674 1.053982 4 1 0 -0.074735 0.194518 0.885814 5 1 0 0.725561 -0.947503 1.962583 6 6 0 0.866838 -1.453787 -0.145014 7 1 0 1.171908 -2.486938 0.044331 8 6 0 -1.048248 -2.973281 1.942166 9 1 0 -0.660544 -2.854878 2.956064 10 1 0 -0.342285 -3.585589 1.385525 11 1 0 -2.003990 -3.497106 2.003008 12 6 0 -2.063715 -0.700534 2.308019 13 1 0 -1.478504 -0.566714 3.220629 14 1 0 -3.001627 -1.188719 2.573771 15 1 0 -2.259902 0.279618 1.873231 16 6 0 -1.350505 -2.096662 -1.293548 17 6 0 0.002479 -1.361165 -1.401733 18 1 0 -0.193992 -0.308530 -1.628464 19 1 0 0.521517 -1.781261 -2.267266 20 6 0 -1.186633 -3.630768 -1.305856 21 1 0 -0.909873 -3.918096 -2.322348 22 1 0 -0.407924 -3.986390 -0.635275 23 1 0 -2.126636 -4.126317 -1.056700 24 6 0 -2.291000 -1.672014 -2.423106 25 1 0 -1.761624 -1.824303 -3.365729 26 1 0 -3.200307 -2.273710 -2.440121 27 1 0 -2.570689 -0.622734 -2.335033 28 8 0 -3.187920 -1.468804 0.041918 29 1 0 -5.321463 -0.212956 0.747878 30 6 0 -5.039774 0.775900 0.350965 31 1 0 -4.783780 1.399406 1.225870 32 8 0 -2.711008 2.659983 -0.890664 33 6 0 -1.694573 3.019988 -0.117704 34 8 0 -1.398376 2.319677 0.909569 35 8 0 -1.037903 4.069010 -0.436847 36 11 0 0.366445 3.758270 1.410258 37 6 0 -6.268003 1.380857 -0.347966 38 1 0 -6.525854 0.749545 -1.207571 39 1 0 -5.998667 2.365230 -0.750443 40 8 0 -3.941324 0.624456 -0.503950 41 1 0 -3.273922 1.641816 -0.608164 42 1 0 1.789053 -0.889108 -0.304580 43 6 0 -7.483137 1.518299 0.576139 44 1 0 -7.213674 2.137355 1.440764 45 1 0 -7.746180 0.531704 0.977352 46 6 0 -8.705806 2.125636 -0.119194 47 1 0 -9.554073 2.211235 0.566314 48 1 0 -8.484546 3.127281 -0.501643 49 1 0 -9.023626 1.510357 -0.967136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.539144 0.000000 3 C 2.501380 1.543771 0.000000 4 H 2.834902 2.147645 1.094263 0.000000 5 H 3.426194 2.132748 1.093574 1.761851 0.000000 6 C 2.891128 2.578518 1.527922 2.160110 2.172152 7 H 3.276552 2.888438 2.177205 3.074479 2.499755 8 C 2.484638 1.544017 2.566712 3.478297 2.692692 9 H 3.415943 2.136872 2.859282 3.732013 2.558588 10 H 2.855609 2.214350 2.776189 3.822369 2.903927 11 H 2.664249 2.188746 3.511363 4.312567 3.735313 12 C 2.479718 1.528683 2.525623 2.603809 2.821415 13 H 3.418601 2.125028 2.710636 2.828675 2.566239 14 H 2.770323 2.183136 3.488554 3.650923 3.784662 15 H 2.709237 2.168586 2.768356 2.399414 3.229056 16 C 1.538016 2.707730 3.031088 3.409796 4.029020 17 C 2.495897 3.026211 2.507469 2.767486 3.465917 18 H 2.828225 3.396101 2.758480 2.566880 3.761580 19 H 3.423707 4.029961 3.467422 3.768438 4.316063 20 C 2.493708 3.375882 3.861457 4.546707 4.641023 21 H 3.421873 4.383673 4.665148 5.282362 5.464403 22 H 2.872764 3.247538 3.585345 4.461470 4.155537 23 H 2.666738 3.638974 4.485994 5.162680 5.230292 24 C 2.477723 3.928510 4.307978 4.398263 5.372041 25 H 3.415279 4.760220 4.898529 4.999684 5.945231 26 H 2.809909 4.338931 5.022095 5.188756 6.046078 27 H 2.665430 4.038031 4.335569 4.155904 5.425886 28 O 1.201764 2.362710 3.512951 3.629148 4.390449 29 H 3.699440 4.352054 5.491477 5.264334 6.211406 30 C 3.925165 4.581182 5.462971 5.027492 6.229488 31 H 4.325065 4.626283 5.407554 4.872627 6.033537 32 O 4.510638 5.002617 4.925415 4.022974 5.741514 33 C 4.730613 4.830136 4.449149 3.407961 5.091721 34 O 4.155697 3.904919 3.535302 2.503776 4.036634 35 O 5.866976 5.906822 5.286677 4.205807 5.833735 36 Na 6.106390 5.547979 4.647068 3.629052 4.751666 37 C 5.269981 6.078138 6.918062 6.425432 7.724625 38 H 5.286826 6.322213 7.206170 6.804943 8.094002 39 H 5.749195 6.525745 7.153893 6.517844 7.971823 40 O 3.069743 3.947691 4.600892 4.131198 5.507691 41 H 3.629333 4.275056 4.538549 3.815945 5.413795 42 H 3.897439 3.507060 2.150525 2.462720 2.504886 43 C 6.372366 7.014368 7.985361 7.532112 8.682462 44 H 6.616014 7.034861 7.937239 7.419369 8.533470 45 H 6.227104 6.855963 7.992319 7.679397 8.656162 46 C 7.713680 8.465641 9.395457 8.901384 10.135515 47 H 8.514640 9.173826 10.166242 9.696756 10.844265 48 H 8.094141 8.835145 9.615738 9.013937 10.368334 49 H 7.779397 8.694391 9.663822 9.232957 10.472391 6 7 8 9 10 6 C 0.000000 7 H 1.093764 0.000000 8 C 3.214457 2.960979 0.000000 9 H 3.729964 3.459978 1.091935 0.000000 10 H 2.889483 2.301873 1.087729 1.761198 0.000000 11 H 4.126839 3.865641 1.091576 1.767942 1.774930 12 C 3.895240 4.334141 2.516028 2.651423 3.483943 13 H 4.197032 4.560791 2.758831 2.444329 3.711092 14 H 4.735723 5.049934 2.720161 2.898776 3.772137 15 H 4.105424 4.772424 3.471917 3.681784 4.342227 16 C 2.578571 2.881805 3.365956 4.371514 3.226584 17 C 1.528084 2.173943 3.858057 4.654156 3.582699 18 H 2.153509 3.067473 4.536523 5.264927 4.454800 19 H 2.174958 2.502892 4.648052 5.461968 4.164689 20 C 3.209914 2.948570 3.316789 4.363799 2.821081 21 H 3.737687 3.461675 4.370115 5.390197 3.765772 22 H 2.877404 2.281685 2.842465 3.773838 2.061209 23 H 4.115152 3.844505 3.389043 4.457382 3.072581 24 C 3.899906 4.329443 4.721581 5.743955 4.686676 25 H 4.173620 4.546779 5.477481 6.499194 5.262230 26 H 4.741462 5.033312 4.932058 5.992242 4.952260 27 H 4.159739 4.810786 5.112468 6.052010 5.252318 28 O 4.059093 4.477131 3.233046 4.098911 3.792584 29 H 6.374322 6.915912 5.225523 5.794825 6.047600 30 C 6.332896 7.023185 5.702680 6.256736 6.493020 31 H 6.476845 7.209017 5.795487 6.172000 6.678514 32 O 5.502734 6.514756 6.520993 7.029609 7.056845 33 C 5.155214 6.210410 6.370248 6.710537 6.908113 34 O 4.525746 5.518927 5.404096 5.613248 6.017810 35 O 5.849315 6.935074 7.433281 7.719745 7.899228 36 Na 5.462125 6.443381 6.899135 6.868621 7.378021 37 C 7.679997 8.394403 7.172800 7.765414 7.923680 38 H 7.786886 8.443792 7.333788 8.045470 7.984614 39 H 7.879505 8.694386 7.762505 8.335663 8.483470 40 O 5.250367 6.010535 5.224661 5.902624 5.852151 41 H 5.190680 6.102275 5.723366 6.305055 6.316253 42 H 1.093070 1.748047 4.176352 4.527314 3.830153 43 C 8.892438 9.551678 7.965433 8.446093 8.814565 44 H 8.983634 9.677402 8.023870 8.376278 8.942658 45 H 8.909880 9.461238 7.620897 8.098794 8.481531 46 C 10.220003 10.902835 9.427956 9.949320 10.238689 47 H 11.069497 11.721432 10.055906 10.510531 10.914729 48 H 10.419298 11.183231 9.924091 10.438246 10.720095 49 H 10.357766 10.997742 9.600713 10.217040 10.337763 11 12 13 14 15 11 H 0.000000 12 C 2.813790 0.000000 13 H 3.216510 1.092354 0.000000 14 H 2.578702 1.090242 1.767828 0.000000 15 H 3.787608 1.090059 1.772665 1.787995 0.000000 16 C 3.640819 3.927993 4.768115 4.301944 4.062290 17 C 4.492263 4.297423 4.918403 4.985882 4.305337 18 H 5.160494 4.375548 5.022980 5.129944 4.108013 19 H 5.249528 5.365130 5.965919 6.016584 5.396964 20 C 3.410941 4.734515 5.473818 4.930448 5.152632 21 H 4.481409 5.755376 6.502284 5.983053 6.086564 22 H 3.122076 4.711844 5.263869 4.985202 5.284056 23 H 3.126141 4.802216 5.602356 4.751359 5.292874 24 C 4.796230 4.835181 5.808062 5.070242 4.718935 25 H 5.628530 5.791850 6.711318 6.100757 5.667580 26 H 4.761225 5.129479 6.158127 5.133790 5.099887 27 H 5.234669 4.671296 5.662277 4.960081 4.315126 28 O 3.059668 2.643726 3.720224 2.554101 2.696647 29 H 4.833903 3.644818 4.583446 3.109283 3.298819 30 C 5.495800 3.855755 4.766574 3.599255 3.208002 31 H 5.683926 3.602715 4.332383 3.419254 2.836012 32 O 6.839807 4.684403 5.369671 5.186451 3.675425 33 C 6.860442 4.456757 4.904649 5.163878 3.434101 34 O 5.949567 3.394115 3.698469 4.201050 2.415101 35 O 8.008266 5.597779 5.921250 6.368967 4.603176 36 Na 7.655769 5.156800 5.038529 6.096751 4.383271 37 C 6.892272 5.390963 6.282293 5.080205 4.712888 38 H 6.984921 5.862831 6.842312 5.520471 5.283041 39 H 7.609594 5.851235 6.693100 5.715173 5.021136 40 O 5.198593 3.631554 4.621348 3.693643 2.932079 41 H 5.902496 3.931326 4.770827 4.267409 3.006849 42 H 5.149154 4.658868 4.817464 5.596899 4.743713 43 C 7.563815 6.106781 6.884492 5.603786 5.522587 44 H 7.694419 5.943722 6.585749 5.485237 5.308303 45 H 7.089148 5.964855 6.747042 5.293316 5.564656 46 C 9.001850 7.615509 8.404586 7.125635 6.994800 47 H 9.573558 8.222980 8.942998 7.650106 7.657944 48 H 9.599656 7.985828 8.751316 7.625512 7.245372 49 H 9.119853 8.003439 8.875836 7.489159 7.438438 16 17 18 19 20 16 C 0.000000 17 C 1.543770 0.000000 18 H 2.155715 1.094554 0.000000 19 H 2.133558 1.093173 1.757543 0.000000 20 C 1.542882 2.564036 3.482338 2.694951 0.000000 21 H 2.137804 2.866673 3.744720 2.572542 1.091975 22 H 2.211979 2.765447 3.815606 2.896523 1.087444 23 H 2.185858 3.506885 4.317120 3.738645 1.091445 24 C 1.529954 2.529798 2.624497 2.818948 2.510894 25 H 2.130055 2.680268 2.788033 2.534010 2.799466 26 H 2.183516 3.488384 3.682206 3.758238 2.680120 27 H 2.178533 2.835053 2.499330 3.302804 3.467432 28 O 2.356644 3.503478 3.619394 4.380626 3.239712 29 H 4.846058 5.855217 5.652175 6.759518 5.744222 30 C 4.956485 5.750070 5.345627 6.657489 6.083623 31 H 5.509750 6.118278 5.668370 7.103859 6.682197 32 O 4.963765 4.877892 3.961286 5.662941 6.486112 33 C 5.261283 4.870648 3.951350 5.708210 6.775120 34 O 4.935593 4.566521 3.847029 5.531362 6.353011 35 O 6.232750 5.612503 4.614649 6.325179 7.750089 36 Na 6.673734 5.852212 5.107522 6.650912 8.024165 37 C 6.096643 6.924453 6.433297 7.731771 7.200990 38 H 5.906990 6.863813 6.433440 7.562630 6.906814 39 H 6.465977 7.093938 6.450904 7.874448 7.708187 40 O 3.839309 4.505806 4.022125 5.367840 5.132086 41 H 4.259754 4.514692 3.785608 5.373586 5.713465 42 H 3.506147 2.149052 2.454019 2.500943 4.168208 43 C 7.360221 8.260614 7.831297 9.112987 8.348698 44 H 7.731761 8.508367 8.042291 9.430706 8.782960 45 H 7.278046 8.323744 8.033169 9.177808 8.097337 46 C 8.561972 9.467678 8.980759 10.248002 9.543705 47 H 9.450693 10.390522 9.938681 11.202085 10.375359 48 H 8.877570 9.642920 9.044767 10.407708 9.978854 49 H 8.484923 9.481829 9.039255 10.180119 9.378931 21 22 23 24 25 21 H 0.000000 22 H 1.761486 0.000000 23 H 1.767974 1.775148 0.000000 24 C 2.638664 3.478312 2.813838 0.000000 25 H 2.489597 3.736644 3.280872 1.091773 0.000000 26 H 2.822049 3.740073 2.549270 1.090489 1.768764 27 H 3.690241 4.345217 3.755851 1.089482 1.777832 28 O 4.096130 3.811195 3.065234 2.630990 3.711167 29 H 6.528129 6.347817 5.364496 4.622521 5.673680 30 C 6.799726 6.716108 5.873638 4.609069 5.596529 31 H 7.474813 7.184621 6.542489 5.381692 6.372480 32 O 6.968854 7.038728 6.813438 4.614216 5.209232 33 C 7.322104 7.142316 7.220669 5.261700 5.832779 34 O 7.042282 6.567650 6.778453 5.276088 5.965123 35 O 8.207640 8.082432 8.290533 6.202808 6.620668 36 Na 8.630639 8.047585 8.629488 7.158539 7.648781 37 C 7.790163 7.951756 6.926918 5.426121 6.299793 38 H 7.387072 7.757943 6.568860 5.027471 5.829256 39 H 8.236922 8.462432 7.564826 5.730963 6.507260 40 O 5.755957 5.810513 5.115513 3.417675 4.351699 41 H 6.280109 6.315962 5.898204 3.904051 4.680297 42 H 4.531043 3.811721 5.135934 4.663467 4.780432 43 C 9.009074 9.045870 7.951098 6.792044 7.710189 44 H 9.516691 9.387675 8.446827 7.326221 8.277799 45 H 8.799081 8.767197 7.577190 6.795475 7.760672 46 C 10.107282 10.318820 9.124216 7.802557 8.623437 47 H 10.983409 11.113344 9.897756 8.761763 9.616069 48 H 10.503712 10.763550 9.661563 8.067544 8.827165 49 H 9.855845 10.225198 8.907782 7.587858 8.343253 26 27 28 29 30 26 H 0.000000 27 H 1.770080 0.000000 28 O 2.609319 2.597442 0.000000 29 H 4.348488 4.151989 2.574401 0.000000 30 C 4.524812 3.907319 2.926358 1.102145 0.000000 31 H 5.425741 4.654767 3.489290 1.765585 1.104424 32 O 5.194378 3.589168 4.259582 4.213439 3.242616 33 C 5.973616 4.353567 4.733373 4.935128 4.055361 34 O 5.963773 4.534264 4.278771 4.672363 3.994379 35 O 6.994225 5.288194 5.959796 6.171522 5.242155 36 Na 7.995744 6.468938 6.467470 6.968621 6.264490 37 C 5.209965 4.651123 4.214201 2.153381 1.537213 38 H 4.660313 4.335626 4.198107 2.490130 2.153640 39 H 5.674997 4.815588 4.819539 3.057877 2.158366 40 O 3.563317 2.605185 2.290705 2.042820 1.400145 41 H 4.323520 2.933394 3.178987 3.077572 2.188143 42 H 5.601014 4.816746 5.022585 7.219715 7.059381 43 C 6.466822 6.098450 5.258999 2.774810 2.563569 44 H 7.115187 6.590300 5.582818 3.095887 2.786946 45 H 6.341485 6.252226 5.065057 2.546847 2.788661 46 C 7.419668 7.078357 6.587338 4.204118 3.934797 47 H 8.338089 8.075695 7.371946 4.881051 4.741884 48 H 7.800743 7.238621 7.033755 4.766926 4.257040 49 H 7.099288 6.932648 6.629408 4.429118 4.260034 31 32 33 34 35 31 H 0.000000 32 O 3.219496 0.000000 33 C 3.738272 1.326729 0.000000 34 O 3.522485 2.253807 1.278068 0.000000 35 O 4.891115 2.233962 1.278090 2.236726 0.000000 36 Na 5.667721 3.996397 2.669742 2.331273 2.341057 37 C 2.163382 3.818756 4.863747 5.116252 5.881157 38 H 3.062479 4.278230 5.448302 5.765295 6.459912 39 H 2.512883 3.303823 4.399352 4.890848 5.254559 40 O 2.074261 2.409688 3.306910 3.367254 4.505476 41 H 2.387910 1.197223 2.152732 2.506129 3.304603 42 H 7.126129 5.761084 5.239427 4.682966 5.708950 43 C 2.778995 5.121344 6.020296 6.146356 7.005234 44 H 2.548555 5.097323 5.802443 5.842354 6.737720 45 H 3.096851 5.776852 6.634204 6.595154 7.714498 46 C 4.209382 6.067808 7.068045 7.382042 7.916713 47 H 4.883623 7.010827 7.930555 8.163637 8.773985 48 H 4.434583 5.805467 6.801666 7.270319 7.506234 49 H 4.774712 6.416902 7.530972 7.894393 8.402362 36 37 38 39 40 36 Na 0.000000 37 C 7.263562 0.000000 38 H 7.962992 1.097253 0.000000 39 H 6.864681 1.097050 1.759923 0.000000 40 O 5.660553 2.451511 2.681515 2.706236 0.000000 41 H 4.669655 3.016674 3.424981 2.822730 1.221191 42 H 5.153893 8.370828 8.522808 8.452106 5.930248 43 C 8.205435 1.532779 2.165409 2.163507 3.809198 44 H 7.751549 2.160124 3.068027 2.515861 4.096224 45 H 8.741443 2.159291 2.512079 3.066088 4.084090 46 C 9.344007 2.559281 2.798282 2.790069 5.010176 47 H 10.075824 3.510512 3.801752 3.794532 5.930117 48 H 9.077090 2.826071 3.160449 2.611938 5.187004 49 H 9.943769 2.827295 2.622119 3.150895 5.179686 41 42 43 44 45 41 H 0.000000 42 H 5.668461 0.000000 43 C 4.374394 9.620020 0.000000 44 H 4.468256 9.656853 1.097003 0.000000 45 H 4.873120 9.725365 1.097057 1.753975 0.000000 46 C 5.475266 10.920857 1.532079 2.158718 2.159610 47 H 6.414354 11.791399 2.183811 2.499517 2.501651 48 H 5.419276 11.032545 2.180197 2.523492 3.077277 49 H 5.762398 11.095514 2.180565 3.076854 2.524017 46 47 48 49 46 C 0.000000 47 H 1.093986 0.000000 48 H 1.094768 1.767360 0.000000 49 H 1.094798 1.767505 1.766843 0.000000 Symmetry turned off by external request. Stoichiometry C14H28NNaO5 Framework group C1[X(C14H28NNaO5)] Deg. of freedom 141 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2721821 0.1908860 0.1383846 Standard basis: 6-311+G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 638 basis functions, 994 primitive gaussians, 659 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1942.8507979523 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 49. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 638 RedAO= T NBF= 638 NBsUse= 638 1.00D-06 NBFU= 638 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 7.60D-03 ExpMax= 3.62D+04 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not 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. Error on total polarization charges = 0.02160 SCF Done: E(RB3LYP) = -1143.85847742 A.U. after 11 cycles Convg = 0.5244D-08 -V/T = 2.0042 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000001867 -0.000004813 0.000002112 2 6 0.000009249 -0.000002394 0.000000170 3 6 0.000000410 0.000003044 -0.000003701 4 1 0.000004296 -0.000013705 -0.000008562 5 1 0.000000397 0.000001698 -0.000000425 6 6 -0.000005298 -0.000000653 -0.000000588 7 1 0.000003794 0.000002211 -0.000004218 8 6 0.000001309 -0.000000666 -0.000002798 9 1 0.000000633 -0.000001189 -0.000001391 10 1 -0.000001119 0.000000544 0.000000204 11 1 0.000001077 -0.000000705 -0.000000780 12 6 0.000000182 -0.000002904 0.000000382 13 1 0.000001473 -0.000000342 0.000000627 14 1 -0.000000072 -0.000000845 0.000001159 15 1 -0.000001954 0.000003781 -0.000004264 16 6 0.000002413 0.000004657 -0.000004292 17 6 0.000000747 0.000001706 0.000004957 18 1 -0.000000591 -0.000001262 -0.000003259 19 1 0.000000078 0.000000880 -0.000001241 20 6 0.000004391 0.000003262 -0.000002648 21 1 0.000000386 0.000001497 -0.000002145 22 1 0.000000206 -0.000001640 -0.000001321 23 1 0.000002300 -0.000002834 -0.000003268 24 6 -0.000003690 0.000002963 -0.000004245 25 1 -0.000000917 -0.000002346 -0.000000826 26 1 -0.000002428 0.000003746 0.000002058 27 1 -0.000001166 0.000005236 0.000005509 28 8 0.000002823 0.000006378 -0.000002495 29 1 0.000001935 -0.000000225 0.000007854 30 6 0.000003874 -0.000003422 0.000002877 31 1 -0.000002131 0.000002845 -0.000005763 32 8 -0.000031120 0.000035188 0.000026530 33 6 0.000002554 -0.000004923 -0.000000963 34 8 -0.000007336 0.000018204 0.000005276 35 8 -0.000012009 0.000007390 0.000000533 36 11 0.000003219 -0.000003851 -0.000000588 37 6 0.000001849 -0.000005547 -0.000009968 38 1 -0.000011654 0.000008530 -0.000002074 39 1 -0.000011242 0.000000070 -0.000002971 40 8 -0.000025175 0.000013057 0.000025908 41 1 0.000066942 -0.000059251 -0.000041551 42 1 -0.000000561 0.000001803 -0.000000146 43 6 -0.000028979 0.000007404 0.000013560 44 1 0.000007221 -0.000019063 -0.000005039 45 1 0.000005937 0.000011482 0.000002939 46 6 0.000021007 -0.000006960 0.000009764 47 1 0.000003530 -0.000005698 -0.000000058 48 1 -0.000002705 -0.000007325 0.000006355 49 1 -0.000002221 0.000004987 0.000002812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066942 RMS 0.000011302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000052484 RMS 0.000007660 Search for a saddle point. Step number 8 out of a maximum of 275 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 Eigenvalues --- -0.02160 0.00100 0.00137 0.00177 0.00184 Eigenvalues --- 0.00217 0.00232 0.00256 0.00278 0.00303 Eigenvalues --- 0.00323 0.00358 0.00418 0.00438 0.00535 Eigenvalues --- 0.00560 0.00623 0.00809 0.01065 0.01504 Eigenvalues --- 0.01538 0.01559 0.01834 0.02201 0.02318 Eigenvalues --- 0.03178 0.03556 0.03638 0.03795 0.03901 Eigenvalues --- 0.03940 0.03970 0.03991 0.03996 0.04120 Eigenvalues --- 0.04247 0.04278 0.04435 0.04445 0.04494 Eigenvalues --- 0.04553 0.04650 0.04673 0.04684 0.04694 Eigenvalues --- 0.04738 0.04771 0.04931 0.05549 0.05667 Eigenvalues --- 0.05826 0.06309 0.06410 0.06429 0.06655 Eigenvalues --- 0.07062 0.07152 0.07393 0.07839 0.08220 Eigenvalues --- 0.08610 0.08693 0.09503 0.09842 0.10449 Eigenvalues --- 0.10631 0.11502 0.11799 0.12003 0.12500 Eigenvalues --- 0.12533 0.12640 0.13324 0.13757 0.13920 Eigenvalues --- 0.14003 0.14302 0.14630 0.14848 0.15090 Eigenvalues --- 0.15198 0.15366 0.15658 0.16022 0.16491 Eigenvalues --- 0.16786 0.16972 0.17069 0.17483 0.18447 Eigenvalues --- 0.20792 0.21293 0.22693 0.22930 0.23473 Eigenvalues --- 0.25211 0.26059 0.26147 0.26267 0.26416 Eigenvalues --- 0.26675 0.26953 0.27804 0.28545 0.29615 Eigenvalues --- 0.30133 0.30182 0.30286 0.31237 0.31827 Eigenvalues --- 0.32609 0.32820 0.32907 0.33066 0.33449 Eigenvalues --- 0.33571 0.33621 0.33648 0.33692 0.33784 Eigenvalues --- 0.33870 0.33925 0.33973 0.34126 0.34192 Eigenvalues --- 0.34362 0.34727 0.34874 0.35523 0.36566 Eigenvalues --- 0.37367 0.37517 0.37830 0.37887 0.38247 Eigenvalues --- 0.38414 0.39295 0.40727 0.46790 0.63614 Eigenvalues --- 0.763571000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R51 R42 R36 R35 R41 1 0.68758 -0.65336 -0.19716 -0.11273 0.07534 A64 A75 R21 A67 A66 1 -0.07440 0.07225 -0.05988 0.05971 -0.04910 RFO step: Lambda0=5.118662707D-09 Lambda=-5.79498925D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00269959 RMS(Int)= 0.00000195 Iteration 2 RMS(Cart)= 0.00000638 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90856 -0.00001 0.00000 -0.00001 -0.00001 2.90855 R2 2.90643 -0.00002 0.00000 0.00002 0.00002 2.90645 R3 2.27100 -0.00001 0.00000 0.00001 0.00001 2.27102 R4 2.91730 0.00000 0.00000 -0.00003 -0.00003 2.91727 R5 2.91777 0.00000 0.00000 0.00000 0.00000 2.91776 R6 2.88879 0.00000 0.00000 0.00003 0.00003 2.88882 R7 2.06786 0.00000 0.00000 -0.00002 -0.00002 2.06783 R8 2.06656 0.00000 0.00000 -0.00001 -0.00001 2.06654 R9 2.88735 0.00000 0.00000 -0.00003 -0.00003 2.88732 R10 4.73145 0.00001 0.00000 0.00684 0.00684 4.73829 R11 2.06691 0.00000 0.00000 0.00000 0.00000 2.06692 R12 2.88766 0.00000 0.00000 0.00000 0.00000 2.88765 R13 2.06560 0.00000 0.00000 0.00000 0.00000 2.06560 R14 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R15 2.05551 0.00000 0.00000 0.00000 0.00000 2.05551 R16 2.06278 0.00000 0.00000 0.00000 0.00000 2.06278 R17 2.06425 0.00000 0.00000 0.00001 0.00001 2.06425 R18 2.06026 0.00000 0.00000 0.00000 0.00000 2.06026 R19 2.05991 0.00001 0.00000 0.00003 0.00003 2.05995 R20 4.56388 0.00000 0.00000 -0.00165 -0.00165 4.56223 R21 5.54083 0.00001 0.00000 -0.00034 -0.00034 5.54048 R22 2.91730 0.00000 0.00000 -0.00006 -0.00006 2.91724 R23 2.91562 0.00000 0.00000 0.00000 0.00000 2.91562 R24 2.89119 0.00000 0.00000 0.00002 0.00002 2.89121 R25 2.06841 0.00000 0.00000 0.00001 0.00001 2.06841 R26 2.06580 0.00000 0.00000 0.00000 0.00000 2.06580 R27 2.06353 0.00000 0.00000 0.00000 0.00000 2.06354 R28 2.05497 0.00000 0.00000 0.00001 0.00001 2.05499 R29 2.06253 0.00000 0.00000 0.00000 0.00000 2.06254 R30 2.06315 0.00000 0.00000 0.00000 0.00000 2.06315 R31 2.06073 0.00000 0.00000 -0.00002 -0.00002 2.06071 R32 2.05882 0.00001 0.00000 0.00002 0.00002 2.05884 R33 4.92309 0.00001 0.00000 0.00199 0.00199 4.92507 R34 4.86491 0.00000 0.00000 -0.00279 -0.00279 4.86212 R35 5.53001 -0.00001 0.00000 -0.00126 -0.00126 5.52875 R36 4.32880 0.00000 0.00000 -0.00046 -0.00046 4.32834 R37 2.08275 0.00000 0.00000 0.00001 0.00001 2.08276 R38 2.08706 0.00000 0.00000 -0.00002 -0.00002 2.08704 R39 2.90491 0.00002 0.00000 0.00002 0.00002 2.90493 R40 2.64589 0.00001 0.00000 -0.00001 -0.00001 2.64588 R41 2.50715 0.00000 0.00000 0.00001 0.00001 2.50717 R42 2.26242 0.00001 0.00000 0.00001 0.00001 2.26244 R43 2.41520 0.00000 0.00000 -0.00001 -0.00001 2.41519 R44 2.41524 0.00000 0.00000 -0.00002 -0.00002 2.41523 R45 5.04508 0.00000 0.00000 0.00014 0.00014 5.04522 R46 4.40547 0.00000 0.00000 -0.00002 -0.00002 4.40544 R47 4.42396 0.00000 0.00000 0.00030 0.00030 4.42425 R48 2.07351 0.00000 0.00000 0.00000 0.00000 2.07351 R49 2.07312 0.00000 0.00000 0.00001 0.00001 2.07313 R50 2.89653 0.00000 0.00000 0.00005 0.00005 2.89658 R51 2.30772 0.00000 0.00000 0.00003 0.00003 2.30774 R52 2.07304 -0.00001 0.00000 -0.00003 -0.00003 2.07301 R53 2.07314 -0.00001 0.00000 -0.00004 -0.00004 2.07310 R54 2.89521 -0.00002 0.00000 -0.00012 -0.00012 2.89509 R55 2.06733 -0.00001 0.00000 -0.00001 -0.00001 2.06732 R56 2.06881 -0.00001 0.00000 -0.00002 -0.00002 2.06879 R57 2.06887 0.00000 0.00000 0.00000 0.00000 2.06887 A1 2.15149 0.00001 0.00000 0.00011 0.00011 2.15160 A2 2.06945 0.00000 0.00000 -0.00006 -0.00006 2.06938 A3 2.06211 -0.00001 0.00000 -0.00004 -0.00004 2.06207 A4 1.89298 0.00000 0.00000 0.00009 0.00009 1.89307 A5 1.87430 0.00000 0.00000 -0.00014 -0.00014 1.87416 A6 1.88250 -0.00001 0.00000 -0.00002 -0.00002 1.88248 A7 1.96269 0.00000 0.00000 0.00004 0.00004 1.96273 A8 1.92989 0.00000 0.00000 0.00000 0.00000 1.92989 A9 1.91873 0.00000 0.00000 0.00002 0.00002 1.91875 A10 1.88113 0.00000 0.00000 0.00001 0.00001 1.88114 A11 1.86202 0.00000 0.00000 0.00004 0.00004 1.86207 A12 1.99251 0.00000 0.00000 0.00005 0.00005 1.99256 A13 1.87234 0.00000 0.00000 -0.00002 -0.00002 1.87232 A14 1.91682 -0.00001 0.00000 -0.00016 -0.00016 1.91666 A15 1.93418 0.00000 0.00000 0.00007 0.00007 1.93425 A16 1.94102 0.00001 0.00000 0.00007 0.00007 1.94109 A17 1.92459 -0.00001 0.00000 -0.00010 -0.00010 1.92449 A18 1.90492 0.00000 0.00000 -0.00003 -0.00003 1.90489 A19 1.93627 0.00001 0.00000 0.00006 0.00006 1.93633 A20 1.85243 0.00000 0.00000 -0.00001 -0.00001 1.85241 A21 1.90272 0.00000 0.00000 0.00001 0.00001 1.90273 A22 1.86876 0.00000 0.00000 0.00004 0.00004 1.86880 A23 1.97992 0.00000 0.00000 -0.00001 -0.00001 1.97991 A24 1.93957 0.00000 0.00000 -0.00005 -0.00005 1.93952 A25 1.88154 0.00000 0.00000 0.00003 0.00003 1.88157 A26 1.88721 0.00000 0.00000 0.00001 0.00001 1.88722 A27 1.90355 0.00000 0.00000 -0.00002 -0.00002 1.90353 A28 1.87038 0.00000 0.00000 -0.00001 -0.00001 1.87037 A29 1.95216 0.00000 0.00000 0.00000 0.00000 1.95215 A30 1.93196 -0.00001 0.00000 0.00002 0.00002 1.93198 A31 1.88819 0.00000 0.00000 0.00001 0.00001 1.88820 A32 1.89600 0.00000 0.00000 0.00004 0.00004 1.89604 A33 1.92306 0.00000 0.00000 -0.00005 -0.00005 1.92301 A34 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0.00001 0.00000 0.00062 0.00062 2.97814 D75 -1.15537 0.00001 0.00000 0.00058 0.00058 -1.15479 D76 3.00205 0.00000 0.00000 0.00044 0.00044 3.00250 D77 -1.20932 0.00000 0.00000 0.00051 0.00051 -1.20881 D78 0.91467 -0.00001 0.00000 0.00042 0.00042 0.91509 D79 0.94034 0.00000 0.00000 0.00032 0.00032 0.94066 D80 3.01215 0.00000 0.00000 0.00039 0.00039 3.01254 D81 -1.14705 0.00000 0.00000 0.00030 0.00030 -1.14675 D82 -1.23283 0.00000 0.00000 0.00034 0.00034 -1.23249 D83 0.83899 0.00001 0.00000 0.00041 0.00041 0.83939 D84 2.96297 0.00000 0.00000 0.00032 0.00032 2.96329 D85 -1.11878 0.00000 0.00000 -0.00066 -0.00066 -1.11944 D86 -3.13848 -0.00001 0.00000 -0.00082 -0.00082 -3.13930 D87 1.01212 0.00000 0.00000 -0.00067 -0.00067 1.01145 D88 -3.12791 0.00000 0.00000 -0.00054 -0.00054 -3.12845 D89 1.13558 0.00000 0.00000 -0.00070 -0.00070 1.13488 D90 -0.99701 0.00000 0.00000 -0.00054 -0.00054 -0.99755 D91 0.98736 0.00001 0.00000 -0.00045 -0.00045 0.98691 D92 -1.03233 0.00000 0.00000 -0.00061 -0.00061 -1.03295 D93 3.11827 0.00001 0.00000 -0.00046 -0.00046 3.11781 D94 -2.71095 0.00001 0.00000 0.00251 0.00251 -2.70844 D95 -0.67207 0.00000 0.00000 0.00240 0.00240 -0.66967 D96 1.47254 -0.00001 0.00000 0.00231 0.00231 1.47485 D97 -0.05476 -0.00002 0.00000 -0.00023 -0.00023 -0.05499 D98 3.08422 0.00002 0.00000 -0.00012 -0.00012 3.08410 D99 -2.95259 -0.00001 0.00000 -0.01052 -0.01052 -2.96311 D100 1.00724 -0.00001 0.00000 -0.00171 -0.00171 1.00554 D101 -1.01344 0.00000 0.00000 -0.00153 -0.00153 -1.01497 D102 3.13818 -0.00001 0.00000 -0.00164 -0.00164 3.13654 D103 3.12624 0.00000 0.00000 -0.00155 -0.00155 3.12470 D104 1.10556 0.00001 0.00000 -0.00137 -0.00137 1.10419 D105 -1.02601 0.00000 0.00000 -0.00148 -0.00148 -1.02749 D106 -1.11848 -0.00001 0.00000 -0.00163 -0.00163 -1.12011 D107 -3.13917 0.00000 0.00000 -0.00145 -0.00145 -3.14062 D108 1.01246 0.00000 0.00000 -0.00157 -0.00157 1.01089 D109 -1.80305 0.00001 0.00000 0.01237 0.01237 -1.79069 D110 -3.14041 0.00000 0.00000 -0.00070 -0.00070 -3.14111 D111 -1.04424 0.00000 0.00000 -0.00069 -0.00069 -1.04493 D112 1.04603 0.00000 0.00000 -0.00070 -0.00070 1.04533 D113 -1.00887 0.00000 0.00000 -0.00074 -0.00074 -1.00961 D114 1.08730 0.00000 0.00000 -0.00073 -0.00073 1.08657 D115 -3.10561 0.00000 0.00000 -0.00074 -0.00074 -3.10635 D116 1.01192 0.00000 0.00000 -0.00075 -0.00075 1.01117 D117 3.10810 0.00000 0.00000 -0.00074 -0.00074 3.10736 D118 -1.08482 0.00000 0.00000 -0.00075 -0.00075 -1.08557 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.010363 0.001800 NO RMS Displacement 0.002701 0.001200 NO Predicted change in Energy=-2.871902D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.007925 -1.696741 0.037601 2 6 0 -1.227021 -1.555342 1.356370 3 6 0 0.123143 -0.870603 1.054104 4 1 0 -0.071873 0.192817 0.885310 5 1 0 0.725948 -0.949961 1.963070 6 6 0 0.867561 -1.457296 -0.144282 7 1 0 1.170792 -2.490918 0.045451 8 6 0 -1.051214 -2.972887 1.942576 9 1 0 -0.663828 -2.854711 2.956623 10 1 0 -0.346050 -3.586673 1.386546 11 1 0 -2.007900 -3.495019 2.003140 12 6 0 -2.063175 -0.698275 2.306738 13 1 0 -1.478283 -0.564925 3.219625 14 1 0 -3.002028 -1.184814 2.572178 15 1 0 -2.257584 0.281969 1.871313 16 6 0 -1.350185 -2.096656 -1.293932 17 6 0 0.004031 -1.363402 -1.401473 18 1 0 -0.190549 -0.310459 -1.628420 19 1 0 0.522853 -1.784421 -2.266686 20 6 0 -1.188747 -3.631019 -1.306180 21 1 0 -0.911368 -3.918740 -2.322393 22 1 0 -0.411308 -3.987898 -0.634781 23 1 0 -2.129783 -4.125112 -1.058025 24 6 0 -2.289491 -1.670392 -2.423885 25 1 0 -1.760099 -1.823804 -3.366315 26 1 0 -3.199949 -2.270324 -2.441090 27 1 0 -2.567215 -0.620566 -2.335992 28 8 0 -3.187549 -1.467111 0.040790 29 1 0 -5.318394 -0.211089 0.749197 30 6 0 -5.038375 0.777491 0.350403 31 1 0 -4.782642 1.402800 1.224085 32 8 0 -2.712430 2.663706 -0.889477 33 6 0 -1.695488 3.023630 -0.117137 34 8 0 -1.396717 2.321503 0.908142 35 8 0 -1.041059 4.074493 -0.434791 36 11 0 0.365968 3.762212 1.410214 37 6 0 -6.268035 1.379665 -0.348434 38 1 0 -6.525631 0.747158 -1.207238 39 1 0 -6.000720 2.364111 -0.752083 40 8 0 -3.940200 0.626203 -0.504887 41 1 0 -3.273172 1.643871 -0.608651 42 1 0 1.790819 -0.894208 -0.303431 43 6 0 -7.482612 1.515987 0.576612 44 1 0 -7.212849 2.134948 1.441190 45 1 0 -7.744550 0.529119 0.977819 46 6 0 -8.706203 2.122602 -0.117591 47 1 0 -9.554227 2.206744 0.568388 48 1 0 -8.486174 3.124786 -0.499312 49 1 0 -9.023838 1.507745 -0.965907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.539141 0.000000 3 C 2.501446 1.543753 0.000000 4 H 2.835020 2.147632 1.094250 0.000000 5 H 3.426248 2.132759 1.093568 1.761825 0.000000 6 C 2.891166 2.578535 1.527905 2.159969 2.172182 7 H 3.276435 2.888481 2.177239 3.074413 2.499940 8 C 2.484506 1.544014 2.566728 3.478304 2.692759 9 H 3.415872 2.136904 2.859298 3.732046 2.558651 10 H 2.855402 2.214346 2.776273 3.822427 2.904102 11 H 2.664046 2.188706 3.511349 4.312526 3.735352 12 C 2.479712 1.528698 2.525624 2.603802 2.821464 13 H 3.418597 2.125036 2.710625 2.828637 2.566285 14 H 2.770269 2.183147 3.488549 3.650918 3.784703 15 H 2.709266 2.168625 2.768413 2.399475 3.229169 16 C 1.538029 2.707820 3.031035 3.409526 4.029057 17 C 2.496000 3.026223 2.507369 2.767121 3.465870 18 H 2.828474 3.396024 2.758278 2.566361 3.761347 19 H 3.423780 4.030021 3.467344 3.768056 4.316064 20 C 2.493638 3.376251 3.861592 4.546621 4.641350 21 H 3.421884 4.383901 4.664985 5.281952 5.464399 22 H 2.872400 3.247675 3.585456 4.461420 4.155868 23 H 2.666876 3.639780 4.486489 5.162950 5.231041 24 C 2.477678 3.928410 4.307769 4.397744 5.371897 25 H 3.415291 4.760252 4.898500 4.999319 5.945283 26 H 2.809596 4.338703 5.021806 5.188146 6.045879 27 H 2.665503 4.037754 4.335123 4.155131 5.425437 28 O 1.201771 2.362669 3.513305 3.629878 4.390680 29 H 3.697666 4.349139 5.489832 5.263806 6.209146 30 C 3.924703 4.580447 5.463760 5.029325 6.229944 31 H 4.325963 4.627153 5.409619 4.875467 6.035408 32 O 4.513236 5.005060 4.930448 4.028362 5.746134 33 C 4.733230 4.832977 4.454692 3.413874 5.097063 34 O 4.156645 3.906357 3.538477 2.507397 4.039933 35 O 5.870701 5.910827 5.293973 4.213004 5.840992 36 Na 6.108977 5.551296 4.652822 3.634255 4.758131 37 C 5.268950 6.077207 6.919392 6.428310 7.725673 38 H 5.285068 6.320511 7.206734 6.807133 8.094225 39 H 5.749481 6.526552 7.157331 6.522791 7.975161 40 O 3.069861 3.947752 4.602351 4.133331 5.508906 41 H 3.630176 4.275862 4.541177 3.819135 5.416149 42 H 3.897541 3.507050 2.150489 2.462591 2.504813 43 C 6.370585 7.012382 7.985695 7.534264 8.682375 44 H 6.613859 7.032465 7.937251 7.421214 8.533084 45 H 6.224735 6.853208 7.991598 7.680602 8.654926 46 C 7.712224 8.463923 9.396249 8.904019 10.135841 47 H 8.512673 9.171508 10.166488 9.699041 10.843981 48 H 8.093399 8.834164 9.617514 9.017433 10.369672 49 H 7.778097 8.692860 9.664587 9.235460 10.472705 6 7 8 9 10 6 C 0.000000 7 H 1.093765 0.000000 8 C 3.214606 2.961197 0.000000 9 H 3.730085 3.460217 1.091936 0.000000 10 H 2.889729 2.302178 1.087731 1.761220 0.000000 11 H 4.126986 3.865857 1.091577 1.767953 1.774918 12 C 3.895231 4.334228 2.516056 2.651554 3.483980 13 H 4.197044 4.560969 2.758899 2.444510 3.711212 14 H 4.735728 5.050019 2.720162 2.898885 3.772118 15 H 4.105386 4.772466 3.471958 3.681944 4.342274 16 C 2.578542 2.881791 3.366326 4.371836 3.226980 17 C 1.528081 2.173986 3.858322 4.654357 3.583090 18 H 2.153485 3.067490 4.536660 5.264963 4.455084 19 H 2.174956 2.502986 4.648443 5.462297 4.165238 20 C 3.209904 2.948587 3.317600 4.364595 2.821857 21 H 3.737308 3.461323 4.370830 5.390867 3.766441 22 H 2.877506 2.281821 2.842973 3.774395 2.061795 23 H 4.115366 3.844742 3.390360 4.458738 3.073686 24 C 3.899870 4.329486 4.721844 5.744150 4.687054 25 H 4.173779 4.547012 5.477886 6.499549 5.262787 26 H 4.741411 5.033381 4.932260 5.992389 4.952606 27 H 4.159495 4.810633 5.112516 6.051947 5.252490 28 O 4.059344 4.476979 3.232349 4.098376 3.791796 29 H 6.373177 6.913929 5.221160 5.790203 6.043590 30 C 6.333962 7.023479 5.700684 6.254753 6.491335 31 H 6.478995 7.210659 5.795379 6.171929 6.678666 32 O 5.509474 6.521016 6.523139 7.031513 7.060259 33 C 5.162234 6.217093 6.373047 6.713212 6.912174 34 O 4.529224 5.522294 5.405552 5.614854 6.019910 35 O 5.859003 6.944605 7.437576 7.723850 7.905300 36 Na 5.469124 6.450733 6.903142 6.872810 7.383335 37 C 7.681586 8.394803 7.169983 7.762762 7.921147 38 H 7.787733 8.443299 7.330028 8.041887 7.981042 39 H 7.883264 8.697008 7.761594 8.335047 8.482974 40 O 5.252197 6.011785 5.223960 5.901984 5.851816 41 H 5.194087 6.105173 5.723662 6.305322 6.317233 42 H 1.093070 1.748037 4.176435 4.527341 3.830352 43 C 8.893003 9.550855 7.961076 8.441757 8.810428 44 H 8.983928 9.676371 8.019171 8.371553 8.938280 45 H 8.909176 9.459031 7.615481 8.093368 8.476120 46 C 10.221220 10.902577 9.423755 9.945061 10.234765 47 H 11.070084 11.720390 10.050781 10.505294 10.909793 48 H 10.421799 11.184360 9.920840 10.434892 10.717358 49 H 10.358876 10.997392 9.596774 10.213081 10.333979 11 12 13 14 15 11 H 0.000000 12 C 2.813718 0.000000 13 H 3.216486 1.092357 0.000000 14 H 2.578593 1.090241 1.767838 0.000000 15 H 3.787527 1.090077 1.772705 1.787977 0.000000 16 C 3.641248 3.927932 4.768103 4.301958 4.062019 17 C 4.492554 4.297274 4.918269 4.985799 4.305029 18 H 5.160661 4.375226 5.022605 5.129711 4.107522 19 H 5.249978 5.365022 5.965847 6.016554 5.396650 20 C 3.411906 4.734849 5.474274 4.930879 5.152703 21 H 4.482427 5.755599 6.502572 5.983481 6.086495 22 H 3.122605 4.711986 5.264183 4.985348 5.284032 23 H 3.127715 4.803049 5.603363 4.752319 5.293365 24 C 4.796572 4.834773 5.807695 5.069925 4.718205 25 H 5.628980 5.791564 6.711096 6.100525 5.666967 26 H 4.761516 5.128886 6.157614 5.133260 5.098928 27 H 5.234824 4.670657 5.661603 4.959594 4.314146 28 O 3.058561 2.643833 3.720286 2.553828 2.697208 29 H 4.828658 3.641393 4.579811 3.104344 3.297091 30 C 5.492691 3.854471 4.765372 3.596336 3.208038 31 H 5.682847 3.603076 4.332771 3.418140 2.837443 32 O 6.840576 4.684041 5.369534 5.184402 3.674441 33 C 6.861922 4.456786 4.904986 5.162409 3.433161 34 O 5.950167 3.394008 3.698793 4.200035 2.414226 35 O 8.010980 5.598215 5.922003 6.367698 4.602313 36 Na 7.658604 5.157560 5.039776 6.096443 4.382662 37 C 6.887757 5.389678 6.281258 5.076744 4.713378 38 H 6.979433 5.860958 6.840644 5.516546 5.283002 39 H 7.606791 5.851398 6.693740 5.712944 5.022807 40 O 5.196965 3.630799 4.620802 3.691649 2.931896 41 H 5.901741 3.930551 4.770336 4.265284 3.006063 42 H 5.149248 4.658825 4.817405 5.596872 4.743677 43 C 7.557621 6.104637 6.882418 5.599307 5.522678 44 H 7.687900 5.940999 6.583114 5.480051 5.307842 45 H 7.081958 5.962428 6.744534 5.288768 5.564730 46 C 8.995689 7.613445 8.402538 7.121199 6.994881 47 H 9.566382 8.220515 8.940474 7.645205 7.657897 48 H 9.594379 7.984024 8.749571 7.621191 7.245468 49 H 9.114070 8.001723 8.874122 7.485327 7.438719 16 17 18 19 20 16 C 0.000000 17 C 1.543738 0.000000 18 H 2.155722 1.094558 0.000000 19 H 2.133545 1.093173 1.757524 0.000000 20 C 1.542882 2.563959 3.482292 2.694823 0.000000 21 H 2.137823 2.866322 3.744446 2.572045 1.091976 22 H 2.211960 2.765556 3.815706 2.896737 1.087452 23 H 2.185877 3.506872 4.317123 3.738472 1.091447 24 C 1.529964 2.529785 2.624451 2.819041 2.510968 25 H 2.130082 2.680434 2.788186 2.534286 2.799398 26 H 2.183519 3.488380 3.682118 3.758427 2.680381 27 H 2.178507 2.834861 2.499073 3.302709 3.467494 28 O 2.356632 3.503864 3.620237 4.380892 3.239141 29 H 4.845247 5.855033 5.653117 6.759519 5.742341 30 C 4.956541 5.751378 5.347971 6.658814 6.082669 31 H 5.510749 6.120267 5.670923 7.105782 6.682638 32 O 4.967930 4.884557 3.968825 5.670061 6.489900 33 C 5.265112 4.876878 3.957899 5.714801 6.779009 34 O 4.936742 4.568910 3.849183 5.533795 6.354446 35 O 6.238330 5.621156 4.623410 6.334709 7.756033 36 Na 6.677119 5.857346 5.111717 6.656526 8.028437 37 C 6.096230 6.926191 6.436670 7.733518 7.198847 38 H 5.905932 6.865033 6.436553 7.563892 6.903663 39 H 6.466801 7.097400 6.455957 7.877902 7.707379 40 O 3.839886 4.507699 4.024866 5.369719 5.131910 41 H 4.261340 4.517998 3.789709 5.376994 5.714528 42 H 3.506121 2.149059 2.454013 2.500917 4.168148 43 C 7.359129 8.261569 7.834045 9.113974 8.345617 44 H 7.730342 8.508968 8.044577 9.431377 8.779762 45 H 7.276225 8.323652 8.034943 9.177649 8.093328 46 C 8.561361 9.469359 8.984362 10.249825 9.540914 47 H 9.449539 10.391660 9.941868 11.203329 10.371824 48 H 8.877906 9.645792 9.049486 10.410884 9.977193 49 H 8.484353 9.483439 9.042775 10.181832 9.376104 21 22 23 24 25 21 H 0.000000 22 H 1.761499 0.000000 23 H 1.767979 1.775139 0.000000 24 C 2.639052 3.478405 2.813668 0.000000 25 H 2.489754 3.736820 3.280379 1.091772 0.000000 26 H 2.822936 3.740231 2.549189 1.090480 1.768782 27 H 3.690525 4.345225 3.755847 1.089491 1.777860 28 O 4.095866 3.810285 3.064511 2.631056 3.711228 29 H 6.527114 6.345011 5.362170 4.623015 5.674483 30 C 6.799310 6.714854 5.871890 4.609248 5.597127 31 H 7.475497 7.184954 6.542438 5.382193 6.373266 32 O 6.973210 7.043000 6.815858 4.617108 5.213387 33 C 7.326289 7.146929 7.223461 5.263817 5.836005 34 O 7.043618 6.569640 6.779531 5.275857 5.965450 35 O 8.214113 8.089421 8.295014 6.206350 6.625765 36 Na 8.634870 8.052972 8.633125 7.159956 7.651076 37 C 7.788677 7.949464 6.923238 5.425786 6.300104 38 H 7.384723 7.754573 6.563899 5.026894 5.829387 39 H 8.236601 8.461873 7.562260 5.731087 6.508126 40 O 5.756184 5.810325 5.114544 3.417856 4.352373 41 H 6.281534 6.317259 5.898341 3.904745 4.681759 42 H 4.530543 3.811833 5.136075 4.663445 4.780631 43 C 9.006761 9.042321 7.946497 6.791502 7.710255 44 H 9.514219 9.384021 8.442274 7.325221 8.277458 45 H 8.795864 8.762440 7.571799 6.794638 7.760245 46 C 10.105366 10.315570 9.119630 7.802563 8.624192 47 H 10.980764 11.109193 9.892421 8.761408 9.616425 48 H 10.502979 10.761602 9.657996 8.068246 8.828836 49 H 9.853881 10.221908 8.903121 7.587996 8.344045 26 27 28 29 30 26 H 0.000000 27 H 1.770056 0.000000 28 O 2.608646 2.598181 0.000000 29 H 4.348125 4.153919 2.572923 0.000000 30 C 4.523430 3.908697 2.925689 1.102151 0.000000 31 H 5.424967 4.655778 3.490115 1.765555 1.104414 32 O 5.195173 3.591647 4.260843 4.211976 3.241162 33 C 5.974120 4.354697 4.734760 4.933497 4.054458 34 O 5.962706 4.533237 4.279366 4.671063 3.994586 35 O 6.995909 5.290302 5.961793 6.169574 5.240734 36 Na 7.996236 6.468876 6.469052 6.966781 6.264078 37 C 5.207185 4.652674 4.212485 2.153395 1.537222 38 H 4.657011 4.337489 4.195635 2.490642 2.153857 39 H 5.672306 4.817262 4.818801 3.057951 2.158459 40 O 3.561842 2.606236 2.290461 2.042842 1.400142 41 H 4.322512 2.934238 3.179200 3.076940 2.187771 42 H 5.600986 4.816498 5.023033 7.219113 7.061160 43 C 6.464045 6.099938 5.256762 2.774242 2.563366 44 H 7.112094 6.591045 5.580232 3.093817 2.785829 45 H 6.338708 6.253632 5.062531 2.546843 2.789036 46 C 7.417229 7.080497 6.585337 4.204127 3.934629 47 H 8.335343 8.077588 7.369543 4.880665 4.741646 48 H 7.798839 7.241210 7.032259 4.766725 4.256657 49 H 7.097017 6.935042 6.627630 4.430157 4.260265 31 32 33 34 35 31 H 0.000000 32 O 3.216024 0.000000 33 C 3.735839 1.326735 0.000000 34 O 3.522545 2.253805 1.278063 0.000000 35 O 4.887664 2.233952 1.278082 2.236724 0.000000 36 Na 5.666538 3.996477 2.669814 2.331261 2.341215 37 C 2.163272 3.818877 4.864598 5.118182 5.881398 38 H 3.062550 4.279560 5.449856 5.767075 6.461298 39 H 2.512583 3.304767 4.401493 4.894384 5.255884 40 O 2.074164 2.409719 3.307074 3.367491 4.505623 41 H 2.386533 1.197229 2.152768 2.506178 3.304615 42 H 7.128811 5.769008 5.247714 4.687121 5.720558 43 C 2.778826 5.120676 6.020389 6.147917 7.004463 44 H 2.547367 5.095622 5.801673 5.843486 6.735884 45 H 3.097881 5.776287 6.634205 6.596399 7.713750 46 C 4.208627 6.067448 7.068379 7.383784 7.916119 47 H 4.883062 7.010305 7.930765 8.165389 8.773192 48 H 4.433000 5.805252 6.802184 7.272317 7.505721 49 H 4.774392 6.416850 7.531470 7.896026 8.402086 36 37 38 39 40 36 Na 0.000000 37 C 7.264941 0.000000 38 H 7.964656 1.097253 0.000000 39 H 6.867672 1.097053 1.759897 0.000000 40 O 5.660852 2.451734 2.681862 2.706875 0.000000 41 H 4.669746 3.017735 3.426499 2.824684 1.221205 42 H 5.162270 8.373629 8.524923 8.457306 5.932690 43 C 8.206134 1.532805 2.165418 2.163504 3.809205 44 H 7.751606 2.160065 3.067964 2.516390 4.095578 45 H 8.741874 2.159276 2.511529 3.066056 4.084229 46 C 9.344881 2.559278 2.798941 2.789363 5.010389 47 H 10.076627 3.510510 3.802056 3.794183 5.930205 48 H 9.078162 2.826367 3.161962 2.611514 5.187373 49 H 9.944698 2.827035 2.622550 3.149338 5.180061 41 42 43 44 45 41 H 0.000000 42 H 5.672654 0.000000 43 C 4.374997 9.621853 0.000000 44 H 4.468116 9.658444 1.096987 0.000000 45 H 4.873683 9.725777 1.097035 1.753884 0.000000 46 C 5.476144 10.923514 1.532017 2.158717 2.159604 47 H 6.415131 11.793475 2.183759 2.499799 2.501398 48 H 5.420375 11.036634 2.180134 2.523229 3.077240 49 H 5.763361 11.097976 2.180553 3.076879 2.524353 46 47 48 49 46 C 0.000000 47 H 1.093980 0.000000 48 H 1.094758 1.767348 0.000000 49 H 1.094797 1.767476 1.766809 0.000000 Symmetry turned off by external request. Stoichiometry C14H28NNaO5 Framework group C1[X(C14H28NNaO5)] Deg. of freedom 141 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2719758 0.1908990 0.1383283 Standard basis: 6-311+G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 638 basis functions, 994 primitive gaussians, 659 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1942.6603087798 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 49. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 638 RedAO= T NBF= 638 NBsUse= 638 1.00D-06 NBFU= 638 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Error on total polarization charges = 0.02160 SCF Done: E(RB3LYP) = -1143.85847770 A.U. after 9 cycles Convg = 0.7522D-08 -V/T = 2.0042 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000595 0.000000245 -0.000000795 2 6 0.000000764 -0.000000017 -0.000000925 3 6 0.000000769 0.000000393 -0.000001262 4 1 0.000000094 0.000000522 -0.000001042 5 1 0.000001005 0.000000353 -0.000001672 6 6 0.000000337 0.000001029 -0.000001878 7 1 0.000000461 0.000000911 -0.000002164 8 6 0.000001448 -0.000000110 -0.000001484 9 1 0.000001956 -0.000000303 -0.000001610 10 1 0.000001524 0.000000242 -0.000002166 11 1 0.000001638 -0.000000324 -0.000001147 12 6 0.000001099 -0.000000452 -0.000000397 13 1 0.000001399 -0.000000474 -0.000000637 14 1 0.000001488 -0.000000876 -0.000000087 15 1 0.000000513 -0.000000657 0.000000145 16 6 0.000000096 0.000000874 -0.000000947 17 6 -0.000000626 0.000001098 -0.000001698 18 1 -0.000000678 0.000001086 -0.000001106 19 1 -0.000000627 0.000001475 -0.000001782 20 6 0.000000128 0.000000802 -0.000001512 21 1 -0.000000129 0.000001147 -0.000001813 22 1 0.000000699 0.000000891 -0.000002009 23 1 0.000000457 0.000000472 -0.000001313 24 6 -0.000000689 0.000000793 -0.000000695 25 1 -0.000000987 0.000001313 -0.000000870 26 1 -0.000000480 0.000000478 -0.000000486 27 1 -0.000000979 0.000000439 -0.000000248 28 8 -0.000000521 0.000000001 0.000000138 29 1 0.000000442 -0.000001141 0.000000539 30 6 -0.000000394 0.000000030 0.000001061 31 1 -0.000000140 -0.000001033 0.000001808 32 8 -0.000001068 -0.000000348 0.000000132 33 6 -0.000001148 0.000000981 0.000001064 34 8 -0.000000287 0.000000005 0.000000113 35 8 -0.000001085 0.000000577 0.000000378 36 11 -0.000000521 0.000000416 -0.000000255 37 6 -0.000002305 -0.000000506 0.000001515 38 1 -0.000000055 -0.000001071 0.000002223 39 1 -0.000000676 -0.000000704 0.000002183 40 8 -0.000000599 -0.000000047 0.000000337 41 1 -0.000000661 0.000000597 0.000001601 42 1 -0.000000027 0.000001269 -0.000002073 43 6 0.000001379 -0.000002365 0.000004784 44 1 -0.000000548 -0.000001378 0.000001793 45 1 -0.000000054 -0.000001014 0.000001641 46 6 -0.000001430 -0.000000811 0.000001931 47 1 -0.000000116 -0.000001971 0.000003509 48 1 -0.000001012 -0.000001611 0.000003629 49 1 -0.000000449 -0.000001227 0.000003550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004784 RMS 0.000001236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002499 RMS 0.000000576 Search for a saddle point. Step number 9 out of a maximum of 275 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 Eigenvalues --- -0.02161 0.00098 0.00135 0.00177 0.00185 Eigenvalues --- 0.00217 0.00232 0.00253 0.00279 0.00300 Eigenvalues --- 0.00334 0.00361 0.00419 0.00440 0.00535 Eigenvalues --- 0.00561 0.00622 0.00810 0.01065 0.01504 Eigenvalues --- 0.01539 0.01559 0.01834 0.02201 0.02319 Eigenvalues --- 0.03178 0.03557 0.03638 0.03795 0.03901 Eigenvalues --- 0.03942 0.03970 0.03995 0.04016 0.04120 Eigenvalues --- 0.04248 0.04278 0.04434 0.04444 0.04493 Eigenvalues --- 0.04553 0.04650 0.04673 0.04684 0.04694 Eigenvalues --- 0.04737 0.04772 0.04931 0.05550 0.05669 Eigenvalues --- 0.05826 0.06306 0.06397 0.06428 0.06655 Eigenvalues --- 0.07062 0.07152 0.07393 0.07839 0.08220 Eigenvalues --- 0.08610 0.08694 0.09505 0.09844 0.10450 Eigenvalues --- 0.10647 0.11503 0.11799 0.12003 0.12498 Eigenvalues --- 0.12533 0.12640 0.13324 0.13758 0.13917 Eigenvalues --- 0.14003 0.14302 0.14630 0.14848 0.15090 Eigenvalues --- 0.15198 0.15366 0.15658 0.16022 0.16494 Eigenvalues --- 0.16795 0.16975 0.17069 0.17484 0.18448 Eigenvalues --- 0.20754 0.21291 0.22689 0.22916 0.23473 Eigenvalues --- 0.25216 0.26059 0.26147 0.26266 0.26416 Eigenvalues --- 0.26675 0.26953 0.27806 0.28545 0.29599 Eigenvalues --- 0.30136 0.30185 0.30281 0.31209 0.31827 Eigenvalues --- 0.32609 0.32820 0.32907 0.33066 0.33448 Eigenvalues --- 0.33571 0.33621 0.33648 0.33692 0.33784 Eigenvalues --- 0.33870 0.33925 0.33973 0.34126 0.34192 Eigenvalues --- 0.34362 0.34727 0.34874 0.35523 0.36567 Eigenvalues --- 0.37288 0.37516 0.37832 0.37887 0.38252 Eigenvalues --- 0.38411 0.39298 0.40728 0.46790 0.63614 Eigenvalues --- 0.763581000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R51 R42 R36 R35 R41 1 0.68749 -0.65328 -0.19710 -0.11325 0.07533 A64 A75 R21 A67 A66 1 -0.07438 0.07243 -0.05994 0.05970 -0.04909 RFO step: Lambda0=1.101731033D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017015 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90855 0.00000 0.00000 0.00000 0.00000 2.90856 R2 2.90645 0.00000 0.00000 0.00000 0.00000 2.90646 R3 2.27102 0.00000 0.00000 0.00000 0.00000 2.27102 R4 2.91727 0.00000 0.00000 0.00000 0.00000 2.91727 R5 2.91776 0.00000 0.00000 0.00000 0.00000 2.91776 R6 2.88882 0.00000 0.00000 0.00000 0.00000 2.88882 R7 2.06783 0.00000 0.00000 0.00000 0.00000 2.06783 R8 2.06654 0.00000 0.00000 0.00000 0.00000 2.06655 R9 2.88732 0.00000 0.00000 0.00000 0.00000 2.88732 R10 4.73829 0.00000 0.00000 -0.00010 -0.00010 4.73820 R11 2.06692 0.00000 0.00000 0.00000 0.00000 2.06692 R12 2.88765 0.00000 0.00000 0.00000 0.00000 2.88765 R13 2.06560 0.00000 0.00000 0.00000 0.00000 2.06560 R14 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R15 2.05551 0.00000 0.00000 0.00000 0.00000 2.05551 R16 2.06278 0.00000 0.00000 0.00000 0.00000 2.06278 R17 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R18 2.06026 0.00000 0.00000 0.00000 0.00000 2.06026 R19 2.05995 0.00000 0.00000 0.00000 0.00000 2.05995 R20 4.56223 0.00000 0.00000 0.00010 0.00010 4.56233 R21 5.54048 0.00000 0.00000 0.00005 0.00005 5.54053 R22 2.91724 0.00000 0.00000 0.00000 0.00000 2.91724 R23 2.91562 0.00000 0.00000 0.00000 0.00000 2.91562 R24 2.89121 0.00000 0.00000 0.00000 0.00000 2.89121 R25 2.06841 0.00000 0.00000 0.00000 0.00000 2.06841 R26 2.06580 0.00000 0.00000 0.00000 0.00000 2.06580 R27 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R28 2.05499 0.00000 0.00000 0.00000 0.00000 2.05498 R29 2.06254 0.00000 0.00000 0.00000 0.00000 2.06254 R30 2.06315 0.00000 0.00000 0.00000 0.00000 2.06315 R31 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R32 2.05884 0.00000 0.00000 0.00000 0.00000 2.05884 R33 4.92507 0.00000 0.00000 -0.00014 -0.00014 4.92493 R34 4.86212 0.00000 0.00000 0.00001 0.00001 4.86213 R35 5.52875 0.00000 0.00000 0.00000 0.00000 5.52875 R36 4.32834 0.00000 0.00000 0.00002 0.00002 4.32837 R37 2.08276 0.00000 0.00000 0.00000 0.00000 2.08276 R38 2.08704 0.00000 0.00000 0.00000 0.00000 2.08704 R39 2.90493 0.00000 0.00000 0.00000 0.00000 2.90493 R40 2.64588 0.00000 0.00000 0.00000 0.00000 2.64588 R41 2.50717 0.00000 0.00000 0.00000 0.00000 2.50716 R42 2.26244 0.00000 0.00000 0.00001 0.00001 2.26245 R43 2.41519 0.00000 0.00000 0.00000 0.00000 2.41519 R44 2.41523 0.00000 0.00000 0.00000 0.00000 2.41523 R45 5.04522 0.00000 0.00000 -0.00001 -0.00001 5.04521 R46 4.40544 0.00000 0.00000 0.00000 0.00000 4.40544 R47 4.42425 0.00000 0.00000 -0.00001 -0.00001 4.42424 R48 2.07351 0.00000 0.00000 0.00000 0.00000 2.07351 R49 2.07313 0.00000 0.00000 0.00000 0.00000 2.07313 R50 2.89658 0.00000 0.00000 0.00000 0.00000 2.89658 R51 2.30774 0.00000 0.00000 -0.00001 -0.00001 2.30773 R52 2.07301 0.00000 0.00000 0.00000 0.00000 2.07300 R53 2.07310 0.00000 0.00000 0.00000 0.00000 2.07309 R54 2.89509 0.00000 0.00000 0.00001 0.00001 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0.00000 0.00000 0.00000 0.00000 -1.29554 D60 2.98321 0.00000 0.00000 0.00000 0.00000 2.98321 D61 -1.24613 0.00000 0.00000 0.00000 0.00000 -1.24614 D62 2.90720 0.00000 0.00000 -0.00001 -0.00001 2.90720 D63 0.90276 0.00000 0.00000 0.00000 0.00000 0.90276 D64 2.89131 0.00000 0.00000 0.00000 0.00000 2.89131 D65 0.76146 0.00000 0.00000 0.00000 0.00000 0.76146 D66 -1.24298 0.00000 0.00000 0.00000 0.00000 -1.24298 D67 2.94737 0.00000 0.00000 -0.00003 -0.00003 2.94734 D68 -1.26067 0.00000 0.00000 -0.00003 -0.00003 -1.26070 D69 0.88958 0.00000 0.00000 -0.00003 -0.00003 0.88956 D70 -1.25429 0.00000 0.00000 -0.00003 -0.00003 -1.25432 D71 0.82085 0.00000 0.00000 -0.00003 -0.00003 0.82082 D72 2.97111 0.00000 0.00000 -0.00003 -0.00003 2.97108 D73 0.90299 0.00000 0.00000 -0.00003 -0.00003 0.90296 D74 2.97814 0.00000 0.00000 -0.00004 -0.00004 2.97810 D75 -1.15479 0.00000 0.00000 -0.00003 -0.00003 -1.15482 D76 3.00250 0.00000 0.00000 -0.00002 -0.00002 3.00248 D77 -1.20881 0.00000 0.00000 -0.00002 -0.00002 -1.20883 D78 0.91509 0.00000 0.00000 -0.00002 -0.00002 0.91507 D79 0.94066 0.00000 0.00000 -0.00001 -0.00001 0.94065 D80 3.01254 0.00000 0.00000 -0.00001 -0.00001 3.01253 D81 -1.14675 0.00000 0.00000 -0.00001 -0.00001 -1.14676 D82 -1.23249 0.00000 0.00000 -0.00001 -0.00001 -1.23250 D83 0.83939 0.00000 0.00000 -0.00001 -0.00001 0.83938 D84 2.96329 0.00000 0.00000 -0.00001 -0.00001 2.96328 D85 -1.11944 0.00000 0.00000 0.00006 0.00006 -1.11938 D86 -3.13930 0.00000 0.00000 0.00007 0.00007 -3.13923 D87 1.01145 0.00000 0.00000 0.00007 0.00007 1.01152 D88 -3.12845 0.00000 0.00000 0.00006 0.00006 -3.12839 D89 1.13488 0.00000 0.00000 0.00006 0.00006 1.13495 D90 -0.99755 0.00000 0.00000 0.00006 0.00006 -0.99749 D91 0.98691 0.00000 0.00000 0.00005 0.00005 0.98696 D92 -1.03295 0.00000 0.00000 0.00006 0.00006 -1.03289 D93 3.11781 0.00000 0.00000 0.00005 0.00005 3.11786 D94 -2.70844 0.00000 0.00000 -0.00011 -0.00011 -2.70855 D95 -0.66967 0.00000 0.00000 -0.00011 -0.00011 -0.66978 D96 1.47485 0.00000 0.00000 -0.00010 -0.00010 1.47475 D97 -0.05499 0.00000 0.00000 0.00000 0.00000 -0.05499 D98 3.08410 0.00000 0.00000 -0.00001 -0.00001 3.08409 D99 -2.96311 0.00000 0.00000 0.00011 0.00011 -2.96300 D100 1.00554 0.00000 0.00000 0.00001 0.00001 1.00555 D101 -1.01497 0.00000 0.00000 -0.00001 -0.00001 -1.01497 D102 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D103 3.12470 0.00000 0.00000 0.00000 0.00000 3.12470 D104 1.10419 0.00000 0.00000 -0.00001 -0.00001 1.10418 D105 -1.02749 0.00000 0.00000 0.00000 0.00000 -1.02749 D106 -1.12011 0.00000 0.00000 0.00001 0.00001 -1.12010 D107 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D108 1.01089 0.00000 0.00000 0.00000 0.00000 1.01089 D109 -1.79069 0.00000 0.00000 -0.00009 -0.00009 -1.79078 D110 -3.14111 0.00000 0.00000 -0.00001 -0.00001 -3.14112 D111 -1.04493 0.00000 0.00000 -0.00001 -0.00001 -1.04494 D112 1.04533 0.00000 0.00000 -0.00001 -0.00001 1.04532 D113 -1.00961 0.00000 0.00000 -0.00001 -0.00001 -1.00962 D114 1.08657 0.00000 0.00000 -0.00001 -0.00001 1.08656 D115 -3.10635 0.00000 0.00000 -0.00001 -0.00001 -3.10637 D116 1.01117 0.00000 0.00000 -0.00001 -0.00001 1.01117 D117 3.10736 0.00000 0.00000 -0.00001 -0.00001 3.10735 D118 -1.08557 0.00000 0.00000 -0.00001 -0.00001 -1.08557 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000608 0.001800 YES RMS Displacement 0.000170 0.001200 YES Predicted change in Energy=-4.826363D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5391 -DE/DX = 0.0 ! ! R2 R(1,16) 1.538 -DE/DX = 0.0 ! ! R3 R(1,28) 1.2018 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5438 -DE/DX = 0.0 ! ! R5 R(2,8) 1.544 -DE/DX = 0.0 ! ! R6 R(2,12) 1.5287 -DE/DX = 0.0 ! ! R7 R(3,4) 1.0943 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0936 -DE/DX = 0.0 ! ! R9 R(3,6) 1.5279 -DE/DX = 0.0 ! ! R10 R(4,34) 2.5074 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0938 -DE/DX = 0.0 ! ! R12 R(6,17) 1.5281 -DE/DX = 0.0 ! ! R13 R(6,42) 1.0931 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0919 -DE/DX = 0.0 ! ! R15 R(8,10) 1.0877 -DE/DX = 0.0 ! ! R16 R(8,11) 1.0916 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0924 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0902 -DE/DX = 0.0 ! ! R19 R(12,15) 1.0901 -DE/DX = 0.0 ! ! R20 R(15,34) 2.4142 -DE/DX = 0.0 ! ! R21 R(15,40) 2.9319 -DE/DX = 0.0 ! ! R22 R(16,17) 1.5437 -DE/DX = 0.0 ! ! R23 R(16,20) 1.5429 -DE/DX = 0.0 ! ! R24 R(16,24) 1.53 -DE/DX = 0.0 ! ! R25 R(17,18) 1.0946 -DE/DX = 0.0 ! ! R26 R(17,19) 1.0932 -DE/DX = 0.0 ! ! R27 R(20,21) 1.092 -DE/DX = 0.0 ! ! R28 R(20,22) 1.0875 -DE/DX = 0.0 ! ! R29 R(20,23) 1.0914 -DE/DX = 0.0 ! ! R30 R(24,25) 1.0918 -DE/DX = 0.0 ! ! R31 R(24,26) 1.0905 -DE/DX = 0.0 ! ! R32 R(24,27) 1.0895 -DE/DX = 0.0 ! ! R33 R(27,40) 2.6062 -DE/DX = 0.0 ! ! R34 R(28,29) 2.5729 -DE/DX = 0.0 ! ! R35 R(28,30) 2.9257 -DE/DX = 0.0 ! ! R36 R(28,40) 2.2905 -DE/DX = 0.0 ! ! R37 R(29,30) 1.1022 -DE/DX = 0.0 ! ! R38 R(30,31) 1.1044 -DE/DX = 0.0 ! ! R39 R(30,37) 1.5372 -DE/DX = 0.0 ! ! R40 R(30,40) 1.4001 -DE/DX = 0.0 ! ! R41 R(32,33) 1.3267 -DE/DX = 0.0 ! ! R42 R(32,41) 1.1972 -DE/DX = 0.0 ! ! R43 R(33,34) 1.2781 -DE/DX = 0.0 ! ! R44 R(33,35) 1.2781 -DE/DX = 0.0 ! ! R45 R(33,36) 2.6698 -DE/DX = 0.0 ! ! R46 R(34,36) 2.3313 -DE/DX = 0.0 ! ! R47 R(35,36) 2.3412 -DE/DX = 0.0 ! ! R48 R(37,38) 1.0973 -DE/DX = 0.0 ! ! R49 R(37,39) 1.0971 -DE/DX = 0.0 ! ! R50 R(37,43) 1.5328 -DE/DX = 0.0 ! ! R51 R(40,41) 1.2212 -DE/DX = 0.0 ! ! R52 R(43,44) 1.097 -DE/DX = 0.0 ! ! R53 R(43,45) 1.097 -DE/DX = 0.0 ! ! R54 R(43,46) 1.532 -DE/DX = 0.0 ! ! R55 R(46,47) 1.094 -DE/DX = 0.0 ! ! R56 R(46,48) 1.0948 -DE/DX = 0.0 ! ! R57 R(46,49) 1.0948 -DE/DX = 0.0 ! ! A1 A(2,1,16) 123.2777 -DE/DX = 0.0 ! ! A2 A(2,1,28) 118.567 -DE/DX = 0.0 ! ! A3 A(16,1,28) 118.148 -DE/DX = 0.0 ! ! A4 A(1,2,3) 108.4649 -DE/DX = 0.0 ! ! A5 A(1,2,8) 107.3813 -DE/DX = 0.0 ! ! A6 A(1,2,12) 107.8584 -DE/DX = 0.0 ! ! A7 A(3,2,8) 112.4561 -DE/DX = 0.0 ! ! A8 A(3,2,12) 110.5746 -DE/DX = 0.0 ! ! A9 A(8,2,12) 109.9365 -DE/DX = 0.0 ! ! A10 A(2,3,4) 107.7817 -DE/DX = 0.0 ! ! A11 A(2,3,5) 106.6885 -DE/DX = 0.0 ! ! A12 A(2,3,6) 114.1653 -DE/DX = 0.0 ! ! A13 A(4,3,5) 107.2762 -DE/DX = 0.0 ! ! A14 A(4,3,6) 109.8166 -DE/DX = 0.0 ! ! A15 A(5,3,6) 110.8241 -DE/DX = 0.0 ! ! A16 A(3,6,7) 111.2162 -DE/DX = 0.0 ! ! A17 A(3,6,17) 110.2653 -DE/DX = 0.0 ! ! A18 A(3,6,42) 109.1423 -DE/DX = 0.0 ! ! A19 A(7,6,17) 110.9437 -DE/DX = 0.0 ! ! A20 A(7,6,42) 106.1353 -DE/DX = 0.0 ! ! A21 A(17,6,42) 109.0186 -DE/DX = 0.0 ! ! A22 A(2,8,9) 107.0746 -DE/DX = 0.0 ! ! A23 A(2,8,10) 113.4407 -DE/DX = 0.0 ! ! A24 A(2,8,11) 111.126 -DE/DX = 0.0 ! ! A25 A(9,8,10) 107.8061 -DE/DX = 0.0 ! ! A26 A(9,8,11) 108.1299 -DE/DX = 0.0 ! ! A27 A(10,8,11) 109.0642 -DE/DX = 0.0 ! ! A28 A(2,12,13) 107.1645 -DE/DX = 0.0 ! ! A29 A(2,12,14) 111.8502 -DE/DX = 0.0 ! ! A30 A(2,12,15) 110.6943 -DE/DX = 0.0 ! ! A31 A(13,12,14) 108.1859 -DE/DX = 0.0 ! ! A32 A(13,12,15) 108.6348 -DE/DX = 0.0 ! ! A33 A(14,12,15) 110.1803 -DE/DX = 0.0 ! ! A34 A(1,16,17) 108.1771 -DE/DX = 0.0 ! ! A35 A(1,16,20) 108.0714 -DE/DX = 0.0 ! ! A36 A(1,16,24) 107.7218 -DE/DX = 0.0 ! ! A37 A(17,16,20) 112.335 -DE/DX = 0.0 ! ! A38 A(17,16,24) 110.7801 -DE/DX = 0.0 ! ! A39 A(20,16,24) 109.5998 -DE/DX = 0.0 ! ! A40 A(6,17,16) 114.1566 -DE/DX = 0.0 ! ! A41 A(6,17,18) 109.2781 -DE/DX = 0.0 ! ! A42 A(6,17,19) 111.057 -DE/DX = 0.0 ! ! A43 A(16,17,18) 108.3865 -DE/DX = 0.0 ! ! A44 A(16,17,19) 106.7705 -DE/DX = 0.0 ! ! A45 A(18,17,19) 106.9033 -DE/DX = 0.0 ! ! A46 A(16,20,21) 107.2174 -DE/DX = 0.0 ! ! A47 A(16,20,22) 113.3452 -DE/DX = 0.0 ! ! A48 A(16,20,23) 110.9882 -DE/DX = 0.0 ! ! A49 A(21,20,22) 107.8483 -DE/DX = 0.0 ! ! A50 A(21,20,23) 108.1388 -DE/DX = 0.0 ! ! A51 A(22,20,23) 109.1144 -DE/DX = 0.0 ! ! A52 A(16,24,25) 107.4984 -DE/DX = 0.0 ! ! A53 A(16,24,26) 111.7749 -DE/DX = 0.0 ! ! A54 A(16,24,27) 111.4313 -DE/DX = 0.0 ! ! A55 A(25,24,26) 108.2956 -DE/DX = 0.0 ! ! A56 A(25,24,27) 109.1865 -DE/DX = 0.0 ! ! A57 A(26,24,27) 108.5763 -DE/DX = 0.0 ! ! A58 A(29,30,31) 106.2864 -DE/DX = 0.0 ! ! A59 A(29,30,37) 108.2173 -DE/DX = 0.0 ! ! A60 A(29,30,40) 108.8676 -DE/DX = 0.0 ! ! A61 A(31,30,37) 108.8486 -DE/DX = 0.0 ! ! A62 A(31,30,40) 111.2724 -DE/DX = 0.0 ! ! A63 A(37,30,40) 113.0808 -DE/DX = 0.0 ! ! A64 A(33,32,41) 116.9713 -DE/DX = 0.0 ! ! A65 A(32,33,34) 119.8112 -DE/DX = 0.0 ! ! A66 A(32,33,35) 118.0896 -DE/DX = 0.0 ! ! A67 A(34,33,35) 122.099 -DE/DX = 0.0 ! ! A68 A(34,36,35) 57.2009 -DE/DX = 0.0 ! ! A69 A(30,37,38) 108.53 -DE/DX = 0.0 ! ! A70 A(30,37,39) 108.8973 -DE/DX = 0.0 ! ! A71 A(30,37,43) 113.2243 -DE/DX = 0.0 ! ! A72 A(38,37,39) 106.6486 -DE/DX = 0.0 ! ! A73 A(38,37,43) 109.7303 -DE/DX = 0.0 ! ! A74 A(39,37,43) 109.5921 -DE/DX = 0.0 ! ! A75 A(30,40,41) 112.9711 -DE/DX = 0.0 ! ! A76 A(32,41,40) 170.2684 -DE/DX = 0.0 ! ! A77 A(37,43,44) 109.3273 -DE/DX = 0.0 ! ! A78 A(37,43,45) 109.2629 -DE/DX = 0.0 ! ! A79 A(37,43,46) 113.242 -DE/DX = 0.0 ! ! A80 A(44,43,45) 106.1441 -DE/DX = 0.0 ! ! A81 A(44,43,46) 109.2761 -DE/DX = 0.0 ! ! A82 A(45,43,46) 109.3425 -DE/DX = 0.0 ! ! A83 A(43,46,47) 111.4343 -DE/DX = 0.0 ! ! A84 A(43,46,48) 111.0972 -DE/DX = 0.0 ! ! A85 A(43,46,49) 111.1283 -DE/DX = 0.0 ! ! A86 A(47,46,48) 107.6996 -DE/DX = 0.0 ! ! A87 A(47,46,49) 107.7082 -DE/DX = 0.0 ! ! A88 A(48,46,49) 107.5933 -DE/DX = 0.0 ! ! A89 L(32,33,36,41,-1) 180.6146 -DE/DX = 0.0 ! ! A90 L(32,33,36,41,-2) 179.2045 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 40.6111 -DE/DX = 0.0 ! ! D2 D(16,1,2,8) -81.1581 -DE/DX = 0.0 ! ! D3 D(16,1,2,12) 160.4023 -DE/DX = 0.0 ! ! D4 D(28,1,2,3) -138.3841 -DE/DX = 0.0 ! ! D5 D(28,1,2,8) 99.8467 -DE/DX = 0.0 ! ! D6 D(28,1,2,12) -18.593 -DE/DX = 0.0 ! ! D7 D(2,1,16,17) -40.9202 -DE/DX = 0.0 ! ! D8 D(2,1,16,20) 80.9417 -DE/DX = 0.0 ! ! D9 D(2,1,16,24) -160.7182 -DE/DX = 0.0 ! ! D10 D(28,1,16,17) 138.079 -DE/DX = 0.0 ! ! D11 D(28,1,16,20) -100.0592 -DE/DX = 0.0 ! ! D12 D(28,1,16,24) 18.281 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 75.245 -DE/DX = 0.0 ! ! D14 D(1,2,3,5) -169.8106 -DE/DX = 0.0 ! ! D15 D(1,2,3,6) -47.0388 -DE/DX = 0.0 ! ! D16 D(8,2,3,4) -166.1481 -DE/DX = 0.0 ! ! D17 D(8,2,3,5) -51.2037 -DE/DX = 0.0 ! ! D18 D(8,2,3,6) 71.5681 -DE/DX = 0.0 ! ! D19 D(12,2,3,4) -42.8334 -DE/DX = 0.0 ! ! D20 D(12,2,3,5) 72.111 -DE/DX = 0.0 ! ! D21 D(12,2,3,6) -165.1172 -DE/DX = 0.0 ! ! D22 D(1,2,8,9) -169.8266 -DE/DX = 0.0 ! ! D23 D(1,2,8,10) 71.3671 -DE/DX = 0.0 ! ! D24 D(1,2,8,11) -51.9444 -DE/DX = 0.0 ! ! D25 D(3,2,8,9) 70.9323 -DE/DX = 0.0 ! ! D26 D(3,2,8,10) -47.874 -DE/DX = 0.0 ! ! D27 D(3,2,8,11) -171.1855 -DE/DX = 0.0 ! ! D28 D(12,2,8,9) -52.7383 -DE/DX = 0.0 ! ! D29 D(12,2,8,10) -171.5446 -DE/DX = 0.0 ! ! D30 D(12,2,8,11) 65.1439 -DE/DX = 0.0 ! ! D31 D(1,2,12,13) -177.3129 -DE/DX = 0.0 ! ! D32 D(1,2,12,14) 64.2765 -DE/DX = 0.0 ! ! D33 D(1,2,12,15) -59.0072 -DE/DX = 0.0 ! ! D34 D(3,2,12,13) -58.8644 -DE/DX = 0.0 ! ! D35 D(3,2,12,14) -177.275 -DE/DX = 0.0 ! ! D36 D(3,2,12,15) 59.4412 -DE/DX = 0.0 ! ! D37 D(8,2,12,13) 65.897 -DE/DX = 0.0 ! ! D38 D(8,2,12,14) -52.5136 -DE/DX = 0.0 ! ! D39 D(8,2,12,15) -175.7974 -DE/DX = 0.0 ! ! D40 D(2,3,6,7) -65.0478 -DE/DX = 0.0 ! ! D41 D(2,3,6,17) 58.4616 -DE/DX = 0.0 ! ! D42 D(2,3,6,42) 178.1887 -DE/DX = 0.0 ! ! D43 D(4,3,6,7) 173.789 -DE/DX = 0.0 ! ! D44 D(4,3,6,17) -62.7016 -DE/DX = 0.0 ! ! D45 D(4,3,6,42) 57.0256 -DE/DX = 0.0 ! ! D46 D(5,3,6,7) 55.4433 -DE/DX = 0.0 ! ! D47 D(5,3,6,17) 178.9527 -DE/DX = 0.0 ! ! D48 D(5,3,6,42) -61.3201 -DE/DX = 0.0 ! ! D49 D(3,6,17,16) -58.9571 -DE/DX = 0.0 ! ! D50 D(3,6,17,18) 62.5838 -DE/DX = 0.0 ! ! D51 D(3,6,17,19) -179.7233 -DE/DX = 0.0 ! ! D52 D(7,6,17,16) 64.7104 -DE/DX = 0.0 ! ! D53 D(7,6,17,18) -173.7487 -DE/DX = 0.0 ! ! D54 D(7,6,17,19) -56.0558 -DE/DX = 0.0 ! ! D55 D(42,6,17,16) -178.7591 -DE/DX = 0.0 ! ! D56 D(42,6,17,18) -57.2182 -DE/DX = 0.0 ! ! D57 D(42,6,17,19) 60.4747 -DE/DX = 0.0 ! ! D58 D(1,16,17,6) 47.8027 -DE/DX = 0.0 ! ! D59 D(1,16,17,18) -74.2288 -DE/DX = 0.0 ! ! D60 D(1,16,17,19) 170.9253 -DE/DX = 0.0 ! ! D61 D(20,16,17,6) -71.3981 -DE/DX = 0.0 ! ! D62 D(20,16,17,18) 166.5704 -DE/DX = 0.0 ! ! D63 D(20,16,17,19) 51.7245 -DE/DX = 0.0 ! ! D64 D(24,16,17,6) 165.6599 -DE/DX = 0.0 ! ! D65 D(24,16,17,18) 43.6284 -DE/DX = 0.0 ! ! D66 D(24,16,17,19) -71.2175 -DE/DX = 0.0 ! ! D67 D(1,16,20,21) 168.8716 -DE/DX = 0.0 ! ! D68 D(1,16,20,22) -72.2313 -DE/DX = 0.0 ! ! D69 D(1,16,20,23) 50.9693 -DE/DX = 0.0 ! ! D70 D(17,16,20,21) -71.8657 -DE/DX = 0.0 ! ! D71 D(17,16,20,22) 47.0313 -DE/DX = 0.0 ! ! D72 D(17,16,20,23) 170.232 -DE/DX = 0.0 ! ! D73 D(24,16,20,21) 51.7377 -DE/DX = 0.0 ! ! D74 D(24,16,20,22) 170.6347 -DE/DX = 0.0 ! ! D75 D(24,16,20,23) -66.1646 -DE/DX = 0.0 ! ! D76 D(1,16,24,25) 172.0304 -DE/DX = 0.0 ! ! D77 D(1,16,24,26) -69.2595 -DE/DX = 0.0 ! ! D78 D(1,16,24,27) 52.4307 -DE/DX = 0.0 ! ! D79 D(17,16,24,25) 53.8958 -DE/DX = 0.0 ! ! D80 D(17,16,24,26) 172.606 -DE/DX = 0.0 ! ! D81 D(17,16,24,27) -65.7039 -DE/DX = 0.0 ! ! D82 D(20,16,24,25) -70.6164 -DE/DX = 0.0 ! ! D83 D(20,16,24,26) 48.0937 -DE/DX = 0.0 ! ! D84 D(20,16,24,27) 169.7839 -DE/DX = 0.0 ! ! D85 D(29,30,37,38) -64.1393 -DE/DX = 0.0 ! ! D86 D(29,30,37,39) -179.8686 -DE/DX = 0.0 ! ! D87 D(29,30,37,43) 57.9521 -DE/DX = 0.0 ! ! D88 D(31,30,37,38) -179.2468 -DE/DX = 0.0 ! ! D89 D(31,30,37,39) 65.0239 -DE/DX = 0.0 ! ! D90 D(31,30,37,43) -57.1554 -DE/DX = 0.0 ! ! D91 D(40,30,37,38) 56.5458 -DE/DX = 0.0 ! ! D92 D(40,30,37,39) -59.1835 -DE/DX = 0.0 ! ! D93 D(40,30,37,43) 178.6372 -DE/DX = 0.0 ! ! D94 D(29,30,40,41) -155.1824 -DE/DX = 0.0 ! ! D95 D(31,30,40,41) -38.3692 -DE/DX = 0.0 ! ! D96 D(37,30,40,41) 84.5028 -DE/DX = 0.0 ! ! D97 D(41,32,33,34) -3.1506 -DE/DX = 0.0 ! ! D98 D(41,32,33,35) 176.7057 -DE/DX = 0.0 ! ! D99 D(33,32,41,40) -169.774 -DE/DX = 0.0 ! ! D100 D(30,37,43,44) 57.6131 -DE/DX = 0.0 ! ! D101 D(30,37,43,45) -58.1534 -DE/DX = 0.0 ! ! D102 D(30,37,43,46) 179.7106 -DE/DX = 0.0 ! ! D103 D(38,37,43,44) 179.0319 -DE/DX = 0.0 ! ! D104 D(38,37,43,45) 63.2654 -DE/DX = 0.0 ! ! D105 D(38,37,43,46) -58.8706 -DE/DX = 0.0 ! ! D106 D(39,37,43,44) -64.1778 -DE/DX = 0.0 ! ! D107 D(39,37,43,45) -179.9443 -DE/DX = 0.0 ! ! D108 D(39,37,43,46) 57.9198 -DE/DX = 0.0 ! ! D109 D(30,40,41,32) -102.5989 -DE/DX = 0.0 ! ! D110 D(37,43,46,47) -179.9724 -DE/DX = 0.0 ! ! D111 D(37,43,46,48) -59.87 -DE/DX = 0.0 ! ! D112 D(37,43,46,49) 59.8932 -DE/DX = 0.0 ! ! D113 D(44,43,46,47) -57.8464 -DE/DX = 0.0 ! ! D114 D(44,43,46,48) 62.2561 -DE/DX = 0.0 ! ! D115 D(44,43,46,49) -177.9808 -DE/DX = 0.0 ! ! D116 D(45,43,46,47) 57.936 -DE/DX = 0.0 ! ! D117 D(45,43,46,48) 178.0384 -DE/DX = 0.0 ! ! D118 D(45,43,46,49) -62.1984 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.007925 -1.696741 0.037601 2 6 0 -1.227021 -1.555342 1.356370 3 6 0 0.123143 -0.870603 1.054104 4 1 0 -0.071873 0.192817 0.885310 5 1 0 0.725948 -0.949961 1.963070 6 6 0 0.867561 -1.457296 -0.144282 7 1 0 1.170792 -2.490918 0.045451 8 6 0 -1.051214 -2.972887 1.942576 9 1 0 -0.663828 -2.854711 2.956623 10 1 0 -0.346050 -3.586673 1.386546 11 1 0 -2.007900 -3.495019 2.003140 12 6 0 -2.063175 -0.698275 2.306738 13 1 0 -1.478283 -0.564925 3.219625 14 1 0 -3.002028 -1.184814 2.572178 15 1 0 -2.257584 0.281969 1.871313 16 6 0 -1.350185 -2.096656 -1.293932 17 6 0 0.004031 -1.363402 -1.401473 18 1 0 -0.190549 -0.310459 -1.628420 19 1 0 0.522853 -1.784421 -2.266686 20 6 0 -1.188747 -3.631019 -1.306180 21 1 0 -0.911368 -3.918740 -2.322393 22 1 0 -0.411308 -3.987898 -0.634781 23 1 0 -2.129783 -4.125112 -1.058025 24 6 0 -2.289491 -1.670392 -2.423885 25 1 0 -1.760099 -1.823804 -3.366315 26 1 0 -3.199949 -2.270324 -2.441090 27 1 0 -2.567215 -0.620566 -2.335992 28 8 0 -3.187549 -1.467111 0.040790 29 1 0 -5.318394 -0.211089 0.749197 30 6 0 -5.038375 0.777491 0.350403 31 1 0 -4.782642 1.402800 1.224085 32 8 0 -2.712430 2.663706 -0.889477 33 6 0 -1.695488 3.023630 -0.117137 34 8 0 -1.396717 2.321503 0.908142 35 8 0 -1.041059 4.074493 -0.434791 36 11 0 0.365968 3.762212 1.410214 37 6 0 -6.268035 1.379665 -0.348434 38 1 0 -6.525631 0.747158 -1.207238 39 1 0 -6.000720 2.364111 -0.752083 40 8 0 -3.940200 0.626203 -0.504887 41 1 0 -3.273172 1.643871 -0.608651 42 1 0 1.790819 -0.894208 -0.303431 43 6 0 -7.482612 1.515987 0.576612 44 1 0 -7.212849 2.134948 1.441190 45 1 0 -7.744550 0.529119 0.977819 46 6 0 -8.706203 2.122602 -0.117591 47 1 0 -9.554227 2.206744 0.568388 48 1 0 -8.486174 3.124786 -0.499312 49 1 0 -9.023838 1.507745 -0.965907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.539141 0.000000 3 C 2.501446 1.543753 0.000000 4 H 2.835020 2.147632 1.094250 0.000000 5 H 3.426248 2.132759 1.093568 1.761825 0.000000 6 C 2.891166 2.578535 1.527905 2.159969 2.172182 7 H 3.276435 2.888481 2.177239 3.074413 2.499940 8 C 2.484506 1.544014 2.566728 3.478304 2.692759 9 H 3.415872 2.136904 2.859298 3.732046 2.558651 10 H 2.855402 2.214346 2.776273 3.822427 2.904102 11 H 2.664046 2.188706 3.511349 4.312526 3.735352 12 C 2.479712 1.528698 2.525624 2.603802 2.821464 13 H 3.418597 2.125036 2.710625 2.828637 2.566285 14 H 2.770269 2.183147 3.488549 3.650918 3.784703 15 H 2.709266 2.168625 2.768413 2.399475 3.229169 16 C 1.538029 2.707820 3.031035 3.409526 4.029057 17 C 2.496000 3.026223 2.507369 2.767121 3.465870 18 H 2.828474 3.396024 2.758278 2.566361 3.761347 19 H 3.423780 4.030021 3.467344 3.768056 4.316064 20 C 2.493638 3.376251 3.861592 4.546621 4.641350 21 H 3.421884 4.383901 4.664985 5.281952 5.464399 22 H 2.872400 3.247675 3.585456 4.461420 4.155868 23 H 2.666876 3.639780 4.486489 5.162950 5.231041 24 C 2.477678 3.928410 4.307769 4.397744 5.371897 25 H 3.415291 4.760252 4.898500 4.999319 5.945283 26 H 2.809596 4.338703 5.021806 5.188146 6.045879 27 H 2.665503 4.037754 4.335123 4.155131 5.425437 28 O 1.201771 2.362669 3.513305 3.629878 4.390680 29 H 3.697666 4.349139 5.489832 5.263806 6.209146 30 C 3.924703 4.580447 5.463760 5.029325 6.229944 31 H 4.325963 4.627153 5.409619 4.875467 6.035408 32 O 4.513236 5.005060 4.930448 4.028362 5.746134 33 C 4.733230 4.832977 4.454692 3.413874 5.097063 34 O 4.156645 3.906357 3.538477 2.507397 4.039933 35 O 5.870701 5.910827 5.293973 4.213004 5.840992 36 Na 6.108977 5.551296 4.652822 3.634255 4.758131 37 C 5.268950 6.077207 6.919392 6.428310 7.725673 38 H 5.285068 6.320511 7.206734 6.807133 8.094225 39 H 5.749481 6.526552 7.157331 6.522791 7.975161 40 O 3.069861 3.947752 4.602351 4.133331 5.508906 41 H 3.630176 4.275862 4.541177 3.819135 5.416149 42 H 3.897541 3.507050 2.150489 2.462591 2.504813 43 C 6.370585 7.012382 7.985695 7.534264 8.682375 44 H 6.613859 7.032465 7.937251 7.421214 8.533084 45 H 6.224735 6.853208 7.991598 7.680602 8.654926 46 C 7.712224 8.463923 9.396249 8.904019 10.135841 47 H 8.512673 9.171508 10.166488 9.699041 10.843981 48 H 8.093399 8.834164 9.617514 9.017433 10.369672 49 H 7.778097 8.692860 9.664587 9.235460 10.472705 6 7 8 9 10 6 C 0.000000 7 H 1.093765 0.000000 8 C 3.214606 2.961197 0.000000 9 H 3.730085 3.460217 1.091936 0.000000 10 H 2.889729 2.302178 1.087731 1.761220 0.000000 11 H 4.126986 3.865857 1.091577 1.767953 1.774918 12 C 3.895231 4.334228 2.516056 2.651554 3.483980 13 H 4.197044 4.560969 2.758899 2.444510 3.711212 14 H 4.735728 5.050019 2.720162 2.898885 3.772118 15 H 4.105386 4.772466 3.471958 3.681944 4.342274 16 C 2.578542 2.881791 3.366326 4.371836 3.226980 17 C 1.528081 2.173986 3.858322 4.654357 3.583090 18 H 2.153485 3.067490 4.536660 5.264963 4.455084 19 H 2.174956 2.502986 4.648443 5.462297 4.165238 20 C 3.209904 2.948587 3.317600 4.364595 2.821857 21 H 3.737308 3.461323 4.370830 5.390867 3.766441 22 H 2.877506 2.281821 2.842973 3.774395 2.061795 23 H 4.115366 3.844742 3.390360 4.458738 3.073686 24 C 3.899870 4.329486 4.721844 5.744150 4.687054 25 H 4.173779 4.547012 5.477886 6.499549 5.262787 26 H 4.741411 5.033381 4.932260 5.992389 4.952606 27 H 4.159495 4.810633 5.112516 6.051947 5.252490 28 O 4.059344 4.476979 3.232349 4.098376 3.791796 29 H 6.373177 6.913929 5.221160 5.790203 6.043590 30 C 6.333962 7.023479 5.700684 6.254753 6.491335 31 H 6.478995 7.210659 5.795379 6.171929 6.678666 32 O 5.509474 6.521016 6.523139 7.031513 7.060259 33 C 5.162234 6.217093 6.373047 6.713212 6.912174 34 O 4.529224 5.522294 5.405552 5.614854 6.019910 35 O 5.859003 6.944605 7.437576 7.723850 7.905300 36 Na 5.469124 6.450733 6.903142 6.872810 7.383335 37 C 7.681586 8.394803 7.169983 7.762762 7.921147 38 H 7.787733 8.443299 7.330028 8.041887 7.981042 39 H 7.883264 8.697008 7.761594 8.335047 8.482974 40 O 5.252197 6.011785 5.223960 5.901984 5.851816 41 H 5.194087 6.105173 5.723662 6.305322 6.317233 42 H 1.093070 1.748037 4.176435 4.527341 3.830352 43 C 8.893003 9.550855 7.961076 8.441757 8.810428 44 H 8.983928 9.676371 8.019171 8.371553 8.938280 45 H 8.909176 9.459031 7.615481 8.093368 8.476120 46 C 10.221220 10.902577 9.423755 9.945061 10.234765 47 H 11.070084 11.720390 10.050781 10.505294 10.909793 48 H 10.421799 11.184360 9.920840 10.434892 10.717358 49 H 10.358876 10.997392 9.596774 10.213081 10.333979 11 12 13 14 15 11 H 0.000000 12 C 2.813718 0.000000 13 H 3.216486 1.092357 0.000000 14 H 2.578593 1.090241 1.767838 0.000000 15 H 3.787527 1.090077 1.772705 1.787977 0.000000 16 C 3.641248 3.927932 4.768103 4.301958 4.062019 17 C 4.492554 4.297274 4.918269 4.985799 4.305029 18 H 5.160661 4.375226 5.022605 5.129711 4.107522 19 H 5.249978 5.365022 5.965847 6.016554 5.396650 20 C 3.411906 4.734849 5.474274 4.930879 5.152703 21 H 4.482427 5.755599 6.502572 5.983481 6.086495 22 H 3.122605 4.711986 5.264183 4.985348 5.284032 23 H 3.127715 4.803049 5.603363 4.752319 5.293365 24 C 4.796572 4.834773 5.807695 5.069925 4.718205 25 H 5.628980 5.791564 6.711096 6.100525 5.666967 26 H 4.761516 5.128886 6.157614 5.133260 5.098928 27 H 5.234824 4.670657 5.661603 4.959594 4.314146 28 O 3.058561 2.643833 3.720286 2.553828 2.697208 29 H 4.828658 3.641393 4.579811 3.104344 3.297091 30 C 5.492691 3.854471 4.765372 3.596336 3.208038 31 H 5.682847 3.603076 4.332771 3.418140 2.837443 32 O 6.840576 4.684041 5.369534 5.184402 3.674441 33 C 6.861922 4.456786 4.904986 5.162409 3.433161 34 O 5.950167 3.394008 3.698793 4.200035 2.414226 35 O 8.010980 5.598215 5.922003 6.367698 4.602313 36 Na 7.658604 5.157560 5.039776 6.096443 4.382662 37 C 6.887757 5.389678 6.281258 5.076744 4.713378 38 H 6.979433 5.860958 6.840644 5.516546 5.283002 39 H 7.606791 5.851398 6.693740 5.712944 5.022807 40 O 5.196965 3.630799 4.620802 3.691649 2.931896 41 H 5.901741 3.930551 4.770336 4.265284 3.006063 42 H 5.149248 4.658825 4.817405 5.596872 4.743677 43 C 7.557621 6.104637 6.882418 5.599307 5.522678 44 H 7.687900 5.940999 6.583114 5.480051 5.307842 45 H 7.081958 5.962428 6.744534 5.288768 5.564730 46 C 8.995689 7.613445 8.402538 7.121199 6.994881 47 H 9.566382 8.220515 8.940474 7.645205 7.657897 48 H 9.594379 7.984024 8.749571 7.621191 7.245468 49 H 9.114070 8.001723 8.874122 7.485327 7.438719 16 17 18 19 20 16 C 0.000000 17 C 1.543738 0.000000 18 H 2.155722 1.094558 0.000000 19 H 2.133545 1.093173 1.757524 0.000000 20 C 1.542882 2.563959 3.482292 2.694823 0.000000 21 H 2.137823 2.866322 3.744446 2.572045 1.091976 22 H 2.211960 2.765556 3.815706 2.896737 1.087452 23 H 2.185877 3.506872 4.317123 3.738472 1.091447 24 C 1.529964 2.529785 2.624451 2.819041 2.510968 25 H 2.130082 2.680434 2.788186 2.534286 2.799398 26 H 2.183519 3.488380 3.682118 3.758427 2.680381 27 H 2.178507 2.834861 2.499073 3.302709 3.467494 28 O 2.356632 3.503864 3.620237 4.380892 3.239141 29 H 4.845247 5.855033 5.653117 6.759519 5.742341 30 C 4.956541 5.751378 5.347971 6.658814 6.082669 31 H 5.510749 6.120267 5.670923 7.105782 6.682638 32 O 4.967930 4.884557 3.968825 5.670061 6.489900 33 C 5.265112 4.876878 3.957899 5.714801 6.779009 34 O 4.936742 4.568910 3.849183 5.533795 6.354446 35 O 6.238330 5.621156 4.623410 6.334709 7.756033 36 Na 6.677119 5.857346 5.111717 6.656526 8.028437 37 C 6.096230 6.926191 6.436670 7.733518 7.198847 38 H 5.905932 6.865033 6.436553 7.563892 6.903663 39 H 6.466801 7.097400 6.455957 7.877902 7.707379 40 O 3.839886 4.507699 4.024866 5.369719 5.131910 41 H 4.261340 4.517998 3.789709 5.376994 5.714528 42 H 3.506121 2.149059 2.454013 2.500917 4.168148 43 C 7.359129 8.261569 7.834045 9.113974 8.345617 44 H 7.730342 8.508968 8.044577 9.431377 8.779762 45 H 7.276225 8.323652 8.034943 9.177649 8.093328 46 C 8.561361 9.469359 8.984362 10.249825 9.540914 47 H 9.449539 10.391660 9.941868 11.203329 10.371824 48 H 8.877906 9.645792 9.049486 10.410884 9.977193 49 H 8.484353 9.483439 9.042775 10.181832 9.376104 21 22 23 24 25 21 H 0.000000 22 H 1.761499 0.000000 23 H 1.767979 1.775139 0.000000 24 C 2.639052 3.478405 2.813668 0.000000 25 H 2.489754 3.736820 3.280379 1.091772 0.000000 26 H 2.822936 3.740231 2.549189 1.090480 1.768782 27 H 3.690525 4.345225 3.755847 1.089491 1.777860 28 O 4.095866 3.810285 3.064511 2.631056 3.711228 29 H 6.527114 6.345011 5.362170 4.623015 5.674483 30 C 6.799310 6.714854 5.871890 4.609248 5.597127 31 H 7.475497 7.184954 6.542438 5.382193 6.373266 32 O 6.973210 7.043000 6.815858 4.617108 5.213387 33 C 7.326289 7.146929 7.223461 5.263817 5.836005 34 O 7.043618 6.569640 6.779531 5.275857 5.965450 35 O 8.214113 8.089421 8.295014 6.206350 6.625765 36 Na 8.634870 8.052972 8.633125 7.159956 7.651076 37 C 7.788677 7.949464 6.923238 5.425786 6.300104 38 H 7.384723 7.754573 6.563899 5.026894 5.829387 39 H 8.236601 8.461873 7.562260 5.731087 6.508126 40 O 5.756184 5.810325 5.114544 3.417856 4.352373 41 H 6.281534 6.317259 5.898341 3.904745 4.681759 42 H 4.530543 3.811833 5.136075 4.663445 4.780631 43 C 9.006761 9.042321 7.946497 6.791502 7.710255 44 H 9.514219 9.384021 8.442274 7.325221 8.277458 45 H 8.795864 8.762440 7.571799 6.794638 7.760245 46 C 10.105366 10.315570 9.119630 7.802563 8.624192 47 H 10.980764 11.109193 9.892421 8.761408 9.616425 48 H 10.502979 10.761602 9.657996 8.068246 8.828836 49 H 9.853881 10.221908 8.903121 7.587996 8.344045 26 27 28 29 30 26 H 0.000000 27 H 1.770056 0.000000 28 O 2.608646 2.598181 0.000000 29 H 4.348125 4.153919 2.572923 0.000000 30 C 4.523430 3.908697 2.925689 1.102151 0.000000 31 H 5.424967 4.655778 3.490115 1.765555 1.104414 32 O 5.195173 3.591647 4.260843 4.211976 3.241162 33 C 5.974120 4.354697 4.734760 4.933497 4.054458 34 O 5.962706 4.533237 4.279366 4.671063 3.994586 35 O 6.995909 5.290302 5.961793 6.169574 5.240734 36 Na 7.996236 6.468876 6.469052 6.966781 6.264078 37 C 5.207185 4.652674 4.212485 2.153395 1.537222 38 H 4.657011 4.337489 4.195635 2.490642 2.153857 39 H 5.672306 4.817262 4.818801 3.057951 2.158459 40 O 3.561842 2.606236 2.290461 2.042842 1.400142 41 H 4.322512 2.934238 3.179200 3.076940 2.187771 42 H 5.600986 4.816498 5.023033 7.219113 7.061160 43 C 6.464045 6.099938 5.256762 2.774242 2.563366 44 H 7.112094 6.591045 5.580232 3.093817 2.785829 45 H 6.338708 6.253632 5.062531 2.546843 2.789036 46 C 7.417229 7.080497 6.585337 4.204127 3.934629 47 H 8.335343 8.077588 7.369543 4.880665 4.741646 48 H 7.798839 7.241210 7.032259 4.766725 4.256657 49 H 7.097017 6.935042 6.627630 4.430157 4.260265 31 32 33 34 35 31 H 0.000000 32 O 3.216024 0.000000 33 C 3.735839 1.326735 0.000000 34 O 3.522545 2.253805 1.278063 0.000000 35 O 4.887664 2.233952 1.278082 2.236724 0.000000 36 Na 5.666538 3.996477 2.669814 2.331261 2.341215 37 C 2.163272 3.818877 4.864598 5.118182 5.881398 38 H 3.062550 4.279560 5.449856 5.767075 6.461298 39 H 2.512583 3.304767 4.401493 4.894384 5.255884 40 O 2.074164 2.409719 3.307074 3.367491 4.505623 41 H 2.386533 1.197229 2.152768 2.506178 3.304615 42 H 7.128811 5.769008 5.247714 4.687121 5.720558 43 C 2.778826 5.120676 6.020389 6.147917 7.004463 44 H 2.547367 5.095622 5.801673 5.843486 6.735884 45 H 3.097881 5.776287 6.634205 6.596399 7.713750 46 C 4.208627 6.067448 7.068379 7.383784 7.916119 47 H 4.883062 7.010305 7.930765 8.165389 8.773192 48 H 4.433000 5.805252 6.802184 7.272317 7.505721 49 H 4.774392 6.416850 7.531470 7.896026 8.402086 36 37 38 39 40 36 Na 0.000000 37 C 7.264941 0.000000 38 H 7.964656 1.097253 0.000000 39 H 6.867672 1.097053 1.759897 0.000000 40 O 5.660852 2.451734 2.681862 2.706875 0.000000 41 H 4.669746 3.017735 3.426499 2.824684 1.221205 42 H 5.162270 8.373629 8.524923 8.457306 5.932690 43 C 8.206134 1.532805 2.165418 2.163504 3.809205 44 H 7.751606 2.160065 3.067964 2.516390 4.095578 45 H 8.741874 2.159276 2.511529 3.066056 4.084229 46 C 9.344881 2.559278 2.798941 2.789363 5.010389 47 H 10.076627 3.510510 3.802056 3.794183 5.930205 48 H 9.078162 2.826367 3.161962 2.611514 5.187373 49 H 9.944698 2.827035 2.622550 3.149338 5.180061 41 42 43 44 45 41 H 0.000000 42 H 5.672654 0.000000 43 C 4.374997 9.621853 0.000000 44 H 4.468116 9.658444 1.096987 0.000000 45 H 4.873683 9.725777 1.097035 1.753884 0.000000 46 C 5.476144 10.923514 1.532017 2.158717 2.159604 47 H 6.415131 11.793475 2.183759 2.499799 2.501398 48 H 5.420375 11.036634 2.180134 2.523229 3.077240 49 H 5.763361 11.097976 2.180553 3.076879 2.524353 46 47 48 49 46 C 0.000000 47 H 1.093980 0.000000 48 H 1.094758 1.767348 0.000000 49 H 1.094797 1.767476 1.766809 0.000000 Symmetry turned off by external request. Stoichiometry C14H28NNaO5 Framework group C1[X(C14H28NNaO5)] Deg. of freedom 141 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2719758 0.1908990 0.1383283 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -38.39457 -19.23602 -19.07433 -19.07158 -19.05040 Alpha occ. eigenvalues -- -19.04953 -14.50135 -10.27770 -10.25535 -10.25245 Alpha occ. eigenvalues -- -10.19266 -10.18705 -10.18310 -10.18185 -10.18078 Alpha occ. eigenvalues -- -10.17942 -10.17219 -10.16482 -10.16152 -10.15523 Alpha occ. eigenvalues -- -10.15353 -2.15291 -1.22431 -1.09068 -1.09032 Alpha occ. eigenvalues -- -1.08947 -1.04605 -0.96117 -0.92818 -0.92043 Alpha occ. eigenvalues -- -0.90257 -0.84666 -0.78926 -0.78409 -0.74673 Alpha occ. eigenvalues -- -0.71446 -0.70568 -0.70158 -0.69887 -0.63575 Alpha occ. eigenvalues -- -0.62259 -0.60957 -0.57670 -0.56861 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eigenvalues -- 0.08859 0.09040 0.09333 0.09540 0.09806 Alpha virt. eigenvalues -- 0.10051 0.10194 0.10532 0.10780 0.10962 Alpha virt. eigenvalues -- 0.11407 0.11830 0.12029 0.12058 0.12191 Alpha virt. eigenvalues -- 0.12923 0.13341 0.13832 0.14101 0.14348 Alpha virt. eigenvalues -- 0.14691 0.14915 0.15255 0.15648 0.15799 Alpha virt. eigenvalues -- 0.15936 0.16059 0.16236 0.16643 0.16836 Alpha virt. eigenvalues -- 0.17120 0.17241 0.17365 0.17865 0.18029 Alpha virt. eigenvalues -- 0.18484 0.18859 0.19104 0.19386 0.19661 Alpha virt. eigenvalues -- 0.20003 0.20193 0.20389 0.21145 0.21189 Alpha virt. eigenvalues -- 0.21443 0.21838 0.22072 0.22187 0.22464 Alpha virt. eigenvalues -- 0.22689 0.23294 0.23609 0.23833 0.23964 Alpha virt. eigenvalues -- 0.24385 0.24509 0.25229 0.25456 0.25879 Alpha virt. eigenvalues -- 0.26023 0.26418 0.26482 0.26506 0.27072 Alpha virt. eigenvalues -- 0.27484 0.27843 0.28267 0.28715 0.28856 Alpha virt. eigenvalues -- 0.29149 0.29280 0.29708 0.30152 0.30353 Alpha virt. eigenvalues -- 0.31216 0.31480 0.31766 0.32043 0.32099 Alpha virt. eigenvalues -- 0.32798 0.32992 0.33362 0.33533 0.33932 Alpha virt. eigenvalues -- 0.34311 0.34774 0.34964 0.35809 0.35958 Alpha virt. eigenvalues -- 0.36474 0.36868 0.37190 0.37751 0.38377 Alpha virt. eigenvalues -- 0.39286 0.39552 0.40141 0.40586 0.40896 Alpha virt. eigenvalues -- 0.41379 0.41907 0.42595 0.43192 0.43324 Alpha virt. eigenvalues -- 0.44229 0.44867 0.45283 0.46303 0.46767 Alpha virt. eigenvalues -- 0.47268 0.47922 0.48507 0.49214 0.49496 Alpha virt. eigenvalues -- 0.49874 0.50239 0.50404 0.51126 0.52363 Alpha virt. eigenvalues -- 0.52575 0.52668 0.53202 0.53556 0.54072 Alpha virt. eigenvalues -- 0.54628 0.55504 0.55740 0.56878 0.57160 Alpha virt. eigenvalues -- 0.57820 0.58447 0.58522 0.59082 0.59797 Alpha virt. eigenvalues -- 0.60435 0.60558 0.60967 0.61277 0.61804 Alpha virt. eigenvalues -- 0.62615 0.63213 0.63470 0.64141 0.64358 Alpha virt. eigenvalues -- 0.64496 0.64942 0.65351 0.66357 0.66560 Alpha virt. eigenvalues -- 0.66946 0.67195 0.67845 0.68000 0.68395 Alpha virt. eigenvalues -- 0.69191 0.69255 0.69327 0.69673 0.70072 Alpha virt. eigenvalues -- 0.70599 0.71542 0.72007 0.72557 0.73208 Alpha virt. eigenvalues -- 0.74263 0.74439 0.74674 0.75173 0.75554 Alpha virt. eigenvalues -- 0.76273 0.77011 0.77329 0.77661 0.78222 Alpha virt. eigenvalues -- 0.78615 0.79125 0.79494 0.79888 0.80600 Alpha virt. eigenvalues -- 0.80982 0.82168 0.82309 0.82765 0.84400 Alpha virt. eigenvalues -- 0.86826 0.87545 0.88009 0.89766 0.92668 Alpha virt. eigenvalues -- 0.93319 0.94353 0.95100 0.96089 0.97142 Alpha virt. eigenvalues -- 0.98025 0.98816 0.99298 1.01623 1.03762 Alpha virt. eigenvalues -- 1.05118 1.07236 1.07825 1.10248 1.11597 Alpha virt. eigenvalues -- 1.13097 1.13546 1.14292 1.15317 1.16000 Alpha virt. eigenvalues -- 1.16619 1.17884 1.18912 1.19674 1.20351 Alpha virt. eigenvalues -- 1.20888 1.22336 1.23519 1.24196 1.24648 Alpha virt. eigenvalues -- 1.25376 1.26453 1.27187 1.28053 1.29386 Alpha virt. eigenvalues -- 1.29806 1.30693 1.31850 1.32381 1.33254 Alpha virt. eigenvalues -- 1.35033 1.36502 1.37903 1.38753 1.39418 Alpha virt. eigenvalues -- 1.42010 1.42788 1.43724 1.44815 1.45166 Alpha virt. eigenvalues -- 1.45479 1.46382 1.46596 1.47110 1.48378 Alpha virt. eigenvalues -- 1.48660 1.49202 1.49804 1.51657 1.52223 Alpha virt. eigenvalues -- 1.52687 1.54073 1.54765 1.55038 1.55776 Alpha virt. eigenvalues -- 1.56301 1.56555 1.57360 1.57815 1.58433 Alpha virt. eigenvalues -- 1.58750 1.59264 1.59645 1.60698 1.61213 Alpha virt. eigenvalues -- 1.61973 1.62393 1.63072 1.63334 1.64281 Alpha virt. eigenvalues -- 1.65246 1.66294 1.66579 1.67134 1.67368 Alpha virt. eigenvalues -- 1.68385 1.68786 1.69927 1.70065 1.70353 Alpha virt. eigenvalues -- 1.71047 1.71628 1.72255 1.72790 1.73326 Alpha virt. eigenvalues -- 1.73605 1.74348 1.74601 1.75223 1.76127 Alpha virt. eigenvalues -- 1.77000 1.77638 1.78307 1.78859 1.80237 Alpha virt. eigenvalues -- 1.80664 1.80873 1.81914 1.83180 1.83912 Alpha virt. eigenvalues -- 1.84483 1.85882 1.87015 1.87627 1.88424 Alpha virt. eigenvalues -- 1.88639 1.89415 1.90126 1.90526 1.91103 Alpha virt. eigenvalues -- 1.91747 1.92471 1.94280 1.94827 1.96913 Alpha virt. eigenvalues -- 2.00106 2.01827 2.02870 2.03468 2.04089 Alpha virt. eigenvalues -- 2.05552 2.07837 2.07921 2.09080 2.09951 Alpha virt. eigenvalues -- 2.11237 2.12042 2.13488 2.14309 2.15727 Alpha virt. eigenvalues -- 2.16510 2.17579 2.18870 2.19583 2.20066 Alpha virt. eigenvalues -- 2.21589 2.22219 2.23555 2.23864 2.26430 Alpha virt. eigenvalues -- 2.27018 2.27293 2.28845 2.30524 2.31062 Alpha virt. eigenvalues -- 2.31934 2.35205 2.36699 2.38441 2.39116 Alpha virt. eigenvalues -- 2.39290 2.40443 2.40766 2.43867 2.45347 Alpha virt. eigenvalues -- 2.46790 2.47812 2.49088 2.49100 2.50413 Alpha virt. eigenvalues -- 2.50936 2.51589 2.52447 2.53647 2.53979 Alpha virt. eigenvalues -- 2.54302 2.54782 2.55212 2.55313 2.55746 Alpha virt. eigenvalues -- 2.56631 2.57195 2.58569 2.59761 2.60373 Alpha virt. eigenvalues -- 2.60709 2.61130 2.62291 2.62617 2.63895 Alpha virt. eigenvalues -- 2.64940 2.65306 2.65823 2.66955 2.67377 Alpha virt. eigenvalues -- 2.69325 2.70914 2.71286 2.71647 2.71980 Alpha virt. eigenvalues -- 2.72051 2.73701 2.74784 2.75671 2.76640 Alpha virt. eigenvalues -- 2.77450 2.77699 2.80124 2.81001 2.81839 Alpha virt. eigenvalues -- 2.83940 2.84597 2.86964 2.88077 2.88566 Alpha virt. eigenvalues -- 2.89301 2.89406 2.90370 2.90459 2.91162 Alpha virt. eigenvalues -- 2.92500 2.93848 2.94399 2.94984 2.96419 Alpha virt. eigenvalues -- 2.97340 2.98422 3.00265 3.01852 3.02523 Alpha virt. eigenvalues -- 3.03248 3.04493 3.06245 3.09541 3.10739 Alpha virt. eigenvalues -- 3.11627 3.12954 3.14153 3.17798 3.20251 Alpha virt. eigenvalues -- 3.20658 3.23875 3.24886 3.26646 3.27534 Alpha virt. eigenvalues -- 3.28066 3.28929 3.30267 3.31515 3.33763 Alpha virt. eigenvalues -- 3.37064 3.37908 3.40736 3.45289 3.48780 Alpha virt. eigenvalues -- 3.49128 3.60105 3.67136 3.68031 3.68495 Alpha virt. eigenvalues -- 3.72896 3.76446 3.77155 3.78215 3.78769 Alpha virt. eigenvalues -- 3.79391 3.80561 3.81342 3.81609 3.81679 Alpha virt. eigenvalues -- 3.81878 3.83836 3.84539 3.84699 3.87258 Alpha virt. eigenvalues -- 3.87762 3.88872 3.90338 3.98955 4.01256 Alpha virt. eigenvalues -- 4.08609 4.12134 4.14594 4.15581 4.16015 Alpha virt. eigenvalues -- 4.18351 4.24023 4.27469 4.29516 4.32523 Alpha virt. eigenvalues -- 4.35052 4.36486 4.52548 4.62365 4.69431 Alpha virt. eigenvalues -- 4.71651 4.82118 5.07770 5.12691 5.12982 Alpha virt. eigenvalues -- 5.15726 5.17283 5.19156 5.22870 5.26489 Alpha virt. eigenvalues -- 5.30099 5.38531 5.59467 5.79765 5.93689 Alpha virt. eigenvalues -- 5.95948 6.08992 23.71978 23.79778 23.84950 Alpha virt. eigenvalues -- 23.87473 23.89385 23.90069 23.92357 23.95093 Alpha virt. eigenvalues -- 23.96488 23.97445 23.98100 23.98545 24.00427 Alpha virt. eigenvalues -- 24.02279 35.47079 49.92473 49.94716 50.00779 Alpha virt. eigenvalues -- 50.02598 50.04851 96.48865 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 9.380873 -1.865138 0.558622 -0.007255 0.021652 -0.174826 2 C -1.865138 13.850248 -4.341658 -0.033455 -0.044993 1.177573 3 C 0.558622 -4.341658 10.521768 0.390934 0.392554 -1.660418 4 H -0.007255 -0.033455 0.390934 0.463633 -0.023275 -0.004193 5 H 0.021652 -0.044993 0.392554 -0.023275 0.500799 -0.012516 6 C -0.174826 1.177573 -1.660418 -0.004193 -0.012516 7.143276 7 H -0.010910 0.000711 -0.017304 0.004919 -0.006900 0.423024 8 C -0.092052 -0.105815 -1.116061 -0.028936 0.019801 0.114589 9 H 0.028684 -0.094432 -0.003970 0.000337 0.002211 0.006124 10 H -0.019932 0.072766 -0.035141 -0.000329 -0.000779 0.032263 11 H 0.006359 -0.008367 0.033879 -0.000313 -0.000097 -0.013151 12 C 0.258593 -0.947588 0.414811 0.043579 -0.022137 -0.147163 13 H 0.037453 -0.183134 0.038193 -0.001369 0.001310 -0.001924 14 H -0.034583 0.062282 0.041092 0.000196 -0.000457 -0.003820 15 H 0.025824 -0.084435 0.003134 0.005474 -0.000246 -0.009710 16 C -1.514914 -1.678588 0.766302 -0.046367 -0.005351 0.314667 17 C 0.339230 0.181767 0.157397 0.014143 0.008319 -1.055978 18 H -0.013187 -0.019806 -0.007242 0.003837 0.000018 -0.010992 19 H 0.019169 0.002708 0.013528 -0.000104 -0.000231 -0.043778 20 C 0.039815 -0.260814 0.153377 -0.012070 -0.001702 -0.060888 21 H 0.028796 0.006090 -0.005454 0.000015 -0.000005 0.010207 22 H -0.023079 0.014416 -0.015783 -0.000154 0.000027 0.030813 23 H -0.004100 -0.043763 0.007076 0.000016 0.000004 -0.010012 24 C 0.223290 0.188821 0.019165 0.010127 -0.000337 -0.094498 25 H 0.032160 0.005157 0.000334 0.000006 0.000001 0.004048 26 H -0.035061 -0.010292 -0.006012 0.000025 -0.000001 0.000831 27 H 0.006102 -0.007044 0.005543 0.000293 0.000013 -0.002580 28 O -0.331594 0.129227 0.004503 0.000410 -0.000731 0.036920 29 H -0.008823 0.008524 0.002451 -0.000014 0.000002 0.000215 30 C -0.019570 -0.023947 0.008860 0.001885 -0.000115 -0.006440 31 H 0.007014 -0.011159 -0.000165 -0.000022 0.000000 -0.000455 32 O -0.002689 0.017224 0.001207 -0.000446 -0.000064 -0.006256 33 C 0.009440 0.041674 -0.090492 0.006564 0.000718 0.052049 34 O 0.002866 -0.107046 0.108195 -0.013617 0.000175 -0.056386 35 O 0.002732 -0.008052 -0.001819 0.001275 0.000016 0.004424 36 Na 0.000906 0.009357 -0.002265 -0.001153 -0.000219 -0.004894 37 C -0.028186 -0.056772 0.043724 0.000247 -0.000021 -0.006174 38 H 0.001447 -0.001163 0.000048 0.000000 0.000000 -0.000018 39 H -0.000223 0.000323 -0.000030 -0.000001 0.000000 0.000022 40 O 0.131401 -0.128927 0.034420 -0.000978 -0.000111 -0.009544 41 H -0.006786 0.017155 -0.011993 0.000273 0.000012 0.003595 42 H -0.001924 0.028626 -0.085402 -0.006710 -0.004267 0.472883 43 C -0.003170 -0.001464 -0.001366 -0.000009 0.000001 -0.000173 44 H 0.000077 -0.000158 -0.000003 0.000000 0.000000 -0.000001 45 H -0.000191 0.000231 0.000004 0.000000 0.000000 0.000004 46 C -0.000832 -0.002071 0.000292 -0.000002 0.000000 -0.000084 47 H 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 48 H -0.000003 0.000006 0.000000 0.000000 0.000000 0.000000 49 H 0.000005 0.000000 -0.000001 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 N -0.010910 -0.092052 0.028684 -0.019932 0.006359 0.258593 2 C 0.000711 -0.105815 -0.094432 0.072766 -0.008367 -0.947588 3 C -0.017304 -1.116061 -0.003970 -0.035141 0.033879 0.414811 4 H 0.004919 -0.028936 0.000337 -0.000329 -0.000313 0.043579 5 H -0.006900 0.019801 0.002211 -0.000779 -0.000097 -0.022137 6 C 0.423024 0.114589 0.006124 0.032263 -0.013151 -0.147163 7 H 0.506603 -0.015684 0.000566 -0.002651 -0.000020 0.006234 8 C -0.015684 7.158505 0.467855 0.329507 0.362405 -0.419304 9 H 0.000566 0.467855 0.483557 -0.022309 -0.021151 -0.039389 10 H -0.002651 0.329507 -0.022309 0.511579 -0.025964 0.003020 11 H -0.000020 0.362405 -0.021151 -0.025964 0.488230 0.009179 12 C 0.006234 -0.419304 -0.039389 0.003020 0.009179 6.144409 13 H 0.000005 -0.016761 0.001898 -0.000038 -0.000150 0.474020 14 H 0.000035 -0.017466 -0.000648 0.000116 0.003300 0.319924 15 H 0.000083 0.000852 0.000432 -0.000358 -0.000042 0.424165 16 C 0.012600 -0.160784 0.007931 0.007384 -0.035861 0.115625 17 C -0.018193 0.003796 -0.004489 -0.014128 0.005942 0.093051 18 H 0.004619 -0.008697 0.000015 -0.000134 0.000010 0.006691 19 H -0.006258 0.001937 -0.000006 0.000021 0.000003 -0.001291 20 C -0.028844 0.060844 0.004119 -0.001343 0.014279 -0.033945 21 H 0.000464 0.004146 -0.000030 0.000256 -0.000051 0.000522 22 H -0.001669 0.001921 0.000232 0.001290 -0.000037 -0.005727 23 H 0.000029 0.015441 -0.000049 -0.000131 0.000445 0.001300 24 C 0.010114 -0.062695 0.000697 -0.004772 0.001032 0.010293 25 H -0.000030 -0.001621 0.000000 -0.000003 0.000003 -0.000321 26 H 0.000028 0.005345 0.000000 -0.000009 0.000022 0.001467 27 H 0.000052 -0.001606 -0.000002 -0.000018 0.000000 -0.000211 28 O 0.000506 -0.003917 -0.002471 0.003879 -0.003407 -0.064417 29 H 0.000000 -0.004607 -0.000006 -0.000002 -0.000040 -0.002397 30 C 0.000145 -0.008575 -0.000188 -0.000254 0.000374 0.023848 31 H 0.000000 0.000972 0.000000 0.000000 0.000002 0.010083 32 O 0.000011 -0.000344 0.000002 0.000000 0.000003 -0.001502 33 C -0.000220 0.002855 -0.000025 0.000001 -0.000091 -0.005211 34 O -0.000089 0.002343 -0.000008 0.000016 0.000024 0.029447 35 O 0.000002 -0.000423 0.000000 0.000000 0.000000 0.001624 36 Na 0.000185 0.001694 0.000024 -0.000028 0.000084 -0.007207 37 C 0.000012 -0.003662 -0.000007 -0.000033 -0.000178 -0.012733 38 H 0.000000 0.000044 0.000000 0.000000 0.000000 0.000807 39 H 0.000000 -0.000002 0.000000 0.000000 0.000000 -0.000264 40 O 0.000040 0.017647 0.000038 0.000069 0.000156 0.008839 41 H 0.000000 0.002507 0.000000 0.000000 -0.000001 -0.000047 42 H -0.030171 -0.000134 -0.000061 -0.000139 0.000027 -0.001915 43 C 0.000000 0.000492 -0.000007 -0.000001 0.000016 0.002265 44 H 0.000000 0.000007 0.000000 0.000000 0.000000 0.000208 45 H 0.000000 -0.000011 0.000000 0.000000 0.000000 -0.000299 46 C 0.000000 0.000201 0.000000 0.000000 0.000000 0.000966 47 H 0.000000 0.000000 0.000000 0.000000 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-0.000173 -0.000644 0.000000 -0.000002 29 H -0.010465 -0.001290 0.006263 -0.000788 0.000004 0.000003 30 C 0.589947 -0.010274 -0.018935 -0.249482 0.006137 0.000877 31 H -0.015995 0.006144 -0.001580 -0.001967 0.000026 -0.000046 32 O 0.001710 0.000129 -0.000052 0.000510 0.000000 -0.000029 33 C 0.000201 0.000120 0.000013 -0.000216 0.000000 -0.000029 34 O 0.001936 0.000012 -0.000002 0.000048 0.000000 0.000000 35 O 0.000375 0.000002 0.000000 0.000163 0.000000 0.000000 36 Na 0.000007 0.000056 0.000045 -0.000277 -0.000010 0.000047 37 C -0.624203 -0.046682 -0.048234 0.265285 0.018930 -0.025712 38 H -0.075459 0.008845 -0.009327 0.004481 -0.000063 -0.000951 39 H -0.078606 -0.008789 0.008978 0.006640 -0.000118 0.004659 40 O 0.032584 -0.000029 -0.000700 -0.005392 0.000082 -0.000123 41 H 0.002789 -0.000072 0.000075 -0.000705 0.000001 0.000014 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 C 5.655875 0.438299 0.440322 -0.120491 -0.042759 -0.027354 44 H 0.438299 0.575562 -0.041024 -0.052423 -0.005382 -0.008363 45 H 0.440322 -0.041024 0.576532 -0.042308 -0.005422 0.008449 46 C -0.120491 -0.052423 -0.042308 5.580048 0.391159 0.415991 47 H -0.042759 -0.005382 -0.005422 0.391159 0.553257 -0.026878 48 H -0.027354 -0.008363 0.008449 0.415991 -0.026878 0.558956 49 H -0.025023 0.008488 -0.008443 0.410546 -0.027047 -0.035207 49 1 N 0.000005 2 C 0.000000 3 C -0.000001 4 H 0.000000 5 H 0.000000 6 C 0.000000 7 H 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 C -0.000013 17 C 0.000000 18 H 0.000000 19 H 0.000000 20 C -0.000001 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 C 0.000013 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 O 0.000006 29 H -0.000028 30 C -0.000274 31 H 0.000018 32 O 0.000008 33 C 0.000021 34 O 0.000000 35 O 0.000000 36 Na -0.000007 37 C -0.021543 38 H 0.004599 39 H -0.000922 40 O -0.000018 41 H -0.000007 42 H 0.000000 43 C -0.025023 44 H 0.008488 45 H -0.008443 46 C 0.410546 47 H -0.027047 48 H -0.035207 49 H 0.559205 Mulliken atomic charges: 1 1 N 0.036517 2 C 0.255195 3 C -0.318835 4 H 0.232579 5 H 0.176924 6 C -0.430653 7 H 0.167953 8 C -0.506552 9 H 0.184525 10 H 0.166330 11 H 0.183147 12 C -0.691890 13 H 0.169228 14 H 0.170526 15 H 0.239819 16 C -0.075451 17 C -0.246134 18 H 0.188458 19 H 0.184921 20 C -0.503069 21 H 0.184838 22 H 0.162881 23 H 0.183631 24 C -0.512388 25 H 0.176619 26 H 0.175761 27 H 0.200888 28 O 0.424827 29 H 0.126408 30 C -0.391268 31 H 0.111443 32 O -0.637291 33 C 0.325191 34 O -0.616607 35 O -0.605540 36 Na 0.840753 37 C -0.143514 38 H 0.131465 39 H 0.134505 40 O -0.507956 41 H 0.531392 42 H 0.182876 43 C -0.145103 44 H 0.136525 45 H 0.135731 46 C -0.599017 47 H 0.138080 48 H 0.135705 49 H 0.135626 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.036517 2 C 0.255195 3 C 0.090667 6 C -0.079824 8 C 0.027451 12 C -0.112317 16 C -0.075451 17 C 0.127245 20 C 0.028281 24 C 0.040880 28 O 0.424827 30 C -0.153417 32 O -0.105898 33 C 0.325191 34 O -0.616607 35 O -0.605540 36 Na 0.840753 37 C 0.122457 40 O -0.507956 43 C 0.127152 46 C -0.189607 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 12176.1760 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 13.0337 Y= -10.8887 Z= 8.2352 Tot= 18.8748 Quadrupole moment (field-independent basis, Debye-Ang): XX= -161.3165 YY= -126.3784 ZZ= -120.0366 XY= 43.4748 XZ= -6.6854 YZ= 32.2252 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.4060 YY= 9.5321 ZZ= 15.8739 XY= 43.4748 XZ= -6.6854 YZ= 32.2252 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1138.5478 YYY= -119.5396 ZZZ= 6.9198 XYY= 442.7759 XXY= -79.9496 XXZ= 38.5238 XZZ= 355.4757 YZZ= -16.6397 YYZ= 114.1421 XYZ= -12.9102 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -11394.5071 YYYY= -4091.1810 ZZZZ= -1300.5342 XXXY= 1121.6951 XXXZ= -209.1613 YYYX= 1371.3944 YYYZ= 435.6695 ZZZX= -20.2525 ZZZY= 0.6930 XXYY= -2602.8091 XXZZ= -2081.5190 YYZZ= -779.1052 XXYZ= 64.7774 YYXZ= -33.1705 ZZXY= 370.9502 N-N= 1.942660308780D+03 E-N=-6.571769348430D+03 KE= 1.139083841263D+03 1\1\GINC-NODE-SW-109\FTS\RB3LYP\6-311+G(d,p)\C14H28N1Na1O5\APB46\31-Oc t-2015\0\\# opt=(ts,calcfc,noeigentest) freq rb3lyp/6-311+g(d,p) scrf= (cpcm,solvent=water) geom=(nocrowd) NoSymm\\FM143\\0,1\N,-2.0079252069 ,-1.6967411321,0.0376014419\C,-1.2270212093,-1.5553416605,1.3563696454 \C,0.1231428734,-0.8706030873,1.0541038598\H,-0.0718727001,0.192816713 3,0.8853104808\H,0.7259480193,-0.9499611815,1.9630704344\C,0.867561282 ,-1.4572957728,-0.1442816089\H,1.1707922491,-2.4909181138,0.0454510348 \C,-1.0512138762,-2.9728867359,1.9425760621\H,-0.6638280957,-2.8547106 15,2.9566231702\H,-0.3460502786,-3.5866728077,1.3865455718\H,-2.007900 4602,-3.4950190703,2.0031395578\C,-2.0631746995,-0.6982746623,2.306738 4232\H,-1.4782831771,-0.5649246877,3.219625336\H,-3.0020284255,-1.1848 139189,2.5721780748\H,-2.2575838076,0.2819687629,1.8713128189\C,-1.350 1854531,-2.0966555686,-1.293931903\C,0.004030616,-1.3634022407,-1.4014 732332\H,-0.1905488378,-0.3104586143,-1.6284200066\H,0.5228531366,-1.7 844207835,-2.2666859212\C,-1.1887473025,-3.6310189834,-1.306180132\H,- 0.9113684691,-3.9187403396,-2.3223930184\H,-0.4113083236,-3.987897651, -0.6347806731\H,-2.1297825502,-4.1251115568,-1.0580250835\C,-2.2894912 142,-1.6703918126,-2.4238851052\H,-1.760099231,-1.8238038525,-3.366315 4592\H,-3.1999487684,-2.2703235079,-2.4410899457\H,-2.5672154462,-0.62 05655023,-2.335991799\O,-3.1875492958,-1.4671113825,0.0407900206\H,-5. 318394088,-0.2110888561,0.749196746\C,-5.0383749573,0.7774911658,0.350 4032337\H,-4.7826421952,1.4027998158,1.2240853981\O,-2.7124296838,2.66 37055517,-0.8894772311\C,-1.6954879146,3.0236304703,-0.1171373738\O,-1 .3967173553,2.3215028053,0.9081419018\O,-1.041058737,4.0744933298,-0.4 347905311\Na,0.3659676813,3.7622119498,1.4102143705\C,-6.2680354395,1. 3796649038,-0.348434357\H,-6.52563132,0.747158339,-1.2072384663\H,-6.0 007197598,2.3641113184,-0.7520826098\O,-3.9401997829,0.6262028516,-0.5 048865117\H,-3.2731715256,1.6438705547,-0.6086513287\H,1.790819344,-0. 8942084572,-0.3034314711\C,-7.4826123723,1.5159870133,0.5766123373\H,- 7.2128485696,2.1349483996,1.4411902109\H,-7.7445503858,0.5291190472,0. 9778186765\C,-8.7062031589,2.1226022835,-0.117591422\H,-9.5542273191,2 .2067441911,0.5683875898\H,-8.4861743995,3.1247860923,-0.4993117074\H, -9.023837989,1.5077452958,-0.9659071983\\Version=EM64L-G09RevA.02\HF=- 1143.8584777\RMSD=7.522e-09\RMSF=1.236e-06\Dipole=5.1278331,-4.2839636 ,3.2399679\Quadrupole=-18.8887617,7.0868931,11.8018686,32.3224367,-4.9 704598,23.9586834\PG=C01 [X(C14H28N1Na1O5)]\\@ Money is a good servant but a bad master. -- French Proverb Job cpu time: 1 days 3 hours 17 minutes 4.9 seconds. File lengths (MBytes): RWF= 1951 Int= 0 D2E= 0 Chk= 38 Scr= 1 Normal termination of Gaussian 09 at Sat Oct 31 16:16:39 2015. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Fr eq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=1,15=1,40=1/2; 3/5=4,6=6,7=111,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,72=1,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,53=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,30=1/3; 99//99; ----- FM143 ----- Redundant internal coordinates taken from checkpoint file: FM143.chk Charge = 0 Multiplicity = 1 N,0,-2.0079252069,-1.6967411321,0.0376014419 C,0,-1.2270212093,-1.5553416605,1.3563696454 C,0,0.1231428734,-0.8706030873,1.0541038598 H,0,-0.0718727001,0.1928167133,0.8853104808 H,0,0.7259480193,-0.9499611815,1.9630704344 C,0,0.867561282,-1.4572957728,-0.1442816089 H,0,1.1707922491,-2.4909181138,0.0454510348 C,0,-1.0512138762,-2.9728867359,1.9425760621 H,0,-0.6638280957,-2.854710615,2.9566231702 H,0,-0.3460502786,-3.5866728077,1.3865455718 H,0,-2.0079004602,-3.4950190703,2.0031395578 C,0,-2.0631746995,-0.6982746623,2.3067384232 H,0,-1.4782831771,-0.5649246877,3.219625336 H,0,-3.0020284255,-1.1848139189,2.5721780748 H,0,-2.2575838076,0.2819687629,1.8713128189 C,0,-1.3501854531,-2.0966555686,-1.293931903 C,0,0.004030616,-1.3634022407,-1.4014732332 H,0,-0.1905488378,-0.3104586143,-1.6284200066 H,0,0.5228531366,-1.7844207835,-2.2666859212 C,0,-1.1887473025,-3.6310189834,-1.306180132 H,0,-0.9113684691,-3.9187403396,-2.3223930184 H,0,-0.4113083236,-3.987897651,-0.6347806731 H,0,-2.1297825502,-4.1251115568,-1.0580250835 C,0,-2.2894912142,-1.6703918126,-2.4238851052 H,0,-1.760099231,-1.8238038525,-3.3663154592 H,0,-3.1999487684,-2.2703235079,-2.4410899457 H,0,-2.5672154462,-0.6205655023,-2.335991799 O,0,-3.1875492958,-1.4671113825,0.0407900206 H,0,-5.318394088,-0.2110888561,0.749196746 C,0,-5.0383749573,0.7774911658,0.3504032337 H,0,-4.7826421952,1.4027998158,1.2240853981 O,0,-2.7124296838,2.6637055517,-0.8894772311 C,0,-1.6954879146,3.0236304703,-0.1171373738 O,0,-1.3967173553,2.3215028053,0.9081419018 O,0,-1.041058737,4.0744933298,-0.4347905311 Na,0,0.3659676813,3.7622119498,1.4102143705 C,0,-6.2680354395,1.3796649038,-0.348434357 H,0,-6.52563132,0.747158339,-1.2072384663 H,0,-6.0007197598,2.3641113184,-0.7520826098 O,0,-3.9401997829,0.6262028516,-0.5048865117 H,0,-3.2731715256,1.6438705547,-0.6086513287 H,0,1.790819344,-0.8942084572,-0.3034314711 C,0,-7.4826123723,1.5159870133,0.5766123373 H,0,-7.2128485696,2.1349483996,1.4411902109 H,0,-7.7445503858,0.5291190472,0.9778186765 C,0,-8.7062031589,2.1226022835,-0.117591422 H,0,-9.5542273191,2.2067441911,0.5683875898 H,0,-8.4861743995,3.1247860923,-0.4993117074 H,0,-9.023837989,1.5077452958,-0.9659071983 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5391 calculate D2E/DX2 analytically ! ! R2 R(1,16) 1.538 calculate D2E/DX2 analytically ! ! R3 R(1,28) 1.2018 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5438 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.544 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.5287 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.0943 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.0936 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.5279 calculate D2E/DX2 analytically ! ! R10 R(4,34) 2.5074 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.0938 calculate D2E/DX2 analytically ! ! R12 R(6,17) 1.5281 calculate D2E/DX2 analytically ! ! R13 R(6,42) 1.0931 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.0919 calculate D2E/DX2 analytically ! ! R15 R(8,10) 1.0877 calculate D2E/DX2 analytically ! ! R16 R(8,11) 1.0916 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.0924 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.0902 calculate D2E/DX2 analytically ! ! R19 R(12,15) 1.0901 calculate D2E/DX2 analytically ! ! R20 R(15,34) 2.4142 calculate D2E/DX2 analytically ! ! R21 R(15,40) 2.9319 calculate D2E/DX2 analytically ! ! R22 R(16,17) 1.5437 calculate D2E/DX2 analytically ! ! R23 R(16,20) 1.5429 calculate D2E/DX2 analytically ! ! R24 R(16,24) 1.53 calculate D2E/DX2 analytically ! ! R25 R(17,18) 1.0946 calculate D2E/DX2 analytically ! ! R26 R(17,19) 1.0932 calculate D2E/DX2 analytically ! ! R27 R(20,21) 1.092 calculate D2E/DX2 analytically ! ! R28 R(20,22) 1.0875 calculate D2E/DX2 analytically ! ! R29 R(20,23) 1.0914 calculate D2E/DX2 analytically ! ! R30 R(24,25) 1.0918 calculate D2E/DX2 analytically ! ! R31 R(24,26) 1.0905 calculate D2E/DX2 analytically ! ! R32 R(24,27) 1.0895 calculate D2E/DX2 analytically ! ! R33 R(27,40) 2.6062 calculate D2E/DX2 analytically ! ! R34 R(28,29) 2.5729 calculate D2E/DX2 analytically ! ! R35 R(28,30) 2.9257 calculate D2E/DX2 analytically ! ! R36 R(28,40) 2.2905 calculate D2E/DX2 analytically ! ! R37 R(29,30) 1.1022 calculate D2E/DX2 analytically ! ! R38 R(30,31) 1.1044 calculate D2E/DX2 analytically ! ! R39 R(30,37) 1.5372 calculate D2E/DX2 analytically ! ! R40 R(30,40) 1.4001 calculate D2E/DX2 analytically ! ! R41 R(32,33) 1.3267 calculate D2E/DX2 analytically ! ! R42 R(32,41) 1.1972 calculate D2E/DX2 analytically ! ! R43 R(33,34) 1.2781 calculate D2E/DX2 analytically ! ! R44 R(33,35) 1.2781 calculate D2E/DX2 analytically ! ! R45 R(33,36) 2.6698 calculate D2E/DX2 analytically ! ! R46 R(34,36) 2.3313 calculate D2E/DX2 analytically ! ! R47 R(35,36) 2.3412 calculate D2E/DX2 analytically ! ! R48 R(37,38) 1.0973 calculate D2E/DX2 analytically ! ! R49 R(37,39) 1.0971 calculate D2E/DX2 analytically ! ! R50 R(37,43) 1.5328 calculate D2E/DX2 analytically ! ! R51 R(40,41) 1.2212 calculate D2E/DX2 analytically ! ! R52 R(43,44) 1.097 calculate D2E/DX2 analytically ! ! R53 R(43,45) 1.097 calculate D2E/DX2 analytically ! ! R54 R(43,46) 1.532 calculate D2E/DX2 analytically ! ! R55 R(46,47) 1.094 calculate D2E/DX2 analytically ! ! R56 R(46,48) 1.0948 calculate D2E/DX2 analytically ! ! R57 R(46,49) 1.0948 calculate D2E/DX2 analytically ! ! A1 A(2,1,16) 123.2777 calculate D2E/DX2 analytically ! ! A2 A(2,1,28) 118.567 calculate D2E/DX2 analytically ! ! A3 A(16,1,28) 118.148 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 108.4649 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 107.3813 calculate D2E/DX2 analytically ! ! A6 A(1,2,12) 107.8584 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 112.4561 calculate D2E/DX2 analytically ! ! A8 A(3,2,12) 110.5746 calculate D2E/DX2 analytically ! ! A9 A(8,2,12) 109.9365 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 107.7817 calculate D2E/DX2 analytically ! ! A11 A(2,3,5) 106.6885 calculate D2E/DX2 analytically ! ! A12 A(2,3,6) 114.1653 calculate D2E/DX2 analytically ! ! A13 A(4,3,5) 107.2762 calculate D2E/DX2 analytically ! ! A14 A(4,3,6) 109.8166 calculate D2E/DX2 analytically ! ! A15 A(5,3,6) 110.8241 calculate D2E/DX2 analytically ! ! A16 A(3,6,7) 111.2162 calculate D2E/DX2 analytically ! ! A17 A(3,6,17) 110.2653 calculate D2E/DX2 analytically ! ! A18 A(3,6,42) 109.1423 calculate D2E/DX2 analytically ! ! A19 A(7,6,17) 110.9437 calculate D2E/DX2 analytically ! ! A20 A(7,6,42) 106.1353 calculate D2E/DX2 analytically ! ! A21 A(17,6,42) 109.0186 calculate D2E/DX2 analytically ! ! A22 A(2,8,9) 107.0746 calculate D2E/DX2 analytically ! ! A23 A(2,8,10) 113.4407 calculate D2E/DX2 analytically ! ! A24 A(2,8,11) 111.126 calculate D2E/DX2 analytically ! ! A25 A(9,8,10) 107.8061 calculate D2E/DX2 analytically ! ! A26 A(9,8,11) 108.1299 calculate D2E/DX2 analytically ! ! A27 A(10,8,11) 109.0642 calculate D2E/DX2 analytically ! ! A28 A(2,12,13) 107.1645 calculate D2E/DX2 analytically ! ! A29 A(2,12,14) 111.8502 calculate D2E/DX2 analytically ! ! A30 A(2,12,15) 110.6943 calculate D2E/DX2 analytically ! ! A31 A(13,12,14) 108.1859 calculate D2E/DX2 analytically ! ! A32 A(13,12,15) 108.6348 calculate D2E/DX2 analytically ! ! A33 A(14,12,15) 110.1803 calculate D2E/DX2 analytically ! ! A34 A(1,16,17) 108.1771 calculate D2E/DX2 analytically ! ! A35 A(1,16,20) 108.0714 calculate D2E/DX2 analytically ! ! A36 A(1,16,24) 107.7218 calculate D2E/DX2 analytically ! ! A37 A(17,16,20) 112.335 calculate D2E/DX2 analytically ! ! A38 A(17,16,24) 110.7801 calculate D2E/DX2 analytically ! ! A39 A(20,16,24) 109.5998 calculate D2E/DX2 analytically ! ! A40 A(6,17,16) 114.1566 calculate D2E/DX2 analytically ! ! A41 A(6,17,18) 109.2781 calculate D2E/DX2 analytically ! ! A42 A(6,17,19) 111.057 calculate D2E/DX2 analytically ! ! A43 A(16,17,18) 108.3865 calculate D2E/DX2 analytically ! ! A44 A(16,17,19) 106.7705 calculate D2E/DX2 analytically ! ! A45 A(18,17,19) 106.9033 calculate D2E/DX2 analytically ! ! A46 A(16,20,21) 107.2174 calculate D2E/DX2 analytically ! ! A47 A(16,20,22) 113.3452 calculate D2E/DX2 analytically ! ! A48 A(16,20,23) 110.9882 calculate D2E/DX2 analytically ! ! A49 A(21,20,22) 107.8483 calculate D2E/DX2 analytically ! ! A50 A(21,20,23) 108.1388 calculate D2E/DX2 analytically ! ! A51 A(22,20,23) 109.1144 calculate D2E/DX2 analytically ! ! A52 A(16,24,25) 107.4984 calculate D2E/DX2 analytically ! ! A53 A(16,24,26) 111.7749 calculate D2E/DX2 analytically ! ! A54 A(16,24,27) 111.4313 calculate D2E/DX2 analytically ! ! A55 A(25,24,26) 108.2956 calculate D2E/DX2 analytically ! ! A56 A(25,24,27) 109.1865 calculate D2E/DX2 analytically ! ! A57 A(26,24,27) 108.5763 calculate D2E/DX2 analytically ! ! A58 A(29,30,31) 106.2864 calculate D2E/DX2 analytically ! ! A59 A(29,30,37) 108.2173 calculate D2E/DX2 analytically ! ! A60 A(29,30,40) 108.8676 calculate D2E/DX2 analytically ! ! A61 A(31,30,37) 108.8486 calculate D2E/DX2 analytically ! ! A62 A(31,30,40) 111.2724 calculate D2E/DX2 analytically ! ! A63 A(37,30,40) 113.0808 calculate D2E/DX2 analytically ! ! A64 A(33,32,41) 116.9713 calculate D2E/DX2 analytically ! ! A65 A(32,33,34) 119.8112 calculate D2E/DX2 analytically ! ! A66 A(32,33,35) 118.0896 calculate D2E/DX2 analytically ! ! A67 A(34,33,35) 122.099 calculate D2E/DX2 analytically ! ! A68 A(34,36,35) 57.2009 calculate D2E/DX2 analytically ! ! A69 A(30,37,38) 108.53 calculate D2E/DX2 analytically ! ! A70 A(30,37,39) 108.8973 calculate D2E/DX2 analytically ! ! A71 A(30,37,43) 113.2243 calculate D2E/DX2 analytically ! ! A72 A(38,37,39) 106.6486 calculate D2E/DX2 analytically ! ! A73 A(38,37,43) 109.7303 calculate D2E/DX2 analytically ! ! A74 A(39,37,43) 109.5921 calculate D2E/DX2 analytically ! ! A75 A(30,40,41) 112.9711 calculate D2E/DX2 analytically ! ! A76 A(32,41,40) 170.2684 calculate D2E/DX2 analytically ! ! A77 A(37,43,44) 109.3273 calculate D2E/DX2 analytically ! ! A78 A(37,43,45) 109.2629 calculate D2E/DX2 analytically ! ! A79 A(37,43,46) 113.242 calculate D2E/DX2 analytically ! ! A80 A(44,43,45) 106.1441 calculate D2E/DX2 analytically ! ! A81 A(44,43,46) 109.2761 calculate D2E/DX2 analytically ! ! A82 A(45,43,46) 109.3425 calculate D2E/DX2 analytically ! ! A83 A(43,46,47) 111.4343 calculate D2E/DX2 analytically ! ! A84 A(43,46,48) 111.0972 calculate D2E/DX2 analytically ! ! A85 A(43,46,49) 111.1283 calculate D2E/DX2 analytically ! ! A86 A(47,46,48) 107.6996 calculate D2E/DX2 analytically ! ! A87 A(47,46,49) 107.7082 calculate D2E/DX2 analytically ! ! A88 A(48,46,49) 107.5933 calculate D2E/DX2 analytically ! ! A89 L(32,33,36,41,-1) 180.6146 calculate D2E/DX2 analytically ! ! A90 L(32,33,36,41,-2) 179.2045 calculate D2E/DX2 analytically ! ! D1 D(16,1,2,3) 40.6111 calculate D2E/DX2 analytically ! ! D2 D(16,1,2,8) -81.1581 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,12) 160.4023 calculate D2E/DX2 analytically ! ! D4 D(28,1,2,3) -138.3841 calculate D2E/DX2 analytically ! ! D5 D(28,1,2,8) 99.8467 calculate D2E/DX2 analytically ! ! D6 D(28,1,2,12) -18.593 calculate D2E/DX2 analytically ! ! D7 D(2,1,16,17) -40.9202 calculate D2E/DX2 analytically ! ! D8 D(2,1,16,20) 80.9417 calculate D2E/DX2 analytically ! ! D9 D(2,1,16,24) -160.7182 calculate D2E/DX2 analytically ! ! D10 D(28,1,16,17) 138.079 calculate D2E/DX2 analytically ! ! D11 D(28,1,16,20) -100.0592 calculate D2E/DX2 analytically ! ! D12 D(28,1,16,24) 18.281 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 75.245 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,5) -169.8106 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,6) -47.0388 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,4) -166.1481 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,5) -51.2037 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,6) 71.5681 calculate D2E/DX2 analytically ! ! D19 D(12,2,3,4) -42.8334 calculate D2E/DX2 analytically ! ! D20 D(12,2,3,5) 72.111 calculate D2E/DX2 analytically ! ! D21 D(12,2,3,6) -165.1172 calculate D2E/DX2 analytically ! ! D22 D(1,2,8,9) -169.8266 calculate D2E/DX2 analytically ! ! D23 D(1,2,8,10) 71.3671 calculate D2E/DX2 analytically ! ! D24 D(1,2,8,11) -51.9444 calculate D2E/DX2 analytically ! ! D25 D(3,2,8,9) 70.9323 calculate D2E/DX2 analytically ! ! D26 D(3,2,8,10) -47.874 calculate D2E/DX2 analytically ! ! D27 D(3,2,8,11) -171.1855 calculate D2E/DX2 analytically ! ! D28 D(12,2,8,9) -52.7383 calculate D2E/DX2 analytically ! ! D29 D(12,2,8,10) -171.5446 calculate D2E/DX2 analytically ! ! D30 D(12,2,8,11) 65.1439 calculate D2E/DX2 analytically ! ! D31 D(1,2,12,13) -177.3129 calculate D2E/DX2 analytically ! ! D32 D(1,2,12,14) 64.2765 calculate D2E/DX2 analytically ! ! D33 D(1,2,12,15) -59.0072 calculate D2E/DX2 analytically ! ! D34 D(3,2,12,13) -58.8644 calculate D2E/DX2 analytically ! ! D35 D(3,2,12,14) -177.275 calculate D2E/DX2 analytically ! ! D36 D(3,2,12,15) 59.4412 calculate D2E/DX2 analytically ! ! D37 D(8,2,12,13) 65.897 calculate D2E/DX2 analytically ! ! D38 D(8,2,12,14) -52.5136 calculate D2E/DX2 analytically ! ! D39 D(8,2,12,15) -175.7974 calculate D2E/DX2 analytically ! ! D40 D(2,3,6,7) -65.0478 calculate D2E/DX2 analytically ! ! D41 D(2,3,6,17) 58.4616 calculate D2E/DX2 analytically ! ! D42 D(2,3,6,42) 178.1887 calculate D2E/DX2 analytically ! ! D43 D(4,3,6,7) 173.789 calculate D2E/DX2 analytically ! ! D44 D(4,3,6,17) -62.7016 calculate D2E/DX2 analytically ! ! D45 D(4,3,6,42) 57.0256 calculate D2E/DX2 analytically ! ! D46 D(5,3,6,7) 55.4433 calculate D2E/DX2 analytically ! ! D47 D(5,3,6,17) 178.9527 calculate D2E/DX2 analytically ! ! D48 D(5,3,6,42) -61.3201 calculate D2E/DX2 analytically ! ! D49 D(3,6,17,16) -58.9571 calculate D2E/DX2 analytically ! ! D50 D(3,6,17,18) 62.5838 calculate D2E/DX2 analytically ! ! D51 D(3,6,17,19) -179.7233 calculate D2E/DX2 analytically ! ! D52 D(7,6,17,16) 64.7104 calculate D2E/DX2 analytically ! ! D53 D(7,6,17,18) -173.7487 calculate D2E/DX2 analytically ! ! D54 D(7,6,17,19) -56.0558 calculate D2E/DX2 analytically ! ! D55 D(42,6,17,16) -178.7591 calculate D2E/DX2 analytically ! ! D56 D(42,6,17,18) -57.2182 calculate D2E/DX2 analytically ! ! D57 D(42,6,17,19) 60.4747 calculate D2E/DX2 analytically ! ! D58 D(1,16,17,6) 47.8027 calculate D2E/DX2 analytically ! ! D59 D(1,16,17,18) -74.2288 calculate D2E/DX2 analytically ! ! D60 D(1,16,17,19) 170.9253 calculate D2E/DX2 analytically ! ! D61 D(20,16,17,6) -71.3981 calculate D2E/DX2 analytically ! ! D62 D(20,16,17,18) 166.5704 calculate D2E/DX2 analytically ! ! D63 D(20,16,17,19) 51.7245 calculate D2E/DX2 analytically ! ! D64 D(24,16,17,6) 165.6599 calculate D2E/DX2 analytically ! ! D65 D(24,16,17,18) 43.6284 calculate D2E/DX2 analytically ! ! D66 D(24,16,17,19) -71.2175 calculate D2E/DX2 analytically ! ! D67 D(1,16,20,21) 168.8716 calculate D2E/DX2 analytically ! ! D68 D(1,16,20,22) -72.2313 calculate D2E/DX2 analytically ! ! D69 D(1,16,20,23) 50.9693 calculate D2E/DX2 analytically ! ! D70 D(17,16,20,21) -71.8657 calculate D2E/DX2 analytically ! ! D71 D(17,16,20,22) 47.0313 calculate D2E/DX2 analytically ! ! D72 D(17,16,20,23) 170.232 calculate D2E/DX2 analytically ! ! D73 D(24,16,20,21) 51.7377 calculate D2E/DX2 analytically ! ! D74 D(24,16,20,22) 170.6347 calculate D2E/DX2 analytically ! ! D75 D(24,16,20,23) -66.1646 calculate D2E/DX2 analytically ! ! D76 D(1,16,24,25) 172.0304 calculate D2E/DX2 analytically ! ! D77 D(1,16,24,26) -69.2595 calculate D2E/DX2 analytically ! ! D78 D(1,16,24,27) 52.4307 calculate D2E/DX2 analytically ! ! D79 D(17,16,24,25) 53.8958 calculate D2E/DX2 analytically ! ! D80 D(17,16,24,26) 172.606 calculate D2E/DX2 analytically ! ! D81 D(17,16,24,27) -65.7039 calculate D2E/DX2 analytically ! ! D82 D(20,16,24,25) -70.6164 calculate D2E/DX2 analytically ! ! D83 D(20,16,24,26) 48.0937 calculate D2E/DX2 analytically ! ! D84 D(20,16,24,27) 169.7839 calculate D2E/DX2 analytically ! ! D85 D(29,30,37,38) -64.1393 calculate D2E/DX2 analytically ! ! D86 D(29,30,37,39) -179.8686 calculate D2E/DX2 analytically ! ! D87 D(29,30,37,43) 57.9521 calculate D2E/DX2 analytically ! ! D88 D(31,30,37,38) -179.2468 calculate D2E/DX2 analytically ! ! D89 D(31,30,37,39) 65.0239 calculate D2E/DX2 analytically ! ! D90 D(31,30,37,43) -57.1554 calculate D2E/DX2 analytically ! ! D91 D(40,30,37,38) 56.5458 calculate D2E/DX2 analytically ! ! D92 D(40,30,37,39) -59.1835 calculate D2E/DX2 analytically ! ! D93 D(40,30,37,43) 178.6372 calculate D2E/DX2 analytically ! ! D94 D(29,30,40,41) -155.1824 calculate D2E/DX2 analytically ! ! D95 D(31,30,40,41) -38.3692 calculate D2E/DX2 analytically ! ! D96 D(37,30,40,41) 84.5028 calculate D2E/DX2 analytically ! ! D97 D(41,32,33,34) -3.1506 calculate D2E/DX2 analytically ! ! D98 D(41,32,33,35) 176.7057 calculate D2E/DX2 analytically ! ! D99 D(33,32,41,40) -169.774 calculate D2E/DX2 analytically ! ! D100 D(30,37,43,44) 57.6131 calculate D2E/DX2 analytically ! ! D101 D(30,37,43,45) -58.1534 calculate D2E/DX2 analytically ! ! D102 D(30,37,43,46) 179.7106 calculate D2E/DX2 analytically ! ! D103 D(38,37,43,44) 179.0319 calculate D2E/DX2 analytically ! ! D104 D(38,37,43,45) 63.2654 calculate D2E/DX2 analytically ! ! D105 D(38,37,43,46) -58.8706 calculate D2E/DX2 analytically ! ! D106 D(39,37,43,44) -64.1778 calculate D2E/DX2 analytically ! ! D107 D(39,37,43,45) -179.9443 calculate D2E/DX2 analytically ! ! D108 D(39,37,43,46) 57.9198 calculate D2E/DX2 analytically ! ! D109 D(30,40,41,32) -102.5989 calculate D2E/DX2 analytically ! ! D110 D(37,43,46,47) -179.9724 calculate D2E/DX2 analytically ! ! D111 D(37,43,46,48) -59.87 calculate D2E/DX2 analytically ! ! D112 D(37,43,46,49) 59.8932 calculate D2E/DX2 analytically ! ! D113 D(44,43,46,47) -57.8464 calculate D2E/DX2 analytically ! ! D114 D(44,43,46,48) 62.2561 calculate D2E/DX2 analytically ! ! D115 D(44,43,46,49) -177.9808 calculate D2E/DX2 analytically ! ! D116 D(45,43,46,47) 57.936 calculate D2E/DX2 analytically ! ! D117 D(45,43,46,48) 178.0384 calculate D2E/DX2 analytically ! ! D118 D(45,43,46,49) -62.1984 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.007925 -1.696741 0.037601 2 6 0 -1.227021 -1.555342 1.356370 3 6 0 0.123143 -0.870603 1.054104 4 1 0 -0.071873 0.192817 0.885310 5 1 0 0.725948 -0.949961 1.963070 6 6 0 0.867561 -1.457296 -0.144282 7 1 0 1.170792 -2.490918 0.045451 8 6 0 -1.051214 -2.972887 1.942576 9 1 0 -0.663828 -2.854711 2.956623 10 1 0 -0.346050 -3.586673 1.386546 11 1 0 -2.007900 -3.495019 2.003140 12 6 0 -2.063175 -0.698275 2.306738 13 1 0 -1.478283 -0.564925 3.219625 14 1 0 -3.002028 -1.184814 2.572178 15 1 0 -2.257584 0.281969 1.871313 16 6 0 -1.350185 -2.096656 -1.293932 17 6 0 0.004031 -1.363402 -1.401473 18 1 0 -0.190549 -0.310459 -1.628420 19 1 0 0.522853 -1.784421 -2.266686 20 6 0 -1.188747 -3.631019 -1.306180 21 1 0 -0.911368 -3.918740 -2.322393 22 1 0 -0.411308 -3.987898 -0.634781 23 1 0 -2.129783 -4.125112 -1.058025 24 6 0 -2.289491 -1.670392 -2.423885 25 1 0 -1.760099 -1.823804 -3.366315 26 1 0 -3.199949 -2.270324 -2.441090 27 1 0 -2.567215 -0.620566 -2.335992 28 8 0 -3.187549 -1.467111 0.040790 29 1 0 -5.318394 -0.211089 0.749197 30 6 0 -5.038375 0.777491 0.350403 31 1 0 -4.782642 1.402800 1.224085 32 8 0 -2.712430 2.663706 -0.889477 33 6 0 -1.695488 3.023630 -0.117137 34 8 0 -1.396717 2.321503 0.908142 35 8 0 -1.041059 4.074493 -0.434791 36 11 0 0.365968 3.762212 1.410214 37 6 0 -6.268035 1.379665 -0.348434 38 1 0 -6.525631 0.747158 -1.207238 39 1 0 -6.000720 2.364111 -0.752083 40 8 0 -3.940200 0.626203 -0.504887 41 1 0 -3.273172 1.643871 -0.608651 42 1 0 1.790819 -0.894208 -0.303431 43 6 0 -7.482612 1.515987 0.576612 44 1 0 -7.212849 2.134948 1.441190 45 1 0 -7.744550 0.529119 0.977819 46 6 0 -8.706203 2.122602 -0.117591 47 1 0 -9.554227 2.206744 0.568388 48 1 0 -8.486174 3.124786 -0.499312 49 1 0 -9.023838 1.507745 -0.965907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.539141 0.000000 3 C 2.501446 1.543753 0.000000 4 H 2.835020 2.147632 1.094250 0.000000 5 H 3.426248 2.132759 1.093568 1.761825 0.000000 6 C 2.891166 2.578535 1.527905 2.159969 2.172182 7 H 3.276435 2.888481 2.177239 3.074413 2.499940 8 C 2.484506 1.544014 2.566728 3.478304 2.692759 9 H 3.415872 2.136904 2.859298 3.732046 2.558651 10 H 2.855402 2.214346 2.776273 3.822427 2.904102 11 H 2.664046 2.188706 3.511349 4.312526 3.735352 12 C 2.479712 1.528698 2.525624 2.603802 2.821464 13 H 3.418597 2.125036 2.710625 2.828637 2.566285 14 H 2.770269 2.183147 3.488549 3.650918 3.784703 15 H 2.709266 2.168625 2.768413 2.399475 3.229169 16 C 1.538029 2.707820 3.031035 3.409526 4.029057 17 C 2.496000 3.026223 2.507369 2.767121 3.465870 18 H 2.828474 3.396024 2.758278 2.566361 3.761347 19 H 3.423780 4.030021 3.467344 3.768056 4.316064 20 C 2.493638 3.376251 3.861592 4.546621 4.641350 21 H 3.421884 4.383901 4.664985 5.281952 5.464399 22 H 2.872400 3.247675 3.585456 4.461420 4.155868 23 H 2.666876 3.639780 4.486489 5.162950 5.231041 24 C 2.477678 3.928410 4.307769 4.397744 5.371897 25 H 3.415291 4.760252 4.898500 4.999319 5.945283 26 H 2.809596 4.338703 5.021806 5.188146 6.045879 27 H 2.665503 4.037754 4.335123 4.155131 5.425437 28 O 1.201771 2.362669 3.513305 3.629878 4.390680 29 H 3.697666 4.349139 5.489832 5.263806 6.209146 30 C 3.924703 4.580447 5.463760 5.029325 6.229944 31 H 4.325963 4.627153 5.409619 4.875467 6.035408 32 O 4.513236 5.005060 4.930448 4.028362 5.746134 33 C 4.733230 4.832977 4.454692 3.413874 5.097063 34 O 4.156645 3.906357 3.538477 2.507397 4.039933 35 O 5.870701 5.910827 5.293973 4.213004 5.840992 36 Na 6.108977 5.551296 4.652822 3.634255 4.758131 37 C 5.268950 6.077207 6.919392 6.428310 7.725673 38 H 5.285068 6.320511 7.206734 6.807133 8.094225 39 H 5.749481 6.526552 7.157331 6.522791 7.975161 40 O 3.069861 3.947752 4.602351 4.133331 5.508906 41 H 3.630176 4.275862 4.541177 3.819135 5.416149 42 H 3.897541 3.507050 2.150489 2.462591 2.504813 43 C 6.370585 7.012382 7.985695 7.534264 8.682375 44 H 6.613859 7.032465 7.937251 7.421214 8.533084 45 H 6.224735 6.853208 7.991598 7.680602 8.654926 46 C 7.712224 8.463923 9.396249 8.904019 10.135841 47 H 8.512673 9.171508 10.166488 9.699041 10.843981 48 H 8.093399 8.834164 9.617514 9.017433 10.369672 49 H 7.778097 8.692860 9.664587 9.235460 10.472705 6 7 8 9 10 6 C 0.000000 7 H 1.093765 0.000000 8 C 3.214606 2.961197 0.000000 9 H 3.730085 3.460217 1.091936 0.000000 10 H 2.889729 2.302178 1.087731 1.761220 0.000000 11 H 4.126986 3.865857 1.091577 1.767953 1.774918 12 C 3.895231 4.334228 2.516056 2.651554 3.483980 13 H 4.197044 4.560969 2.758899 2.444510 3.711212 14 H 4.735728 5.050019 2.720162 2.898885 3.772118 15 H 4.105386 4.772466 3.471958 3.681944 4.342274 16 C 2.578542 2.881791 3.366326 4.371836 3.226980 17 C 1.528081 2.173986 3.858322 4.654357 3.583090 18 H 2.153485 3.067490 4.536660 5.264963 4.455084 19 H 2.174956 2.502986 4.648443 5.462297 4.165238 20 C 3.209904 2.948587 3.317600 4.364595 2.821857 21 H 3.737308 3.461323 4.370830 5.390867 3.766441 22 H 2.877506 2.281821 2.842973 3.774395 2.061795 23 H 4.115366 3.844742 3.390360 4.458738 3.073686 24 C 3.899870 4.329486 4.721844 5.744150 4.687054 25 H 4.173779 4.547012 5.477886 6.499549 5.262787 26 H 4.741411 5.033381 4.932260 5.992389 4.952606 27 H 4.159495 4.810633 5.112516 6.051947 5.252490 28 O 4.059344 4.476979 3.232349 4.098376 3.791796 29 H 6.373177 6.913929 5.221160 5.790203 6.043590 30 C 6.333962 7.023479 5.700684 6.254753 6.491335 31 H 6.478995 7.210659 5.795379 6.171929 6.678666 32 O 5.509474 6.521016 6.523139 7.031513 7.060259 33 C 5.162234 6.217093 6.373047 6.713212 6.912174 34 O 4.529224 5.522294 5.405552 5.614854 6.019910 35 O 5.859003 6.944605 7.437576 7.723850 7.905300 36 Na 5.469124 6.450733 6.903142 6.872810 7.383335 37 C 7.681586 8.394803 7.169983 7.762762 7.921147 38 H 7.787733 8.443299 7.330028 8.041887 7.981042 39 H 7.883264 8.697008 7.761594 8.335047 8.482974 40 O 5.252197 6.011785 5.223960 5.901984 5.851816 41 H 5.194087 6.105173 5.723662 6.305322 6.317233 42 H 1.093070 1.748037 4.176435 4.527341 3.830352 43 C 8.893003 9.550855 7.961076 8.441757 8.810428 44 H 8.983928 9.676371 8.019171 8.371553 8.938280 45 H 8.909176 9.459031 7.615481 8.093368 8.476120 46 C 10.221220 10.902577 9.423755 9.945061 10.234765 47 H 11.070084 11.720390 10.050781 10.505294 10.909793 48 H 10.421799 11.184360 9.920840 10.434892 10.717358 49 H 10.358876 10.997392 9.596774 10.213081 10.333979 11 12 13 14 15 11 H 0.000000 12 C 2.813718 0.000000 13 H 3.216486 1.092357 0.000000 14 H 2.578593 1.090241 1.767838 0.000000 15 H 3.787527 1.090077 1.772705 1.787977 0.000000 16 C 3.641248 3.927932 4.768103 4.301958 4.062019 17 C 4.492554 4.297274 4.918269 4.985799 4.305029 18 H 5.160661 4.375226 5.022605 5.129711 4.107522 19 H 5.249978 5.365022 5.965847 6.016554 5.396650 20 C 3.411906 4.734849 5.474274 4.930879 5.152703 21 H 4.482427 5.755599 6.502572 5.983481 6.086495 22 H 3.122605 4.711986 5.264183 4.985348 5.284032 23 H 3.127715 4.803049 5.603363 4.752319 5.293365 24 C 4.796572 4.834773 5.807695 5.069925 4.718205 25 H 5.628980 5.791564 6.711096 6.100525 5.666967 26 H 4.761516 5.128886 6.157614 5.133260 5.098928 27 H 5.234824 4.670657 5.661603 4.959594 4.314146 28 O 3.058561 2.643833 3.720286 2.553828 2.697208 29 H 4.828658 3.641393 4.579811 3.104344 3.297091 30 C 5.492691 3.854471 4.765372 3.596336 3.208038 31 H 5.682847 3.603076 4.332771 3.418140 2.837443 32 O 6.840576 4.684041 5.369534 5.184402 3.674441 33 C 6.861922 4.456786 4.904986 5.162409 3.433161 34 O 5.950167 3.394008 3.698793 4.200035 2.414226 35 O 8.010980 5.598215 5.922003 6.367698 4.602313 36 Na 7.658604 5.157560 5.039776 6.096443 4.382662 37 C 6.887757 5.389678 6.281258 5.076744 4.713378 38 H 6.979433 5.860958 6.840644 5.516546 5.283002 39 H 7.606791 5.851398 6.693740 5.712944 5.022807 40 O 5.196965 3.630799 4.620802 3.691649 2.931896 41 H 5.901741 3.930551 4.770336 4.265284 3.006063 42 H 5.149248 4.658825 4.817405 5.596872 4.743677 43 C 7.557621 6.104637 6.882418 5.599307 5.522678 44 H 7.687900 5.940999 6.583114 5.480051 5.307842 45 H 7.081958 5.962428 6.744534 5.288768 5.564730 46 C 8.995689 7.613445 8.402538 7.121199 6.994881 47 H 9.566382 8.220515 8.940474 7.645205 7.657897 48 H 9.594379 7.984024 8.749571 7.621191 7.245468 49 H 9.114070 8.001723 8.874122 7.485327 7.438719 16 17 18 19 20 16 C 0.000000 17 C 1.543738 0.000000 18 H 2.155722 1.094558 0.000000 19 H 2.133545 1.093173 1.757524 0.000000 20 C 1.542882 2.563959 3.482292 2.694823 0.000000 21 H 2.137823 2.866322 3.744446 2.572045 1.091976 22 H 2.211960 2.765556 3.815706 2.896737 1.087452 23 H 2.185877 3.506872 4.317123 3.738472 1.091447 24 C 1.529964 2.529785 2.624451 2.819041 2.510968 25 H 2.130082 2.680434 2.788186 2.534286 2.799398 26 H 2.183519 3.488380 3.682118 3.758427 2.680381 27 H 2.178507 2.834861 2.499073 3.302709 3.467494 28 O 2.356632 3.503864 3.620237 4.380892 3.239141 29 H 4.845247 5.855033 5.653117 6.759519 5.742341 30 C 4.956541 5.751378 5.347971 6.658814 6.082669 31 H 5.510749 6.120267 5.670923 7.105782 6.682638 32 O 4.967930 4.884557 3.968825 5.670061 6.489900 33 C 5.265112 4.876878 3.957899 5.714801 6.779009 34 O 4.936742 4.568910 3.849183 5.533795 6.354446 35 O 6.238330 5.621156 4.623410 6.334709 7.756033 36 Na 6.677119 5.857346 5.111717 6.656526 8.028437 37 C 6.096230 6.926191 6.436670 7.733518 7.198847 38 H 5.905932 6.865033 6.436553 7.563892 6.903663 39 H 6.466801 7.097400 6.455957 7.877902 7.707379 40 O 3.839886 4.507699 4.024866 5.369719 5.131910 41 H 4.261340 4.517998 3.789709 5.376994 5.714528 42 H 3.506121 2.149059 2.454013 2.500917 4.168148 43 C 7.359129 8.261569 7.834045 9.113974 8.345617 44 H 7.730342 8.508968 8.044577 9.431377 8.779762 45 H 7.276225 8.323652 8.034943 9.177649 8.093328 46 C 8.561361 9.469359 8.984362 10.249825 9.540914 47 H 9.449539 10.391660 9.941868 11.203329 10.371824 48 H 8.877906 9.645792 9.049486 10.410884 9.977193 49 H 8.484353 9.483439 9.042775 10.181832 9.376104 21 22 23 24 25 21 H 0.000000 22 H 1.761499 0.000000 23 H 1.767979 1.775139 0.000000 24 C 2.639052 3.478405 2.813668 0.000000 25 H 2.489754 3.736820 3.280379 1.091772 0.000000 26 H 2.822936 3.740231 2.549189 1.090480 1.768782 27 H 3.690525 4.345225 3.755847 1.089491 1.777860 28 O 4.095866 3.810285 3.064511 2.631056 3.711228 29 H 6.527114 6.345011 5.362170 4.623015 5.674483 30 C 6.799310 6.714854 5.871890 4.609248 5.597127 31 H 7.475497 7.184954 6.542438 5.382193 6.373266 32 O 6.973210 7.043000 6.815858 4.617108 5.213387 33 C 7.326289 7.146929 7.223461 5.263817 5.836005 34 O 7.043618 6.569640 6.779531 5.275857 5.965450 35 O 8.214113 8.089421 8.295014 6.206350 6.625765 36 Na 8.634870 8.052972 8.633125 7.159956 7.651076 37 C 7.788677 7.949464 6.923238 5.425786 6.300104 38 H 7.384723 7.754573 6.563899 5.026894 5.829387 39 H 8.236601 8.461873 7.562260 5.731087 6.508126 40 O 5.756184 5.810325 5.114544 3.417856 4.352373 41 H 6.281534 6.317259 5.898341 3.904745 4.681759 42 H 4.530543 3.811833 5.136075 4.663445 4.780631 43 C 9.006761 9.042321 7.946497 6.791502 7.710255 44 H 9.514219 9.384021 8.442274 7.325221 8.277458 45 H 8.795864 8.762440 7.571799 6.794638 7.760245 46 C 10.105366 10.315570 9.119630 7.802563 8.624192 47 H 10.980764 11.109193 9.892421 8.761408 9.616425 48 H 10.502979 10.761602 9.657996 8.068246 8.828836 49 H 9.853881 10.221908 8.903121 7.587996 8.344045 26 27 28 29 30 26 H 0.000000 27 H 1.770056 0.000000 28 O 2.608646 2.598181 0.000000 29 H 4.348125 4.153919 2.572923 0.000000 30 C 4.523430 3.908697 2.925689 1.102151 0.000000 31 H 5.424967 4.655778 3.490115 1.765555 1.104414 32 O 5.195173 3.591647 4.260843 4.211976 3.241162 33 C 5.974120 4.354697 4.734760 4.933497 4.054458 34 O 5.962706 4.533237 4.279366 4.671063 3.994586 35 O 6.995909 5.290302 5.961793 6.169574 5.240734 36 Na 7.996236 6.468876 6.469052 6.966781 6.264078 37 C 5.207185 4.652674 4.212485 2.153395 1.537222 38 H 4.657011 4.337489 4.195635 2.490642 2.153857 39 H 5.672306 4.817262 4.818801 3.057951 2.158459 40 O 3.561842 2.606236 2.290461 2.042842 1.400142 41 H 4.322512 2.934238 3.179200 3.076940 2.187771 42 H 5.600986 4.816498 5.023033 7.219113 7.061160 43 C 6.464045 6.099938 5.256762 2.774242 2.563366 44 H 7.112094 6.591045 5.580232 3.093817 2.785829 45 H 6.338708 6.253632 5.062531 2.546843 2.789036 46 C 7.417229 7.080497 6.585337 4.204127 3.934629 47 H 8.335343 8.077588 7.369543 4.880665 4.741646 48 H 7.798839 7.241210 7.032259 4.766725 4.256657 49 H 7.097017 6.935042 6.627630 4.430157 4.260265 31 32 33 34 35 31 H 0.000000 32 O 3.216024 0.000000 33 C 3.735839 1.326735 0.000000 34 O 3.522545 2.253805 1.278063 0.000000 35 O 4.887664 2.233952 1.278082 2.236724 0.000000 36 Na 5.666538 3.996477 2.669814 2.331261 2.341215 37 C 2.163272 3.818877 4.864598 5.118182 5.881398 38 H 3.062550 4.279560 5.449856 5.767075 6.461298 39 H 2.512583 3.304767 4.401493 4.894384 5.255884 40 O 2.074164 2.409719 3.307074 3.367491 4.505623 41 H 2.386533 1.197229 2.152768 2.506178 3.304615 42 H 7.128811 5.769008 5.247714 4.687121 5.720558 43 C 2.778826 5.120676 6.020389 6.147917 7.004463 44 H 2.547367 5.095622 5.801673 5.843486 6.735884 45 H 3.097881 5.776287 6.634205 6.596399 7.713750 46 C 4.208627 6.067448 7.068379 7.383784 7.916119 47 H 4.883062 7.010305 7.930765 8.165389 8.773192 48 H 4.433000 5.805252 6.802184 7.272317 7.505721 49 H 4.774392 6.416850 7.531470 7.896026 8.402086 36 37 38 39 40 36 Na 0.000000 37 C 7.264941 0.000000 38 H 7.964656 1.097253 0.000000 39 H 6.867672 1.097053 1.759897 0.000000 40 O 5.660852 2.451734 2.681862 2.706875 0.000000 41 H 4.669746 3.017735 3.426499 2.824684 1.221205 42 H 5.162270 8.373629 8.524923 8.457306 5.932690 43 C 8.206134 1.532805 2.165418 2.163504 3.809205 44 H 7.751606 2.160065 3.067964 2.516390 4.095578 45 H 8.741874 2.159276 2.511529 3.066056 4.084229 46 C 9.344881 2.559278 2.798941 2.789363 5.010389 47 H 10.076627 3.510510 3.802056 3.794183 5.930205 48 H 9.078162 2.826367 3.161962 2.611514 5.187373 49 H 9.944698 2.827035 2.622550 3.149338 5.180061 41 42 43 44 45 41 H 0.000000 42 H 5.672654 0.000000 43 C 4.374997 9.621853 0.000000 44 H 4.468116 9.658444 1.096987 0.000000 45 H 4.873683 9.725777 1.097035 1.753884 0.000000 46 C 5.476144 10.923514 1.532017 2.158717 2.159604 47 H 6.415131 11.793475 2.183759 2.499799 2.501398 48 H 5.420375 11.036634 2.180134 2.523229 3.077240 49 H 5.763361 11.097976 2.180553 3.076879 2.524353 46 47 48 49 46 C 0.000000 47 H 1.093980 0.000000 48 H 1.094758 1.767348 0.000000 49 H 1.094797 1.767476 1.766809 0.000000 Symmetry turned off by external request. Stoichiometry C14H28NNaO5 Framework group C1[X(C14H28NNaO5)] Deg. of freedom 141 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2719758 0.1908990 0.1383283 Standard basis: 6-311+G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 638 basis functions, 994 primitive gaussians, 659 cartesian basis functions 85 alpha electrons 85 beta electrons nuclear repulsion energy 1942.6603087798 Hartrees. NAtoms= 49 NActive= 49 NUniq= 49 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 49. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 638 RedAO= T NBF= 638 NBsUse= 638 1.00D-06 NBFU= 638 Initial guess read from the checkpoint file: FM143.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. Error on total polarization charges = 0.02160 SCF Done: E(RB3LYP) = -1143.85847770 A.U. after 1 cycles Convg = 0.7729D-08 -V/T = 2.0042 Range of M.O.s used for correlation: 1 638 NBasis= 638 NAE= 85 NBE= 85 NFC= 0 NFV= 0 NROrb= 638 NOA= 85 NOB= 85 NVA= 553 NVB= 553 **** Warning!!: The largest alpha MO coefficient is 0.88447088D+02 **** Warning!!: The smallest alpha delta epsilon is 0.76945093D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 50 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. G2PCM: DoFxE=T DoFxN=T DoGrad=T DoPD/DQ/DG=FFF NFrqRd= 0 IEInf=0 DoCFld=F IF1Alg=4. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=5. 150 vectors produced by pass 0 Test12= 4.70D-14 1.00D-09 XBig12= 4.66D+02 1.41D+01. AX will form 150 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 4.70D-14 1.00D-09 XBig12= 9.35D+01 1.68D+00. 147 vectors produced by pass 2 Test12= 4.70D-14 1.00D-09 XBig12= 1.07D+00 9.73D-02. 147 vectors produced by pass 3 Test12= 4.70D-14 1.00D-09 XBig12= 3.72D-03 6.63D-03. 147 vectors produced by pass 4 Test12= 4.70D-14 1.00D-09 XBig12= 7.17D-06 2.00D-04. 119 vectors produced by pass 5 Test12= 4.70D-14 1.00D-09 XBig12= 1.07D-08 1.07D-05. 18 vectors produced by pass 6 Test12= 4.70D-14 1.00D-09 XBig12= 1.81D-11 3.86D-07. 9 vectors produced by pass 7 Test12= 4.70D-14 1.00D-09 XBig12= 1.19D-12 1.02D-07. 4 vectors produced by pass 8 Test12= 4.70D-14 1.00D-09 XBig12= 1.10D-14 8.38D-09. 1 vectors produced by pass 9 Test12= 4.70D-14 1.00D-09 XBig12= 1.14D-16 1.10D-09. Inverted reduced A of dimension 889 with in-core refinement. Isotropic polarizability for W= 0.000000 322.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -38.39457 -19.23602 -19.07433 -19.07158 -19.05041 Alpha occ. eigenvalues -- -19.04954 -14.50135 -10.27770 -10.25535 -10.25245 Alpha occ. eigenvalues -- -10.19266 -10.18705 -10.18310 -10.18185 -10.18078 Alpha occ. eigenvalues -- -10.17942 -10.17219 -10.16482 -10.16152 -10.15523 Alpha occ. eigenvalues -- -10.15353 -2.15291 -1.22431 -1.09068 -1.09032 Alpha occ. eigenvalues -- -1.08947 -1.04605 -0.96117 -0.92818 -0.92043 Alpha occ. eigenvalues -- -0.90257 -0.84666 -0.78926 -0.78409 -0.74673 Alpha occ. eigenvalues -- -0.71446 -0.70568 -0.70158 -0.69887 -0.63575 Alpha occ. eigenvalues -- -0.62259 -0.60957 -0.57670 -0.56861 -0.53369 Alpha occ. eigenvalues -- -0.52809 -0.51664 -0.51355 -0.48449 -0.47132 Alpha occ. eigenvalues -- -0.46168 -0.45277 -0.44909 -0.44492 -0.43183 Alpha occ. eigenvalues -- -0.42971 -0.42349 -0.42035 -0.41885 -0.41681 Alpha occ. eigenvalues -- -0.41262 -0.40948 -0.40638 -0.40123 -0.39136 Alpha occ. eigenvalues -- -0.38535 -0.38284 -0.37391 -0.36864 -0.36299 Alpha occ. eigenvalues -- -0.35535 -0.35239 -0.34746 -0.34013 -0.33629 Alpha occ. eigenvalues -- -0.33248 -0.32480 -0.31643 -0.30931 -0.27342 Alpha occ. eigenvalues -- -0.26459 -0.24725 -0.24438 -0.23519 -0.21310 Alpha virt. eigenvalues -- -0.13616 -0.01295 -0.00116 0.00087 0.00186 Alpha virt. eigenvalues -- 0.01651 0.01966 0.02100 0.02263 0.02458 Alpha virt. eigenvalues -- 0.02662 0.03170 0.03299 0.03812 0.03967 Alpha virt. eigenvalues -- 0.04307 0.04596 0.04877 0.05125 0.05201 Alpha virt. eigenvalues -- 0.05469 0.05921 0.06601 0.06814 0.07142 Alpha virt. eigenvalues -- 0.07411 0.07761 0.07941 0.08032 0.08495 Alpha virt. eigenvalues -- 0.08859 0.09040 0.09333 0.09540 0.09806 Alpha virt. eigenvalues -- 0.10051 0.10194 0.10532 0.10780 0.10962 Alpha virt. eigenvalues -- 0.11407 0.11830 0.12029 0.12058 0.12191 Alpha virt. eigenvalues -- 0.12923 0.13341 0.13832 0.14101 0.14348 Alpha virt. eigenvalues -- 0.14691 0.14915 0.15255 0.15648 0.15799 Alpha virt. eigenvalues -- 0.15936 0.16059 0.16236 0.16643 0.16836 Alpha virt. eigenvalues -- 0.17120 0.17241 0.17365 0.17865 0.18029 Alpha virt. eigenvalues -- 0.18484 0.18859 0.19104 0.19386 0.19661 Alpha virt. eigenvalues -- 0.20003 0.20193 0.20389 0.21145 0.21189 Alpha virt. eigenvalues -- 0.21443 0.21838 0.22072 0.22187 0.22464 Alpha virt. eigenvalues -- 0.22689 0.23294 0.23609 0.23833 0.23964 Alpha virt. eigenvalues -- 0.24385 0.24509 0.25229 0.25456 0.25879 Alpha virt. eigenvalues -- 0.26023 0.26418 0.26482 0.26506 0.27072 Alpha virt. eigenvalues -- 0.27484 0.27843 0.28267 0.28715 0.28856 Alpha virt. eigenvalues -- 0.29149 0.29280 0.29708 0.30152 0.30353 Alpha virt. eigenvalues -- 0.31216 0.31480 0.31766 0.32043 0.32099 Alpha virt. eigenvalues -- 0.32798 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3.78769 Alpha virt. eigenvalues -- 3.79391 3.80561 3.81342 3.81609 3.81679 Alpha virt. eigenvalues -- 3.81878 3.83836 3.84539 3.84699 3.87258 Alpha virt. eigenvalues -- 3.87762 3.88872 3.90338 3.98955 4.01256 Alpha virt. eigenvalues -- 4.08609 4.12134 4.14594 4.15581 4.16015 Alpha virt. eigenvalues -- 4.18351 4.24023 4.27469 4.29516 4.32523 Alpha virt. eigenvalues -- 4.35052 4.36486 4.52548 4.62365 4.69431 Alpha virt. eigenvalues -- 4.71651 4.82118 5.07770 5.12691 5.12982 Alpha virt. eigenvalues -- 5.15726 5.17283 5.19156 5.22870 5.26489 Alpha virt. eigenvalues -- 5.30099 5.38530 5.59467 5.79765 5.93689 Alpha virt. eigenvalues -- 5.95948 6.08992 23.71978 23.79778 23.84950 Alpha virt. eigenvalues -- 23.87473 23.89385 23.90069 23.92357 23.95093 Alpha virt. eigenvalues -- 23.96488 23.97444 23.98100 23.98545 24.00427 Alpha virt. eigenvalues -- 24.02279 35.47079 49.92473 49.94716 50.00779 Alpha virt. eigenvalues -- 50.02598 50.04851 96.48865 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 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0.339230 0.181767 0.157397 0.014144 0.008319 -1.055977 18 H -0.013187 -0.019806 -0.007242 0.003837 0.000018 -0.010992 19 H 0.019169 0.002708 0.013529 -0.000104 -0.000231 -0.043778 20 C 0.039815 -0.260814 0.153377 -0.012070 -0.001702 -0.060888 21 H 0.028796 0.006090 -0.005454 0.000015 -0.000005 0.010207 22 H -0.023079 0.014416 -0.015783 -0.000154 0.000027 0.030813 23 H -0.004100 -0.043763 0.007076 0.000016 0.000004 -0.010012 24 C 0.223290 0.188821 0.019165 0.010127 -0.000337 -0.094498 25 H 0.032160 0.005157 0.000334 0.000006 0.000001 0.004048 26 H -0.035061 -0.010292 -0.006012 0.000025 -0.000001 0.000831 27 H 0.006102 -0.007044 0.005543 0.000293 0.000013 -0.002580 28 O -0.331594 0.129227 0.004503 0.000410 -0.000731 0.036920 29 H -0.008823 0.008524 0.002451 -0.000014 0.000002 0.000215 30 C -0.019570 -0.023947 0.008860 0.001885 -0.000115 -0.006440 31 H 0.007014 -0.011159 -0.000165 -0.000022 0.000000 -0.000455 32 O -0.002689 0.017224 0.001207 -0.000446 -0.000064 -0.006256 33 C 0.009440 0.041674 -0.090492 0.006564 0.000718 0.052049 34 O 0.002866 -0.107046 0.108195 -0.013616 0.000175 -0.056385 35 O 0.002732 -0.008052 -0.001819 0.001275 0.000016 0.004424 36 Na 0.000906 0.009357 -0.002265 -0.001153 -0.000219 -0.004894 37 C -0.028186 -0.056772 0.043724 0.000247 -0.000021 -0.006174 38 H 0.001447 -0.001163 0.000048 0.000000 0.000000 -0.000018 39 H -0.000223 0.000323 -0.000030 -0.000001 0.000000 0.000022 40 O 0.131402 -0.128927 0.034420 -0.000978 -0.000111 -0.009544 41 H -0.006786 0.017155 -0.011993 0.000273 0.000012 0.003595 42 H -0.001924 0.028626 -0.085402 -0.006710 -0.004267 0.472883 43 C -0.003170 -0.001464 -0.001366 -0.000009 0.000001 -0.000173 44 H 0.000077 -0.000158 -0.000003 0.000000 0.000000 -0.000001 45 H -0.000191 0.000231 0.000004 0.000000 0.000000 0.000004 46 C -0.000832 -0.002071 0.000292 -0.000002 0.000000 -0.000084 47 H 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 48 H -0.000003 0.000006 0.000000 0.000000 0.000000 0.000000 49 H 0.000005 0.000000 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0.007931 0.007384 -0.035861 0.115626 17 C -0.018193 0.003796 -0.004489 -0.014128 0.005942 0.093051 18 H 0.004619 -0.008697 0.000015 -0.000134 0.000010 0.006691 19 H -0.006258 0.001937 -0.000006 0.000021 0.000003 -0.001291 20 C -0.028844 0.060843 0.004119 -0.001343 0.014279 -0.033945 21 H 0.000464 0.004146 -0.000030 0.000256 -0.000051 0.000522 22 H -0.001669 0.001921 0.000232 0.001290 -0.000037 -0.005727 23 H 0.000029 0.015441 -0.000049 -0.000131 0.000445 0.001300 24 C 0.010114 -0.062695 0.000697 -0.004772 0.001032 0.010293 25 H -0.000030 -0.001621 0.000000 -0.000003 0.000003 -0.000321 26 H 0.000028 0.005345 0.000000 -0.000009 0.000022 0.001467 27 H 0.000052 -0.001606 -0.000002 -0.000018 0.000000 -0.000211 28 O 0.000506 -0.003917 -0.002471 0.003879 -0.003407 -0.064417 29 H 0.000000 -0.004607 -0.000006 -0.000002 -0.000040 -0.002397 30 C 0.000145 -0.008575 -0.000188 -0.000254 0.000374 0.023848 31 H 0.000000 0.000972 0.000000 0.000000 0.000002 0.010083 32 O 0.000011 -0.000344 0.000002 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0.000004 0.000003 30 C 0.589947 -0.010274 -0.018935 -0.249482 0.006137 0.000877 31 H -0.015995 0.006144 -0.001580 -0.001967 0.000026 -0.000046 32 O 0.001710 0.000129 -0.000052 0.000510 0.000000 -0.000029 33 C 0.000201 0.000120 0.000013 -0.000216 0.000000 -0.000029 34 O 0.001936 0.000012 -0.000002 0.000048 0.000000 0.000000 35 O 0.000375 0.000002 0.000000 0.000163 0.000000 0.000000 36 Na 0.000007 0.000056 0.000045 -0.000277 -0.000010 0.000047 37 C -0.624203 -0.046682 -0.048234 0.265285 0.018930 -0.025712 38 H -0.075459 0.008845 -0.009327 0.004481 -0.000063 -0.000951 39 H -0.078606 -0.008789 0.008978 0.006640 -0.000118 0.004659 40 O 0.032584 -0.000029 -0.000700 -0.005392 0.000082 -0.000123 41 H 0.002789 -0.000072 0.000075 -0.000705 0.000001 0.000014 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 C 5.655875 0.438299 0.440322 -0.120491 -0.042759 -0.027354 44 H 0.438299 0.575562 -0.041024 -0.052423 -0.005382 -0.008363 45 H 0.440322 -0.041024 0.576532 -0.042308 -0.005422 0.008449 46 C -0.120491 -0.052423 -0.042308 5.580049 0.391159 0.415991 47 H -0.042759 -0.005382 -0.005422 0.391159 0.553256 -0.026878 48 H -0.027354 -0.008363 0.008449 0.415991 -0.026878 0.558956 49 H -0.025023 0.008488 -0.008443 0.410546 -0.027047 -0.035207 49 1 N 0.000005 2 C 0.000000 3 C -0.000001 4 H 0.000000 5 H 0.000000 6 C 0.000000 7 H 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 C -0.000013 17 C 0.000000 18 H 0.000000 19 H 0.000000 20 C -0.000001 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 C 0.000013 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 O 0.000006 29 H -0.000028 30 C -0.000274 31 H 0.000018 32 O 0.000008 33 C 0.000021 34 O 0.000000 35 O 0.000000 36 Na -0.000007 37 C -0.021543 38 H 0.004599 39 H -0.000922 40 O -0.000018 41 H -0.000007 42 H 0.000000 43 C -0.025023 44 H 0.008488 45 H -0.008443 46 C 0.410546 47 H -0.027047 48 H -0.035207 49 H 0.559204 Mulliken atomic charges: 1 1 N 0.036517 2 C 0.255195 3 C -0.318835 4 H 0.232579 5 H 0.176924 6 C -0.430653 7 H 0.167953 8 C -0.506552 9 H 0.184525 10 H 0.166330 11 H 0.183147 12 C -0.691889 13 H 0.169227 14 H 0.170526 15 H 0.239819 16 C -0.075451 17 C -0.246134 18 H 0.188458 19 H 0.184921 20 C -0.503069 21 H 0.184838 22 H 0.162881 23 H 0.183631 24 C -0.512388 25 H 0.176619 26 H 0.175761 27 H 0.200888 28 O 0.424827 29 H 0.126408 30 C -0.391268 31 H 0.111443 32 O -0.637291 33 C 0.325192 34 O -0.616607 35 O -0.605542 36 Na 0.840754 37 C -0.143514 38 H 0.131465 39 H 0.134505 40 O -0.507956 41 H 0.531392 42 H 0.182876 43 C -0.145103 44 H 0.136525 45 H 0.135731 46 C -0.599017 47 H 0.138080 48 H 0.135705 49 H 0.135626 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.036517 2 C 0.255195 3 C 0.090667 6 C -0.079823 8 C 0.027450 12 C -0.112317 16 C -0.075451 17 C 0.127245 20 C 0.028281 24 C 0.040880 28 O 0.424827 30 C -0.153418 32 O -0.105899 33 C 0.325192 34 O -0.616607 35 O -0.605542 36 Na 0.840754 37 C 0.122457 40 O -0.507956 43 C 0.127152 46 C -0.189607 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 N -0.245890 2 C 0.266629 3 C 0.061231 4 H 0.036328 5 H -0.028123 6 C 0.093990 7 H -0.030821 8 C 0.051831 9 H -0.018163 10 H 0.005779 11 H 0.005953 12 C -0.059968 13 H 0.016460 14 H 0.000265 15 H 0.097860 16 C 0.271774 17 C 0.079934 18 H -0.021746 19 H -0.021827 20 C 0.041738 21 H -0.019290 22 H 0.007366 23 H 0.009282 24 C -0.030979 25 H 0.022386 26 H 0.003306 27 H 0.038966 28 O 0.482396 29 H -0.107141 30 C 0.758881 31 H -0.176953 32 O -1.389100 33 C 2.051728 34 O -1.283449 35 O -1.402717 36 Na 0.974820 37 C 0.093801 38 H -0.064887 39 H -0.072315 40 O -1.383598 41 H 0.961253 42 H -0.033801 43 C 0.136293 44 H -0.067393 45 H -0.069368 46 C 0.096728 47 H -0.062742 48 H -0.038010 49 H -0.038699 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.245890 2 C 0.266629 3 C 0.069437 4 H 0.000000 5 H 0.000000 6 C 0.029368 7 H 0.000000 8 C 0.045401 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.054618 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.271774 17 C 0.036361 18 H 0.000000 19 H 0.000000 20 C 0.039095 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 C 0.033679 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 O 0.482396 29 H 0.000000 30 C 0.474787 31 H 0.000000 32 O -0.427847 33 C 2.051728 34 O -1.283449 35 O -1.402717 36 Na 0.974820 37 C -0.043400 38 H 0.000000 39 H 0.000000 40 O -1.383598 41 H 0.000000 42 H 0.000000 43 C -0.000468 44 H 0.000000 45 H 0.000000 46 C -0.042723 47 H 0.000000 48 H 0.000000 49 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 12176.1761 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 13.0336 Y= -10.8888 Z= 8.2352 Tot= 18.8748 Quadrupole moment (field-independent basis, Debye-Ang): XX= -161.3165 YY= -126.3784 ZZ= -120.0366 XY= 43.4748 XZ= -6.6854 YZ= 32.2252 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.4060 YY= 9.5321 ZZ= 15.8739 XY= 43.4748 XZ= -6.6854 YZ= 32.2252 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1138.5478 YYY= -119.5396 ZZZ= 6.9198 XYY= 442.7759 XXY= -79.9497 XXZ= 38.5238 XZZ= 355.4757 YZZ= -16.6397 YYZ= 114.1421 XYZ= -12.9102 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -11394.5068 YYYY= -4091.1815 ZZZZ= -1300.5345 XXXY= 1121.6951 XXXZ= -209.1614 YYYX= 1371.3943 YYYZ= 435.6695 ZZZX= -20.2525 ZZZY= 0.6930 XXYY= -2602.8087 XXZZ= -2081.5189 YYZZ= -779.1052 XXYZ= 64.7774 YYXZ= -33.1705 ZZXY= 370.9501 N-N= 1.942660308780D+03 E-N=-6.571769349740D+03 KE= 1.139083845478D+03 Exact polarizability: 335.255 -53.991 357.530 9.991 -12.933 273.674 Approx polarizability: 342.792 -57.154 386.871 14.100 -22.170 284.054 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -970.1399 -2.7585 -0.0007 -0.0006 -0.0005 10.9515 Low frequencies --- 12.9961 21.4117 27.8644 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 389.6161901 698.6581878 343.2690945 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 -- -970.1398 21.0297 27.0464 Red. masses -- 1.1232 3.9637 5.6407 Frc consts -- 0.6228 0.0010 0.0024 IR Inten -- 8253.8355 2.7507 0.1633 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 0.00 0.00 0.01 -0.03 0.01 0.02 -0.05 0.01 2 6 0.00 0.00 -0.01 0.02 0.00 0.00 0.07 -0.03 -0.02 3 6 0.00 0.00 0.00 -0.03 0.10 -0.01 0.07 -0.05 -0.09 4 1 0.00 0.00 0.00 -0.11 0.09 0.00 0.07 -0.05 -0.13 5 1 0.01 0.00 0.00 -0.01 0.13 -0.02 0.10 -0.02 -0.11 6 6 0.00 0.00 0.00 -0.01 0.16 -0.02 0.02 -0.10 -0.10 7 1 0.00 0.00 0.00 0.07 0.18 -0.03 0.01 -0.10 -0.07 8 6 0.00 0.00 0.00 0.13 0.01 -0.02 0.08 -0.01 0.01 9 1 0.00 -0.01 0.00 0.13 0.02 -0.02 0.11 0.02 0.00 10 1 0.00 0.00 0.00 0.16 0.06 -0.03 0.06 -0.03 0.01 11 1 0.00 0.00 0.00 0.17 -0.06 -0.01 0.08 0.00 0.06 12 6 0.00 0.00 0.00 -0.02 -0.07 0.03 0.12 0.01 -0.01 13 1 0.00 0.00 0.00 -0.02 -0.04 0.02 0.15 0.03 -0.04 14 1 0.00 0.00 0.00 0.02 -0.14 0.04 0.12 0.02 0.04 15 1 -0.01 -0.01 0.00 -0.10 -0.08 0.04 0.11 0.00 -0.03 16 6 0.00 0.00 0.01 0.02 0.01 0.00 -0.03 -0.11 0.00 17 6 0.00 0.00 0.00 -0.03 0.11 -0.01 -0.02 -0.14 -0.07 18 1 0.00 0.00 0.00 -0.11 0.09 -0.01 -0.02 -0.14 -0.10 19 1 0.01 0.00 0.00 -0.01 0.14 -0.02 -0.06 -0.17 -0.07 20 6 0.00 0.00 0.00 0.13 0.02 0.00 -0.06 -0.11 0.04 21 1 0.00 -0.01 0.00 0.13 0.04 -0.01 -0.10 -0.15 0.04 22 1 0.00 0.00 0.00 0.17 0.08 -0.02 -0.04 -0.11 0.03 23 1 0.00 0.00 0.00 0.17 -0.04 0.02 -0.06 -0.09 0.09 24 6 0.00 0.00 0.00 -0.02 -0.05 0.02 -0.07 -0.13 0.02 25 1 0.00 0.00 0.00 -0.02 -0.02 0.01 -0.10 -0.17 0.01 26 1 0.00 0.00 0.00 0.02 -0.12 0.03 -0.08 -0.11 0.08 27 1 0.00 0.00 0.01 -0.09 -0.07 0.02 -0.04 -0.12 0.00 28 8 -0.02 0.02 0.00 0.00 -0.07 0.02 0.03 -0.03 0.05 29 1 -0.05 0.00 0.04 -0.11 -0.06 -0.06 -0.03 -0.07 -0.11 30 6 0.02 -0.02 -0.01 -0.04 -0.06 0.00 0.02 -0.05 -0.03 31 1 -0.01 0.00 0.01 -0.02 -0.12 0.03 0.01 -0.12 0.02 32 8 -0.02 -0.01 -0.01 -0.01 -0.10 -0.03 -0.07 0.06 0.06 33 6 0.04 0.01 0.04 -0.04 -0.08 0.00 -0.07 0.07 0.05 34 8 -0.01 0.00 -0.01 -0.09 -0.03 0.04 0.03 0.01 -0.02 35 8 -0.02 -0.01 -0.01 -0.01 -0.10 -0.03 -0.17 0.15 0.12 36 11 0.00 0.00 0.00 -0.05 -0.07 0.00 -0.12 0.16 0.08 37 6 0.00 0.00 0.00 0.01 0.05 0.00 0.07 0.05 -0.04 38 1 0.00 0.00 0.00 -0.03 0.10 -0.02 0.06 0.10 -0.08 39 1 0.00 0.00 0.00 0.09 0.04 0.03 0.13 0.05 0.02 40 8 -0.02 -0.04 0.02 -0.03 -0.08 0.01 0.04 -0.03 0.00 41 1 0.59 0.79 -0.12 -0.03 -0.09 -0.01 0.00 0.01 0.02 42 1 0.00 0.00 0.00 -0.05 0.23 -0.03 0.02 -0.12 -0.15 43 6 0.00 0.00 0.00 0.01 0.13 -0.01 0.05 0.06 -0.06 44 1 0.00 0.00 0.00 0.05 0.08 0.01 0.05 0.00 -0.03 45 1 0.00 0.00 0.00 -0.07 0.14 -0.03 -0.01 0.05 -0.12 46 6 0.00 0.00 0.00 0.07 0.24 -0.01 0.10 0.15 -0.07 47 1 0.00 0.00 0.00 0.07 0.29 -0.01 0.08 0.16 -0.09 48 1 0.00 0.00 0.00 0.15 0.23 0.02 0.16 0.16 -0.02 49 1 0.00 0.00 0.00 0.03 0.28 -0.02 0.09 0.21 -0.11 4 5 6 A A A Frequencies -- 29.9645 43.1395 51.4969 Red. masses -- 4.1353 5.0386 4.3858 Frc consts -- 0.0022 0.0055 0.0069 IR Inten -- 1.3223 14.1774 20.9758 Atom AN X Y Z X Y Z X Y Z 1 7 0.02 -0.01 -0.04 0.03 0.01 0.03 0.02 0.03 0.00 2 6 -0.05 -0.03 0.00 0.04 -0.04 0.03 0.01 0.06 0.00 3 6 -0.02 -0.06 0.09 0.07 -0.08 0.06 0.01 0.06 -0.02 4 1 0.02 -0.06 0.09 0.11 -0.07 0.10 0.00 0.05 -0.05 5 1 -0.07 -0.09 0.12 0.07 -0.14 0.05 0.01 0.09 -0.02 6 6 0.04 -0.07 0.12 0.04 -0.06 0.03 0.01 0.02 0.00 7 1 0.00 -0.08 0.12 0.00 -0.08 -0.02 0.03 0.03 0.04 8 6 -0.13 -0.03 0.01 -0.01 -0.07 -0.01 0.03 0.07 0.04 9 1 -0.17 -0.05 0.03 0.01 -0.11 -0.01 0.02 0.10 0.04 10 1 -0.12 -0.06 0.05 -0.04 -0.08 -0.04 0.04 0.07 0.06 11 1 -0.15 0.00 -0.04 -0.03 -0.03 -0.02 0.03 0.06 0.04 12 6 -0.09 0.00 -0.05 0.07 -0.04 0.06 0.01 0.07 -0.01 13 1 -0.14 -0.02 -0.01 0.09 -0.06 0.05 0.01 0.10 -0.02 14 1 -0.12 0.03 -0.11 0.06 -0.01 0.06 0.02 0.06 0.00 15 1 -0.03 0.00 -0.06 0.10 -0.03 0.07 -0.01 0.06 -0.04 16 6 0.09 0.00 -0.01 0.02 0.08 0.01 0.02 -0.03 0.02 17 6 0.11 -0.03 0.08 0.04 0.04 0.04 0.02 -0.03 0.00 18 1 0.14 -0.02 0.08 0.08 0.06 0.10 0.01 -0.04 -0.05 19 1 0.15 -0.03 0.10 0.02 0.07 0.01 0.02 -0.06 0.01 20 6 0.06 0.00 -0.02 -0.04 0.08 -0.08 0.03 -0.03 0.09 21 1 0.11 0.00 -0.01 -0.03 0.13 -0.10 0.02 -0.07 0.10 22 1 0.01 -0.03 0.02 -0.06 0.01 -0.09 0.04 0.00 0.09 23 1 0.03 0.01 -0.08 -0.06 0.10 -0.12 0.03 -0.03 0.12 24 6 0.16 0.03 -0.05 0.02 0.18 0.04 0.02 -0.09 0.00 25 1 0.21 0.04 -0.03 0.02 0.24 0.03 0.02 -0.13 0.01 26 1 0.15 0.05 -0.12 0.01 0.20 -0.01 0.02 -0.09 0.03 27 1 0.17 0.04 -0.05 0.04 0.18 0.11 0.02 -0.08 -0.04 28 8 0.02 -0.03 -0.09 0.02 -0.03 0.07 0.02 0.07 -0.02 29 1 0.00 -0.07 -0.07 -0.12 -0.08 0.00 -0.05 -0.11 -0.25 30 6 0.02 -0.05 -0.02 -0.08 -0.07 0.06 -0.03 -0.05 -0.10 31 1 0.06 -0.11 0.02 -0.12 -0.11 0.11 -0.04 -0.18 -0.01 32 8 -0.06 0.00 -0.05 -0.15 0.03 0.13 -0.11 0.14 0.06 33 6 -0.05 0.01 -0.05 -0.06 -0.01 0.02 -0.05 0.04 0.03 34 8 0.00 -0.02 -0.09 0.05 -0.04 -0.04 -0.02 -0.05 -0.05 35 8 -0.10 0.05 -0.02 -0.09 0.00 -0.02 -0.02 0.04 0.08 36 11 -0.07 0.05 -0.04 0.09 -0.02 -0.18 0.09 -0.23 -0.03 37 6 0.02 0.04 0.06 -0.01 0.00 0.00 -0.02 0.06 -0.03 38 1 -0.04 0.10 0.03 0.03 0.04 -0.04 0.01 0.22 -0.15 39 1 0.05 0.05 0.10 0.05 0.00 0.06 -0.02 0.14 0.16 40 8 -0.01 -0.03 -0.06 -0.03 -0.05 0.13 -0.02 0.06 -0.10 41 1 -0.03 -0.02 -0.06 -0.08 -0.01 0.12 -0.06 0.11 -0.02 42 1 0.06 -0.09 0.18 0.07 -0.09 0.05 0.01 0.03 -0.02 43 6 0.06 0.04 0.11 -0.08 0.01 -0.09 -0.04 -0.12 -0.03 44 1 0.12 -0.02 0.13 -0.13 -0.04 -0.04 -0.06 -0.30 0.11 45 1 0.03 0.03 0.07 -0.15 0.00 -0.16 -0.05 -0.20 -0.24 46 6 0.06 0.13 0.19 0.01 0.09 -0.17 -0.02 0.03 0.08 47 1 0.09 0.12 0.22 -0.05 0.09 -0.24 -0.04 -0.12 0.07 48 1 0.09 0.14 0.24 0.08 0.09 -0.11 -0.01 0.11 0.30 49 1 0.00 0.18 0.17 0.05 0.14 -0.23 0.00 0.22 -0.07 7 8 9 A A A Frequencies -- 58.6178 63.2286 78.5876 Red. masses -- 5.4791 2.3279 4.4548 Frc consts -- 0.0111 0.0055 0.0162 IR Inten -- 9.5042 6.4814 14.6690 Atom AN X Y Z X Y Z X Y Z 1 7 0.06 0.08 0.03 0.00 -0.01 0.00 0.02 0.01 -0.06 2 6 0.10 0.06 0.01 0.00 -0.01 0.00 0.00 0.07 -0.05 3 6 0.14 -0.03 -0.02 -0.01 0.01 0.01 0.01 0.04 -0.06 4 1 0.20 -0.02 -0.05 -0.03 0.01 0.02 0.02 0.03 -0.14 5 1 0.14 -0.05 -0.03 -0.01 0.01 0.01 -0.02 0.10 -0.04 6 6 0.08 -0.11 -0.02 0.00 0.03 0.01 0.03 -0.06 0.00 7 1 0.00 -0.13 -0.01 0.02 0.04 0.00 -0.01 -0.06 0.07 8 6 0.03 0.05 0.02 0.01 -0.01 0.00 -0.03 0.09 0.02 9 1 0.06 0.04 0.01 0.00 -0.01 0.00 -0.02 0.13 0.01 10 1 -0.02 0.00 0.01 0.03 0.01 0.00 -0.05 0.05 0.05 11 1 0.00 0.11 0.05 0.02 -0.03 -0.01 -0.04 0.12 0.05 12 6 0.16 0.11 0.01 -0.02 -0.03 0.00 -0.01 0.12 -0.10 13 1 0.20 0.13 -0.01 -0.02 -0.01 0.00 -0.03 0.12 -0.08 14 1 0.16 0.15 0.06 -0.01 -0.04 0.01 -0.03 0.14 -0.11 15 1 0.17 0.11 -0.01 -0.04 -0.03 0.00 0.02 0.11 -0.12 16 6 0.02 0.06 0.01 0.01 -0.01 0.01 0.04 -0.04 -0.04 17 6 0.08 -0.06 -0.01 -0.01 0.02 0.01 0.07 -0.11 -0.03 18 1 0.16 -0.04 -0.02 -0.03 0.02 0.01 0.13 -0.11 -0.10 19 1 0.03 -0.10 -0.01 0.00 0.04 0.00 0.09 -0.18 0.01 20 6 -0.11 0.04 -0.01 0.05 0.00 0.01 -0.03 -0.05 0.01 21 1 -0.14 0.03 -0.01 0.05 0.00 0.01 -0.01 -0.09 0.03 22 1 -0.15 -0.03 -0.01 0.06 0.02 0.01 -0.07 -0.06 0.05 23 1 -0.16 0.12 -0.02 0.06 -0.03 0.01 -0.06 0.00 -0.01 24 6 0.03 0.15 0.03 0.00 -0.03 0.00 0.08 -0.02 -0.07 25 1 0.02 0.14 0.02 0.01 -0.03 0.00 0.10 -0.07 -0.05 26 1 -0.01 0.21 0.02 0.02 -0.05 0.00 0.05 0.02 -0.07 27 1 0.10 0.17 0.06 -0.02 -0.04 -0.01 0.13 -0.01 -0.10 28 8 0.06 0.06 0.06 0.00 -0.01 -0.01 0.01 -0.03 -0.07 29 1 -0.04 0.05 0.03 0.07 0.10 0.13 0.00 -0.06 0.05 30 6 -0.05 0.03 -0.02 0.02 0.06 0.00 -0.03 -0.06 0.03 31 1 -0.03 0.07 -0.05 0.03 0.17 -0.08 -0.05 -0.04 0.02 32 8 0.01 -0.07 -0.12 -0.05 0.05 0.02 -0.05 -0.01 0.11 33 6 -0.02 -0.08 -0.07 -0.03 0.02 0.00 -0.06 0.03 0.10 34 8 -0.08 -0.10 -0.06 0.05 -0.08 -0.08 -0.15 0.15 0.21 35 8 0.01 -0.08 -0.02 -0.09 0.07 0.08 0.03 -0.06 -0.02 36 11 -0.16 -0.14 0.13 0.02 -0.08 -0.02 0.07 -0.02 -0.04 37 6 -0.07 0.00 -0.02 -0.02 -0.06 -0.03 -0.03 -0.10 0.00 38 1 -0.11 -0.06 0.04 -0.09 -0.23 0.12 -0.09 -0.20 0.09 39 1 -0.07 -0.03 -0.09 -0.02 -0.15 -0.25 0.01 -0.17 -0.14 40 8 -0.07 0.00 -0.04 0.01 0.01 -0.01 -0.01 -0.04 0.05 41 1 -0.03 -0.02 -0.08 0.00 0.03 -0.02 -0.04 -0.03 0.09 42 1 0.13 -0.19 -0.04 -0.02 0.06 0.01 0.06 -0.10 -0.01 43 6 -0.03 0.08 0.02 0.05 0.15 0.03 0.01 0.10 0.03 44 1 0.01 0.15 -0.04 0.11 0.39 -0.15 0.07 0.23 -0.09 45 1 -0.02 0.12 0.11 0.10 0.25 0.31 -0.01 0.18 0.21 46 6 -0.06 0.03 0.02 -0.01 -0.05 -0.03 0.01 0.03 -0.03 47 1 -0.03 0.10 0.05 0.05 0.13 0.03 0.05 0.20 0.00 48 1 -0.07 0.00 -0.08 -0.06 -0.16 -0.33 0.04 -0.06 -0.23 49 1 -0.10 -0.04 0.08 -0.09 -0.29 0.17 -0.06 -0.12 0.10 10 11 12 A A A Frequencies -- 90.0691 100.1175 102.3035 Red. masses -- 4.8776 6.8214 4.6680 Frc consts -- 0.0233 0.0403 0.0288 IR Inten -- 16.4257 19.1318 2.0916 Atom AN X Y Z X Y Z X Y Z 1 7 -0.04 0.03 -0.02 0.02 0.01 -0.04 -0.02 0.03 0.04 2 6 -0.06 0.12 -0.03 0.01 0.04 -0.04 0.00 0.02 0.03 3 6 -0.05 0.09 -0.04 0.02 0.03 -0.03 0.01 0.00 0.02 4 1 -0.03 0.08 -0.08 0.03 0.03 -0.04 0.03 0.01 0.04 5 1 -0.05 0.11 -0.03 0.01 0.02 -0.02 0.02 -0.02 0.01 6 6 -0.05 0.04 -0.02 0.03 0.01 -0.02 -0.02 0.00 0.00 7 1 -0.07 0.04 0.01 0.04 0.02 0.00 -0.04 0.00 -0.02 8 6 -0.09 0.15 0.06 -0.02 0.06 0.01 -0.01 0.01 0.01 9 1 -0.07 0.20 0.05 -0.05 0.09 0.02 0.02 -0.01 0.00 10 1 -0.12 0.10 0.09 0.00 0.04 0.05 -0.04 0.00 -0.02 11 1 -0.10 0.19 0.11 -0.02 0.07 0.00 -0.02 0.03 0.02 12 6 -0.07 0.18 -0.09 0.00 0.07 -0.07 0.03 0.02 0.05 13 1 -0.08 0.22 -0.09 -0.02 0.09 -0.07 0.04 -0.02 0.05 14 1 -0.08 0.21 -0.08 -0.01 0.08 -0.07 0.02 0.03 0.05 15 1 -0.03 0.16 -0.15 0.01 0.06 -0.10 0.05 0.03 0.08 16 6 -0.04 0.05 -0.02 0.05 -0.03 -0.02 -0.04 0.05 0.02 17 6 -0.03 0.03 -0.03 0.04 -0.01 -0.03 -0.04 0.04 0.02 18 1 -0.02 0.03 -0.04 0.03 -0.02 -0.05 -0.03 0.04 0.04 19 1 -0.03 0.02 -0.02 0.05 -0.02 -0.02 -0.05 0.05 0.00 20 6 -0.05 0.05 -0.02 0.10 -0.03 0.05 -0.07 0.05 -0.01 21 1 0.00 0.04 0.00 0.11 -0.06 0.07 -0.09 0.06 -0.02 22 1 -0.09 0.04 0.03 0.10 0.03 0.08 -0.07 0.02 -0.03 23 1 -0.07 0.06 -0.06 0.11 -0.05 0.07 -0.08 0.06 -0.01 24 6 -0.03 0.05 -0.03 0.06 -0.11 -0.05 -0.05 0.08 0.04 25 1 -0.03 0.04 -0.03 0.07 -0.15 -0.04 -0.06 0.11 0.03 26 1 -0.04 0.07 -0.03 0.07 -0.13 -0.03 -0.05 0.08 0.03 27 1 -0.01 0.06 -0.03 0.04 -0.11 -0.11 -0.06 0.08 0.08 28 8 -0.06 -0.06 -0.02 0.02 -0.01 -0.06 -0.01 0.03 0.05 29 1 0.07 -0.05 0.13 -0.14 0.03 0.05 0.05 -0.09 -0.13 30 6 0.08 -0.06 0.10 -0.16 0.02 0.01 -0.01 -0.09 -0.18 31 1 0.09 -0.04 0.08 -0.17 0.06 -0.01 -0.03 -0.04 -0.21 32 8 0.03 -0.10 0.00 0.01 -0.05 0.14 0.10 -0.11 -0.01 33 6 0.02 -0.06 -0.01 0.12 -0.12 0.04 0.01 -0.03 0.06 34 8 0.12 -0.12 -0.07 0.26 -0.19 -0.06 0.02 -0.01 0.07 35 8 -0.08 0.02 0.06 0.06 -0.08 0.03 -0.06 0.04 0.12 36 11 -0.02 -0.06 0.04 0.04 0.17 0.05 0.10 0.06 -0.06 37 6 0.11 -0.07 0.06 -0.19 -0.03 0.00 -0.06 -0.18 -0.16 38 1 0.16 -0.06 0.04 -0.20 -0.07 0.03 -0.16 -0.28 -0.06 39 1 0.12 -0.06 0.08 -0.20 -0.04 -0.06 -0.10 -0.23 -0.30 40 8 0.08 -0.11 0.10 -0.16 0.02 0.02 -0.01 -0.07 -0.18 41 1 0.04 -0.15 0.04 -0.03 0.00 0.09 0.05 -0.12 -0.07 42 1 -0.03 0.01 -0.02 0.03 0.02 -0.02 -0.01 -0.01 -0.01 43 6 0.06 -0.09 -0.01 -0.19 0.03 0.00 0.05 -0.06 -0.03 44 1 0.02 -0.15 0.05 -0.16 0.01 0.00 0.22 -0.08 -0.06 45 1 0.00 -0.11 -0.09 -0.24 0.04 0.00 0.00 -0.03 0.01 46 6 0.14 0.00 -0.06 -0.16 0.10 0.01 0.03 0.08 0.13 47 1 0.08 -0.03 -0.13 -0.15 0.13 0.02 0.13 0.17 0.24 48 1 0.20 0.02 0.03 -0.11 0.10 0.03 0.09 0.06 0.11 49 1 0.20 0.07 -0.14 -0.20 0.13 0.00 -0.15 0.12 0.17 13 14 15 A A A Frequencies -- 109.4246 115.9109 118.0612 Red. masses -- 6.0891 2.5142 2.7184 Frc consts -- 0.0430 0.0199 0.0223 IR Inten -- 15.6075 11.9257 3.4693 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 0.01 0.01 -0.01 0.01 0.01 -0.01 0.00 0.00 2 6 -0.01 -0.01 0.01 0.00 0.02 0.00 -0.01 0.02 0.00 3 6 0.00 -0.04 0.02 0.01 -0.01 0.00 -0.08 0.14 -0.03 4 1 0.03 -0.02 0.08 0.03 0.00 0.02 -0.19 0.10 -0.17 5 1 0.02 -0.10 0.01 0.02 -0.04 0.00 -0.10 0.31 0.00 6 6 -0.03 0.02 -0.02 -0.01 0.00 -0.01 -0.01 0.03 0.07 7 1 -0.02 0.01 -0.08 -0.02 0.00 -0.03 0.00 0.05 0.20 8 6 -0.06 -0.01 0.01 -0.03 0.02 0.02 0.16 0.02 -0.04 9 1 -0.06 -0.03 0.01 -0.02 0.02 0.01 0.19 0.04 -0.05 10 1 -0.07 -0.03 0.01 -0.05 0.00 0.02 0.21 0.11 -0.08 11 1 -0.07 0.01 -0.01 -0.05 0.05 0.03 0.22 -0.09 -0.01 12 6 0.01 0.01 0.01 0.01 0.04 0.00 -0.08 -0.10 0.04 13 1 0.01 0.01 0.01 0.02 0.03 0.00 -0.09 -0.08 0.05 14 1 0.00 0.04 0.02 0.00 0.07 0.00 -0.04 -0.19 0.02 15 1 0.03 0.02 0.00 0.04 0.05 0.00 -0.16 -0.10 0.08 16 6 -0.03 0.02 0.01 -0.01 0.02 0.00 -0.01 -0.01 0.01 17 6 -0.06 0.07 0.00 -0.02 0.03 0.00 0.06 -0.12 0.02 18 1 -0.09 0.07 0.06 -0.03 0.03 0.02 0.13 -0.14 -0.14 19 1 -0.07 0.12 -0.03 -0.03 0.05 -0.02 0.08 -0.26 0.10 20 6 0.02 0.03 0.00 0.00 0.02 0.00 -0.16 -0.03 -0.01 21 1 0.02 0.04 -0.01 0.00 0.03 0.00 -0.19 -0.05 -0.01 22 1 0.04 0.05 -0.01 0.00 0.02 0.00 -0.20 -0.11 -0.01 23 1 0.04 0.00 0.00 0.00 0.01 -0.01 -0.21 0.06 -0.02 24 6 -0.06 0.00 0.02 -0.03 0.01 0.01 0.05 0.10 0.00 25 1 -0.07 0.00 0.01 -0.03 0.03 0.01 0.07 0.10 0.01 26 1 -0.05 -0.03 0.04 -0.02 0.00 0.01 0.01 0.17 -0.06 27 1 -0.09 -0.01 0.02 -0.04 0.01 0.02 0.13 0.12 0.03 28 8 -0.01 0.05 0.02 -0.01 0.00 0.01 -0.01 0.00 -0.01 29 1 0.13 -0.14 -0.05 -0.15 -0.17 -0.32 0.00 -0.03 -0.04 30 6 0.04 -0.11 -0.05 -0.02 -0.11 -0.09 0.00 -0.02 -0.02 31 1 -0.03 -0.08 -0.04 0.02 -0.33 0.06 0.00 -0.04 0.00 32 8 -0.20 0.22 0.15 -0.04 -0.02 0.07 -0.03 0.03 0.03 33 6 0.02 0.01 -0.05 0.00 -0.05 0.03 0.02 -0.02 -0.01 34 8 0.04 -0.02 -0.07 0.03 -0.05 0.02 0.05 -0.05 -0.04 35 8 0.20 -0.14 -0.19 0.02 -0.06 0.00 0.03 -0.03 -0.01 36 11 -0.09 0.03 0.10 0.00 0.05 -0.01 -0.01 0.03 0.00 37 6 0.01 -0.22 -0.07 0.07 0.17 0.00 0.01 0.00 -0.01 38 1 -0.06 -0.34 0.04 0.02 0.35 -0.12 0.00 0.01 -0.01 39 1 0.01 -0.28 -0.23 0.18 0.21 0.19 0.02 0.00 0.00 40 8 0.08 0.01 -0.02 0.00 -0.06 -0.08 0.01 0.00 -0.01 41 1 -0.07 0.10 0.06 -0.02 -0.05 0.01 -0.01 0.01 0.01 42 1 -0.03 0.03 -0.02 0.00 0.00 -0.01 -0.01 0.02 0.05 43 6 0.08 -0.04 0.00 0.08 0.10 0.02 0.02 0.00 0.00 44 1 0.21 -0.02 -0.06 0.02 0.21 -0.04 0.02 0.01 -0.01 45 1 0.00 0.01 0.08 0.21 0.10 0.11 0.03 0.01 0.02 46 6 0.11 0.06 0.04 -0.03 -0.14 0.00 0.01 -0.01 0.01 47 1 0.17 0.22 0.09 0.00 -0.13 0.04 0.02 -0.01 0.02 48 1 0.22 0.01 -0.04 -0.17 -0.17 -0.16 0.00 -0.02 -0.01 49 1 -0.02 0.05 0.10 -0.01 -0.30 0.11 0.00 -0.03 0.02 16 17 18 A A A Frequencies -- 161.3680 174.1282 194.7334 Red. masses -- 3.7988 3.8283 1.0587 Frc consts -- 0.0583 0.0684 0.0237 IR Inten -- 24.4031 50.9054 0.3382 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.14 -0.03 0.00 0.01 0.00 0.00 0.00 -0.01 2 6 -0.01 0.01 -0.02 0.01 0.01 -0.01 0.01 -0.01 0.00 3 6 0.01 0.00 0.02 0.02 -0.01 0.00 0.01 -0.02 0.00 4 1 0.02 0.01 0.06 0.03 0.00 0.00 0.03 -0.01 0.03 5 1 0.01 -0.05 0.01 0.02 -0.02 -0.01 0.02 -0.05 0.00 6 6 0.01 0.03 0.00 0.01 -0.01 -0.01 0.00 0.00 -0.01 7 1 0.04 0.04 -0.01 0.00 -0.01 -0.02 0.00 0.00 -0.03 8 6 -0.06 -0.05 -0.14 -0.01 0.01 0.00 0.03 0.00 0.02 9 1 -0.21 -0.14 -0.08 -0.03 0.02 0.01 -0.34 0.04 0.16 10 1 0.04 0.03 -0.10 0.01 0.01 0.02 0.32 0.13 0.25 11 1 -0.05 -0.08 -0.33 -0.01 0.01 -0.02 0.09 -0.16 -0.30 12 6 0.02 -0.06 0.06 0.01 0.02 -0.01 0.00 -0.01 -0.02 13 1 0.02 -0.18 0.08 0.03 0.05 -0.02 0.03 0.08 -0.05 14 1 0.00 -0.05 0.01 0.03 0.00 0.03 0.04 -0.05 0.06 15 1 0.06 -0.01 0.16 -0.02 0.00 -0.03 -0.08 -0.04 -0.06 16 6 0.00 0.02 0.02 0.00 0.01 0.00 -0.01 0.01 0.00 17 6 0.01 0.00 -0.01 0.00 0.00 -0.01 -0.02 0.02 0.00 18 1 0.02 -0.01 -0.05 0.01 0.01 0.00 -0.03 0.02 0.02 19 1 0.01 -0.04 0.01 0.00 0.01 -0.01 -0.02 0.04 -0.02 20 6 -0.04 0.01 0.15 0.01 0.01 0.01 -0.03 0.01 0.02 21 1 -0.18 -0.10 0.14 0.03 0.00 0.02 0.36 0.03 0.12 22 1 0.04 0.06 0.08 -0.01 0.01 0.03 -0.30 -0.03 0.31 23 1 -0.02 0.06 0.31 0.00 0.01 -0.01 -0.14 0.04 -0.36 24 6 0.02 -0.08 -0.04 0.01 0.00 -0.01 0.00 0.00 -0.02 25 1 0.00 -0.26 -0.02 0.01 -0.02 0.00 -0.02 -0.09 -0.01 26 1 -0.03 -0.01 0.06 0.00 0.00 0.00 -0.04 0.06 0.03 27 1 0.11 -0.04 -0.20 0.01 0.00 -0.02 0.07 0.02 -0.08 28 8 0.02 0.26 -0.05 0.00 -0.01 0.00 0.00 0.00 0.00 29 1 0.06 -0.12 -0.02 0.12 0.36 0.32 -0.01 -0.01 -0.02 30 6 0.02 -0.08 0.06 0.11 0.23 0.01 -0.01 -0.01 0.00 31 1 0.04 -0.15 0.10 0.19 0.48 -0.20 -0.01 -0.02 0.01 32 8 0.02 -0.05 -0.02 -0.09 0.03 0.06 0.00 0.00 0.00 33 6 -0.01 -0.05 0.01 -0.05 -0.10 0.08 0.00 0.00 0.00 34 8 -0.02 -0.06 0.01 -0.11 -0.15 0.06 0.00 0.00 0.00 35 8 -0.01 -0.03 0.05 0.03 -0.15 0.09 0.00 0.00 0.00 36 11 -0.03 0.02 -0.05 -0.05 0.07 -0.11 0.00 0.00 0.00 37 6 0.03 -0.05 0.09 0.05 0.06 -0.04 0.00 0.00 0.00 38 1 0.02 -0.04 0.08 0.11 -0.04 0.01 0.00 0.00 -0.01 39 1 0.06 -0.06 0.10 -0.06 0.06 -0.12 0.00 0.00 0.00 40 8 -0.02 0.01 -0.01 0.02 -0.02 -0.05 0.00 0.00 0.01 41 1 -0.05 -0.07 0.01 0.02 0.00 -0.06 0.00 0.00 0.00 42 1 -0.01 0.06 -0.01 0.01 -0.01 -0.01 0.00 0.00 -0.02 43 6 0.00 0.00 0.04 0.05 -0.03 -0.03 0.00 0.00 0.00 44 1 -0.04 0.03 0.03 0.03 -0.09 0.01 0.00 0.00 0.00 45 1 -0.05 0.02 0.07 0.09 -0.07 -0.11 0.00 0.00 0.00 46 6 0.07 0.00 -0.09 0.03 -0.02 0.03 0.00 0.00 0.00 47 1 0.02 0.09 -0.16 -0.01 -0.23 0.01 0.00 0.01 0.01 48 1 0.15 -0.04 -0.15 -0.05 0.08 0.23 0.00 0.00 0.00 49 1 0.11 -0.05 -0.06 0.12 0.12 -0.11 -0.01 0.00 0.01 19 20 21 A A A Frequencies -- 206.1261 221.5596 240.9928 Red. masses -- 3.7129 4.0101 1.8244 Frc consts -- 0.0929 0.1160 0.0624 IR Inten -- 2.5106 33.4319 40.2161 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 -0.06 0.01 0.00 0.01 -0.01 -0.01 0.00 0.00 2 6 0.00 -0.01 0.03 -0.01 0.00 -0.01 0.00 -0.01 0.02 3 6 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 4 1 -0.02 -0.02 -0.04 -0.02 0.00 -0.01 -0.02 -0.01 -0.05 5 1 0.00 0.03 -0.01 -0.01 0.01 -0.01 -0.01 0.04 0.00 6 6 -0.02 -0.04 0.00 0.01 0.01 -0.01 -0.03 -0.04 0.01 7 1 -0.06 -0.05 0.00 0.02 0.02 0.00 -0.08 -0.06 0.02 8 6 0.04 0.03 0.11 -0.03 -0.01 -0.02 0.04 0.02 0.06 9 1 0.20 0.11 0.04 -0.03 -0.02 -0.01 0.35 0.06 -0.07 10 1 -0.06 -0.04 0.06 -0.03 -0.01 -0.02 -0.17 -0.09 -0.10 11 1 0.04 0.06 0.30 -0.04 0.01 -0.03 0.02 0.11 0.36 12 6 -0.03 0.02 -0.03 -0.01 0.00 -0.01 -0.01 -0.02 0.03 13 1 -0.03 0.12 -0.05 0.01 0.04 -0.03 -0.08 -0.17 0.10 14 1 0.00 -0.01 0.02 0.01 -0.02 0.02 -0.07 0.04 -0.10 15 1 -0.08 -0.03 -0.10 -0.04 -0.02 -0.04 0.12 0.04 0.11 16 6 0.00 -0.02 -0.01 0.01 0.01 0.00 0.00 -0.01 -0.02 17 6 -0.02 0.00 0.01 0.01 0.00 -0.01 -0.01 0.01 0.01 18 1 -0.03 0.01 0.05 0.02 -0.01 -0.04 -0.02 0.02 0.06 19 1 -0.02 0.04 -0.01 0.01 -0.03 0.00 -0.01 0.05 -0.01 20 6 0.04 -0.01 -0.10 0.00 0.00 0.03 0.04 0.00 -0.07 21 1 0.16 0.07 -0.09 -0.10 -0.03 0.01 0.32 0.08 -0.02 22 1 -0.03 -0.04 -0.04 0.08 0.03 -0.04 -0.13 -0.04 0.10 23 1 0.02 -0.06 -0.24 0.03 0.01 0.15 -0.02 -0.04 -0.36 24 6 -0.03 0.02 0.03 0.01 -0.01 -0.01 0.00 -0.03 -0.02 25 1 -0.03 0.15 0.01 -0.01 -0.07 -0.01 -0.09 -0.30 -0.03 26 1 0.00 -0.03 -0.02 -0.02 0.03 0.03 -0.11 0.13 0.14 27 1 -0.10 0.00 0.13 0.06 0.01 -0.06 0.19 0.03 -0.19 28 8 0.02 0.01 0.00 0.00 -0.01 0.00 0.01 0.11 -0.02 29 1 0.09 -0.18 -0.13 -0.15 -0.12 -0.21 0.00 0.01 0.00 30 6 0.01 -0.10 0.02 -0.08 -0.05 -0.01 0.00 0.01 0.00 31 1 0.00 -0.23 0.12 -0.31 -0.17 0.15 -0.01 0.02 0.00 32 8 0.05 0.10 -0.11 0.06 0.04 -0.07 0.03 -0.03 0.05 33 6 0.00 -0.02 0.01 0.02 -0.01 0.01 0.03 0.00 0.02 34 8 -0.12 -0.11 -0.03 -0.06 -0.08 -0.02 0.06 0.02 0.03 35 8 0.09 -0.03 0.14 0.06 -0.01 0.10 0.00 0.01 -0.01 36 11 0.01 0.07 -0.06 -0.07 0.01 -0.09 -0.08 -0.04 -0.05 37 6 -0.03 -0.06 0.13 0.02 0.01 -0.15 0.00 0.00 -0.02 38 1 -0.05 -0.01 0.10 0.03 0.04 -0.18 0.00 -0.01 -0.01 39 1 -0.01 -0.05 0.16 0.07 0.02 -0.09 0.00 0.00 -0.02 40 8 -0.03 0.12 -0.06 0.13 0.07 0.27 0.00 0.00 0.01 41 1 -0.04 0.14 -0.08 0.01 0.06 0.10 0.02 -0.03 0.05 42 1 0.00 -0.07 0.01 0.00 0.03 0.00 0.01 -0.09 0.02 43 6 -0.06 -0.01 0.08 0.04 0.00 -0.11 0.01 0.00 -0.01 44 1 -0.10 0.02 0.07 0.13 -0.03 -0.11 0.01 0.01 -0.01 45 1 -0.13 0.02 0.10 0.10 -0.01 -0.10 0.01 0.00 -0.01 46 6 0.05 0.01 -0.09 -0.08 0.01 0.12 -0.01 0.00 0.01 47 1 0.00 0.22 -0.18 0.11 0.14 0.34 0.00 -0.03 0.02 48 1 0.20 -0.07 -0.24 -0.12 -0.04 -0.04 -0.03 0.01 0.03 49 1 0.06 -0.08 -0.02 -0.35 -0.06 0.27 0.00 0.01 0.00 22 23 24 A A A Frequencies -- 251.1090 252.4229 267.2091 Red. masses -- 2.1052 1.3328 1.4611 Frc consts -- 0.0782 0.0500 0.0615 IR Inten -- 17.5426 16.1252 5.7490 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 4 1 -0.02 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.06 5 1 0.00 0.02 0.00 0.00 0.01 0.00 -0.01 0.05 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.05 0.01 7 1 -0.02 -0.01 0.00 -0.01 0.00 0.00 -0.08 -0.06 0.03 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.01 9 1 0.16 0.00 -0.06 0.08 -0.01 -0.03 0.06 0.01 -0.02 10 1 -0.13 -0.06 -0.08 -0.06 -0.03 -0.05 0.01 0.02 -0.03 11 1 -0.03 0.07 0.15 -0.01 0.03 0.07 0.03 0.01 0.02 12 6 0.00 -0.01 0.02 0.01 -0.01 0.01 0.02 0.00 0.03 13 1 -0.01 -0.06 0.03 0.00 -0.05 0.03 -0.02 -0.12 0.07 14 1 -0.01 0.00 -0.01 -0.01 0.01 -0.01 -0.04 0.05 -0.06 15 1 0.03 0.01 0.04 0.04 0.01 0.04 0.11 0.05 0.10 16 6 0.00 0.01 -0.01 0.00 0.01 0.00 -0.01 -0.01 0.00 17 6 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 -0.01 0.01 18 1 0.00 0.01 0.01 0.00 0.01 0.01 0.00 -0.01 0.03 19 1 0.00 0.02 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 20 6 0.01 0.01 -0.01 0.00 0.01 0.00 0.03 0.00 -0.02 21 1 0.08 0.02 0.01 0.05 0.01 0.01 0.22 0.05 0.02 22 1 -0.04 0.00 0.04 -0.03 0.00 0.03 -0.09 -0.02 0.10 23 1 -0.01 0.01 -0.08 -0.01 0.00 -0.04 -0.01 -0.03 -0.21 24 6 0.01 -0.01 -0.02 0.01 -0.01 -0.01 0.00 -0.03 -0.02 25 1 -0.11 -0.36 -0.03 -0.05 -0.19 -0.01 0.19 0.43 0.01 26 1 -0.14 0.21 0.20 -0.07 0.11 0.10 0.22 -0.37 -0.32 27 1 0.28 0.08 -0.23 0.14 0.04 -0.12 -0.40 -0.16 0.23 28 8 0.00 0.01 0.00 -0.01 -0.01 0.00 0.00 0.10 -0.02 29 1 -0.03 -0.03 -0.02 0.00 0.07 0.06 -0.02 0.01 0.02 30 6 -0.02 -0.03 0.00 0.02 0.05 0.01 -0.01 0.01 0.02 31 1 -0.06 -0.04 0.02 0.05 0.08 -0.03 -0.02 0.02 0.01 32 8 -0.05 0.01 -0.07 -0.03 -0.01 -0.01 -0.03 -0.02 -0.01 33 6 -0.05 -0.02 -0.04 -0.03 -0.01 -0.01 -0.03 -0.02 -0.02 34 8 -0.08 -0.04 -0.05 -0.03 -0.01 -0.01 -0.02 -0.01 -0.01 35 8 -0.02 -0.02 0.00 -0.03 -0.02 -0.02 -0.03 -0.02 -0.01 36 11 0.13 0.06 0.09 0.06 0.02 0.04 0.05 0.02 0.03 37 6 0.00 -0.02 -0.03 0.02 0.04 0.01 0.02 0.01 -0.03 38 1 -0.04 -0.07 0.02 0.08 0.10 -0.05 0.03 0.00 -0.03 39 1 0.03 -0.06 -0.09 -0.01 0.09 0.10 0.02 0.00 -0.02 40 8 0.01 -0.02 0.05 -0.01 -0.02 -0.01 0.01 -0.01 0.05 41 1 -0.06 -0.02 -0.02 -0.01 -0.02 -0.02 -0.03 -0.05 0.02 42 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.02 -0.10 0.01 43 6 0.03 0.05 0.00 -0.02 -0.07 -0.02 0.02 0.00 -0.03 44 1 0.05 0.11 -0.05 -0.04 -0.16 0.05 0.03 -0.01 -0.02 45 1 0.05 0.07 0.07 -0.03 -0.11 -0.13 0.03 -0.01 -0.03 46 6 -0.01 -0.01 0.01 0.01 0.01 0.01 -0.01 0.00 0.02 47 1 -0.10 -0.37 -0.06 0.17 0.48 0.14 0.02 0.00 0.05 48 1 -0.18 0.13 0.30 0.21 -0.18 -0.38 -0.02 0.00 0.01 49 1 0.21 0.14 -0.18 -0.33 -0.20 0.28 -0.04 0.00 0.03 25 26 27 A A A Frequencies -- 275.1892 276.4936 282.7485 Red. masses -- 1.9793 1.6430 1.4607 Frc consts -- 0.0883 0.0740 0.0688 IR Inten -- 4.6701 2.9688 1.2229 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 0.01 -0.03 0.00 0.01 0.01 -0.03 -0.01 0.00 2 6 0.00 -0.04 0.00 -0.02 0.03 0.00 -0.01 -0.02 0.00 3 6 0.02 -0.08 0.01 -0.03 0.04 -0.01 -0.03 0.00 -0.02 4 1 0.08 -0.06 0.05 -0.05 0.02 -0.10 -0.07 0.00 0.00 5 1 0.03 -0.15 0.00 -0.05 0.12 0.01 -0.02 0.02 -0.02 6 6 -0.02 -0.07 -0.02 -0.02 -0.06 0.05 0.00 0.06 -0.02 7 1 -0.09 -0.10 -0.08 -0.10 -0.07 0.11 0.08 0.08 -0.02 8 6 0.10 0.02 0.12 -0.03 0.01 -0.06 -0.06 -0.02 0.01 9 1 0.16 0.17 0.08 -0.17 -0.05 0.00 0.15 -0.03 -0.07 10 1 0.11 0.00 0.15 0.05 0.07 -0.02 -0.24 -0.14 -0.09 11 1 0.14 -0.04 0.25 -0.02 -0.03 -0.21 -0.11 0.11 0.21 12 6 -0.09 -0.05 -0.07 0.00 0.02 0.02 0.09 0.00 0.07 13 1 -0.02 0.27 -0.16 0.20 0.36 -0.16 0.34 0.28 -0.14 14 1 0.06 -0.24 0.13 0.19 -0.15 0.37 0.26 -0.13 0.45 15 1 -0.37 -0.18 -0.22 -0.33 -0.11 -0.12 -0.21 -0.11 -0.04 16 6 -0.01 0.04 -0.02 0.01 -0.02 0.00 0.00 -0.01 0.00 17 6 -0.02 0.05 -0.01 0.03 -0.05 0.01 -0.01 0.01 0.00 18 1 -0.02 0.07 0.08 0.08 -0.05 -0.01 -0.04 0.00 -0.03 19 1 -0.04 0.12 -0.05 0.04 -0.09 0.04 -0.01 0.00 0.00 20 6 -0.02 0.04 0.07 0.10 -0.01 -0.11 -0.03 -0.01 0.02 21 1 -0.24 -0.07 0.04 0.04 0.10 -0.15 0.10 -0.02 0.06 22 1 0.12 0.11 -0.06 0.19 0.00 -0.20 -0.13 -0.03 0.13 23 1 0.04 0.07 0.32 0.16 -0.11 -0.07 -0.08 0.02 -0.11 24 6 0.01 0.03 -0.05 -0.06 -0.01 0.06 0.09 -0.01 -0.07 25 1 0.04 0.04 -0.03 -0.15 -0.08 0.02 0.20 0.05 -0.02 26 1 0.02 0.01 -0.08 -0.09 0.04 0.17 0.11 -0.04 -0.20 27 1 -0.01 0.02 -0.05 0.01 0.01 0.04 0.04 -0.02 -0.07 28 8 0.02 0.09 -0.05 0.01 0.07 0.02 -0.03 -0.01 0.00 29 1 -0.01 0.01 0.02 0.00 0.01 0.01 0.00 -0.01 -0.01 30 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 32 8 -0.01 -0.03 0.01 -0.01 -0.02 0.01 0.01 0.00 0.00 33 6 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 34 8 0.01 0.01 0.01 0.01 0.01 0.00 0.01 0.01 0.00 35 8 -0.03 0.00 -0.02 -0.02 0.00 -0.01 0.01 0.01 0.00 36 11 0.02 0.00 0.02 0.01 0.00 0.01 -0.01 0.00 0.00 37 6 0.01 0.01 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 38 1 0.02 0.00 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.01 39 1 0.01 0.01 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 40 8 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 -0.01 41 1 -0.02 -0.05 0.02 -0.01 -0.03 0.01 0.00 -0.01 0.00 42 1 0.02 -0.13 0.01 0.03 -0.14 0.06 -0.04 0.14 -0.02 43 6 0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.01 44 1 0.02 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 45 1 0.02 -0.01 -0.02 0.01 0.00 -0.01 0.00 0.00 0.01 46 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 47 1 0.02 0.00 0.03 0.01 0.00 0.02 0.00 0.00 -0.01 48 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 49 1 -0.02 -0.01 0.02 -0.01 0.00 0.01 0.01 0.00 -0.01 28 29 30 A A A Frequencies -- 294.4752 302.0242 324.2530 Red. masses -- 2.8702 2.5072 1.8059 Frc consts -- 0.1466 0.1347 0.1119 IR Inten -- 4.7672 0.5189 2.4056 Atom AN X Y Z X Y Z X Y Z 1 7 0.08 -0.03 0.01 0.00 0.00 -0.01 -0.04 -0.04 0.01 2 6 0.02 -0.05 0.03 0.02 0.06 -0.01 -0.01 -0.02 0.05 3 6 0.01 -0.01 0.05 0.08 -0.01 0.13 -0.04 0.00 0.00 4 1 -0.05 0.00 0.18 0.21 0.03 0.27 -0.08 -0.01 -0.02 5 1 0.06 -0.08 0.01 0.04 -0.23 0.14 -0.02 0.05 -0.02 6 6 0.04 0.19 -0.04 0.01 0.03 0.08 -0.05 0.01 0.00 7 1 0.32 0.26 -0.06 0.02 0.02 0.02 -0.03 0.02 -0.01 8 6 -0.09 -0.04 0.11 0.09 0.03 -0.12 0.03 0.00 0.10 9 1 -0.11 -0.02 0.12 0.20 -0.04 -0.16 -0.26 0.05 0.21 10 1 -0.12 -0.12 0.15 0.06 0.11 -0.25 0.26 0.11 0.28 11 1 -0.14 0.05 0.10 0.12 -0.02 -0.07 0.09 -0.15 -0.14 12 6 -0.04 -0.01 -0.07 -0.01 0.08 -0.06 0.09 0.05 0.08 13 1 -0.10 0.07 -0.04 0.00 0.21 -0.09 0.10 -0.11 0.09 14 1 -0.05 -0.01 -0.09 0.02 0.06 0.01 0.00 0.19 0.04 15 1 -0.04 -0.04 -0.14 -0.07 0.03 -0.16 0.26 0.11 0.14 16 6 0.02 -0.07 -0.01 -0.02 -0.06 0.02 -0.02 -0.04 -0.03 17 6 0.02 -0.05 -0.05 -0.07 0.06 0.12 -0.05 0.01 0.01 18 1 -0.03 -0.10 -0.22 -0.20 0.06 0.26 -0.09 0.01 0.04 19 1 0.07 -0.15 0.02 -0.03 0.24 0.06 -0.02 0.06 -0.01 20 6 -0.07 -0.08 -0.10 -0.11 -0.08 -0.10 0.01 -0.04 -0.09 21 1 -0.07 -0.04 -0.11 -0.19 -0.02 -0.14 -0.27 -0.03 -0.17 22 1 -0.10 -0.17 -0.10 -0.11 -0.22 -0.17 0.22 -0.01 -0.31 23 1 -0.11 -0.03 -0.14 -0.15 -0.01 -0.10 0.10 -0.08 0.17 24 6 -0.04 0.02 0.07 0.02 -0.09 -0.04 0.08 0.01 -0.10 25 1 -0.09 0.11 0.03 0.07 -0.12 0.00 0.14 -0.06 -0.05 26 1 -0.04 0.02 0.08 0.04 -0.12 -0.06 0.02 0.10 -0.16 27 1 -0.04 0.01 0.19 0.00 -0.09 -0.09 0.18 0.04 -0.15 28 8 0.10 0.13 -0.02 0.00 0.01 0.01 -0.02 0.04 -0.01 29 1 0.00 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.03 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 32 8 -0.02 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 33 6 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 34 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 35 8 -0.03 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 36 11 0.02 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.03 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.02 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 41 1 -0.02 -0.04 0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 42 1 -0.11 0.43 -0.08 -0.01 0.04 0.02 -0.06 0.02 0.00 43 6 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 46 6 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 47 1 0.01 0.00 0.04 0.00 0.00 0.01 0.00 0.00 0.01 48 1 -0.03 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 49 1 -0.04 0.00 0.02 -0.01 0.00 0.00 -0.01 0.00 0.00 31 32 33 A A A Frequencies -- 343.9433 387.6553 391.6674 Red. masses -- 2.9190 2.6126 2.5017 Frc consts -- 0.2035 0.2313 0.2261 IR Inten -- 6.0495 1.0998 4.2654 Atom AN X Y Z X Y Z X Y Z 1 7 0.09 0.07 -0.02 -0.01 0.00 -0.05 0.05 -0.03 0.00 2 6 0.05 0.08 0.07 -0.03 -0.10 0.01 0.03 -0.04 -0.01 3 6 0.05 0.05 0.06 -0.08 -0.02 0.05 -0.05 0.07 -0.07 4 1 0.09 0.06 0.08 -0.16 -0.04 0.03 -0.19 0.01 -0.25 5 1 0.11 0.00 0.01 -0.13 0.04 0.09 -0.06 0.32 -0.04 6 6 -0.04 -0.02 0.01 0.01 0.03 0.11 -0.01 -0.03 0.02 7 1 -0.18 -0.06 0.02 0.05 0.05 0.12 -0.16 -0.07 0.04 8 6 -0.07 0.06 0.07 0.07 -0.08 0.04 -0.04 -0.05 0.00 9 1 -0.17 0.03 0.11 0.12 -0.01 0.01 -0.07 -0.07 0.02 10 1 -0.08 0.00 0.13 0.11 -0.03 0.03 -0.06 -0.10 0.03 11 1 -0.13 0.15 -0.02 0.13 -0.18 0.10 -0.08 0.02 -0.03 12 6 -0.05 -0.08 0.14 0.12 0.08 -0.03 0.04 -0.01 -0.04 13 1 -0.06 -0.11 0.15 0.21 0.10 -0.10 0.04 0.02 -0.05 14 1 0.02 -0.25 0.11 0.05 0.28 0.09 0.03 0.02 -0.02 15 1 -0.20 -0.07 0.26 0.26 0.06 -0.13 0.06 -0.02 -0.08 16 6 0.04 0.05 -0.10 0.02 0.09 -0.04 0.03 -0.01 0.01 17 6 0.05 0.03 -0.07 0.10 0.00 0.01 -0.02 0.10 0.05 18 1 0.09 0.03 -0.10 0.22 0.00 -0.10 -0.14 0.12 0.25 19 1 0.12 0.00 -0.01 0.15 -0.13 0.11 -0.03 0.30 -0.06 20 6 -0.09 0.04 -0.08 -0.06 0.10 0.00 -0.05 -0.02 0.02 21 1 -0.20 0.00 -0.10 -0.08 0.05 0.01 -0.10 -0.07 0.03 22 1 -0.09 -0.05 -0.12 -0.08 0.07 0.01 -0.09 -0.09 0.03 23 1 -0.14 0.16 -0.02 -0.09 0.17 0.01 -0.10 0.08 0.04 24 6 -0.07 -0.13 -0.10 -0.13 -0.07 0.00 0.01 0.00 0.05 25 1 -0.07 -0.15 -0.10 -0.23 -0.11 -0.05 -0.02 0.01 0.03 26 1 0.04 -0.29 -0.01 -0.04 -0.21 0.18 0.01 -0.01 0.07 27 1 -0.24 -0.17 -0.20 -0.28 -0.11 -0.07 0.00 -0.01 0.07 28 8 0.08 -0.09 0.01 -0.02 -0.02 -0.11 0.06 0.02 -0.03 29 1 0.00 0.00 0.01 -0.01 0.00 0.00 0.15 -0.04 0.08 30 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.11 -0.05 0.04 31 1 0.01 0.00 -0.01 -0.01 0.00 0.00 0.19 -0.03 0.00 32 8 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 33 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 34 8 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 35 8 0.01 0.01 0.01 0.00 0.00 0.00 0.02 0.00 0.01 36 11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.01 0.00 0.00 0.00 0.05 -0.03 0.06 38 1 -0.01 0.00 0.01 -0.01 0.00 0.00 0.11 -0.03 0.04 39 1 0.00 0.00 0.01 -0.01 0.00 -0.01 0.10 -0.05 0.05 40 8 0.01 -0.02 0.00 -0.01 0.01 0.00 0.07 -0.07 -0.04 41 1 0.03 0.03 -0.02 0.00 0.00 0.00 0.04 -0.05 -0.04 42 1 0.05 -0.15 0.03 0.00 0.08 0.18 0.06 -0.14 0.05 43 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.08 0.04 -0.06 44 1 -0.02 0.00 0.00 0.01 0.00 0.00 -0.13 0.04 -0.05 45 1 -0.02 0.00 0.00 0.01 0.00 0.00 -0.12 0.05 -0.05 46 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.16 0.05 0.01 47 1 -0.01 0.01 0.00 0.01 0.00 -0.01 -0.08 -0.01 0.12 48 1 -0.01 0.00 0.00 0.02 -0.01 0.00 -0.25 0.08 0.02 49 1 -0.02 0.00 0.00 0.02 -0.01 0.00 -0.26 0.07 0.03 34 35 36 A A A Frequencies -- 395.7079 415.2289 446.2667 Red. masses -- 2.4095 3.4348 3.0111 Frc consts -- 0.2223 0.3489 0.3533 IR Inten -- 4.7336 6.3906 5.6273 Atom AN X Y Z X Y Z X Y Z 1 7 -0.05 0.03 0.00 0.00 -0.01 -0.06 -0.11 0.00 0.01 2 6 -0.04 0.03 0.01 -0.05 0.07 -0.02 -0.01 0.00 -0.11 3 6 0.03 -0.08 0.07 0.02 -0.03 0.01 0.06 -0.03 -0.10 4 1 0.19 -0.02 0.27 0.14 0.01 0.10 0.05 -0.04 -0.19 5 1 0.04 -0.34 0.04 -0.01 -0.19 0.01 -0.07 0.06 0.00 6 6 0.00 0.03 -0.02 0.00 -0.01 -0.02 0.22 0.00 -0.01 7 1 0.15 0.07 -0.03 -0.01 -0.02 -0.07 0.37 0.04 -0.03 8 6 0.05 0.04 -0.01 0.00 0.10 0.00 -0.03 0.08 0.06 9 1 0.11 0.07 -0.04 0.00 0.17 -0.01 -0.15 0.26 0.09 10 1 0.08 0.11 -0.05 0.05 0.13 0.02 0.04 0.00 0.23 11 1 0.10 -0.05 0.04 0.04 0.04 0.03 -0.03 0.07 0.06 12 6 -0.02 0.02 0.05 0.05 -0.02 0.16 0.01 -0.10 -0.02 13 1 0.00 0.01 0.04 0.20 -0.14 0.08 0.01 -0.20 -0.01 14 1 -0.01 0.01 0.08 0.10 -0.08 0.25 0.04 -0.20 -0.06 15 1 -0.04 0.03 0.08 -0.03 0.04 0.32 -0.07 -0.06 0.11 16 6 -0.04 0.01 -0.01 0.06 -0.07 0.00 -0.01 0.05 0.10 17 6 0.02 -0.10 -0.05 -0.01 0.05 0.00 0.06 0.01 0.09 18 1 0.13 -0.13 -0.26 -0.15 0.05 0.15 0.07 0.03 0.19 19 1 0.03 -0.31 0.06 0.00 0.23 -0.08 -0.08 0.05 -0.01 20 6 0.06 0.02 -0.01 -0.01 -0.10 0.03 -0.04 0.05 -0.09 21 1 0.13 0.06 0.00 -0.02 -0.16 0.05 -0.16 0.21 -0.17 22 1 0.09 0.11 0.01 -0.05 -0.14 0.07 0.02 -0.08 -0.22 23 1 0.11 -0.09 -0.03 -0.05 -0.02 0.04 -0.03 0.04 -0.08 24 6 -0.02 0.03 -0.03 -0.04 0.07 0.15 0.01 -0.08 0.05 25 1 -0.01 0.03 -0.02 -0.20 0.15 0.05 0.04 -0.16 0.08 26 1 -0.03 0.04 -0.05 -0.09 0.15 0.23 0.07 -0.18 0.11 27 1 -0.01 0.03 -0.02 0.05 0.07 0.33 -0.09 -0.10 -0.08 28 8 -0.06 0.00 -0.01 -0.01 -0.05 -0.28 -0.12 0.02 0.01 29 1 0.13 -0.04 0.07 -0.01 0.00 -0.01 0.01 -0.01 0.01 30 6 0.10 -0.05 0.04 -0.01 0.01 0.01 0.00 -0.01 0.02 31 1 0.18 -0.04 0.00 -0.03 0.00 0.02 0.02 -0.02 0.02 32 8 0.00 0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 33 6 0.00 0.02 -0.01 -0.01 -0.01 0.00 0.00 0.01 -0.01 34 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.03 0.01 0.02 -0.02 -0.01 -0.01 0.01 0.01 0.01 36 11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.05 -0.03 0.05 0.00 0.00 -0.01 0.02 -0.01 0.00 38 1 0.09 -0.03 0.04 0.01 -0.01 -0.01 0.04 -0.02 0.00 39 1 0.10 -0.04 0.05 0.01 0.00 -0.01 0.04 -0.02 0.00 40 8 0.07 -0.08 -0.04 -0.01 0.04 0.02 -0.02 0.00 -0.01 41 1 0.02 -0.06 -0.04 -0.01 0.01 0.01 -0.03 -0.04 0.00 42 1 -0.08 0.14 -0.04 0.01 -0.01 0.01 0.12 0.16 -0.04 43 6 -0.07 0.04 -0.05 0.02 0.00 -0.01 0.01 0.00 -0.02 44 1 -0.11 0.04 -0.04 0.02 0.00 -0.01 0.01 0.00 -0.02 45 1 -0.11 0.05 -0.05 0.02 0.00 -0.01 0.01 0.00 -0.02 46 6 -0.15 0.05 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 47 1 -0.07 -0.01 0.11 0.02 -0.01 0.01 0.01 -0.01 0.03 48 1 -0.22 0.07 0.02 0.01 0.00 0.00 -0.03 0.01 0.01 49 1 -0.23 0.06 0.02 0.01 0.00 0.00 -0.03 0.01 0.01 37 38 39 A A A Frequencies -- 461.9261 465.6243 487.0253 Red. masses -- 4.0827 3.3146 7.8258 Frc consts -- 0.5133 0.4234 1.0937 IR Inten -- 34.3963 1.6133 26.6590 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 0.01 0.01 -0.01 -0.02 -0.11 0.02 0.03 -0.02 2 6 -0.03 0.00 -0.01 0.11 0.00 -0.10 0.00 -0.01 -0.01 3 6 -0.01 -0.02 -0.02 0.08 0.11 0.08 -0.02 0.00 0.01 4 1 -0.01 -0.02 -0.03 0.06 0.10 0.09 -0.02 0.00 0.01 5 1 -0.02 -0.02 -0.02 0.01 0.09 0.13 -0.01 0.00 0.00 6 6 0.02 0.00 -0.02 0.01 0.03 0.13 -0.02 0.00 0.00 7 1 0.04 0.00 -0.04 0.02 0.05 0.25 -0.04 0.00 0.00 8 6 0.01 0.01 0.00 -0.04 0.05 0.04 0.01 -0.01 0.01 9 1 0.01 0.03 0.00 -0.12 0.15 0.06 0.01 0.01 0.01 10 1 0.03 0.03 0.00 -0.09 -0.16 0.20 0.01 -0.01 0.02 11 1 0.02 -0.03 0.01 -0.13 0.21 0.05 0.01 -0.01 0.02 12 6 -0.01 0.00 0.01 0.12 -0.12 -0.08 0.01 -0.01 -0.01 13 1 0.00 0.00 0.01 0.13 -0.20 -0.08 0.02 -0.01 -0.01 14 1 -0.01 0.00 0.02 0.14 -0.18 -0.10 0.01 0.01 0.00 15 1 -0.02 0.00 0.01 0.07 -0.08 0.03 0.02 -0.01 -0.01 16 6 0.02 0.00 0.03 -0.12 -0.04 -0.08 0.01 -0.03 -0.01 17 6 0.01 0.01 -0.01 -0.07 -0.07 0.13 -0.01 0.00 0.00 18 1 0.00 0.01 0.02 -0.04 -0.06 0.12 -0.05 0.00 0.03 19 1 -0.01 0.03 -0.03 0.00 -0.04 0.15 0.02 0.05 -0.01 20 6 -0.01 0.00 -0.02 0.05 -0.03 0.05 0.01 -0.04 0.00 21 1 -0.03 0.03 -0.03 0.13 -0.11 0.09 0.01 -0.05 0.00 22 1 -0.01 -0.05 -0.04 0.11 0.22 0.11 0.00 -0.04 0.01 23 1 -0.02 0.02 -0.03 0.14 -0.18 0.11 0.00 -0.03 0.00 24 6 0.02 -0.01 0.04 -0.13 0.08 -0.11 0.00 0.02 0.02 25 1 0.02 -0.01 0.03 -0.16 0.12 -0.13 -0.03 0.06 0.00 26 1 0.03 -0.03 0.04 -0.17 0.15 -0.12 -0.01 0.04 0.02 27 1 -0.01 -0.02 0.03 -0.05 0.09 -0.01 0.02 0.02 0.08 28 8 -0.01 0.04 -0.02 0.00 0.00 0.00 0.02 0.07 -0.03 29 1 -0.02 0.08 -0.17 0.00 0.01 -0.02 -0.34 0.18 0.40 30 6 0.03 0.05 -0.20 0.00 0.01 -0.02 -0.16 -0.01 0.08 31 1 -0.02 0.07 -0.21 0.00 0.01 -0.02 0.01 0.22 -0.15 32 8 -0.01 0.00 0.01 0.00 0.00 0.00 -0.02 0.09 -0.04 33 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.07 0.15 -0.06 34 8 -0.01 0.00 0.00 0.00 0.00 0.00 -0.05 0.06 -0.11 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.28 0.13 0.17 36 11 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.02 37 6 -0.17 0.06 0.00 -0.02 0.01 0.00 -0.03 0.05 -0.05 38 1 -0.37 0.14 0.01 -0.04 0.02 0.00 -0.03 0.06 -0.05 39 1 -0.37 0.13 0.03 -0.04 0.01 0.00 0.02 0.05 0.00 40 8 0.27 -0.14 0.08 0.03 -0.01 0.01 -0.20 -0.44 0.03 41 1 0.11 -0.13 0.00 0.01 -0.01 0.00 -0.06 -0.22 -0.07 42 1 0.01 0.02 0.01 0.00 -0.01 -0.05 -0.01 -0.01 0.01 43 6 -0.12 -0.01 0.19 -0.01 0.00 0.02 0.05 -0.01 0.00 44 1 -0.14 0.01 0.18 -0.02 0.00 0.02 0.07 -0.05 0.02 45 1 -0.15 -0.01 0.18 -0.02 0.00 0.02 0.09 -0.05 -0.05 46 6 0.00 0.01 -0.04 0.00 0.00 0.00 0.07 -0.03 0.01 47 1 -0.17 0.13 -0.27 -0.02 0.01 -0.03 0.05 -0.01 -0.02 48 1 0.18 -0.04 -0.08 0.02 0.00 -0.01 0.09 -0.04 -0.01 49 1 0.18 -0.03 -0.08 0.02 0.00 -0.01 0.10 -0.05 0.02 40 41 42 A A A Frequencies -- 534.4202 554.2607 618.9336 Red. masses -- 3.4354 2.3084 2.8382 Frc consts -- 0.5781 0.4178 0.6406 IR Inten -- 10.9009 0.4757 4.5808 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 -0.04 -0.02 0.00 0.16 0.03 -0.01 2 6 0.13 0.00 0.16 0.01 0.01 0.12 -0.07 0.00 -0.05 3 6 0.13 0.09 0.00 0.04 -0.02 -0.03 -0.11 -0.11 -0.03 4 1 0.02 0.05 -0.10 -0.05 -0.07 -0.26 -0.13 -0.14 -0.19 5 1 0.24 0.24 -0.06 0.03 0.27 0.00 -0.16 0.06 0.01 6 6 0.00 -0.01 -0.05 0.17 -0.04 0.00 0.00 -0.05 0.01 7 1 0.01 0.00 0.01 0.40 0.03 -0.03 0.45 0.07 -0.04 8 6 0.00 -0.10 0.03 0.01 -0.05 -0.01 -0.01 0.07 -0.03 9 1 -0.02 -0.34 0.07 0.05 -0.22 0.00 0.03 0.17 -0.06 10 1 -0.07 -0.12 -0.06 -0.01 0.05 -0.13 0.04 0.13 -0.03 11 1 -0.07 0.01 -0.10 0.01 -0.07 -0.06 0.05 -0.01 0.03 12 6 -0.02 0.03 0.01 -0.09 0.08 0.09 -0.02 0.02 0.04 13 1 -0.19 0.21 0.09 -0.16 0.17 0.12 0.10 -0.08 -0.02 14 1 -0.01 -0.04 -0.08 -0.09 0.05 0.05 -0.01 0.04 0.11 15 1 -0.07 -0.05 -0.14 -0.11 0.04 0.00 -0.01 0.05 0.12 16 6 -0.11 0.05 0.15 0.00 -0.04 -0.12 -0.07 0.03 0.06 17 6 -0.12 -0.08 0.05 0.05 0.00 0.03 -0.11 -0.10 0.09 18 1 -0.03 -0.08 -0.06 -0.02 0.04 0.29 -0.12 -0.06 0.25 19 1 -0.22 -0.22 0.05 0.04 0.26 -0.11 -0.17 0.04 -0.01 20 6 0.00 0.10 -0.01 0.01 -0.05 0.02 -0.01 0.09 0.00 21 1 0.02 0.31 -0.06 0.06 -0.22 0.08 0.03 0.19 -0.01 22 1 0.06 0.08 -0.10 0.00 0.08 0.11 0.05 0.14 -0.03 23 1 0.06 -0.06 -0.08 0.02 -0.04 0.08 0.05 -0.03 -0.02 24 6 0.02 -0.01 0.02 -0.10 0.04 -0.10 -0.02 0.00 -0.04 25 1 0.19 -0.11 0.13 -0.20 0.09 -0.17 0.11 -0.07 0.05 26 1 0.02 -0.01 -0.09 -0.11 0.05 -0.04 -0.01 -0.01 -0.11 27 1 0.02 0.00 -0.14 -0.09 0.04 -0.01 -0.03 0.01 -0.15 28 8 -0.01 -0.04 -0.22 -0.02 0.01 0.01 0.17 -0.04 -0.01 29 1 -0.01 0.00 0.01 0.00 0.00 0.01 -0.01 0.01 0.02 30 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 32 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.01 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 41 1 0.00 -0.01 0.00 0.01 0.01 0.00 0.01 0.04 -0.01 42 1 -0.01 -0.04 -0.22 0.02 0.19 -0.03 -0.27 0.36 -0.07 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 675.9484 684.1273 739.1867 Red. masses -- 10.6558 5.4660 1.1020 Frc consts -- 2.8686 1.5073 0.3548 IR Inten -- 14.1968 1.6941 1.7529 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.03 0.01 0.02 0.50 -0.10 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.03 -0.02 0.02 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.04 -0.03 0.02 0.00 0.00 0.00 4 1 0.00 0.00 0.01 -0.15 -0.07 -0.12 0.00 0.00 0.00 5 1 0.00 -0.02 0.00 0.01 0.18 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.03 -0.02 0.01 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.13 0.03 -0.01 0.00 0.00 0.00 8 6 0.00 0.02 -0.01 0.03 -0.13 0.08 0.00 0.00 0.00 9 1 0.00 0.00 -0.01 0.04 0.10 0.06 0.00 0.00 0.00 10 1 -0.01 0.02 -0.02 0.09 -0.17 0.19 0.00 0.00 0.00 11 1 0.00 0.02 -0.02 0.06 -0.16 0.21 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.03 -0.02 -0.04 0.00 0.00 0.00 13 1 0.00 -0.03 0.01 -0.07 0.10 0.00 0.00 0.00 0.00 14 1 0.00 0.01 -0.01 0.01 -0.01 -0.10 0.00 0.00 0.00 15 1 0.01 0.01 0.01 0.03 -0.07 -0.16 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.03 -0.03 -0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.04 -0.04 0.00 0.00 0.00 0.00 18 1 0.01 0.00 -0.01 -0.14 -0.02 0.16 0.00 0.00 0.00 19 1 0.00 -0.01 0.01 0.02 0.17 -0.07 0.00 0.00 0.00 20 6 0.00 0.01 0.00 0.03 -0.15 -0.03 0.00 0.00 0.00 21 1 0.00 -0.01 0.01 0.04 0.07 -0.09 0.00 0.00 0.00 22 1 -0.01 0.02 0.01 0.07 -0.23 -0.11 0.00 0.00 0.00 23 1 0.00 0.02 0.01 0.05 -0.23 -0.13 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.03 0.00 0.04 0.00 0.00 0.00 25 1 0.01 -0.01 0.00 -0.08 0.09 -0.03 0.00 0.00 0.00 26 1 0.00 0.00 -0.01 0.01 0.03 0.09 0.00 0.00 0.00 27 1 0.00 0.00 -0.01 0.04 -0.01 0.17 0.00 0.00 0.00 28 8 0.01 0.00 0.00 -0.09 -0.11 0.03 0.00 0.00 0.00 29 1 0.03 -0.01 -0.05 0.01 -0.01 -0.03 0.11 0.03 0.18 30 6 0.03 0.01 -0.02 0.01 0.00 -0.01 -0.01 -0.01 0.00 31 1 0.01 -0.02 0.01 0.01 -0.03 0.01 -0.05 0.17 -0.12 32 8 0.16 -0.22 0.39 0.02 0.00 0.01 0.02 0.02 0.00 33 6 0.14 0.17 -0.02 0.01 0.00 0.01 0.01 0.00 0.01 34 8 -0.40 -0.25 -0.19 -0.01 -0.01 0.00 0.00 -0.02 0.01 35 8 0.07 0.27 -0.19 -0.01 0.01 -0.02 -0.01 0.00 -0.02 36 11 0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.01 0.00 0.00 0.01 -0.01 0.01 -0.01 -0.05 -0.01 38 1 0.01 -0.02 0.02 0.01 -0.02 0.01 0.12 0.31 -0.31 39 1 -0.01 -0.01 -0.02 0.01 -0.01 0.00 0.03 0.13 0.43 40 8 0.00 0.06 -0.02 0.01 0.02 -0.01 0.00 0.00 0.00 41 1 0.30 -0.13 0.47 0.01 -0.01 0.01 -0.02 0.00 -0.01 42 1 0.00 0.00 0.00 -0.13 0.13 -0.02 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.05 -0.02 44 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.11 0.31 -0.31 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.12 0.43 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.01 0.03 0.06 0.02 48 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.16 0.01 0.14 49 1 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.10 0.16 -0.09 46 47 48 A A A Frequencies -- 749.6854 767.8376 788.8029 Red. masses -- 8.4823 2.6057 2.7140 Frc consts -- 2.8088 0.9051 0.9949 IR Inten -- 69.4199 1.6178 0.2301 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 -0.02 0.00 0.07 0.02 -0.01 -0.01 -0.01 -0.04 2 6 -0.01 0.00 0.00 -0.12 -0.02 -0.12 -0.07 0.01 -0.10 3 6 0.00 0.01 0.00 0.05 0.08 -0.01 0.07 0.12 -0.01 4 1 0.01 0.01 0.02 0.09 0.11 0.11 0.18 0.16 0.15 5 1 -0.01 -0.02 0.00 -0.07 -0.08 0.05 0.05 -0.13 -0.02 6 6 0.01 0.01 0.00 0.12 0.04 -0.02 -0.02 -0.01 -0.03 7 1 -0.03 -0.01 0.00 -0.26 -0.06 0.05 0.04 0.05 0.18 8 6 0.00 0.00 0.00 0.00 -0.13 0.03 0.01 -0.13 0.03 9 1 0.00 0.01 0.00 0.04 0.10 -0.01 0.02 0.02 0.01 10 1 0.00 0.00 0.00 0.06 -0.12 0.10 0.03 -0.18 0.11 11 1 0.00 -0.01 0.00 0.07 -0.25 0.16 0.03 -0.17 0.12 12 6 0.00 0.01 0.00 -0.09 0.06 0.06 -0.06 0.05 0.04 13 1 0.01 -0.01 -0.01 0.13 -0.07 -0.06 0.09 -0.05 -0.04 14 1 0.00 0.01 0.01 -0.10 0.18 0.24 -0.07 0.13 0.16 15 1 0.01 0.01 0.01 -0.02 0.13 0.16 -0.02 0.10 0.12 16 6 -0.01 0.00 0.00 -0.09 0.02 0.11 0.08 -0.05 -0.12 17 6 0.01 0.01 0.00 0.03 0.05 -0.01 -0.07 -0.13 0.04 18 1 0.01 0.00 -0.02 0.04 0.03 -0.10 -0.18 -0.10 0.26 19 1 0.00 -0.02 0.01 -0.09 -0.07 -0.02 -0.04 0.14 -0.06 20 6 0.00 0.00 0.00 0.00 -0.10 0.02 -0.01 0.17 -0.02 21 1 0.00 0.01 0.00 0.04 0.09 -0.03 -0.03 -0.04 0.03 22 1 0.00 0.00 0.00 0.05 -0.10 -0.04 -0.04 0.23 0.05 23 1 0.00 -0.01 0.00 0.05 -0.24 -0.05 -0.04 0.27 0.06 24 6 0.00 0.00 0.00 -0.08 0.03 -0.06 0.09 -0.04 0.06 25 1 0.01 0.00 0.01 0.11 -0.04 0.06 -0.13 0.04 -0.07 26 1 0.00 0.00 -0.01 -0.09 0.06 -0.22 0.10 -0.06 0.24 27 1 0.00 0.00 -0.01 -0.04 0.05 -0.18 0.05 -0.06 0.21 28 8 0.01 0.02 -0.01 0.06 -0.02 0.00 -0.01 0.01 0.03 29 1 -0.13 0.03 0.15 0.00 0.00 0.00 0.00 0.00 0.00 30 6 -0.09 -0.03 0.06 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.01 0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 32 8 0.24 0.36 -0.08 0.00 -0.01 0.00 0.00 0.00 0.00 33 6 0.11 -0.02 0.17 0.00 0.00 0.00 0.00 0.00 0.00 34 8 -0.03 -0.25 0.20 0.00 0.00 0.00 0.00 0.00 0.00 35 8 -0.20 0.06 -0.29 0.00 0.00 0.00 0.00 0.00 0.00 36 11 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 37 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.10 -0.09 0.11 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.07 -0.06 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 40 8 -0.02 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 -0.24 -0.10 -0.24 0.01 0.01 0.00 0.00 0.00 0.00 42 1 0.03 -0.03 0.00 0.34 -0.30 0.00 -0.06 -0.03 -0.32 43 6 0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 -0.03 -0.22 0.20 0.00 0.00 0.00 0.00 0.00 0.00 45 1 -0.03 -0.07 -0.31 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 -0.07 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 48 1 -0.12 -0.01 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.10 -0.14 0.08 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 805.8194 844.9172 869.6218 Red. masses -- 1.1649 12.6094 1.7619 Frc consts -- 0.4457 5.3036 0.7850 IR Inten -- 6.6247 43.6772 12.4866 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 0.14 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.05 -0.05 4 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.12 0.15 0.33 5 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.42 -0.12 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.06 0.29 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.02 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.09 0.04 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.03 -0.02 11 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.07 -0.06 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.03 -0.04 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 0.00 14 1 0.00 0.00 0.00 0.01 -0.01 -0.01 0.05 -0.07 -0.12 15 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 -0.06 -0.09 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.08 -0.08 -0.06 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 -0.01 0.38 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.35 -0.30 20 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.12 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.04 -0.04 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.09 -0.03 24 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.01 -0.04 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.01 0.01 26 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.02 -0.14 27 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 -0.11 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.04 29 1 -0.22 -0.02 -0.31 -0.01 0.00 0.00 0.00 0.00 0.00 30 6 0.02 0.05 0.02 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.11 -0.28 0.23 0.00 0.00 0.00 0.00 0.00 0.00 32 8 0.01 0.01 0.00 -0.12 0.12 0.11 0.00 0.00 0.00 33 6 0.00 0.00 0.01 0.57 -0.51 -0.51 0.00 0.00 0.00 34 8 0.00 -0.01 0.01 -0.15 0.13 0.14 0.00 0.00 0.00 35 8 0.00 0.00 -0.01 -0.15 0.14 0.13 0.00 0.00 0.00 36 11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.01 0.06 0.01 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.14 -0.25 0.20 0.00 -0.01 0.01 0.00 0.00 0.00 39 1 -0.23 0.00 -0.28 0.00 0.00 -0.01 0.00 0.00 0.00 40 8 -0.01 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.01 -0.02 -0.03 -0.04 0.01 -0.02 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.09 43 6 -0.02 -0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 44 1 -0.09 0.23 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.18 0.01 0.27 0.01 0.00 0.00 0.00 0.00 0.00 46 6 -0.01 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.04 0.14 0.04 0.00 0.01 0.00 0.00 0.00 0.00 48 1 0.27 -0.01 0.19 0.01 0.00 0.01 0.00 0.00 0.00 49 1 -0.19 0.23 -0.13 0.00 0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 883.2604 904.1815 905.8493 Red. masses -- 2.4536 1.8193 2.9508 Frc consts -- 1.1278 0.8763 1.4266 IR Inten -- 3.4200 6.5595 1.4379 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.01 -0.02 0.00 0.00 0.00 0.01 0.05 0.25 2 6 -0.05 -0.06 0.06 0.00 0.00 0.00 -0.13 -0.02 0.01 3 6 0.01 0.04 0.19 0.00 0.00 0.00 0.09 0.04 0.04 4 1 -0.21 -0.03 -0.02 0.00 0.00 0.00 -0.02 0.00 -0.12 5 1 -0.08 0.35 0.28 0.00 0.00 0.00 0.04 0.23 0.09 6 6 0.12 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 -0.04 7 1 0.02 -0.06 -0.01 0.00 0.00 0.00 0.01 -0.02 -0.11 8 6 -0.04 0.08 -0.02 0.00 0.00 0.00 -0.07 0.03 -0.01 9 1 0.04 0.11 -0.06 0.00 0.00 0.00 0.08 0.16 -0.08 10 1 0.04 0.20 -0.07 0.00 0.00 0.00 0.07 0.27 -0.10 11 1 0.05 -0.07 0.04 0.00 0.00 0.00 0.09 -0.26 0.10 12 6 0.02 -0.06 -0.03 0.00 0.00 0.00 0.04 -0.09 -0.08 13 1 0.12 -0.03 -0.10 0.00 0.00 0.00 0.15 -0.10 -0.16 14 1 -0.04 0.12 0.10 0.00 0.00 0.00 0.00 0.04 0.02 15 1 0.16 -0.06 -0.10 0.00 0.00 0.00 0.13 -0.08 -0.11 16 6 -0.06 -0.07 -0.02 0.00 0.00 0.00 0.12 0.02 -0.01 17 6 -0.01 -0.02 -0.19 0.00 0.00 0.00 -0.09 -0.02 0.05 18 1 -0.20 -0.01 0.01 0.00 0.00 0.00 0.01 -0.04 -0.11 19 1 -0.12 0.18 -0.35 0.00 0.01 -0.01 -0.03 -0.15 0.15 20 6 -0.04 0.08 0.00 0.00 0.00 0.00 0.07 -0.03 -0.01 21 1 0.03 0.13 0.00 0.00 0.00 0.00 -0.07 -0.19 0.00 22 1 0.03 0.20 -0.02 0.00 0.01 0.00 -0.07 -0.27 0.03 23 1 0.04 -0.07 -0.01 0.00 -0.01 0.00 -0.09 0.27 0.01 24 6 0.02 -0.05 0.06 0.00 0.00 0.00 -0.04 0.05 -0.10 25 1 0.13 0.03 0.10 0.00 0.00 0.00 -0.16 0.02 -0.17 26 1 -0.05 0.08 -0.14 0.00 0.00 0.00 0.01 -0.03 0.05 27 1 0.18 -0.01 0.13 0.00 0.00 0.00 -0.14 0.02 -0.13 28 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.06 29 1 0.00 0.00 0.00 0.00 -0.01 0.04 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.03 -0.02 0.03 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 32 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.10 0.00 -0.14 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.19 -0.03 -0.14 0.01 0.00 0.00 39 1 0.00 0.00 0.00 0.20 -0.02 -0.12 0.01 0.00 0.00 40 8 0.00 0.00 0.00 -0.03 0.01 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 42 1 0.19 -0.14 0.02 0.00 0.00 0.01 -0.02 -0.05 -0.29 43 6 0.00 0.00 0.00 0.00 -0.03 0.13 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.19 -0.09 0.10 0.01 0.00 0.00 45 1 0.00 0.00 0.00 0.19 -0.09 0.10 0.01 0.00 0.00 46 6 0.00 0.00 0.00 -0.14 0.04 0.03 0.00 0.00 0.00 47 1 0.00 0.00 0.00 -0.52 0.30 -0.46 -0.02 0.01 -0.01 48 1 0.00 0.00 0.00 0.22 -0.09 -0.10 0.01 0.00 0.00 49 1 0.00 0.00 0.00 0.25 -0.01 -0.08 0.01 0.00 0.00 55 56 57 A A A Frequencies -- 945.8182 948.3856 949.2951 Red. masses -- 1.8705 1.8828 1.1928 Frc consts -- 0.9859 0.9978 0.6333 IR Inten -- 4.0977 3.3027 4.2004 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.03 -0.09 0.00 0.00 0.09 0.00 0.00 0.01 2 6 -0.04 0.00 0.05 -0.01 0.13 -0.07 -0.01 0.02 -0.01 3 6 0.00 0.08 0.04 0.03 -0.01 0.03 0.01 0.01 0.01 4 1 0.06 0.10 0.10 0.14 -0.03 -0.22 0.03 0.01 -0.03 5 1 0.12 -0.03 -0.05 -0.09 0.15 0.12 0.00 0.02 0.01 6 6 -0.04 -0.06 -0.04 -0.04 -0.05 0.07 -0.01 -0.01 0.01 7 1 0.19 0.03 0.08 0.21 0.00 -0.10 0.06 0.00 -0.01 8 6 -0.02 0.02 0.05 0.01 -0.10 0.06 0.00 -0.02 0.01 9 1 0.07 -0.23 0.04 0.05 -0.18 0.05 0.02 -0.05 0.01 10 1 -0.03 0.20 -0.17 -0.01 -0.03 -0.04 0.00 0.02 -0.02 11 1 0.03 -0.08 -0.06 0.02 -0.12 0.00 0.01 -0.04 0.00 12 6 -0.01 -0.04 -0.05 0.02 0.04 -0.06 0.00 0.00 -0.02 13 1 0.20 -0.15 -0.16 0.07 -0.20 -0.06 0.03 -0.05 -0.03 14 1 -0.01 0.08 0.16 0.16 -0.25 -0.09 0.03 -0.04 0.00 15 1 0.10 0.03 0.05 -0.19 0.12 0.24 -0.02 0.02 0.05 16 6 -0.01 0.14 0.02 -0.04 -0.02 -0.04 -0.01 0.01 -0.01 17 6 0.03 -0.02 -0.03 0.00 0.06 -0.07 0.00 0.01 -0.01 18 1 0.16 0.05 0.21 0.07 0.06 -0.12 0.03 0.02 0.00 19 1 -0.10 0.09 -0.16 0.12 0.00 0.03 0.01 0.01 -0.01 20 6 0.00 -0.11 -0.02 -0.02 0.01 -0.04 0.00 -0.01 -0.01 21 1 0.06 -0.18 0.02 0.06 -0.19 0.04 0.02 -0.05 0.01 22 1 0.00 0.01 0.05 -0.02 0.21 0.07 0.00 0.05 0.02 23 1 0.03 -0.14 0.05 0.03 -0.02 0.07 0.01 -0.03 0.02 24 6 0.03 0.06 0.05 -0.01 -0.02 0.06 0.00 0.00 0.02 25 1 0.07 -0.17 0.11 0.22 -0.05 0.19 0.05 -0.03 0.05 26 1 0.21 -0.21 0.19 -0.05 0.04 -0.21 0.02 -0.02 -0.01 27 1 -0.24 0.01 -0.27 0.12 0.02 -0.04 0.00 0.00 -0.04 28 8 0.00 0.01 0.03 -0.01 0.00 -0.03 0.00 0.00 0.00 29 1 -0.02 0.00 -0.04 -0.03 0.00 -0.07 0.13 0.01 0.26 30 6 0.01 0.01 0.00 0.01 0.02 0.01 -0.03 -0.07 -0.03 31 1 0.01 -0.03 0.03 0.02 -0.06 0.06 -0.06 0.20 -0.20 32 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 -0.01 0.00 -0.01 -0.01 -0.01 0.02 0.04 0.02 38 1 0.06 0.00 -0.03 0.09 0.00 -0.04 -0.33 0.01 0.14 39 1 -0.05 0.02 0.03 -0.09 0.03 0.04 0.31 -0.11 -0.16 40 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.02 0.00 41 1 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.02 0.02 0.03 42 1 -0.16 0.12 -0.15 -0.17 0.19 0.12 -0.05 0.05 0.01 43 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.02 0.01 44 1 0.06 -0.01 -0.02 0.09 -0.01 -0.03 -0.33 0.05 0.09 45 1 -0.06 0.02 0.02 -0.09 0.03 0.03 0.31 -0.10 -0.11 46 6 0.00 0.01 0.00 0.01 0.02 0.01 -0.02 -0.06 -0.02 47 1 -0.01 -0.03 -0.01 -0.01 -0.05 -0.01 0.06 0.16 0.05 48 1 -0.05 0.01 -0.03 -0.08 0.01 -0.06 0.28 -0.03 0.20 49 1 0.04 -0.04 0.03 0.06 -0.07 0.04 -0.22 0.23 -0.14 58 59 60 A A A Frequencies -- 956.6828 972.2863 983.0512 Red. masses -- 1.4577 1.6688 1.7207 Frc consts -- 0.7860 0.9295 0.9797 IR Inten -- 4.2260 10.7583 22.3381 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.01 -0.08 0.01 0.04 0.00 0.00 0.01 0.00 2 6 -0.02 0.05 0.03 -0.03 -0.01 0.06 0.03 0.05 -0.01 3 6 -0.01 0.00 -0.01 0.01 -0.04 -0.09 -0.12 -0.01 0.04 4 1 0.03 0.01 -0.01 -0.06 -0.04 0.04 -0.08 0.01 0.15 5 1 0.04 -0.01 -0.04 0.09 -0.09 -0.15 -0.37 -0.11 0.20 6 6 0.00 0.01 -0.01 0.03 0.09 -0.01 0.13 0.00 -0.01 7 1 -0.02 0.00 -0.03 -0.27 0.00 0.02 -0.08 -0.06 0.01 8 6 -0.02 -0.01 0.08 -0.06 0.03 0.04 0.03 -0.02 0.04 9 1 0.12 -0.36 0.07 0.13 -0.11 -0.02 0.00 -0.24 0.08 10 1 -0.03 0.28 -0.25 0.03 0.36 -0.21 -0.06 -0.03 -0.06 11 1 0.06 -0.17 -0.08 0.10 -0.26 0.01 -0.04 0.09 -0.12 12 6 0.01 0.00 -0.06 0.03 -0.02 -0.03 0.04 0.04 -0.01 13 1 0.14 -0.22 -0.11 0.00 -0.05 -0.01 -0.09 -0.02 0.08 14 1 0.10 -0.13 0.03 0.06 -0.10 -0.06 0.12 -0.20 -0.16 15 1 -0.07 0.09 0.18 -0.03 -0.01 0.01 -0.15 0.04 0.08 16 6 0.02 -0.04 0.04 -0.04 -0.04 -0.06 0.03 0.04 -0.01 17 6 0.02 0.00 0.01 0.01 0.00 0.09 -0.12 -0.02 -0.02 18 1 -0.03 -0.01 -0.01 -0.08 -0.05 -0.03 -0.11 -0.05 -0.15 19 1 0.00 -0.01 0.01 0.12 -0.03 0.17 -0.37 -0.17 -0.10 20 6 0.02 0.04 0.07 -0.07 0.02 -0.05 0.03 -0.02 -0.03 21 1 -0.11 0.37 -0.06 0.15 -0.16 0.06 -0.01 -0.21 0.02 22 1 0.03 -0.32 -0.13 0.03 0.46 0.07 -0.05 -0.02 0.06 23 1 -0.06 0.09 -0.14 0.11 -0.24 0.10 -0.03 0.14 0.06 24 6 -0.02 -0.03 -0.06 0.03 -0.01 0.04 0.04 0.03 -0.01 25 1 -0.15 0.15 -0.16 0.04 -0.06 0.06 -0.12 -0.03 -0.09 26 1 -0.13 0.14 -0.03 0.07 -0.07 0.06 0.13 -0.10 0.21 27 1 0.11 -0.02 0.22 -0.02 -0.02 -0.01 -0.14 -0.01 -0.05 28 8 0.00 0.00 0.03 0.02 -0.01 0.00 0.01 0.00 0.00 29 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 -0.01 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 0.01 0.00 0.00 -0.01 0.00 42 1 0.01 0.00 0.04 0.22 -0.20 0.04 0.22 -0.15 0.02 43 6 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 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 996.8539 1024.7962 1029.8323 Red. masses -- 3.9100 1.4191 1.3249 Frc consts -- 2.2892 0.8781 0.8279 IR Inten -- 5.8542 0.3015 0.0827 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.01 0.05 -0.02 0.00 0.02 0.06 2 6 0.00 0.00 0.00 -0.02 -0.02 0.04 -0.02 0.00 -0.01 3 6 0.00 0.00 0.00 -0.03 0.03 -0.05 0.00 -0.01 0.00 4 1 -0.01 -0.01 -0.01 0.12 0.08 0.09 0.10 -0.01 -0.10 5 1 0.02 0.01 -0.01 -0.04 -0.19 -0.06 -0.08 0.02 0.06 6 6 0.00 0.01 0.00 0.05 -0.02 0.00 0.01 0.00 -0.01 7 1 -0.01 0.00 0.00 0.07 -0.01 0.05 -0.01 -0.04 -0.18 8 6 0.00 0.00 0.00 0.03 0.03 0.03 0.09 0.02 0.02 9 1 0.01 0.00 0.00 -0.03 -0.21 0.08 -0.11 -0.25 0.12 10 1 0.00 0.02 -0.01 -0.08 -0.01 -0.07 -0.13 -0.19 -0.01 11 1 0.01 -0.02 0.00 -0.06 0.18 -0.13 -0.12 0.37 -0.22 12 6 0.00 0.00 0.00 -0.03 -0.06 -0.01 -0.06 -0.03 -0.03 13 1 0.00 0.01 0.00 0.11 0.02 -0.10 0.22 -0.11 -0.19 14 1 0.00 0.00 0.00 -0.12 0.21 0.16 -0.11 0.21 0.24 15 1 0.00 0.00 0.00 0.19 -0.06 -0.12 0.16 0.03 0.01 16 6 0.00 0.00 0.00 -0.03 -0.01 -0.02 0.01 -0.02 -0.02 17 6 0.01 0.00 0.00 -0.02 0.04 0.04 -0.01 0.02 0.02 18 1 -0.01 0.00 0.01 0.18 0.05 -0.05 -0.08 -0.02 -0.11 19 1 0.02 0.01 0.00 -0.07 -0.13 0.09 0.09 -0.03 0.09 20 6 0.00 0.00 0.00 0.06 0.01 -0.05 -0.07 0.00 0.02 21 1 0.01 0.01 0.00 -0.07 -0.31 0.01 0.10 0.17 0.01 22 1 0.00 0.02 0.00 -0.11 -0.05 0.10 0.09 0.18 -0.06 23 1 0.01 -0.02 0.00 -0.08 0.34 0.08 0.09 -0.32 -0.03 24 6 0.00 0.00 0.00 -0.05 -0.06 0.04 0.04 0.00 -0.03 25 1 -0.01 0.00 -0.01 0.20 0.05 0.16 -0.17 0.03 -0.15 26 1 0.00 0.00 0.01 -0.17 0.15 -0.31 0.07 -0.04 0.19 27 1 -0.01 0.00 0.00 0.25 0.02 0.09 -0.07 -0.03 0.07 28 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.02 29 1 0.23 -0.14 0.23 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.11 -0.11 0.24 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.22 -0.10 0.19 0.00 0.00 0.00 0.00 0.00 0.00 32 8 0.01 0.00 0.02 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 8 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 35 8 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 36 11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 -0.22 0.11 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.15 0.10 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 39 1 -0.10 0.08 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.05 0.01 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.05 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 -0.01 0.00 0.02 0.01 -0.03 0.01 0.01 0.04 43 6 -0.15 0.09 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.01 0.04 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.03 0.03 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.11 -0.08 0.14 0.00 0.00 0.00 0.00 0.00 0.00 47 1 -0.07 0.07 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.38 -0.17 0.06 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.38 -0.12 0.06 0.00 0.00 0.00 0.00 0.00 0.00 64 65 66 A A A Frequencies -- 1046.7410 1050.5431 1071.2465 Red. masses -- 6.9279 2.7633 1.6218 Frc consts -- 4.4723 1.7968 1.0965 IR Inten -- 70.4549 2.9402 16.7513 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.03 0.03 0.01 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.06 0.09 0.02 4 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.11 0.14 0.14 5 1 0.02 0.01 -0.01 0.00 0.00 0.00 -0.25 -0.14 0.13 6 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.09 -0.07 7 1 -0.02 0.00 0.01 0.00 0.00 0.00 0.19 -0.05 -0.17 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 0.00 9 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.02 0.08 -0.03 10 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.04 0.05 0.01 11 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.03 -0.13 0.08 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.07 -0.02 0.03 13 1 0.00 -0.01 0.01 0.00 0.00 0.00 -0.17 0.18 0.14 14 1 0.01 -0.02 0.00 0.00 0.00 0.00 0.01 -0.04 -0.18 15 1 -0.02 0.00 0.01 0.00 0.00 0.00 0.01 -0.12 -0.18 16 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 0.02 -0.03 17 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.02 0.08 0.05 18 1 -0.01 -0.01 0.02 0.00 0.00 0.00 0.32 0.11 -0.05 19 1 0.02 0.02 0.00 0.00 0.00 0.00 0.03 -0.11 0.14 20 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.02 0.02 21 1 0.00 -0.03 0.00 0.00 0.00 0.00 0.06 0.15 0.00 22 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.07 0.11 -0.06 23 1 0.00 0.03 0.01 0.00 0.00 0.00 0.06 -0.27 -0.04 24 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.04 -0.05 -0.01 25 1 0.02 -0.01 0.02 0.00 0.00 0.00 -0.11 0.12 -0.12 26 1 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.05 0.08 0.06 27 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.13 -0.05 0.24 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 29 1 -0.28 0.08 0.01 0.07 -0.04 0.09 -0.01 0.00 0.00 30 6 -0.25 0.06 0.04 0.04 -0.04 0.08 0.02 0.00 -0.01 31 1 -0.21 0.07 0.00 0.10 -0.05 0.07 0.01 0.00 -0.01 32 8 0.26 0.12 0.17 0.07 0.04 0.05 0.01 0.00 0.01 33 6 -0.08 -0.03 -0.06 -0.02 -0.01 -0.02 0.00 0.00 0.00 34 8 -0.05 0.18 -0.23 -0.01 0.05 -0.06 0.00 0.01 -0.01 35 8 -0.14 -0.25 0.09 -0.04 -0.07 0.02 -0.01 -0.01 0.00 36 11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.14 -0.04 0.02 -0.16 0.04 0.05 0.00 0.00 0.00 38 1 0.39 -0.14 0.02 -0.35 0.08 0.07 0.00 0.00 0.00 39 1 0.28 -0.10 -0.01 -0.35 0.10 0.08 -0.02 0.00 -0.01 40 8 0.11 -0.04 -0.10 0.01 -0.01 -0.01 -0.01 0.00 0.01 41 1 0.23 0.06 0.09 0.04 0.01 0.03 -0.01 0.02 0.00 42 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.11 0.05 -0.32 43 6 -0.11 0.02 0.01 0.23 -0.08 -0.01 0.00 0.00 0.00 44 1 -0.15 0.05 0.01 0.44 -0.13 -0.03 -0.01 0.00 0.00 45 1 -0.21 0.07 0.05 0.44 -0.14 -0.03 -0.02 0.01 0.01 46 6 0.04 -0.02 0.05 -0.11 0.07 -0.10 0.00 0.00 0.00 47 1 0.00 -0.01 -0.01 -0.09 0.05 -0.06 0.00 0.00 0.00 48 1 0.08 -0.04 0.02 -0.18 0.08 -0.10 0.00 0.00 0.00 49 1 0.12 -0.06 0.06 -0.18 0.10 -0.10 0.01 0.00 0.00 67 68 69 A A A Frequencies -- 1072.8629 1086.4886 1117.1528 Red. masses -- 1.6831 5.2267 1.4848 Frc consts -- 1.1414 3.6352 1.0918 IR Inten -- 7.4795 132.7688 29.8547 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 0.01 0.04 2 6 -0.01 0.00 0.02 0.01 0.00 0.01 0.05 -0.01 0.05 3 6 0.05 0.01 -0.09 0.00 -0.01 0.00 -0.03 -0.01 0.03 4 1 0.25 0.05 -0.06 -0.03 -0.02 -0.02 -0.25 -0.03 0.14 5 1 0.16 -0.13 -0.18 0.00 0.03 0.01 0.20 0.03 -0.12 6 6 0.02 -0.02 0.14 0.00 0.01 0.00 0.00 0.00 -0.05 7 1 0.15 0.05 0.31 -0.04 0.00 -0.01 -0.02 0.02 0.10 8 6 -0.04 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.06 9 1 0.03 0.11 -0.05 -0.01 0.00 0.00 -0.04 0.20 -0.06 10 1 0.05 0.08 0.00 0.00 -0.03 0.01 0.06 -0.12 0.14 11 1 0.04 -0.14 0.09 -0.01 0.04 -0.01 -0.01 0.03 0.10 12 6 0.00 -0.04 0.01 -0.01 0.00 -0.01 -0.04 0.05 -0.06 13 1 0.00 0.07 -0.01 0.03 -0.04 -0.03 0.17 -0.28 -0.14 14 1 -0.06 0.09 0.02 0.01 -0.01 0.03 0.10 -0.12 0.12 15 1 0.09 -0.07 -0.11 -0.01 0.03 0.05 -0.09 0.19 0.27 16 6 -0.03 0.03 -0.01 0.01 -0.01 -0.01 -0.04 0.04 0.05 17 6 -0.09 0.05 -0.08 0.00 -0.02 0.00 0.04 0.01 0.02 18 1 0.01 0.05 -0.17 -0.07 -0.03 0.01 0.25 0.07 0.13 19 1 -0.34 -0.13 -0.14 0.01 0.02 -0.01 -0.19 -0.04 -0.09 20 6 -0.01 -0.02 0.00 0.01 0.00 0.01 0.00 -0.01 -0.05 21 1 0.01 0.02 0.00 -0.02 0.01 0.00 0.03 -0.21 0.02 22 1 0.01 0.01 -0.01 0.00 -0.04 0.00 -0.05 0.14 0.08 23 1 0.01 -0.07 -0.01 -0.01 0.04 -0.01 0.02 0.01 0.10 24 6 0.06 -0.02 -0.02 -0.01 0.02 0.01 0.03 -0.06 -0.04 25 1 -0.18 0.08 -0.17 0.04 -0.03 0.04 -0.17 0.17 -0.19 26 1 0.04 0.01 0.19 0.02 -0.03 -0.02 -0.10 0.13 0.07 27 1 0.01 -0.05 0.18 -0.03 0.02 -0.09 0.12 -0.06 0.29 28 8 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 29 1 -0.01 0.00 0.00 0.15 -0.02 -0.05 0.00 0.00 0.00 30 6 0.01 0.00 -0.01 0.34 -0.08 -0.16 0.00 0.00 0.00 31 1 0.01 0.00 0.00 0.31 -0.05 -0.13 0.00 0.00 0.00 32 8 0.01 0.00 0.00 0.13 0.08 0.06 0.00 0.00 0.00 33 6 0.00 0.00 0.00 -0.03 -0.01 -0.02 0.00 0.00 0.00 34 8 0.00 0.00 0.00 -0.02 0.06 -0.08 0.00 0.00 0.00 35 8 0.00 0.00 0.00 -0.06 -0.09 0.02 0.00 0.00 0.00 36 11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.03 0.02 -0.12 0.00 0.00 -0.01 38 1 0.00 0.00 0.00 -0.18 0.11 -0.13 0.00 0.00 -0.01 39 1 -0.01 0.00 0.00 -0.17 0.08 -0.13 0.00 0.00 0.00 40 8 -0.01 0.00 0.01 -0.25 -0.01 0.19 0.00 0.00 0.00 41 1 0.00 0.01 0.00 -0.21 -0.05 0.02 0.00 0.00 0.00 42 1 -0.04 0.17 0.46 0.02 -0.02 0.02 0.01 -0.01 0.00 43 6 0.00 0.00 0.00 -0.07 0.00 0.07 0.00 0.00 0.01 44 1 0.00 0.00 0.00 -0.29 0.08 0.09 -0.01 0.00 0.01 45 1 -0.01 0.00 0.00 -0.29 0.06 0.08 -0.01 0.00 0.00 46 6 0.00 0.00 0.00 0.06 -0.01 -0.03 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.21 -0.12 0.18 0.01 -0.01 0.01 48 1 0.00 0.00 0.00 -0.12 0.06 0.06 -0.01 0.00 0.00 49 1 0.00 0.00 0.00 -0.15 0.01 0.03 -0.01 0.00 0.00 70 71 72 A A A Frequencies -- 1125.1984 1135.0688 1165.0639 Red. masses -- 2.5373 1.9854 1.9500 Frc consts -- 1.8927 1.5071 1.5595 IR Inten -- 76.1362 15.4263 85.4950 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 0.00 0.00 0.00 -0.01 -0.07 0.03 0.00 -0.01 2 6 -0.01 -0.01 -0.02 -0.01 0.14 0.08 -0.03 -0.02 -0.12 3 6 0.01 0.00 0.00 -0.06 0.04 0.03 0.05 -0.01 0.03 4 1 0.00 0.00 -0.01 0.26 0.08 -0.08 -0.02 -0.05 -0.12 5 1 -0.01 0.01 0.01 0.04 0.00 -0.05 -0.02 0.13 0.09 6 6 -0.01 0.00 0.00 0.00 -0.02 -0.06 -0.07 0.03 -0.01 7 1 0.00 0.00 0.01 0.00 -0.09 -0.45 -0.05 0.03 -0.03 8 6 0.00 0.01 0.01 -0.02 -0.06 -0.04 0.01 0.02 0.07 9 1 0.01 -0.04 0.01 -0.02 0.20 -0.06 0.05 -0.25 0.07 10 1 -0.01 0.03 -0.03 0.09 -0.12 0.16 -0.09 0.12 -0.17 11 1 0.00 -0.01 -0.03 0.01 -0.09 0.18 0.00 0.00 -0.17 12 6 0.01 0.00 0.01 0.02 -0.07 -0.02 0.03 -0.02 0.07 13 1 -0.03 0.04 0.03 0.08 0.04 -0.08 -0.15 0.22 0.14 14 1 -0.01 0.01 -0.02 -0.04 0.09 0.04 -0.08 0.09 -0.11 15 1 0.00 -0.02 -0.03 0.17 -0.07 -0.11 0.00 -0.12 -0.16 16 6 0.00 0.01 0.01 0.02 -0.10 0.11 -0.02 0.02 0.14 17 6 0.00 0.00 0.00 0.06 0.00 0.04 0.06 -0.03 -0.02 18 1 0.01 0.00 0.01 -0.25 -0.09 -0.08 -0.02 -0.01 0.13 19 1 0.01 0.01 0.00 -0.05 -0.05 0.00 -0.05 0.06 -0.13 20 6 0.00 0.00 0.00 0.01 0.05 -0.05 0.00 0.00 -0.08 21 1 0.01 -0.02 0.00 0.01 -0.17 0.02 0.05 -0.28 0.02 22 1 0.00 0.02 0.01 -0.07 0.16 0.10 -0.09 0.20 0.14 23 1 0.00 -0.01 0.01 0.01 0.13 0.12 0.02 0.08 0.17 24 6 0.00 -0.01 -0.01 -0.02 0.05 -0.04 0.02 -0.04 -0.06 25 1 -0.01 0.01 -0.02 -0.07 -0.07 -0.05 -0.17 0.14 -0.19 26 1 -0.01 0.01 0.01 0.04 -0.05 0.06 -0.08 0.11 0.08 27 1 0.01 -0.01 0.03 -0.16 0.01 -0.11 0.02 -0.05 0.19 28 8 -0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 29 1 -0.07 -0.02 0.13 -0.01 0.00 0.01 0.13 -0.05 -0.21 30 6 -0.03 -0.03 0.16 0.00 0.00 0.01 0.03 0.06 0.00 31 1 -0.10 0.01 0.14 -0.01 0.00 0.01 -0.07 -0.07 0.12 32 8 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.04 0.04 -0.19 0.00 0.00 -0.01 -0.02 -0.05 0.00 38 1 -0.09 0.06 -0.16 0.00 0.00 0.00 -0.06 0.08 -0.09 39 1 -0.07 0.08 -0.14 0.00 0.00 -0.01 0.10 -0.03 0.13 40 8 0.05 0.02 -0.07 0.00 0.00 0.00 -0.02 -0.02 0.01 41 1 0.05 0.02 0.02 0.01 0.00 0.00 0.02 -0.08 -0.05 42 1 -0.01 0.00 -0.02 0.01 0.09 0.40 -0.05 0.01 0.03 43 6 -0.01 -0.05 0.19 0.00 0.00 0.01 0.01 0.04 0.00 44 1 -0.22 0.03 0.20 -0.01 0.00 0.01 -0.04 -0.04 0.08 45 1 -0.22 0.00 0.19 -0.01 0.00 0.01 0.04 -0.01 -0.12 46 6 0.04 0.02 -0.13 0.00 0.00 0.00 -0.01 -0.03 0.00 47 1 0.34 -0.19 0.29 0.01 -0.01 0.01 0.00 0.06 0.00 48 1 -0.35 0.18 0.05 -0.01 0.01 0.00 0.09 -0.02 0.06 49 1 -0.40 0.06 0.02 -0.01 0.00 0.00 -0.04 0.06 -0.05 73 74 75 A A A Frequencies -- 1174.0290 1223.8112 1235.5837 Red. masses -- 1.7249 3.1150 1.9997 Frc consts -- 1.4008 2.7488 1.7987 IR Inten -- 8.9912 4.1887 4.7877 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 -0.01 -0.06 0.00 0.00 -0.01 -0.04 2 6 0.01 0.00 0.05 -0.09 0.23 0.05 -0.16 -0.03 0.02 3 6 -0.02 0.01 -0.01 0.00 -0.11 0.02 0.02 0.02 0.04 4 1 0.01 0.03 0.06 0.13 -0.13 -0.26 -0.01 0.00 -0.03 5 1 0.02 -0.06 -0.04 -0.02 0.20 0.06 0.39 0.08 -0.21 6 6 0.03 -0.02 0.00 0.00 0.14 -0.03 0.00 -0.01 -0.01 7 1 0.03 -0.01 0.01 -0.32 0.05 0.01 0.02 0.01 0.05 8 6 -0.01 -0.01 -0.03 0.03 -0.07 -0.01 0.06 0.01 -0.01 9 1 -0.02 0.10 -0.03 -0.07 0.06 0.01 -0.13 -0.04 0.06 10 1 0.04 -0.04 0.07 0.02 -0.18 0.11 -0.08 -0.18 0.02 11 1 0.00 -0.01 0.07 -0.02 0.03 0.08 -0.05 0.19 -0.06 12 6 -0.01 0.01 -0.03 0.03 -0.09 0.00 0.07 0.03 -0.01 13 1 0.06 -0.09 -0.05 0.06 0.13 -0.06 -0.10 -0.03 0.10 14 1 0.03 -0.04 0.04 -0.07 0.10 -0.06 0.11 -0.17 -0.19 15 1 0.00 0.05 0.07 0.19 -0.14 -0.20 -0.15 -0.02 -0.01 16 6 0.01 -0.01 -0.05 -0.07 0.19 -0.11 0.19 0.02 0.01 17 6 -0.03 0.02 0.01 0.00 -0.11 0.03 -0.02 0.01 0.04 18 1 0.01 0.01 -0.06 0.14 -0.02 0.28 -0.03 -0.02 -0.07 19 1 0.03 -0.03 0.06 -0.09 0.12 -0.14 -0.41 -0.16 -0.12 20 6 0.00 0.00 0.03 0.02 -0.06 0.04 -0.07 -0.01 0.00 21 1 -0.02 0.12 -0.01 -0.05 0.07 -0.02 0.15 0.06 0.03 22 1 0.04 -0.07 -0.06 0.03 -0.18 -0.05 0.08 0.20 -0.06 23 1 -0.01 -0.04 -0.07 -0.03 -0.04 -0.09 0.05 -0.21 0.03 24 6 -0.01 0.02 0.02 0.02 -0.07 0.03 -0.07 -0.02 0.00 25 1 0.06 -0.05 0.07 0.08 0.12 0.04 0.10 0.07 0.08 26 1 0.04 -0.05 -0.03 -0.07 0.08 -0.01 -0.12 0.06 -0.24 27 1 -0.01 0.02 -0.08 0.22 -0.03 0.18 0.14 0.04 -0.07 28 8 0.00 0.00 0.00 0.03 0.01 0.00 0.00 0.00 0.02 29 1 0.16 -0.08 -0.38 -0.03 0.01 0.00 0.00 0.00 0.00 30 6 0.04 0.13 0.04 0.00 0.00 0.00 0.00 0.00 0.00 31 1 -0.24 -0.14 0.32 -0.01 -0.01 0.02 -0.01 0.00 0.00 32 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 -0.04 -0.11 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 38 1 -0.12 0.19 -0.22 0.01 0.01 -0.02 -0.01 0.00 0.00 39 1 0.17 -0.04 0.25 -0.02 0.01 0.02 0.00 0.00 0.00 40 8 -0.01 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.10 -0.06 -0.13 -0.01 0.02 -0.01 0.00 0.00 0.00 42 1 0.02 0.00 -0.01 0.16 -0.12 0.02 0.00 0.03 0.11 43 6 0.03 0.09 0.03 0.00 0.01 0.00 0.00 0.00 0.00 44 1 -0.10 -0.10 0.20 0.00 -0.01 0.02 0.00 0.00 0.00 45 1 0.05 -0.02 -0.23 -0.01 0.00 -0.02 0.00 0.00 0.00 46 6 -0.02 -0.06 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 47 1 0.05 0.12 0.04 0.00 0.01 0.00 0.00 0.00 0.00 48 1 0.16 -0.03 0.15 0.01 0.00 0.01 0.00 0.00 0.00 49 1 -0.14 0.14 -0.11 -0.01 0.01 -0.01 0.00 0.00 0.00 76 77 78 A A A Frequencies -- 1247.9801 1248.5544 1254.6140 Red. masses -- 1.3708 1.6424 2.6504 Frc consts -- 1.2579 1.5085 2.4580 IR Inten -- 7.6443 6.2355 19.6288 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.01 0.00 -0.01 -0.03 -0.02 -0.02 0.02 2 6 -0.01 -0.03 0.04 -0.01 -0.05 0.09 0.23 0.05 -0.10 3 6 0.01 0.01 -0.02 0.02 0.01 -0.06 -0.05 -0.01 0.01 4 1 0.12 0.02 -0.04 0.28 0.05 -0.11 -0.14 -0.01 0.11 5 1 -0.14 -0.05 0.07 -0.34 -0.11 0.17 -0.07 -0.02 0.03 6 6 0.00 0.00 0.03 0.00 0.01 0.07 0.00 -0.02 -0.02 7 1 0.00 -0.01 -0.04 0.00 -0.02 -0.09 -0.02 -0.04 -0.13 8 6 0.00 0.01 -0.01 0.00 0.01 -0.04 -0.08 -0.01 0.04 9 1 -0.02 0.02 -0.01 -0.04 0.07 -0.03 0.20 0.01 -0.07 10 1 0.01 -0.01 0.02 0.04 -0.04 0.07 0.07 0.24 -0.07 11 1 0.00 0.01 0.03 0.00 0.02 0.08 0.07 -0.27 0.01 12 6 0.00 0.01 -0.01 0.00 0.02 -0.03 -0.08 -0.04 0.03 13 1 0.00 -0.05 0.00 0.01 -0.11 -0.01 0.10 0.11 -0.10 14 1 0.04 -0.05 0.01 0.07 -0.10 0.03 -0.17 0.26 0.21 15 1 -0.02 0.02 0.03 -0.03 0.05 0.07 0.18 0.02 0.01 16 6 0.02 0.04 0.03 0.05 0.11 0.07 0.19 0.10 -0.01 17 6 -0.01 -0.01 -0.02 -0.02 -0.04 -0.04 -0.03 -0.03 0.04 18 1 -0.16 -0.04 -0.04 -0.36 -0.10 -0.08 -0.14 -0.07 -0.04 19 1 0.12 0.06 0.03 0.32 0.14 0.08 -0.21 -0.07 -0.06 20 6 0.00 -0.01 -0.02 -0.01 -0.03 -0.03 -0.06 -0.02 0.00 21 1 0.03 -0.04 0.00 0.07 -0.07 0.01 0.16 0.05 0.03 22 1 -0.01 0.05 0.02 -0.02 0.09 0.05 0.08 0.14 -0.07 23 1 0.01 -0.01 0.04 0.03 -0.04 0.09 0.07 -0.24 0.04 24 6 -0.01 -0.02 -0.01 -0.01 -0.04 -0.02 -0.07 -0.04 0.01 25 1 0.00 0.05 -0.01 0.01 0.13 -0.03 0.11 0.13 0.08 26 1 -0.05 0.05 -0.02 -0.11 0.11 -0.05 -0.14 0.09 -0.25 27 1 0.03 -0.01 0.03 0.09 -0.02 0.08 0.20 0.04 -0.04 28 8 0.00 0.00 0.01 0.00 0.00 0.01 -0.04 0.01 -0.01 29 1 -0.31 0.10 0.17 0.15 -0.05 -0.09 -0.01 0.00 0.01 30 6 -0.01 -0.05 -0.01 0.01 0.02 0.01 0.00 0.00 0.00 31 1 0.27 -0.01 -0.13 -0.13 0.01 0.07 0.01 0.00 0.00 32 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 -0.01 -0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 38 1 0.35 -0.07 -0.08 -0.18 0.04 0.04 0.00 0.00 0.00 39 1 -0.35 0.11 0.09 0.18 -0.05 -0.04 -0.01 0.00 0.00 40 8 0.01 0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 41 1 -0.07 0.06 0.10 0.03 -0.03 -0.05 0.01 0.00 0.01 42 1 -0.01 -0.01 -0.09 -0.02 -0.04 -0.23 -0.01 0.04 0.18 43 6 0.03 0.10 0.03 -0.02 -0.05 -0.01 0.00 0.00 0.00 44 1 0.17 -0.16 0.17 -0.09 0.08 -0.09 0.00 0.00 0.00 45 1 -0.20 0.07 -0.20 0.10 -0.03 0.10 -0.01 0.00 0.00 46 6 -0.03 -0.08 -0.02 0.01 0.04 0.01 0.00 0.00 0.00 47 1 0.05 0.15 0.04 -0.03 -0.08 -0.02 0.00 0.00 0.00 48 1 0.18 -0.04 0.18 -0.09 0.02 -0.09 0.00 0.00 0.00 49 1 -0.13 0.16 -0.14 0.07 -0.08 0.07 0.00 0.00 0.00 79 80 81 A A A Frequencies -- 1260.2403 1283.9811 1314.1678 Red. masses -- 1.6839 1.3154 1.0745 Frc consts -- 1.5757 1.2777 1.0933 IR Inten -- 2.7094 7.7087 6.9478 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.12 0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.09 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.17 -0.12 0.01 0.00 0.00 0.00 0.01 0.00 0.00 5 1 -0.10 0.03 0.06 0.01 0.00 -0.01 -0.01 0.00 0.00 6 6 0.00 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.02 0.12 0.61 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 -0.02 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 0.02 -0.06 0.06 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.06 0.06 -0.07 0.00 0.00 0.00 0.00 -0.01 0.00 14 1 -0.06 0.09 0.04 0.00 0.00 0.00 0.00 0.01 0.00 15 1 0.13 -0.04 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.08 -0.08 0.09 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.02 0.07 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.17 0.10 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.03 -0.03 0.03 0.01 0.00 0.01 0.00 0.00 0.00 20 6 -0.03 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.07 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.01 0.16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.02 -0.03 0.06 0.00 0.00 0.00 0.00 0.00 0.00 24 6 -0.02 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 25 1 -0.04 -0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.01 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 27 1 -0.09 0.01 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 28 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.28 -0.08 -0.04 0.58 -0.19 -0.01 30 6 0.00 0.00 0.00 -0.02 0.01 -0.04 -0.02 -0.03 -0.01 31 1 0.00 0.00 0.00 0.19 -0.05 -0.06 -0.46 0.16 0.00 32 8 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 0.01 0.00 0.01 0.01 0.00 0.01 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 -0.12 0.04 0.00 0.03 0.04 0.01 38 1 0.01 0.00 0.00 0.56 -0.18 -0.04 0.32 -0.13 0.05 39 1 0.00 0.00 0.00 0.47 -0.14 -0.06 -0.46 0.15 -0.06 40 8 0.00 0.00 0.00 0.00 -0.01 0.02 -0.01 -0.02 0.00 41 1 0.00 0.00 0.00 0.02 -0.01 -0.01 0.00 -0.02 -0.11 42 1 -0.04 -0.11 -0.57 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 -0.06 0.01 0.06 0.02 0.02 0.00 44 1 0.00 0.00 0.00 0.30 -0.10 0.02 -0.09 0.01 0.05 45 1 0.00 0.00 0.00 0.28 -0.10 0.00 0.00 0.01 -0.05 46 6 0.00 0.00 0.00 0.02 0.00 -0.05 0.00 -0.01 0.00 47 1 0.00 0.00 0.00 0.14 -0.07 0.11 -0.01 0.04 0.00 48 1 0.00 0.00 0.00 -0.07 0.06 0.06 0.00 0.00 0.01 49 1 0.00 0.00 0.00 -0.11 -0.02 0.02 0.01 0.02 -0.02 82 83 84 A A A Frequencies -- 1317.6024 1317.9558 1367.4749 Red. masses -- 1.2917 1.1263 1.4089 Frc consts -- 1.3213 1.1526 1.5522 IR Inten -- 28.5485 4.5289 1.3475 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.02 2 6 -0.02 0.05 -0.04 0.01 -0.01 0.01 0.02 0.00 -0.02 3 6 -0.05 0.01 0.03 0.01 0.00 -0.01 -0.06 -0.01 0.00 4 1 -0.29 -0.01 0.18 0.08 0.00 -0.05 0.13 0.01 -0.09 5 1 0.46 0.00 -0.31 -0.13 0.00 0.08 0.25 -0.04 -0.21 6 6 0.06 -0.06 0.01 -0.02 0.02 0.00 0.00 0.03 0.14 7 1 0.14 -0.04 0.04 -0.04 0.01 -0.01 -0.01 -0.07 -0.35 8 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 -0.02 0.01 9 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.03 0.08 -0.01 10 1 -0.02 -0.02 -0.03 0.01 0.01 0.01 0.02 0.07 -0.05 11 1 -0.01 0.02 -0.04 0.00 -0.01 0.01 -0.03 0.04 -0.05 12 6 0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 13 1 0.02 0.06 -0.01 0.00 -0.02 0.00 0.04 0.01 -0.02 14 1 -0.04 0.03 -0.08 0.01 -0.01 0.02 -0.01 0.00 -0.02 15 1 0.00 -0.04 -0.04 0.00 0.01 0.01 0.03 0.00 -0.01 16 6 -0.03 0.06 0.02 0.01 -0.02 0.00 -0.03 -0.01 -0.02 17 6 -0.04 0.01 -0.02 0.01 0.00 0.01 0.09 0.02 0.01 18 1 -0.32 -0.08 -0.17 0.09 0.02 0.05 -0.21 -0.06 -0.10 19 1 0.44 0.11 0.22 -0.12 -0.03 -0.06 -0.37 -0.06 -0.23 20 6 0.01 -0.02 -0.01 0.00 0.00 0.00 0.01 0.02 0.01 21 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.04 -0.10 0.02 22 1 -0.02 -0.02 0.03 0.01 0.00 -0.01 -0.02 -0.10 -0.03 23 1 -0.01 0.03 0.02 0.00 -0.01 -0.01 0.04 -0.07 -0.05 24 6 0.01 -0.02 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 25 1 0.01 0.05 -0.01 0.00 -0.01 0.00 -0.04 -0.02 -0.02 26 1 -0.03 0.05 0.06 0.01 -0.01 -0.02 0.01 0.01 -0.03 27 1 0.01 -0.02 0.06 0.00 0.01 -0.02 -0.03 -0.01 -0.01 28 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 29 1 0.07 -0.02 -0.01 0.17 -0.05 -0.04 -0.01 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 31 1 -0.02 0.01 0.00 -0.13 0.04 0.03 -0.01 0.00 0.00 32 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.01 0.02 0.01 0.03 0.07 0.02 0.00 0.00 0.00 38 1 -0.09 0.01 0.05 -0.25 0.01 0.14 0.00 0.00 0.00 39 1 0.04 -0.01 -0.05 0.21 -0.05 -0.15 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 41 1 0.02 -0.03 0.00 0.02 -0.02 -0.05 0.00 0.00 0.00 42 1 0.04 -0.04 -0.04 -0.01 0.01 0.01 -0.04 -0.12 -0.62 43 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 44 1 0.16 -0.04 -0.02 0.55 -0.15 -0.08 0.01 0.00 0.00 45 1 -0.19 0.06 0.02 -0.55 0.17 0.08 0.01 0.00 0.00 46 6 -0.01 -0.02 0.00 -0.02 -0.05 -0.02 0.00 0.00 0.00 47 1 0.00 0.02 0.00 0.02 0.06 0.02 0.00 0.00 0.00 48 1 0.04 -0.01 0.03 0.11 -0.04 0.10 0.00 0.00 0.00 49 1 -0.02 0.03 -0.03 -0.10 0.09 -0.09 0.00 0.00 0.00 85 86 87 A A A Frequencies -- 1374.1939 1384.3860 1388.2155 Red. masses -- 1.4764 1.4758 1.9820 Frc consts -- 1.6426 1.6665 2.2505 IR Inten -- 19.2992 34.9142 203.7859 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 2 6 0.00 0.00 0.00 0.02 -0.03 -0.01 0.00 0.00 0.00 3 6 -0.01 0.00 0.00 -0.07 0.00 0.03 0.01 0.00 0.01 4 1 0.05 0.01 -0.03 0.33 0.04 -0.16 -0.01 -0.01 -0.02 5 1 0.02 0.00 -0.02 0.22 0.03 -0.16 -0.08 0.01 0.07 6 6 0.00 0.01 0.00 0.04 0.05 0.04 -0.02 -0.02 -0.04 7 1 -0.01 0.00 -0.02 -0.10 -0.05 -0.23 0.04 0.05 0.25 8 6 0.00 0.00 0.00 -0.01 -0.02 0.01 0.00 0.00 0.00 9 1 0.01 0.01 0.00 0.05 0.10 -0.03 -0.01 -0.02 0.00 10 1 0.01 0.01 0.00 0.03 0.09 -0.06 0.00 -0.02 0.02 11 1 0.00 0.00 0.00 -0.05 0.06 -0.07 0.02 -0.02 0.02 12 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 13 1 0.00 -0.01 0.00 0.01 -0.01 0.00 -0.01 -0.01 0.00 14 1 0.00 0.00 0.00 0.01 -0.03 -0.01 -0.01 0.03 0.01 15 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 0.01 16 6 0.00 0.00 0.00 0.04 -0.03 0.04 -0.02 0.02 -0.02 17 6 -0.01 0.00 0.00 -0.10 -0.04 -0.06 0.06 0.03 0.04 18 1 0.06 0.02 0.02 0.52 0.15 0.26 -0.31 -0.09 -0.18 19 1 0.01 0.01 0.00 0.22 0.08 0.08 -0.10 -0.03 -0.03 20 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.01 0.01 21 1 0.01 0.00 0.00 0.07 0.08 -0.01 -0.04 -0.06 0.01 22 1 0.00 0.00 -0.01 0.02 0.09 0.01 -0.01 -0.07 -0.01 23 1 0.00 0.00 0.00 -0.02 0.05 0.07 0.02 -0.04 -0.05 24 6 0.00 0.00 0.00 -0.01 0.01 -0.02 0.00 -0.01 0.01 25 1 0.01 -0.01 0.00 0.02 -0.03 0.01 0.01 0.00 0.01 26 1 0.00 -0.01 0.00 0.02 -0.04 0.03 -0.01 0.02 -0.01 27 1 0.00 0.00 0.01 0.01 0.01 0.02 0.00 -0.01 0.01 28 8 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 29 1 0.21 -0.06 -0.02 0.18 -0.04 0.01 0.33 -0.07 0.04 30 6 -0.04 0.01 0.00 -0.04 0.01 0.00 -0.09 0.03 0.00 31 1 0.30 -0.09 -0.04 0.25 -0.10 -0.02 0.54 -0.23 -0.02 32 8 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.04 -0.02 -0.03 33 6 0.03 0.01 0.01 0.03 0.01 0.03 0.15 0.03 0.14 34 8 0.00 0.00 -0.01 -0.01 0.01 -0.01 -0.03 0.04 -0.07 35 8 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.03 -0.04 0.00 36 11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 -0.08 0.03 -0.02 0.04 -0.02 -0.01 0.07 -0.03 -0.02 38 1 0.21 -0.07 -0.03 -0.14 0.05 0.00 -0.23 0.09 -0.02 39 1 0.25 -0.06 -0.02 -0.13 0.04 0.01 -0.18 0.05 0.01 40 8 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.01 0.02 41 1 0.04 -0.04 0.04 -0.01 -0.04 0.03 -0.25 -0.02 -0.12 42 1 0.01 -0.01 -0.02 0.08 -0.04 -0.05 -0.03 0.02 0.01 43 6 0.16 -0.05 -0.01 -0.03 0.01 0.00 -0.03 0.01 0.00 44 1 -0.53 0.16 0.06 0.09 -0.02 -0.01 0.07 -0.02 -0.01 45 1 -0.54 0.16 0.06 0.10 -0.03 -0.02 0.10 -0.03 -0.02 46 6 -0.03 0.00 0.04 0.01 0.00 0.00 0.02 -0.01 0.00 47 1 -0.11 0.05 -0.07 0.00 0.00 -0.01 -0.03 0.02 -0.05 48 1 0.02 -0.06 -0.11 -0.02 0.01 0.01 -0.07 0.01 0.00 49 1 0.07 0.08 -0.07 -0.02 0.00 0.01 -0.06 0.03 0.01 88 89 90 A A A Frequencies -- 1395.0908 1398.5575 1399.4323 Red. masses -- 1.5495 1.2289 1.5170 Frc consts -- 1.7769 1.4162 1.7504 IR Inten -- 425.6333 24.3537 162.4244 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 0.01 2 6 0.02 -0.02 -0.02 -0.01 0.00 0.02 0.03 -0.04 -0.02 3 6 -0.05 -0.01 0.04 0.01 0.00 -0.01 -0.08 -0.01 0.08 4 1 0.29 0.01 -0.18 -0.01 0.00 0.02 0.52 0.02 -0.38 5 1 0.10 0.05 -0.05 -0.07 0.02 0.05 0.09 0.04 -0.03 6 6 0.01 0.00 -0.04 0.00 0.00 -0.02 0.01 0.00 -0.09 7 1 -0.01 0.04 0.22 0.01 0.02 0.10 -0.02 0.10 0.49 8 6 0.00 -0.03 0.02 0.02 -0.08 0.03 -0.01 0.01 0.00 9 1 0.05 0.18 -0.03 -0.01 0.42 -0.02 0.07 0.02 -0.03 10 1 0.02 0.14 -0.12 0.04 0.25 -0.27 0.01 0.03 0.00 11 1 -0.08 0.11 -0.12 -0.19 0.29 -0.18 0.00 -0.03 -0.05 12 6 0.00 0.00 0.00 0.02 -0.02 -0.03 -0.02 0.03 0.02 13 1 -0.03 -0.01 0.02 -0.14 0.08 0.06 0.07 -0.06 -0.02 14 1 -0.01 0.04 0.03 0.00 0.09 0.11 0.05 -0.13 -0.05 15 1 -0.04 0.01 0.03 -0.05 0.05 0.15 0.08 -0.01 -0.10 16 6 0.00 0.00 0.01 0.01 0.01 0.01 -0.02 0.01 -0.02 17 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.03 0.03 0.04 18 1 -0.02 -0.01 -0.04 -0.02 0.00 0.01 -0.20 -0.06 -0.19 19 1 0.08 0.03 0.04 0.03 -0.02 0.03 0.00 0.02 0.02 20 6 0.00 0.00 0.00 -0.01 0.07 0.00 0.01 -0.02 0.00 21 1 0.01 0.00 0.00 0.03 -0.33 0.12 -0.03 0.05 -0.02 22 1 0.00 0.02 0.01 -0.04 -0.28 -0.13 0.02 0.05 0.02 23 1 -0.01 0.03 0.01 0.14 -0.28 -0.07 -0.04 0.07 -0.02 24 6 0.00 0.00 0.00 -0.02 0.01 -0.03 0.01 -0.01 0.01 25 1 -0.01 0.01 -0.01 0.13 -0.05 0.07 -0.04 0.02 -0.02 26 1 -0.01 0.01 0.00 0.02 -0.05 0.11 -0.02 0.04 -0.04 27 1 -0.01 0.00 -0.01 0.06 0.01 0.13 -0.03 -0.01 -0.04 28 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 29 1 -0.34 0.08 -0.03 0.06 -0.01 0.00 0.10 -0.03 0.01 30 6 0.07 -0.02 0.01 -0.01 0.00 0.00 -0.02 0.01 -0.01 31 1 -0.33 0.16 0.00 0.04 -0.02 0.00 0.07 -0.04 0.00 32 8 -0.01 -0.02 0.01 0.00 0.01 0.00 0.02 0.02 0.01 33 6 0.05 -0.06 0.12 -0.02 0.01 -0.03 -0.07 0.00 -0.08 34 8 -0.02 0.04 -0.07 0.01 -0.01 0.02 0.02 -0.02 0.04 35 8 0.01 0.02 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 36 11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 -0.05 0.01 0.01 0.01 0.00 0.00 0.01 0.00 0.00 38 1 0.12 -0.05 0.00 -0.01 0.01 0.00 -0.02 0.01 0.00 39 1 0.15 -0.04 0.00 -0.02 0.01 0.00 -0.04 0.01 0.00 40 8 0.02 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 41 1 -0.42 0.10 -0.38 0.11 -0.02 0.10 0.25 -0.04 0.18 42 1 0.03 -0.02 0.00 0.00 0.01 0.07 0.01 0.00 -0.02 43 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 -0.04 0.01 0.01 0.01 0.00 0.00 0.01 0.00 0.00 45 1 -0.05 0.01 0.01 0.01 0.00 0.00 0.01 0.00 0.00 46 6 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.03 -0.03 0.06 -0.01 0.01 -0.01 -0.01 0.01 -0.02 48 1 0.07 -0.01 0.01 -0.01 0.00 0.00 -0.02 0.00 0.00 49 1 0.06 -0.04 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 91 92 93 A A A Frequencies -- 1405.1593 1407.3434 1416.6304 Red. masses -- 1.2480 1.2362 2.6997 Frc consts -- 1.4518 1.4425 3.1921 IR Inten -- 11.5437 53.8144 350.5057 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 -0.01 -0.01 3 6 0.00 0.00 0.00 0.02 0.00 -0.02 -0.01 0.00 0.01 4 1 -0.01 0.00 0.01 -0.09 -0.01 0.06 0.08 0.00 -0.07 5 1 0.00 0.00 0.00 -0.06 -0.01 0.03 0.03 0.00 -0.02 6 6 0.00 0.00 0.00 -0.02 0.00 0.01 0.01 0.00 -0.01 7 1 0.01 0.00 -0.01 0.07 0.01 -0.04 -0.02 0.01 0.05 8 6 0.00 -0.01 0.00 0.01 -0.06 0.02 0.00 0.01 0.00 9 1 0.00 0.03 0.00 0.03 0.28 -0.03 0.00 -0.01 0.00 10 1 0.01 0.02 -0.02 0.06 0.19 -0.17 -0.01 -0.01 0.00 11 1 -0.02 0.03 -0.02 -0.15 0.23 -0.14 0.01 -0.02 0.00 12 6 0.00 0.00 0.00 0.02 -0.02 -0.03 -0.01 0.01 0.01 13 1 -0.02 0.01 0.01 -0.15 0.09 0.07 0.05 -0.01 -0.03 14 1 0.00 0.02 0.01 -0.01 0.12 0.13 0.02 -0.08 -0.05 15 1 -0.01 0.00 0.02 -0.07 0.05 0.17 0.06 -0.01 -0.06 16 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.01 17 6 0.00 0.00 0.00 0.02 0.00 0.01 -0.01 0.00 0.00 18 1 0.01 0.00 0.00 -0.05 -0.02 -0.03 0.02 0.01 0.01 19 1 0.00 0.00 0.00 -0.06 -0.01 -0.03 0.03 0.01 0.02 20 6 0.00 -0.01 0.00 0.01 -0.08 0.00 0.00 0.01 0.00 21 1 0.00 0.05 -0.01 0.02 0.35 -0.11 -0.01 -0.06 0.02 22 1 0.01 0.04 0.02 0.08 0.31 0.10 -0.02 -0.05 -0.01 23 1 -0.02 0.04 0.01 -0.18 0.34 0.08 0.03 -0.05 -0.01 24 6 0.00 0.00 0.01 0.03 -0.01 0.05 0.00 0.00 0.00 25 1 -0.03 0.01 -0.01 -0.21 0.08 -0.11 0.01 0.02 0.00 26 1 -0.01 0.01 -0.02 -0.04 0.09 -0.20 0.01 -0.02 0.02 27 1 -0.01 0.00 -0.03 -0.09 -0.02 -0.21 0.02 0.01 0.00 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.05 0.01 0.00 0.04 -0.01 0.01 -0.31 0.03 -0.12 30 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.08 -0.03 0.01 31 1 -0.05 0.02 0.00 0.03 -0.02 0.00 -0.40 0.25 -0.06 32 8 0.01 0.00 0.01 -0.01 0.00 -0.01 -0.06 0.00 -0.06 33 6 -0.02 -0.02 0.00 0.01 0.03 -0.01 0.21 0.23 0.00 34 8 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.02 0.01 35 8 0.01 0.01 0.00 -0.01 -0.01 0.00 -0.09 -0.13 0.03 36 11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.01 38 1 0.03 -0.02 0.01 -0.01 0.01 0.00 0.10 -0.07 0.03 39 1 0.04 -0.01 0.02 -0.02 0.00 0.00 0.07 -0.01 0.03 40 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 41 1 -0.04 0.04 -0.07 0.08 -0.04 0.10 0.16 -0.35 0.53 42 1 0.00 -0.01 0.00 0.02 -0.06 0.01 0.00 0.01 0.00 43 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.02 -0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 45 1 0.02 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 46 6 0.11 -0.06 0.06 -0.01 0.01 -0.01 0.02 -0.01 0.01 47 1 -0.28 0.23 -0.43 0.03 -0.02 0.04 -0.03 0.03 -0.06 48 1 -0.54 0.02 -0.17 0.05 0.00 0.02 -0.08 0.00 -0.02 49 1 -0.41 0.37 -0.07 0.04 -0.03 0.01 -0.06 0.06 -0.01 94 95 96 A A A Frequencies -- 1424.6584 1427.0627 1470.2240 Red. masses -- 1.2070 1.2111 1.0548 Frc consts -- 1.4433 1.4532 1.3433 IR Inten -- 13.4810 16.1861 5.5476 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 3 6 -0.01 0.00 0.01 0.03 0.00 -0.02 0.00 -0.01 -0.01 4 1 0.03 -0.01 -0.05 -0.12 0.00 0.12 0.03 0.01 0.07 5 1 0.02 -0.02 -0.01 -0.10 0.01 0.07 0.00 0.07 0.00 6 6 -0.01 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 7 1 0.02 0.01 0.02 0.06 0.01 -0.04 0.03 0.01 0.00 8 6 0.00 0.01 0.00 0.01 -0.05 0.02 -0.02 0.00 0.01 9 1 0.02 -0.05 -0.01 0.03 0.23 -0.03 0.26 -0.03 -0.10 10 1 0.01 -0.03 0.04 0.04 0.15 -0.14 0.10 -0.02 0.17 11 1 0.02 -0.03 0.01 -0.12 0.17 -0.12 -0.06 0.07 -0.18 12 6 0.02 -0.02 -0.03 -0.05 0.05 0.08 0.01 0.01 0.00 13 1 -0.16 0.08 0.07 0.42 -0.21 -0.20 -0.05 -0.09 0.04 14 1 -0.01 0.11 0.14 0.02 -0.30 -0.35 0.02 0.01 0.07 15 1 -0.06 0.05 0.15 0.17 -0.11 -0.38 -0.03 -0.03 -0.08 16 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 0.00 17 6 0.02 0.01 0.02 0.01 0.00 0.01 0.00 0.01 -0.02 18 1 -0.07 -0.03 -0.10 -0.03 -0.01 -0.01 -0.05 0.03 0.12 19 1 -0.09 0.02 -0.07 -0.05 -0.02 -0.02 0.00 -0.13 0.05 20 6 0.00 -0.05 0.00 0.00 -0.03 0.00 0.03 0.00 0.00 21 1 0.03 0.23 -0.07 0.04 0.11 -0.03 -0.34 0.01 -0.10 22 1 0.05 0.20 0.07 0.04 0.09 0.02 -0.12 0.12 0.21 23 1 -0.11 0.22 0.07 -0.06 0.12 0.04 0.05 -0.14 -0.16 24 6 -0.06 0.03 -0.09 -0.02 0.01 -0.03 -0.02 -0.02 0.00 25 1 0.43 -0.19 0.23 0.13 -0.06 0.07 0.11 0.36 0.01 26 1 0.07 -0.17 0.39 0.02 -0.05 0.11 0.02 -0.08 0.25 27 1 0.16 0.03 0.43 0.05 0.01 0.13 0.17 0.06 -0.26 28 8 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 29 1 -0.01 0.00 -0.01 0.01 0.00 0.00 0.01 0.05 0.12 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 31 1 -0.02 0.01 0.00 0.01 -0.01 0.01 -0.04 -0.10 0.08 32 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.18 -0.14 39 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.09 -0.21 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 0.04 -0.05 0.03 -0.05 0.00 0.00 0.00 42 1 0.00 -0.03 -0.07 0.00 -0.02 0.04 0.01 -0.02 -0.01 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 44 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.13 0.10 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.06 0.15 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 0.03 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.07 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.05 -0.04 97 98 99 A A A Frequencies -- 1470.5921 1476.6117 1478.3859 Red. masses -- 1.0708 1.0523 1.0583 Frc consts -- 1.3644 1.3519 1.3628 IR Inten -- 10.9155 1.3243 0.1020 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.01 0.00 3 6 0.00 0.00 -0.01 0.00 0.01 0.02 0.01 0.00 -0.01 4 1 0.01 0.01 0.04 -0.05 -0.03 -0.17 -0.03 0.00 0.06 5 1 -0.01 0.04 0.00 0.00 -0.16 0.00 0.00 0.04 0.00 6 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 -0.01 0.00 7 1 0.02 0.01 0.00 0.07 0.03 0.02 -0.22 -0.07 0.03 8 6 -0.01 0.00 0.00 0.01 -0.02 -0.03 -0.02 0.00 0.01 9 1 0.15 -0.02 -0.06 -0.26 -0.14 0.10 0.29 -0.06 -0.10 10 1 0.08 0.00 0.10 0.15 0.21 -0.09 0.16 0.01 0.20 11 1 -0.04 0.05 -0.08 -0.06 0.15 0.39 -0.08 0.11 -0.16 12 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 0.01 0.00 13 1 -0.02 -0.06 0.02 0.16 0.12 -0.11 -0.06 -0.17 0.07 14 1 0.00 0.02 0.03 -0.12 0.11 -0.22 0.01 0.05 0.09 15 1 -0.04 -0.02 -0.04 -0.14 0.02 0.14 -0.08 -0.07 -0.14 16 6 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.01 -0.01 17 6 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 -0.01 0.03 18 1 -0.03 0.01 0.07 0.05 -0.01 -0.09 0.09 -0.05 -0.24 19 1 -0.01 -0.07 0.03 -0.01 0.08 -0.04 0.00 0.23 -0.10 20 6 0.01 0.00 0.00 0.00 0.01 -0.02 0.00 0.01 -0.03 21 1 -0.18 0.00 -0.05 0.06 0.13 -0.03 0.08 0.19 -0.05 22 1 -0.05 0.06 0.10 -0.16 -0.13 0.10 -0.24 -0.20 0.15 23 1 0.02 -0.08 -0.10 0.09 -0.04 0.25 0.15 -0.09 0.36 24 6 -0.01 -0.01 0.00 -0.02 -0.01 0.01 0.00 0.02 0.01 25 1 0.05 0.17 0.00 0.01 0.28 -0.03 -0.14 -0.17 -0.04 26 1 0.01 -0.03 0.12 0.09 -0.16 0.14 0.09 -0.13 -0.18 27 1 0.08 0.03 -0.13 0.24 0.08 -0.21 0.09 0.03 0.11 28 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.02 -0.08 -0.20 0.00 0.00 0.01 0.00 0.00 -0.01 30 6 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.09 0.16 -0.14 0.00 -0.01 0.00 0.00 0.00 0.00 32 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 -0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 -0.01 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.01 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.10 -0.35 0.27 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.06 0.17 0.41 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 -0.03 -0.02 0.05 -0.03 0.01 -0.02 0.02 0.01 42 1 0.01 -0.01 0.00 0.04 -0.07 0.01 -0.12 0.20 -0.03 43 6 0.00 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.05 0.26 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 45 1 -0.07 -0.11 -0.30 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 47 1 -0.04 0.03 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.01 0.05 0.14 0.00 0.00 0.00 0.00 0.00 0.00 49 1 -0.04 -0.11 0.09 0.00 0.00 0.00 0.00 0.00 0.00 100 101 102 A A A Frequencies -- 1480.9969 1482.8907 1487.0941 Red. masses -- 1.0748 1.0558 1.0778 Frc consts -- 1.3889 1.3679 1.4043 IR Inten -- 10.8628 6.9045 14.2975 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 3 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.03 0.02 4 1 0.00 0.00 0.01 0.01 0.01 0.08 -0.21 -0.07 -0.28 5 1 0.01 0.01 0.00 0.00 0.06 0.01 -0.01 -0.34 0.00 6 6 0.01 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 7 1 -0.06 -0.02 0.00 -0.19 -0.07 0.01 0.01 0.00 -0.04 8 6 0.01 0.01 0.01 0.02 0.01 0.02 0.00 0.00 0.01 9 1 -0.05 0.08 0.02 -0.12 0.21 0.04 0.09 0.08 -0.04 10 1 -0.12 -0.06 -0.08 -0.29 -0.16 -0.18 -0.06 -0.07 0.01 11 1 0.05 -0.09 -0.06 0.12 -0.21 -0.15 0.01 -0.04 -0.15 12 6 -0.01 0.00 0.00 -0.02 0.00 -0.01 -0.01 -0.01 0.00 13 1 -0.05 0.03 0.02 -0.10 0.05 0.04 0.03 0.13 -0.04 14 1 0.05 -0.08 0.06 0.11 -0.17 0.12 0.02 -0.08 -0.06 15 1 0.11 0.03 0.00 0.24 0.05 -0.01 0.10 0.06 0.09 16 6 -0.01 0.00 0.00 -0.02 -0.02 0.00 0.01 -0.01 0.02 17 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.02 -0.03 0.04 18 1 0.01 -0.01 -0.03 0.01 -0.01 -0.06 0.26 -0.06 -0.40 19 1 0.01 0.03 -0.01 -0.01 0.04 -0.03 0.00 0.44 -0.19 20 6 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.01 0.00 0.01 21 1 0.07 0.03 0.01 0.20 0.07 0.03 -0.23 -0.10 -0.02 22 1 -0.01 -0.04 -0.01 -0.01 -0.11 -0.06 0.02 0.13 0.06 23 1 0.01 0.03 0.08 0.00 0.09 0.20 -0.02 -0.08 -0.24 24 6 -0.01 0.00 0.00 -0.02 -0.01 0.00 0.00 -0.01 0.00 25 1 0.01 0.11 -0.01 0.05 0.32 -0.02 0.06 0.05 0.02 26 1 0.02 -0.04 0.07 0.05 -0.10 0.20 -0.06 0.09 0.05 27 1 0.07 0.02 -0.08 0.17 0.06 -0.24 -0.08 -0.02 -0.04 28 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.04 0.12 0.30 0.00 -0.04 -0.09 0.00 0.00 0.00 30 6 0.00 0.01 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 31 1 -0.12 -0.24 0.21 0.05 0.07 -0.07 0.00 0.00 0.00 32 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 -0.01 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.00 38 1 0.06 0.14 -0.11 -0.03 -0.09 0.07 0.00 -0.02 0.01 39 1 -0.01 -0.07 -0.17 0.01 0.05 0.11 0.00 0.01 0.02 40 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 41 1 -0.07 0.04 -0.01 0.02 -0.01 -0.05 -0.01 0.00 -0.03 42 1 -0.03 0.06 -0.01 -0.11 0.17 -0.04 0.01 -0.01 0.02 43 6 0.02 -0.01 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 44 1 0.02 0.29 -0.20 0.00 -0.09 0.07 0.00 0.00 0.00 45 1 -0.12 -0.11 -0.32 0.04 0.03 0.10 0.00 0.00 0.01 46 6 0.01 0.00 -0.02 -0.01 0.00 0.01 0.00 0.00 0.00 47 1 -0.13 0.07 -0.18 0.05 -0.02 0.08 0.01 0.00 0.01 48 1 0.01 0.13 0.33 -0.01 -0.05 -0.13 0.00 -0.01 -0.02 49 1 -0.14 -0.25 0.23 0.06 0.10 -0.10 0.01 0.01 -0.01 103 104 105 A A A Frequencies -- 1488.8459 1489.5917 1492.2468 Red. masses -- 1.0400 1.0638 1.0541 Frc consts -- 1.3583 1.3908 1.3830 IR Inten -- 8.6294 7.0164 5.2463 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 6 0.00 0.00 0.00 0.01 0.02 -0.02 0.01 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.01 4 1 0.00 0.00 0.00 -0.10 -0.03 -0.12 0.03 0.01 0.08 5 1 0.00 0.01 0.00 0.02 -0.14 -0.02 0.00 0.07 0.00 6 6 0.00 0.00 0.00 -0.03 0.01 0.00 0.02 -0.01 0.00 7 1 0.00 0.00 0.00 0.28 0.09 -0.03 -0.16 -0.05 0.01 8 6 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 -0.01 -0.01 9 1 0.00 0.00 0.00 -0.14 -0.08 0.06 0.03 -0.07 -0.01 10 1 0.00 0.00 0.00 0.06 0.11 -0.05 0.11 0.07 0.06 11 1 0.00 0.00 0.00 -0.02 0.06 0.20 -0.04 0.07 0.07 12 6 0.00 0.00 0.00 -0.01 0.03 -0.01 0.02 0.01 0.00 13 1 0.01 0.00 0.00 -0.28 -0.35 0.23 0.01 -0.22 0.04 14 1 0.00 0.00 -0.01 0.18 -0.10 0.42 -0.07 0.18 0.02 15 1 -0.01 0.00 0.00 0.15 -0.10 -0.37 -0.25 -0.11 -0.14 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.01 17 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 -0.01 0.02 18 1 0.00 0.00 0.00 0.05 0.00 -0.06 0.08 -0.02 -0.13 19 1 0.00 0.00 0.00 0.00 0.07 -0.02 -0.02 0.12 -0.07 20 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 21 1 0.00 0.00 0.00 0.05 -0.02 0.02 0.21 -0.07 0.09 22 1 0.00 0.00 0.00 0.01 -0.03 -0.04 0.15 -0.04 -0.20 23 1 0.00 0.00 0.00 0.00 0.01 0.02 -0.07 0.12 0.01 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.03 -0.01 25 1 0.00 -0.01 0.00 -0.01 0.04 -0.01 0.24 0.21 0.09 26 1 0.00 0.00 0.00 0.02 -0.03 0.01 -0.21 0.32 0.27 27 1 0.00 0.00 0.01 0.04 0.01 -0.03 -0.30 -0.09 -0.16 28 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 29 1 0.00 0.01 0.03 0.01 0.00 0.01 -0.03 -0.02 -0.06 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 31 1 -0.01 -0.03 0.02 0.01 -0.01 0.01 0.02 0.06 -0.05 32 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.02 -0.02 0.00 -0.01 0.01 34 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 36 11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 38 1 -0.02 0.01 0.00 -0.01 -0.02 0.02 0.02 0.06 -0.05 39 1 0.03 -0.01 -0.01 0.01 0.01 0.03 -0.02 -0.03 -0.07 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 41 1 0.01 -0.01 -0.01 -0.08 0.06 -0.06 0.10 -0.08 -0.03 42 1 0.00 0.00 0.00 0.15 -0.25 0.04 -0.08 0.14 -0.03 43 6 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 44 1 -0.02 0.03 -0.04 0.00 0.00 0.00 -0.02 -0.02 0.02 45 1 0.02 -0.02 0.01 0.00 0.00 0.00 0.00 0.01 0.03 46 6 -0.02 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 47 1 0.22 0.64 0.19 0.01 0.00 0.02 -0.03 0.03 -0.05 48 1 -0.43 0.14 0.19 -0.01 -0.01 -0.03 0.00 0.04 0.10 49 1 0.47 -0.06 -0.16 0.02 0.02 -0.02 -0.03 -0.07 0.06 106 107 108 A A A Frequencies -- 1494.4105 1499.4120 1500.7177 Red. masses -- 1.0921 1.0772 1.0604 Frc consts -- 1.4370 1.4269 1.4070 IR Inten -- 18.0809 3.7436 46.0233 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 2 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.02 3 6 0.00 0.00 0.00 -0.02 -0.04 -0.04 0.00 0.00 0.00 4 1 0.03 0.01 0.03 0.26 0.10 0.44 0.00 -0.01 -0.03 5 1 0.01 0.04 0.00 0.00 0.47 0.01 -0.02 -0.04 0.01 6 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 0.00 7 1 -0.06 -0.02 0.01 0.08 0.02 -0.01 0.20 0.06 -0.02 8 6 0.00 0.00 0.00 0.02 0.00 -0.01 -0.01 0.01 0.01 9 1 0.01 -0.03 0.00 -0.22 0.02 0.08 0.20 0.04 -0.08 10 1 0.04 0.03 0.02 -0.08 0.03 -0.15 -0.04 -0.14 0.12 11 1 -0.02 0.03 0.03 0.04 -0.04 0.15 0.03 -0.09 -0.22 12 6 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 13 1 0.03 -0.03 -0.01 0.01 -0.05 0.01 0.08 -0.12 -0.02 14 1 -0.04 0.06 -0.03 -0.03 0.06 0.00 -0.11 0.19 -0.08 15 1 -0.08 -0.02 0.00 -0.07 -0.03 -0.02 -0.27 -0.08 -0.03 16 6 0.00 0.00 0.00 0.01 0.00 0.02 -0.02 0.00 0.02 17 6 0.00 0.00 0.00 -0.01 -0.02 0.03 0.00 0.00 0.00 18 1 0.01 0.00 -0.01 0.14 -0.05 -0.30 0.02 -0.01 -0.07 19 1 0.00 0.01 0.00 0.00 0.30 -0.13 0.02 0.08 -0.02 20 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.02 0.00 0.01 21 1 0.03 -0.01 0.01 -0.21 -0.06 -0.04 0.24 -0.17 0.12 22 1 0.02 -0.01 -0.03 -0.01 0.12 0.08 0.24 -0.02 -0.29 23 1 -0.01 0.02 0.01 -0.01 -0.06 -0.18 -0.13 0.17 -0.08 24 6 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.02 0.01 0.01 25 1 0.07 0.02 0.03 -0.06 -0.02 -0.02 -0.16 0.07 -0.08 26 1 -0.07 0.11 0.06 0.05 -0.09 -0.05 0.17 -0.28 -0.06 27 1 -0.11 -0.03 -0.02 0.09 0.03 0.02 0.32 0.10 -0.04 28 8 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 29 1 0.05 0.15 0.37 0.01 0.00 -0.01 -0.02 0.02 0.05 30 6 0.01 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 -0.01 31 1 -0.14 -0.30 0.26 0.00 0.00 0.00 -0.01 -0.02 0.01 32 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 33 6 0.01 0.02 -0.02 0.00 0.00 0.00 0.00 -0.01 0.01 34 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 35 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.02 -0.17 0.12 0.00 0.00 0.00 0.01 0.02 -0.01 39 1 0.05 0.07 0.19 0.00 0.00 0.00 -0.01 -0.01 -0.02 40 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 41 1 -0.09 0.05 0.01 -0.01 0.02 0.07 0.12 -0.11 -0.02 42 1 -0.03 0.05 -0.01 0.02 -0.07 0.01 0.10 -0.18 0.02 43 6 -0.02 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.01 44 1 0.08 0.16 -0.12 0.00 0.00 0.00 0.01 0.04 -0.03 45 1 -0.01 -0.09 -0.19 0.00 0.00 0.00 0.00 -0.02 -0.05 46 6 -0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.12 -0.12 0.19 0.00 0.00 0.00 0.01 -0.01 0.02 48 1 0.01 -0.16 -0.38 0.00 0.00 0.00 0.00 -0.02 -0.04 49 1 0.12 0.29 -0.24 0.00 0.00 0.00 0.01 0.03 -0.03 109 110 111 A A A Frequencies -- 1503.6952 1504.2530 1505.0147 Red. masses -- 1.0724 1.0953 1.0969 Frc consts -- 1.4287 1.4602 1.4639 IR Inten -- 36.7218 77.8407 22.3164 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 2 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.11 0.04 0.17 -0.02 -0.01 -0.01 0.00 0.00 0.01 5 1 0.00 0.19 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 6 6 -0.05 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 7 1 0.38 0.12 -0.04 -0.09 -0.03 0.01 0.01 0.00 0.00 8 6 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 9 1 0.20 -0.07 -0.07 -0.10 0.02 0.03 0.01 -0.01 0.00 10 1 0.07 -0.06 0.17 -0.02 0.03 -0.07 0.01 0.00 0.01 11 1 -0.03 0.02 -0.12 0.01 0.00 0.07 0.00 0.01 0.01 12 6 -0.02 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 1 -0.01 0.24 -0.04 -0.04 -0.05 0.03 -0.01 0.03 0.00 14 1 0.06 -0.17 -0.04 0.03 -0.03 0.06 0.02 -0.04 0.01 15 1 0.24 0.12 0.16 0.04 -0.01 -0.06 0.05 0.02 0.01 16 6 0.00 -0.01 -0.02 0.01 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 1 0.05 -0.01 -0.07 -0.01 0.00 0.02 0.00 0.00 0.00 19 1 -0.03 0.07 -0.03 0.00 -0.02 0.01 -0.01 0.00 0.00 20 6 -0.01 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 21 1 0.17 0.08 0.02 -0.11 0.02 -0.04 0.01 0.01 0.00 22 1 -0.10 -0.20 -0.01 -0.04 0.05 0.08 -0.01 -0.01 0.00 23 1 0.08 -0.02 0.25 0.02 -0.05 -0.05 0.01 -0.01 0.02 24 6 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 25 1 0.10 0.03 0.04 -0.03 -0.09 0.00 0.01 0.02 0.00 26 1 -0.10 0.16 0.08 0.02 -0.02 -0.06 -0.01 0.02 0.02 27 1 -0.17 -0.05 -0.03 0.00 0.00 0.07 -0.01 0.00 -0.02 28 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 29 1 -0.02 0.01 0.04 -0.13 0.04 0.11 -0.02 -0.12 -0.31 30 6 0.00 -0.01 0.00 0.00 -0.03 -0.01 0.00 0.00 0.04 31 1 0.00 -0.02 0.00 0.02 -0.02 -0.02 0.08 0.24 -0.18 32 8 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 33 6 0.00 -0.01 0.01 0.01 -0.02 0.04 -0.01 -0.02 0.01 34 8 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 36 11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.04 38 1 0.00 -0.01 0.00 0.03 0.06 -0.05 0.06 0.29 -0.21 39 1 0.00 0.00 0.00 -0.04 -0.03 -0.08 -0.07 -0.13 -0.33 40 8 0.00 0.01 0.00 -0.01 0.04 0.02 0.00 -0.01 0.00 41 1 0.13 -0.12 -0.11 0.56 -0.52 -0.47 -0.08 0.10 0.15 42 1 0.19 -0.33 0.07 -0.05 0.08 -0.01 0.00 -0.01 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 0.05 44 1 0.00 0.00 0.00 0.03 0.08 -0.06 0.10 0.31 -0.23 45 1 0.00 0.00 0.00 0.00 -0.05 -0.10 -0.06 -0.16 -0.36 46 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.02 47 1 0.00 0.00 0.00 0.02 -0.03 0.03 0.07 -0.05 0.12 48 1 0.00 0.00 0.00 0.00 -0.03 -0.08 -0.02 -0.09 -0.24 49 1 0.00 0.00 0.00 0.01 0.06 -0.04 0.08 0.19 -0.16 112 113 114 A A A Frequencies -- 1512.4002 1523.2975 1597.5239 Red. masses -- 1.0548 1.8563 8.6335 Frc consts -- 1.4216 2.5379 12.9816 IR Inten -- 24.7023 934.8552 428.4575 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 0.00 0.00 0.02 0.00 0.00 0.57 -0.10 0.00 2 6 -0.02 -0.01 -0.02 0.00 0.01 0.00 -0.02 0.01 0.05 3 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.01 -0.03 4 1 0.00 0.01 0.10 -0.07 -0.01 -0.02 0.07 0.02 0.03 5 1 0.03 0.08 -0.01 0.00 -0.05 0.00 -0.08 0.01 0.01 6 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 7 1 -0.18 -0.06 0.02 -0.01 -0.01 -0.02 0.01 0.01 0.00 8 6 -0.02 -0.01 -0.02 0.00 0.00 0.00 0.00 0.02 -0.02 9 1 0.10 -0.24 -0.03 -0.01 0.00 0.00 -0.05 0.01 0.00 10 1 0.31 0.19 0.18 0.01 0.01 0.00 -0.04 -0.08 0.03 11 1 -0.14 0.25 0.17 0.00 0.01 0.02 0.06 -0.09 0.06 12 6 -0.02 -0.01 -0.01 -0.01 0.01 0.00 0.01 -0.01 -0.01 13 1 -0.08 0.22 0.01 -0.05 -0.05 0.04 -0.05 0.04 0.03 14 1 0.12 -0.24 0.04 0.07 -0.09 0.08 0.01 0.03 0.03 15 1 0.34 0.12 0.10 0.12 -0.01 -0.09 -0.02 0.02 0.07 16 6 -0.01 0.00 0.02 0.00 0.00 0.00 -0.03 -0.01 -0.05 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.03 18 1 -0.01 -0.01 -0.05 0.00 0.00 0.01 0.06 0.00 -0.04 19 1 0.02 0.05 -0.01 -0.01 -0.01 0.00 -0.07 0.00 -0.01 20 6 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.02 0.02 21 1 0.09 -0.16 0.08 -0.01 0.01 0.00 -0.05 0.01 0.00 22 1 0.23 0.08 -0.21 -0.01 0.00 0.01 -0.04 -0.08 0.01 23 1 -0.13 0.13 -0.19 0.01 -0.01 0.00 0.05 -0.10 -0.02 24 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 25 1 -0.08 0.04 -0.04 0.00 -0.01 0.00 -0.05 0.02 -0.03 26 1 0.08 -0.13 -0.02 -0.01 0.02 0.00 0.00 0.02 -0.04 27 1 0.16 0.05 -0.02 -0.02 -0.01 0.01 -0.03 -0.02 -0.05 28 8 0.00 0.00 0.00 -0.02 0.00 0.00 -0.45 0.08 0.00 29 1 0.00 0.01 0.02 0.03 0.06 0.12 -0.09 0.13 0.20 30 6 0.00 0.00 0.00 0.02 0.01 -0.02 0.03 -0.01 -0.03 31 1 -0.01 -0.01 0.01 -0.15 -0.09 0.11 -0.18 -0.10 0.10 32 8 0.00 0.00 0.00 -0.01 0.04 -0.06 0.01 -0.01 0.01 33 6 0.00 0.00 0.00 -0.01 -0.17 0.15 0.01 0.03 -0.02 34 8 0.00 0.00 0.00 -0.01 0.05 -0.06 0.00 -0.01 0.01 35 8 0.00 0.00 0.00 0.02 0.05 -0.03 0.00 -0.01 0.00 36 11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 38 1 0.00 -0.01 0.01 0.01 -0.04 0.03 0.03 0.00 0.01 39 1 0.00 0.00 0.01 0.01 0.01 0.04 0.02 -0.01 0.00 40 8 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.01 0.01 0.00 41 1 -0.03 0.01 -0.05 0.26 -0.16 0.85 -0.46 0.03 -0.14 42 1 -0.10 0.17 -0.02 -0.01 0.01 0.00 0.02 -0.03 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 44 1 0.00 -0.01 0.00 0.00 -0.02 0.01 0.00 -0.01 0.00 45 1 0.00 0.00 0.01 0.01 0.01 0.02 0.00 0.01 0.01 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.01 -0.02 48 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 49 1 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.00 0.00 115 116 117 A A A Frequencies -- 2915.8023 2947.2754 2998.2254 Red. masses -- 1.0611 1.0949 1.0570 Frc consts -- 5.3153 5.6036 5.5984 IR Inten -- 214.4303 76.6417 2.0332 Atom AN X Y Z X Y Z X Y Z 1 7 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 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 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.10 -0.33 0.10 0.22 0.84 -0.33 0.00 0.00 0.00 30 6 -0.02 -0.02 -0.07 -0.02 -0.08 0.00 0.00 0.00 0.00 31 1 0.24 0.54 0.72 0.09 0.18 0.27 0.00 0.00 0.00 32 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.05 38 1 -0.01 -0.02 -0.03 -0.02 -0.04 -0.06 -0.13 -0.32 -0.41 39 1 0.00 -0.01 0.01 -0.03 -0.09 0.04 0.13 0.46 -0.17 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 -0.01 -0.02 0.01 0.01 0.01 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 44 1 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.12 0.28 0.36 45 1 0.00 0.01 0.00 0.00 -0.01 0.00 -0.11 -0.41 0.15 46 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.08 -0.01 -0.07 48 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.04 0.02 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 0.04 118 119 120 A A A Frequencies -- 3003.8397 3014.1266 3019.4124 Red. masses -- 1.0590 1.0355 1.1010 Frc consts -- 5.6301 5.5425 5.9139 IR Inten -- 140.0672 73.2887 0.1421 Atom AN X Y Z X Y Z X Y Z 1 7 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 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 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.01 -0.02 0.01 0.00 0.00 0.00 0.01 0.05 -0.02 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 31 1 0.01 0.01 0.02 0.00 0.00 0.00 0.01 0.02 0.03 32 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.01 -0.04 0.00 0.00 0.01 -0.01 -0.05 -0.01 38 1 0.12 0.29 0.37 -0.02 -0.05 -0.07 0.08 0.20 0.28 39 1 -0.11 -0.40 0.15 0.02 0.07 -0.03 0.10 0.37 -0.15 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 6 0.00 0.02 -0.05 0.00 0.00 0.00 0.02 0.07 0.02 44 1 0.13 0.30 0.40 0.01 0.01 0.02 -0.14 -0.32 -0.46 45 1 -0.13 -0.49 0.18 0.00 -0.02 0.01 -0.13 -0.51 0.21 46 6 0.00 0.00 0.01 0.04 -0.02 0.03 0.00 -0.01 0.00 47 1 0.02 0.00 -0.02 -0.39 0.03 0.34 -0.01 0.00 0.00 48 1 0.01 0.06 -0.02 0.13 0.54 -0.20 0.03 0.12 -0.05 49 1 -0.02 -0.03 -0.04 -0.16 -0.35 -0.46 0.03 0.07 0.10 121 122 123 A A A Frequencies -- 3035.7874 3037.9300 3041.9397 Red. masses -- 1.0601 1.0622 1.0608 Frc consts -- 5.7564 5.7761 5.7832 IR Inten -- 16.1282 20.8203 30.0429 Atom AN X Y Z X Y Z X Y Z 1 7 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 -0.02 -0.06 -0.03 0.00 0.00 0.00 -0.01 0.01 -0.01 4 1 -0.13 0.71 -0.13 0.01 -0.04 0.01 0.01 -0.06 0.01 5 1 0.34 -0.06 0.51 -0.05 0.01 -0.07 0.09 -0.01 0.12 6 6 0.00 0.02 0.00 0.00 0.02 0.00 0.06 -0.03 0.00 7 1 0.04 -0.14 0.03 0.06 -0.22 0.04 -0.19 0.71 -0.13 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 9 1 -0.01 0.00 -0.03 0.00 0.00 -0.01 0.03 0.01 0.07 10 1 -0.01 0.01 0.01 -0.01 0.01 0.01 0.05 -0.04 -0.04 11 1 0.02 0.01 0.00 0.01 0.01 0.00 -0.08 -0.04 0.00 12 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 13 1 -0.09 -0.02 -0.13 0.01 0.00 0.01 -0.05 -0.01 -0.07 14 1 0.10 0.05 -0.02 -0.01 0.00 0.00 0.06 0.03 -0.01 15 1 0.02 -0.11 0.05 0.00 0.01 -0.01 0.01 -0.06 0.03 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.01 -0.05 0.05 -0.01 0.00 0.02 18 1 -0.01 0.04 -0.01 -0.15 0.78 -0.16 -0.02 0.08 -0.01 19 1 0.00 0.00 -0.01 0.24 -0.21 -0.39 0.11 -0.09 -0.17 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.01 -0.01 0.01 0.05 0.01 -0.01 -0.05 22 1 -0.01 0.00 -0.01 -0.03 0.01 -0.02 0.04 -0.02 0.03 23 1 0.01 0.00 0.00 0.04 0.02 -0.01 -0.05 -0.02 0.01 24 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 25 1 0.00 0.00 0.00 -0.04 0.01 0.07 -0.02 0.01 0.04 26 1 0.00 0.00 0.00 0.05 0.04 0.00 0.03 0.02 0.00 27 1 0.00 0.00 0.00 0.02 -0.07 -0.01 0.01 -0.03 0.00 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 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 -0.06 -0.04 0.01 -0.02 -0.01 0.01 -0.46 -0.30 0.08 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 124 125 126 A A A Frequencies -- 3042.8953 3045.2394 3049.5650 Red. masses -- 1.1055 1.0367 1.0361 Frc consts -- 6.0310 5.6641 5.6771 IR Inten -- 119.1257 25.8743 3.0409 Atom AN X Y Z X Y Z X Y Z 1 7 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 -0.01 -0.01 0.00 0.00 0.00 4 1 0.00 0.00 0.00 -0.03 0.15 -0.03 -0.01 0.04 -0.01 5 1 0.00 0.00 0.00 0.08 -0.01 0.11 0.02 0.00 0.03 6 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 -0.02 0.08 -0.01 -0.01 0.03 -0.01 8 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.02 -0.01 9 1 0.00 0.00 0.00 -0.07 -0.03 -0.19 0.10 0.04 0.25 10 1 0.00 0.00 0.00 -0.08 0.06 0.06 0.13 -0.11 -0.11 11 1 0.00 0.00 0.00 0.17 0.09 -0.01 -0.25 -0.13 0.01 12 6 0.00 0.00 0.00 0.02 -0.02 -0.03 0.00 -0.01 -0.01 13 1 0.00 0.00 0.00 0.33 0.07 0.50 0.07 0.02 0.11 14 1 0.00 0.00 0.00 -0.42 -0.22 0.11 -0.10 -0.05 0.03 15 1 0.00 0.00 0.00 -0.09 0.43 -0.20 -0.02 0.10 -0.05 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 19 1 0.00 0.00 0.00 0.01 -0.01 -0.02 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 21 1 0.00 0.00 0.00 0.01 -0.01 -0.05 -0.12 0.12 0.45 22 1 0.00 0.00 0.00 0.03 -0.01 0.03 -0.21 0.09 -0.19 23 1 0.00 0.00 0.00 -0.05 -0.02 0.01 0.39 0.20 -0.11 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.02 25 1 0.00 0.00 0.00 -0.01 0.00 0.02 0.16 -0.04 -0.27 26 1 0.00 0.00 0.00 0.02 0.01 0.00 -0.23 -0.15 0.00 27 1 0.00 0.00 0.00 0.00 -0.02 0.00 -0.05 0.22 0.02 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.02 0.08 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.02 0.04 0.06 0.00 0.00 0.00 0.00 0.00 0.00 32 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 -0.02 -0.07 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.13 0.32 0.44 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.15 0.53 -0.22 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 -0.09 -0.06 0.02 -0.04 -0.03 0.01 43 6 -0.01 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.08 0.20 0.28 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.09 0.32 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 -0.04 -0.15 0.06 0.00 0.00 0.00 0.00 0.00 0.00 49 1 -0.04 -0.09 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 127 128 129 A A A Frequencies -- 3052.1150 3054.9819 3073.4218 Red. masses -- 1.0372 1.0381 1.1026 Frc consts -- 5.6925 5.7082 6.1365 IR Inten -- 54.1777 39.7814 116.9546 Atom AN X Y Z X Y Z X Y Z 1 7 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.01 0.08 -0.01 0.01 -0.05 0.01 0.00 0.00 0.00 5 1 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 0.02 -0.08 0.01 -0.02 0.08 -0.01 0.00 0.00 0.00 8 6 0.00 0.03 -0.03 0.00 -0.01 0.01 0.00 0.00 0.00 9 1 0.17 0.06 0.45 -0.09 -0.03 -0.23 0.00 0.00 0.00 10 1 0.19 -0.16 -0.16 -0.09 0.07 0.07 0.00 0.00 0.00 11 1 -0.42 -0.22 0.02 0.22 0.11 -0.01 0.00 0.00 0.00 12 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.07 0.01 0.11 -0.03 -0.01 -0.04 0.00 0.00 0.00 14 1 -0.10 -0.05 0.03 0.04 0.02 -0.01 0.00 0.00 0.00 15 1 -0.02 0.11 -0.05 0.01 -0.05 0.02 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 0.01 0.00 0.00 0.00 0.00 18 1 0.01 -0.06 0.01 0.02 -0.13 0.03 0.00 0.00 0.00 19 1 -0.02 0.02 0.03 -0.01 0.01 0.02 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.01 -0.03 -0.01 0.00 0.00 0.00 21 1 0.02 -0.02 -0.08 -0.11 0.11 0.41 0.00 0.00 0.00 22 1 0.01 0.00 0.01 -0.18 0.08 -0.16 0.00 0.00 0.00 23 1 -0.06 -0.03 0.02 0.36 0.18 -0.10 0.00 0.00 0.00 24 6 -0.01 0.00 -0.03 -0.01 0.00 -0.03 0.00 0.00 0.00 25 1 -0.20 0.05 0.34 -0.20 0.06 0.35 0.00 0.00 0.00 26 1 0.29 0.19 0.00 0.30 0.20 0.00 0.00 0.00 0.00 27 1 0.07 -0.29 -0.03 0.08 -0.30 -0.03 0.00 0.00 0.00 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 32 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.04 -0.06 39 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.06 0.03 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 0.07 0.04 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.01 44 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.11 -0.15 45 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.17 0.07 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.08 0.03 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 -0.01 48 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.14 -0.60 0.24 49 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.19 -0.38 -0.53 130 131 132 A A A Frequencies -- 3073.9011 3076.1801 3081.5665 Red. masses -- 1.0982 1.1013 1.1039 Frc consts -- 6.1139 6.1403 6.1763 IR Inten -- 33.9349 76.4335 29.9115 Atom AN X Y Z X Y Z X Y Z 1 7 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 -0.02 0.01 -0.03 0.00 0.00 0.00 -0.03 0.04 -0.04 4 1 0.02 -0.14 0.02 0.00 0.00 0.00 0.07 -0.43 0.07 5 1 0.20 -0.03 0.30 0.00 0.00 0.00 0.28 -0.04 0.42 6 6 -0.05 -0.06 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.11 0.36 -0.07 0.00 0.00 0.00 0.01 -0.03 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 10 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 14 1 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 15 1 0.00 0.02 -0.01 0.00 0.00 0.00 -0.01 0.03 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.01 0.01 0.02 0.00 0.00 0.00 0.03 -0.05 -0.03 18 1 0.00 -0.02 0.01 0.00 0.00 0.00 -0.07 0.37 -0.08 19 1 0.15 -0.12 -0.25 0.00 0.00 0.00 -0.30 0.24 0.49 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 22 1 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 26 1 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.00 27 1 -0.01 0.02 0.00 0.00 0.00 0.00 0.01 -0.04 0.00 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 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 0.65 0.39 -0.11 0.00 0.00 0.00 -0.04 -0.02 0.01 43 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 44 1 0.00 0.00 0.00 -0.02 -0.03 -0.05 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.02 0.07 -0.03 0.00 0.00 0.00 46 6 0.00 0.00 0.00 -0.05 -0.01 0.08 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.65 -0.06 -0.53 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.07 0.36 -0.12 0.00 0.00 0.00 49 1 0.00 0.00 0.00 -0.11 -0.20 -0.26 0.00 0.00 0.00 133 134 135 A A A Frequencies -- 3087.6051 3113.1187 3115.1959 Red. masses -- 1.1045 1.1024 1.1030 Frc consts -- 6.2037 6.2947 6.3064 IR Inten -- 41.3830 2.5781 6.1109 Atom AN X Y Z X Y Z X Y Z 1 7 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 0.03 -0.04 0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.08 0.43 -0.06 0.00 0.01 0.00 0.00 -0.01 0.00 5 1 -0.23 0.03 -0.35 -0.01 0.00 -0.01 0.01 0.00 0.01 6 6 -0.01 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.12 0.40 -0.07 0.00 0.01 0.00 0.00 -0.01 0.00 8 6 0.00 0.00 0.00 -0.05 -0.03 -0.04 0.00 0.00 0.00 9 1 -0.01 0.00 -0.02 0.17 0.06 0.46 0.00 0.00 -0.01 10 1 0.01 -0.01 -0.01 -0.05 0.03 0.02 -0.01 0.01 0.01 11 1 0.02 0.01 0.00 0.42 0.22 -0.03 -0.04 -0.02 0.00 12 6 0.00 0.00 0.00 0.05 0.00 0.03 -0.02 0.00 -0.01 13 1 0.01 0.00 0.02 -0.27 -0.06 -0.42 0.09 0.02 0.13 14 1 0.00 0.00 0.00 -0.36 -0.19 0.11 0.11 0.06 -0.03 15 1 0.01 -0.03 0.02 -0.03 0.20 -0.08 0.01 -0.06 0.03 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.02 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.07 0.37 -0.08 0.00 0.00 0.00 0.00 0.01 0.00 19 1 -0.22 0.18 0.37 0.00 0.00 0.00 -0.01 0.00 0.01 20 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.05 0.01 -0.07 21 1 0.00 0.00 0.01 -0.03 0.04 0.12 -0.16 0.17 0.60 22 1 0.01 0.00 0.01 0.02 -0.01 0.02 0.08 -0.03 0.05 23 1 0.02 0.01 -0.01 -0.10 -0.05 0.02 -0.54 -0.28 0.13 24 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.02 25 1 0.00 0.00 0.00 0.02 -0.01 -0.04 0.12 -0.04 -0.21 26 1 0.01 0.01 0.00 0.03 0.02 0.00 0.21 0.14 0.00 27 1 0.01 -0.03 0.00 0.00 -0.01 0.00 0.01 -0.05 0.00 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 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 0.23 0.14 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 136 137 138 A A A Frequencies -- 3117.8116 3121.8968 3138.4808 Red. masses -- 1.1018 1.1022 1.1055 Frc consts -- 6.3102 6.3293 6.4160 IR Inten -- 43.8509 34.6716 6.6258 Atom AN X Y Z X Y Z X Y Z 1 7 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 1 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 5 1 0.02 0.00 0.03 0.00 0.00 0.00 -0.01 0.00 -0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 8 6 -0.05 -0.03 -0.04 0.00 0.00 0.00 -0.01 0.00 0.01 9 1 0.18 0.06 0.49 -0.01 0.00 -0.02 -0.01 0.00 -0.02 10 1 -0.05 0.03 0.03 -0.01 0.01 0.01 0.07 -0.06 -0.06 11 1 0.42 0.22 -0.03 -0.03 -0.02 0.00 0.05 0.03 0.00 12 6 -0.05 0.00 -0.03 0.00 0.00 0.00 -0.02 -0.08 0.05 13 1 0.27 0.06 0.43 -0.01 0.00 -0.02 -0.08 -0.03 -0.11 14 1 0.33 0.18 -0.10 -0.01 -0.01 0.00 0.52 0.27 -0.14 15 1 0.03 -0.21 0.09 0.00 0.01 0.00 -0.15 0.69 -0.31 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 -0.02 0.01 0.03 0.00 0.00 0.00 20 6 -0.01 0.00 0.01 0.02 0.00 -0.03 0.01 0.00 0.00 21 1 0.01 -0.02 -0.06 -0.07 0.07 0.25 0.00 0.00 -0.01 22 1 0.00 0.00 0.00 0.05 -0.02 0.03 -0.05 0.02 -0.04 23 1 0.07 0.04 -0.02 -0.21 -0.11 0.05 -0.03 -0.01 0.01 24 6 0.01 0.00 0.00 0.07 0.01 -0.04 0.00 0.00 0.00 25 1 -0.03 0.01 0.05 -0.31 0.10 0.56 0.00 0.00 -0.01 26 1 -0.05 -0.03 0.00 -0.54 -0.37 -0.01 -0.01 -0.01 0.00 27 1 0.00 0.01 0.00 -0.01 0.10 0.00 0.01 -0.03 0.00 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 139 140 141 A A A Frequencies -- 3140.1949 3141.2554 3156.9274 Red. masses -- 1.1038 1.1023 1.0980 Frc consts -- 6.4128 6.4086 6.4476 IR Inten -- 12.8512 13.7015 44.7192 Atom AN X Y Z X Y Z X Y Z 1 7 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 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 -0.05 0.01 8 6 0.00 0.00 0.00 -0.05 0.02 0.04 -0.04 0.02 0.03 9 1 0.00 0.00 0.00 -0.07 -0.02 -0.15 -0.05 -0.01 -0.12 10 1 0.01 0.00 0.00 0.44 -0.38 -0.36 0.38 -0.32 -0.31 11 1 0.00 0.00 0.00 0.24 0.14 0.00 0.17 0.10 0.00 12 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.01 0.00 0.02 0.00 0.00 0.01 14 1 0.02 0.01 0.00 -0.07 -0.03 0.02 -0.01 0.00 0.00 15 1 0.00 0.02 -0.01 0.02 -0.11 0.05 0.00 -0.02 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 19 1 -0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.05 0.00 0.03 -0.06 0.01 -0.04 21 1 -0.01 0.01 0.02 0.04 -0.03 -0.11 -0.05 0.04 0.14 22 1 0.00 0.00 0.00 -0.40 0.18 -0.35 0.51 -0.22 0.45 23 1 0.00 0.00 0.00 -0.22 -0.12 0.07 0.21 0.11 -0.07 24 6 0.00 -0.09 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 25 1 -0.14 0.03 0.24 -0.01 0.00 0.01 0.01 0.00 -0.01 26 1 0.35 0.22 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 27 1 -0.22 0.83 0.07 0.00 0.01 0.00 0.00 -0.01 0.00 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 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 -0.01 -0.01 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 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 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 8 and mass 15.99491 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 8 and mass 15.99491 Atom 33 has atomic number 6 and mass 12.00000 Atom 34 has atomic number 8 and mass 15.99491 Atom 35 has atomic number 8 and mass 15.99491 Atom 36 has atomic number 11 and mass 22.98977 Atom 37 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 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 6 and mass 12.00000 Atom 47 has atomic number 1 and mass 1.00783 Atom 48 has atomic number 1 and mass 1.00783 Atom 49 has atomic number 1 and mass 1.00783 Molecular mass: 313.18652 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 6635.668339453.90533********** X 0.83937 0.53597 -0.09057 Y -0.54351 0.82988 -0.12608 Z 0.00759 0.15505 0.98788 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01305 0.00916 0.00664 Rotational constants (GHZ): 0.27198 0.19090 0.13833 1 imaginary frequencies ignored. Zero-point vibrational energy 1078760.8 (Joules/Mol) 257.83001 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 30.26 38.91 43.11 62.07 74.09 (Kelvin) 84.34 90.97 113.07 129.59 144.05 147.19 157.44 166.77 169.86 232.17 250.53 280.18 296.57 318.77 346.73 361.29 363.18 384.45 395.94 397.81 406.81 423.68 434.54 466.53 494.86 557.75 563.52 569.33 597.42 642.08 664.61 669.93 700.72 768.91 797.46 890.51 972.54 984.31 1063.52 1078.63 1104.75 1134.91 1159.39 1215.65 1251.19 1270.81 1300.91 1303.31 1360.82 1364.51 1365.82 1376.45 1398.90 1414.39 1434.25 1474.45 1481.70 1506.02 1511.50 1541.28 1543.61 1563.21 1607.33 1618.91 1633.11 1676.27 1689.16 1760.79 1777.73 1795.56 1796.39 1805.11 1813.20 1847.36 1890.79 1895.73 1896.24 1967.49 1977.16 1991.82 1997.33 2007.22 2012.21 2013.47 2021.71 2024.85 2038.21 2049.76 2053.22 2115.32 2115.85 2124.51 2127.06 2130.82 2133.55 2139.59 2142.11 2143.19 2147.01 2150.12 2157.32 2159.20 2163.48 2164.28 2165.38 2176.00 2191.68 2298.48 4195.18 4240.47 4313.77 4321.85 4336.65 4344.26 4367.82 4370.90 4376.67 4378.04 4381.41 4387.64 4391.31 4395.43 4421.96 4422.65 4425.93 4433.68 4442.37 4479.08 4482.07 4485.83 4491.71 4515.57 4518.03 4519.56 4542.11 Zero-point correction= 0.410878 (Hartree/Particle) Thermal correction to Energy= 0.437228 Thermal correction to Enthalpy= 0.438172 Thermal correction to Gibbs Free Energy= 0.352365 Sum of electronic and zero-point Energies= -1143.447599 Sum of electronic and thermal Energies= -1143.421250 Sum of electronic and thermal Enthalpies= -1143.420306 Sum of electronic and thermal Free Energies= -1143.506113 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 274.364 94.587 180.596 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.121 Rotational 0.889 2.981 35.058 Vibrational 272.587 88.626 102.417 Vibration 1 0.593 1.986 6.535 Vibration 2 0.593 1.984 6.035 Vibration 3 0.594 1.984 5.832 Vibration 4 0.595 1.980 5.109 Vibration 5 0.596 1.977 4.759 Vibration 6 0.596 1.974 4.503 Vibration 7 0.597 1.972 4.354 Vibration 8 0.600 1.964 3.926 Vibration 9 0.602 1.956 3.659 Vibration 10 0.604 1.949 3.452 Vibration 11 0.604 1.947 3.410 Vibration 12 0.606 1.942 3.279 Vibration 13 0.608 1.936 3.167 Vibration 14 0.608 1.934 3.132 Vibration 15 0.622 1.890 2.534 Vibration 16 0.627 1.874 2.390 Vibration 17 0.635 1.847 2.182 Vibration 18 0.641 1.831 2.078 Vibration 19 0.648 1.808 1.946 Vibration 20 0.658 1.778 1.796 Vibration 21 0.663 1.761 1.723 Vibration 22 0.664 1.759 1.714 Vibration 23 0.672 1.733 1.614 Vibration 24 0.677 1.719 1.563 Vibration 25 0.678 1.717 1.555 Vibration 26 0.682 1.706 1.517 Vibration 27 0.689 1.684 1.448 Vibration 28 0.694 1.670 1.406 Vibration 29 0.709 1.627 1.289 Vibration 30 0.723 1.588 1.194 Vibration 31 0.756 1.497 1.009 Vibration 32 0.759 1.488 0.994 Vibration 33 0.762 1.479 0.979 Vibration 34 0.779 1.437 0.908 Vibration 35 0.806 1.369 0.807 Vibration 36 0.820 1.335 0.761 Vibration 37 0.823 1.326 0.750 Vibration 38 0.843 1.279 0.691 Vibration 39 0.889 1.174 0.577 Vibration 40 0.910 1.130 0.535 Vibration 41 0.979 0.992 0.418 Q Log10(Q) Ln(Q) Total Bot 0.839253-162 -162.076107 -373.194028 Total V=0 0.821065D+27 26.914377 61.972644 Vib (Bot) 0.376172-177 -177.424613 -408.535269 Vib (Bot) 1 0.984967D+01 0.993422 2.287438 Vib (Bot) 2 0.765640D+01 0.884025 2.035542 Vib (Bot) 3 0.690966D+01 0.839456 1.932920 Vib (Bot) 4 0.479494D+01 0.680783 1.567561 Vib (Bot) 5 0.401369D+01 0.603543 1.389710 Vib (Bot) 6 0.352343D+01 0.546966 1.259435 Vib (Bot) 7 0.326471D+01 0.513845 1.183171 Vib (Bot) 8 0.262113D+01 0.418489 0.963606 Vib (Bot) 9 0.228272D+01 0.358453 0.825368 Vib (Bot) 10 0.204982D+01 0.311716 0.717753 Vib (Bot) 11 0.200517D+01 0.302150 0.695726 Vib (Bot) 12 0.187194D+01 0.272293 0.626978 Vib (Bot) 13 0.176470D+01 0.246671 0.567980 Vib (Bot) 14 0.173172D+01 0.238477 0.549113 Vib (Bot) 15 0.125229D+01 0.097706 0.224977 Vib (Bot) 16 0.115577D+01 0.062870 0.144764 Vib (Bot) 17 0.102598D+01 0.011138 0.025645 Vib (Bot) 18 0.965051D+00 -0.015450 -0.035575 Vib (Bot) 19 0.892194D+00 -0.049541 -0.114072 Vib (Bot) 20 0.813269D+00 -0.089766 -0.206693 Vib (Bot) 21 0.776830D+00 -0.109674 -0.252534 Vib (Bot) 22 0.772302D+00 -0.112213 -0.258379 Vib (Bot) 23 0.724284D+00 -0.140091 -0.322572 Vib (Bot) 24 0.700414D+00 -0.154645 -0.356084 Vib (Bot) 25 0.696637D+00 -0.156994 -0.361491 Vib (Bot) 26 0.678985D+00 -0.168140 -0.387156 Vib (Bot) 27 0.647810D+00 -0.188553 -0.434158 Vib (Bot) 28 0.628955D+00 -0.201381 -0.463696 Vib (Bot) 29 0.578260D+00 -0.237877 -0.547732 Vib (Bot) 30 0.538520D+00 -0.268798 -0.618930 Vib (Bot) 31 0.463896D+00 -0.333579 -0.768094 Vib (Bot) 32 0.457829D+00 -0.339297 -0.781260 Vib (Bot) 33 0.451835D+00 -0.345020 -0.794439 Vib (Bot) 34 0.424411D+00 -0.372214 -0.857054 Vib (Bot) 35 0.385433D+00 -0.414051 -0.953389 Vib (Bot) 36 0.367628D+00 -0.434592 -1.000684 Vib (Bot) 37 0.363586D+00 -0.439392 -1.011738 Vib (Bot) 38 0.341329D+00 -0.466827 -1.074909 Vib (Bot) 39 0.298023D+00 -0.525750 -1.210584 Vib (Bot) 40 0.281979D+00 -0.549783 -1.265922 Vib (Bot) 41 0.236544D+00 -0.626087 -1.441619 Vib (V=0) 0.368020D+12 11.565871 26.631403 Vib (V=0) 1 0.103624D+02 1.015459 2.338180 Vib (V=0) 2 0.817271D+01 0.912366 2.100800 Vib (V=0) 3 0.742772D+01 0.870856 2.005219 Vib (V=0) 4 0.532094D+01 0.725988 1.671649 Vib (V=0) 5 0.454471D+01 0.657506 1.513964 Vib (V=0) 6 0.405873D+01 0.608390 1.400870 Vib (V=0) 7 0.380278D+01 0.580101 1.335732 Vib (V=0) 8 0.316839D+01 0.500839 1.153225 Vib (V=0) 9 0.283684D+01 0.452835 1.042690 Vib (V=0) 10 0.260992D+01 0.416628 0.959320 Vib (V=0) 11 0.256656D+01 0.409352 0.942568 Vib (V=0) 12 0.243757D+01 0.386957 0.891001 Vib (V=0) 13 0.233417D+01 0.368132 0.847654 Vib (V=0) 14 0.230245D+01 0.362191 0.833976 Vib (V=0) 15 0.184842D+01 0.266801 0.614332 Vib (V=0) 16 0.175928D+01 0.245336 0.564907 Vib (V=0) 17 0.164133D+01 0.215195 0.495505 Vib (V=0) 18 0.158689D+01 0.200546 0.461774 Vib (V=0) 19 0.152275D+01 0.182627 0.420515 Vib (V=0) 20 0.145468D+01 0.162766 0.374783 Vib (V=0) 21 0.142383D+01 0.153459 0.353351 Vib (V=0) 22 0.142003D+01 0.152297 0.350676 Vib (V=0) 23 0.138011D+01 0.139913 0.322161 Vib (V=0) 24 0.136057D+01 0.133721 0.307903 Vib (V=0) 25 0.135750D+01 0.132739 0.305643 Vib (V=0) 26 0.134322D+01 0.128147 0.295070 Vib (V=0) 27 0.131833D+01 0.120023 0.276363 Vib (V=0) 28 0.130348D+01 0.115105 0.265039 Vib (V=0) 29 0.126445D+01 0.101902 0.234637 Vib (V=0) 30 0.123485D+01 0.091614 0.210949 Vib (V=0) 31 0.118206D+01 0.072638 0.167255 Vib (V=0) 32 0.117794D+01 0.071124 0.163770 Vib (V=0) 33 0.117391D+01 0.069635 0.160340 Vib (V=0) 34 0.115584D+01 0.062897 0.144826 Vib (V=0) 35 0.113131D+01 0.053583 0.123380 Vib (V=0) 36 0.112060D+01 0.049452 0.113868 Vib (V=0) 37 0.111822D+01 0.048527 0.111737 Vib (V=0) 38 0.110540D+01 0.043518 0.100205 Vib (V=0) 39 0.108208D+01 0.034260 0.078886 Vib (V=0) 40 0.107403D+01 0.031017 0.071419 Vib (V=0) 41 0.105313D+01 0.022482 0.051767 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.217851D+09 8.338160 19.199322 Rotational 0.102411D+08 7.010346 16.141919 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000113 0.000000305 -0.000000775 2 6 0.000000719 0.000000002 -0.000000982 3 6 0.000000789 0.000000392 -0.000001234 4 1 0.000000097 0.000000513 -0.000001037 5 1 0.000001008 0.000000356 -0.000001671 6 6 0.000000356 0.000001045 -0.000001873 7 1 0.000000458 0.000000922 -0.000002167 8 6 0.000001476 -0.000000121 -0.000001492 9 1 0.000001959 -0.000000305 -0.000001604 10 1 0.000001521 0.000000245 -0.000002163 11 1 0.000001646 -0.000000322 -0.000001145 12 6 0.000001070 -0.000000448 -0.000000408 13 1 0.000001396 -0.000000476 -0.000000645 14 1 0.000001516 -0.000000862 -0.000000094 15 1 0.000000519 -0.000000687 0.000000161 16 6 0.000000032 0.000000868 -0.000000916 17 6 -0.000000592 0.000001090 -0.000001717 18 1 -0.000000676 0.000001075 -0.000001106 19 1 -0.000000625 0.000001475 -0.000001787 20 6 0.000000159 0.000000799 -0.000001517 21 1 -0.000000128 0.000001142 -0.000001812 22 1 0.000000694 0.000000892 -0.000002015 23 1 0.000000468 0.000000476 -0.000001317 24 6 -0.000000723 0.000000799 -0.000000688 25 1 -0.000000991 0.000001314 -0.000000859 26 1 -0.000000449 0.000000497 -0.000000487 27 1 -0.000000967 0.000000406 -0.000000254 28 8 -0.000000094 -0.000000063 0.000000136 29 1 0.000000431 -0.000001156 0.000000555 30 6 -0.000000372 0.000000037 0.000001035 31 1 -0.000000141 -0.000001021 0.000001827 32 8 -0.000000849 -0.000000233 0.000000263 33 6 -0.000001460 0.000000660 0.000001028 34 8 -0.000000241 0.000000136 0.000000018 35 8 -0.000001012 0.000000653 0.000000395 36 11 -0.000000530 0.000000422 -0.000000271 37 6 -0.000002332 -0.000000506 0.000001538 38 1 -0.000000057 -0.000001081 0.000002212 39 1 -0.000000668 -0.000000689 0.000002178 40 8 -0.000000567 -0.000000032 0.000000323 41 1 -0.000000680 0.000000594 0.000001594 42 1 -0.000000037 0.000001264 -0.000002073 43 6 0.000001366 -0.000002363 0.000004793 44 1 -0.000000545 -0.000001374 0.000001793 45 1 -0.000000054 -0.000001019 0.000001639 46 6 -0.000001420 -0.000000815 0.000001934 47 1 -0.000000122 -0.000001971 0.000003515 48 1 -0.000001009 -0.000001603 0.000003625 49 1 -0.000000451 -0.000001232 0.000003543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004793 RMS 0.000001234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002466 RMS 0.000000573 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.02155 0.00103 0.00138 0.00177 0.00195 Eigenvalues --- 0.00219 0.00231 0.00248 0.00278 0.00300 Eigenvalues --- 0.00332 0.00360 0.00420 0.00434 0.00540 Eigenvalues --- 0.00568 0.00629 0.00810 0.01045 0.01497 Eigenvalues --- 0.01539 0.01554 0.01836 0.02215 0.02332 Eigenvalues --- 0.03190 0.03276 0.03638 0.03697 0.03781 Eigenvalues --- 0.03797 0.03891 0.03911 0.03970 0.03995 Eigenvalues --- 0.04253 0.04302 0.04444 0.04464 0.04497 Eigenvalues --- 0.04511 0.04552 0.04585 0.04662 0.04694 Eigenvalues --- 0.04742 0.04804 0.04929 0.05545 0.05682 Eigenvalues --- 0.05835 0.06426 0.06655 0.06684 0.07066 Eigenvalues --- 0.07096 0.07168 0.07394 0.07835 0.08224 Eigenvalues --- 0.08607 0.08708 0.09780 0.09906 0.10457 Eigenvalues --- 0.10749 0.11691 0.11797 0.11982 0.11998 Eigenvalues --- 0.12538 0.12640 0.13433 0.13474 0.13829 Eigenvalues --- 0.14012 0.14310 0.14625 0.14900 0.15182 Eigenvalues --- 0.15209 0.15393 0.15689 0.15710 0.16231 Eigenvalues --- 0.16812 0.17010 0.17170 0.17476 0.18456 Eigenvalues --- 0.20041 0.21314 0.22621 0.22773 0.23489 Eigenvalues --- 0.25261 0.26064 0.26115 0.26248 0.26661 Eigenvalues --- 0.26803 0.26956 0.27958 0.28690 0.29177 Eigenvalues --- 0.29995 0.30149 0.30299 0.30557 0.31831 Eigenvalues --- 0.31872 0.32042 0.32782 0.32796 0.32818 Eigenvalues --- 0.32910 0.32956 0.33067 0.33196 0.33567 Eigenvalues --- 0.33621 0.33651 0.33692 0.33784 0.33866 Eigenvalues --- 0.33922 0.33976 0.33979 0.34128 0.34191 Eigenvalues --- 0.34364 0.34726 0.34893 0.35561 0.36818 Eigenvalues --- 0.38228 0.39391 0.40958 0.46763 0.63622 Eigenvalues --- 0.762671000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R51 R42 R36 R35 R41 1 0.68958 -0.65182 -0.19431 -0.11395 0.07514 A64 A75 R21 A67 A66 1 -0.07507 0.07163 -0.05985 0.05978 -0.04894 Angle between quadratic step and forces= 79.03 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017127 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90855 0.00000 0.00000 0.00000 0.00000 2.90856 R2 2.90645 0.00000 0.00000 0.00000 0.00000 2.90646 R3 2.27102 0.00000 0.00000 0.00000 0.00000 2.27102 R4 2.91727 0.00000 0.00000 0.00000 0.00000 2.91727 R5 2.91776 0.00000 0.00000 0.00000 0.00000 2.91776 R6 2.88882 0.00000 0.00000 0.00000 0.00000 2.88882 R7 2.06783 0.00000 0.00000 0.00000 0.00000 2.06783 R8 2.06654 0.00000 0.00000 0.00000 0.00000 2.06655 R9 2.88732 0.00000 0.00000 0.00000 0.00000 2.88732 R10 4.73829 0.00000 0.00000 -0.00016 -0.00016 4.73813 R11 2.06692 0.00000 0.00000 0.00000 0.00000 2.06692 R12 2.88765 0.00000 0.00000 0.00000 0.00000 2.88765 R13 2.06560 0.00000 0.00000 0.00000 0.00000 2.06560 R14 2.06346 0.00000 0.00000 0.00000 0.00000 2.06346 R15 2.05551 0.00000 0.00000 0.00000 0.00000 2.05551 R16 2.06278 0.00000 0.00000 0.00000 0.00000 2.06278 R17 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R18 2.06026 0.00000 0.00000 0.00000 0.00000 2.06026 R19 2.05995 0.00000 0.00000 0.00000 0.00000 2.05995 R20 4.56223 0.00000 0.00000 0.00014 0.00014 4.56237 R21 5.54048 0.00000 0.00000 0.00005 0.00005 5.54053 R22 2.91724 0.00000 0.00000 0.00000 0.00000 2.91725 R23 2.91562 0.00000 0.00000 0.00000 0.00000 2.91562 R24 2.89121 0.00000 0.00000 0.00000 0.00000 2.89121 R25 2.06841 0.00000 0.00000 0.00000 0.00000 2.06841 R26 2.06580 0.00000 0.00000 0.00000 0.00000 2.06580 R27 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R28 2.05499 0.00000 0.00000 0.00000 0.00000 2.05498 R29 2.06254 0.00000 0.00000 0.00000 0.00000 2.06254 R30 2.06315 0.00000 0.00000 0.00000 0.00000 2.06315 R31 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R32 2.05884 0.00000 0.00000 0.00000 0.00000 2.05884 R33 4.92507 0.00000 0.00000 -0.00016 -0.00016 4.92491 R34 4.86212 0.00000 0.00000 0.00003 0.00003 4.86215 R35 5.52875 0.00000 0.00000 0.00001 0.00001 5.52876 R36 4.32834 0.00000 0.00000 0.00002 0.00002 4.32837 R37 2.08276 0.00000 0.00000 0.00000 0.00000 2.08276 R38 2.08704 0.00000 0.00000 0.00000 0.00000 2.08704 R39 2.90493 0.00000 0.00000 0.00000 0.00000 2.90493 R40 2.64588 0.00000 0.00000 0.00000 0.00000 2.64588 R41 2.50717 0.00000 0.00000 0.00000 0.00000 2.50716 R42 2.26244 0.00000 0.00000 0.00001 0.00001 2.26244 R43 2.41519 0.00000 0.00000 0.00000 0.00000 2.41519 R44 2.41523 0.00000 0.00000 0.00000 0.00000 2.41523 R45 5.04522 0.00000 0.00000 -0.00001 -0.00001 5.04521 R46 4.40544 0.00000 0.00000 0.00000 0.00000 4.40545 R47 4.42425 0.00000 0.00000 -0.00001 -0.00001 4.42424 R48 2.07351 0.00000 0.00000 0.00000 0.00000 2.07351 R49 2.07313 0.00000 0.00000 0.00000 0.00000 2.07313 R50 2.89658 0.00000 0.00000 0.00000 0.00000 2.89658 R51 2.30774 0.00000 0.00000 -0.00001 -0.00001 2.30774 R52 2.07301 0.00000 0.00000 0.00000 0.00000 2.07300 R53 2.07310 0.00000 0.00000 0.00000 0.00000 2.07309 R54 2.89509 0.00000 0.00000 0.00000 0.00000 2.89510 R55 2.06732 0.00000 0.00000 0.00000 0.00000 2.06732 R56 2.06879 0.00000 0.00000 0.00000 0.00000 2.06879 R57 2.06887 0.00000 0.00000 0.00000 0.00000 2.06886 A1 2.15160 0.00000 0.00000 -0.00001 -0.00001 2.15159 A2 2.06938 0.00000 0.00000 0.00001 0.00001 2.06939 A3 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 A4 1.89307 0.00000 0.00000 -0.00001 -0.00001 1.89306 A5 1.87416 0.00000 0.00000 0.00001 0.00001 1.87417 A6 1.88248 0.00000 0.00000 0.00000 0.00000 1.88249 A7 1.96273 0.00000 0.00000 0.00000 0.00000 1.96273 A8 1.92989 0.00000 0.00000 0.00000 0.00000 1.92989 A9 1.91875 0.00000 0.00000 0.00000 0.00000 1.91875 A10 1.88114 0.00000 0.00000 0.00000 0.00000 1.88114 A11 1.86207 0.00000 0.00000 0.00000 0.00000 1.86207 A12 1.99256 0.00000 0.00000 -0.00001 -0.00001 1.99255 A13 1.87232 0.00000 0.00000 0.00000 0.00000 1.87232 A14 1.91666 0.00000 0.00000 0.00001 0.00001 1.91667 A15 1.93425 0.00000 0.00000 0.00000 0.00000 1.93424 A16 1.94109 0.00000 0.00000 0.00000 0.00000 1.94109 A17 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0.00000 -0.00010 -0.00010 1.47475 D97 -0.05499 0.00000 0.00000 -0.00001 -0.00001 -0.05499 D98 3.08410 0.00000 0.00000 -0.00001 -0.00001 3.08408 D99 -2.96311 0.00000 0.00000 0.00011 0.00011 -2.96300 D100 1.00554 0.00000 0.00000 0.00001 0.00001 1.00555 D101 -1.01497 0.00000 0.00000 -0.00001 -0.00001 -1.01497 D102 3.13654 0.00000 0.00000 0.00000 0.00000 3.13654 D103 3.12470 0.00000 0.00000 0.00001 0.00001 3.12470 D104 1.10419 0.00000 0.00000 -0.00001 -0.00001 1.10418 D105 -1.02749 0.00000 0.00000 0.00000 0.00000 -1.02749 D106 -1.12011 0.00000 0.00000 0.00001 0.00001 -1.12010 D107 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D108 1.01089 0.00000 0.00000 0.00000 0.00000 1.01089 D109 -1.79069 0.00000 0.00000 -0.00011 -0.00011 -1.79080 D110 -3.14111 0.00000 0.00000 -0.00001 -0.00001 -3.14112 D111 -1.04493 0.00000 0.00000 -0.00001 -0.00001 -1.04494 D112 1.04533 0.00000 0.00000 -0.00001 -0.00001 1.04532 D113 -1.00961 0.00000 0.00000 -0.00001 -0.00001 -1.00962 D114 1.08657 0.00000 0.00000 -0.00001 -0.00001 1.08656 D115 -3.10635 0.00000 0.00000 -0.00001 -0.00001 -3.10637 D116 1.01117 0.00000 0.00000 -0.00001 -0.00001 1.01117 D117 3.10736 0.00000 0.00000 -0.00001 -0.00001 3.10735 D118 -1.08557 0.00000 0.00000 -0.00001 -0.00001 -1.08557 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000593 0.001800 YES RMS Displacement 0.000171 0.001200 YES Predicted change in Energy=-4.652865D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5391 -DE/DX = 0.0 ! ! R2 R(1,16) 1.538 -DE/DX = 0.0 ! ! R3 R(1,28) 1.2018 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5438 -DE/DX = 0.0 ! ! R5 R(2,8) 1.544 -DE/DX = 0.0 ! ! R6 R(2,12) 1.5287 -DE/DX = 0.0 ! ! R7 R(3,4) 1.0943 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0936 -DE/DX = 0.0 ! ! R9 R(3,6) 1.5279 -DE/DX = 0.0 ! ! R10 R(4,34) 2.5074 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0938 -DE/DX = 0.0 ! ! R12 R(6,17) 1.5281 -DE/DX = 0.0 ! ! R13 R(6,42) 1.0931 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0919 -DE/DX = 0.0 ! ! R15 R(8,10) 1.0877 -DE/DX = 0.0 ! ! R16 R(8,11) 1.0916 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0924 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0902 -DE/DX = 0.0 ! ! R19 R(12,15) 1.0901 -DE/DX = 0.0 ! ! R20 R(15,34) 2.4142 -DE/DX = 0.0 ! ! R21 R(15,40) 2.9319 -DE/DX = 0.0 ! ! R22 R(16,17) 1.5437 -DE/DX = 0.0 ! ! R23 R(16,20) 1.5429 -DE/DX = 0.0 ! ! R24 R(16,24) 1.53 -DE/DX = 0.0 ! ! R25 R(17,18) 1.0946 -DE/DX = 0.0 ! ! R26 R(17,19) 1.0932 -DE/DX = 0.0 ! ! R27 R(20,21) 1.092 -DE/DX = 0.0 ! ! R28 R(20,22) 1.0875 -DE/DX = 0.0 ! ! R29 R(20,23) 1.0914 -DE/DX = 0.0 ! ! R30 R(24,25) 1.0918 -DE/DX = 0.0 ! ! R31 R(24,26) 1.0905 -DE/DX = 0.0 ! ! R32 R(24,27) 1.0895 -DE/DX = 0.0 ! ! R33 R(27,40) 2.6062 -DE/DX = 0.0 ! ! R34 R(28,29) 2.5729 -DE/DX = 0.0 ! ! R35 R(28,30) 2.9257 -DE/DX = 0.0 ! ! R36 R(28,40) 2.2905 -DE/DX = 0.0 ! ! R37 R(29,30) 1.1022 -DE/DX = 0.0 ! ! R38 R(30,31) 1.1044 -DE/DX = 0.0 ! ! R39 R(30,37) 1.5372 -DE/DX = 0.0 ! ! R40 R(30,40) 1.4001 -DE/DX = 0.0 ! ! R41 R(32,33) 1.3267 -DE/DX = 0.0 ! ! R42 R(32,41) 1.1972 -DE/DX = 0.0 ! ! R43 R(33,34) 1.2781 -DE/DX = 0.0 ! ! R44 R(33,35) 1.2781 -DE/DX = 0.0 ! ! R45 R(33,36) 2.6698 -DE/DX = 0.0 ! ! R46 R(34,36) 2.3313 -DE/DX = 0.0 ! ! R47 R(35,36) 2.3412 -DE/DX = 0.0 ! ! R48 R(37,38) 1.0973 -DE/DX = 0.0 ! ! R49 R(37,39) 1.0971 -DE/DX = 0.0 ! ! R50 R(37,43) 1.5328 -DE/DX = 0.0 ! ! R51 R(40,41) 1.2212 -DE/DX = 0.0 ! ! R52 R(43,44) 1.097 -DE/DX = 0.0 ! ! R53 R(43,45) 1.097 -DE/DX = 0.0 ! ! R54 R(43,46) 1.532 -DE/DX = 0.0 ! ! R55 R(46,47) 1.094 -DE/DX = 0.0 ! ! R56 R(46,48) 1.0948 -DE/DX = 0.0 ! ! R57 R(46,49) 1.0948 -DE/DX = 0.0 ! ! A1 A(2,1,16) 123.2777 -DE/DX = 0.0 ! ! A2 A(2,1,28) 118.567 -DE/DX = 0.0 ! ! A3 A(16,1,28) 118.148 -DE/DX = 0.0 ! ! A4 A(1,2,3) 108.4649 -DE/DX = 0.0 ! ! A5 A(1,2,8) 107.3813 -DE/DX = 0.0 ! ! A6 A(1,2,12) 107.8584 -DE/DX = 0.0 ! ! A7 A(3,2,8) 112.4561 -DE/DX = 0.0 ! ! A8 A(3,2,12) 110.5746 -DE/DX = 0.0 ! ! A9 A(8,2,12) 109.9365 -DE/DX = 0.0 ! ! A10 A(2,3,4) 107.7817 -DE/DX = 0.0 ! ! A11 A(2,3,5) 106.6885 -DE/DX = 0.0 ! ! A12 A(2,3,6) 114.1653 -DE/DX = 0.0 ! ! A13 A(4,3,5) 107.2762 -DE/DX = 0.0 ! ! A14 A(4,3,6) 109.8166 -DE/DX = 0.0 ! ! A15 A(5,3,6) 110.8241 -DE/DX = 0.0 ! ! A16 A(3,6,7) 111.2162 -DE/DX = 0.0 ! ! A17 A(3,6,17) 110.2653 -DE/DX = 0.0 ! ! A18 A(3,6,42) 109.1423 -DE/DX = 0.0 ! ! A19 A(7,6,17) 110.9437 -DE/DX = 0.0 ! ! A20 A(7,6,42) 106.1353 -DE/DX = 0.0 ! ! A21 A(17,6,42) 109.0186 -DE/DX = 0.0 ! ! A22 A(2,8,9) 107.0746 -DE/DX = 0.0 ! ! A23 A(2,8,10) 113.4407 -DE/DX = 0.0 ! ! A24 A(2,8,11) 111.126 -DE/DX = 0.0 ! ! A25 A(9,8,10) 107.8061 -DE/DX = 0.0 ! ! A26 A(9,8,11) 108.1299 -DE/DX = 0.0 ! ! A27 A(10,8,11) 109.0642 -DE/DX = 0.0 ! ! A28 A(2,12,13) 107.1645 -DE/DX = 0.0 ! ! A29 A(2,12,14) 111.8502 -DE/DX = 0.0 ! ! A30 A(2,12,15) 110.6943 -DE/DX = 0.0 ! ! A31 A(13,12,14) 108.1859 -DE/DX = 0.0 ! ! A32 A(13,12,15) 108.6348 -DE/DX = 0.0 ! ! A33 A(14,12,15) 110.1803 -DE/DX = 0.0 ! ! A34 A(1,16,17) 108.1771 -DE/DX = 0.0 ! ! A35 A(1,16,20) 108.0714 -DE/DX = 0.0 ! ! A36 A(1,16,24) 107.7218 -DE/DX = 0.0 ! ! A37 A(17,16,20) 112.335 -DE/DX = 0.0 ! ! A38 A(17,16,24) 110.7801 -DE/DX = 0.0 ! ! A39 A(20,16,24) 109.5998 -DE/DX = 0.0 ! ! A40 A(6,17,16) 114.1566 -DE/DX = 0.0 ! ! A41 A(6,17,18) 109.2781 -DE/DX = 0.0 ! ! A42 A(6,17,19) 111.057 -DE/DX = 0.0 ! ! A43 A(16,17,18) 108.3865 -DE/DX = 0.0 ! ! A44 A(16,17,19) 106.7705 -DE/DX = 0.0 ! ! A45 A(18,17,19) 106.9033 -DE/DX = 0.0 ! ! A46 A(16,20,21) 107.2174 -DE/DX = 0.0 ! ! A47 A(16,20,22) 113.3452 -DE/DX = 0.0 ! ! A48 A(16,20,23) 110.9882 -DE/DX = 0.0 ! ! A49 A(21,20,22) 107.8483 -DE/DX = 0.0 ! ! A50 A(21,20,23) 108.1388 -DE/DX = 0.0 ! ! A51 A(22,20,23) 109.1144 -DE/DX = 0.0 ! ! A52 A(16,24,25) 107.4984 -DE/DX = 0.0 ! ! A53 A(16,24,26) 111.7749 -DE/DX = 0.0 ! ! A54 A(16,24,27) 111.4313 -DE/DX = 0.0 ! ! A55 A(25,24,26) 108.2956 -DE/DX = 0.0 ! ! A56 A(25,24,27) 109.1865 -DE/DX = 0.0 ! ! A57 A(26,24,27) 108.5763 -DE/DX = 0.0 ! ! A58 A(29,30,31) 106.2864 -DE/DX = 0.0 ! ! A59 A(29,30,37) 108.2173 -DE/DX = 0.0 ! ! A60 A(29,30,40) 108.8676 -DE/DX = 0.0 ! ! A61 A(31,30,37) 108.8486 -DE/DX = 0.0 ! ! A62 A(31,30,40) 111.2724 -DE/DX = 0.0 ! ! A63 A(37,30,40) 113.0808 -DE/DX = 0.0 ! ! A64 A(33,32,41) 116.9713 -DE/DX = 0.0 ! ! A65 A(32,33,34) 119.8112 -DE/DX = 0.0 ! ! A66 A(32,33,35) 118.0896 -DE/DX = 0.0 ! ! A67 A(34,33,35) 122.099 -DE/DX = 0.0 ! ! A68 A(34,36,35) 57.2009 -DE/DX = 0.0 ! ! A69 A(30,37,38) 108.53 -DE/DX = 0.0 ! ! A70 A(30,37,39) 108.8973 -DE/DX = 0.0 ! ! A71 A(30,37,43) 113.2243 -DE/DX = 0.0 ! ! A72 A(38,37,39) 106.6486 -DE/DX = 0.0 ! ! A73 A(38,37,43) 109.7303 -DE/DX = 0.0 ! ! A74 A(39,37,43) 109.5921 -DE/DX = 0.0 ! ! A75 A(30,40,41) 112.9711 -DE/DX = 0.0 ! ! A76 A(32,41,40) 170.2684 -DE/DX = 0.0 ! ! A77 A(37,43,44) 109.3273 -DE/DX = 0.0 ! ! A78 A(37,43,45) 109.2629 -DE/DX = 0.0 ! ! A79 A(37,43,46) 113.242 -DE/DX = 0.0 ! ! A80 A(44,43,45) 106.1441 -DE/DX = 0.0 ! ! A81 A(44,43,46) 109.2761 -DE/DX = 0.0 ! ! A82 A(45,43,46) 109.3425 -DE/DX = 0.0 ! ! A83 A(43,46,47) 111.4343 -DE/DX = 0.0 ! ! A84 A(43,46,48) 111.0972 -DE/DX = 0.0 ! ! A85 A(43,46,49) 111.1283 -DE/DX = 0.0 ! ! A86 A(47,46,48) 107.6996 -DE/DX = 0.0 ! ! A87 A(47,46,49) 107.7082 -DE/DX = 0.0 ! ! A88 A(48,46,49) 107.5933 -DE/DX = 0.0 ! ! A89 L(32,33,36,41,-1) 180.6146 -DE/DX = 0.0 ! ! A90 L(32,33,36,41,-2) 179.2045 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 40.6111 -DE/DX = 0.0 ! ! D2 D(16,1,2,8) -81.1581 -DE/DX = 0.0 ! ! D3 D(16,1,2,12) 160.4023 -DE/DX = 0.0 ! ! D4 D(28,1,2,3) -138.3841 -DE/DX = 0.0 ! ! D5 D(28,1,2,8) 99.8467 -DE/DX = 0.0 ! ! D6 D(28,1,2,12) -18.593 -DE/DX = 0.0 ! ! D7 D(2,1,16,17) -40.9202 -DE/DX = 0.0 ! ! D8 D(2,1,16,20) 80.9417 -DE/DX = 0.0 ! ! D9 D(2,1,16,24) -160.7182 -DE/DX = 0.0 ! ! D10 D(28,1,16,17) 138.079 -DE/DX = 0.0 ! ! D11 D(28,1,16,20) -100.0592 -DE/DX = 0.0 ! ! D12 D(28,1,16,24) 18.281 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 75.245 -DE/DX = 0.0 ! ! D14 D(1,2,3,5) -169.8106 -DE/DX = 0.0 ! ! D15 D(1,2,3,6) -47.0388 -DE/DX = 0.0 ! ! D16 D(8,2,3,4) -166.1481 -DE/DX = 0.0 ! ! D17 D(8,2,3,5) -51.2037 -DE/DX = 0.0 ! ! D18 D(8,2,3,6) 71.5681 -DE/DX = 0.0 ! ! D19 D(12,2,3,4) -42.8334 -DE/DX = 0.0 ! ! D20 D(12,2,3,5) 72.111 -DE/DX = 0.0 ! ! D21 D(12,2,3,6) -165.1172 -DE/DX = 0.0 ! ! D22 D(1,2,8,9) -169.8266 -DE/DX = 0.0 ! ! D23 D(1,2,8,10) 71.3671 -DE/DX = 0.0 ! ! D24 D(1,2,8,11) -51.9444 -DE/DX = 0.0 ! ! D25 D(3,2,8,9) 70.9323 -DE/DX = 0.0 ! ! D26 D(3,2,8,10) -47.874 -DE/DX = 0.0 ! ! D27 D(3,2,8,11) -171.1855 -DE/DX = 0.0 ! ! D28 D(12,2,8,9) -52.7383 -DE/DX = 0.0 ! ! D29 D(12,2,8,10) -171.5446 -DE/DX = 0.0 ! ! D30 D(12,2,8,11) 65.1439 -DE/DX = 0.0 ! ! D31 D(1,2,12,13) -177.3129 -DE/DX = 0.0 ! ! D32 D(1,2,12,14) 64.2765 -DE/DX = 0.0 ! ! D33 D(1,2,12,15) -59.0072 -DE/DX = 0.0 ! ! D34 D(3,2,12,13) -58.8644 -DE/DX = 0.0 ! ! D35 D(3,2,12,14) -177.275 -DE/DX = 0.0 ! ! D36 D(3,2,12,15) 59.4412 -DE/DX = 0.0 ! ! D37 D(8,2,12,13) 65.897 -DE/DX = 0.0 ! ! D38 D(8,2,12,14) -52.5136 -DE/DX = 0.0 ! ! D39 D(8,2,12,15) -175.7974 -DE/DX = 0.0 ! ! D40 D(2,3,6,7) -65.0478 -DE/DX = 0.0 ! ! D41 D(2,3,6,17) 58.4616 -DE/DX = 0.0 ! ! D42 D(2,3,6,42) 178.1887 -DE/DX = 0.0 ! ! D43 D(4,3,6,7) 173.789 -DE/DX = 0.0 ! ! D44 D(4,3,6,17) -62.7016 -DE/DX = 0.0 ! ! D45 D(4,3,6,42) 57.0256 -DE/DX = 0.0 ! ! D46 D(5,3,6,7) 55.4433 -DE/DX = 0.0 ! ! D47 D(5,3,6,17) 178.9527 -DE/DX = 0.0 ! ! D48 D(5,3,6,42) -61.3201 -DE/DX = 0.0 ! ! D49 D(3,6,17,16) -58.9571 -DE/DX = 0.0 ! ! D50 D(3,6,17,18) 62.5838 -DE/DX = 0.0 ! ! D51 D(3,6,17,19) -179.7233 -DE/DX = 0.0 ! ! D52 D(7,6,17,16) 64.7104 -DE/DX = 0.0 ! ! D53 D(7,6,17,18) -173.7487 -DE/DX = 0.0 ! ! D54 D(7,6,17,19) -56.0558 -DE/DX = 0.0 ! ! D55 D(42,6,17,16) -178.7591 -DE/DX = 0.0 ! ! D56 D(42,6,17,18) -57.2182 -DE/DX = 0.0 ! ! D57 D(42,6,17,19) 60.4747 -DE/DX = 0.0 ! ! D58 D(1,16,17,6) 47.8027 -DE/DX = 0.0 ! ! D59 D(1,16,17,18) -74.2288 -DE/DX = 0.0 ! ! D60 D(1,16,17,19) 170.9253 -DE/DX = 0.0 ! ! D61 D(20,16,17,6) -71.3981 -DE/DX = 0.0 ! ! D62 D(20,16,17,18) 166.5704 -DE/DX = 0.0 ! ! D63 D(20,16,17,19) 51.7245 -DE/DX = 0.0 ! ! D64 D(24,16,17,6) 165.6599 -DE/DX = 0.0 ! ! D65 D(24,16,17,18) 43.6284 -DE/DX = 0.0 ! ! D66 D(24,16,17,19) -71.2175 -DE/DX = 0.0 ! ! D67 D(1,16,20,21) 168.8716 -DE/DX = 0.0 ! ! D68 D(1,16,20,22) -72.2313 -DE/DX = 0.0 ! ! D69 D(1,16,20,23) 50.9693 -DE/DX = 0.0 ! ! D70 D(17,16,20,21) -71.8657 -DE/DX = 0.0 ! ! D71 D(17,16,20,22) 47.0313 -DE/DX = 0.0 ! ! D72 D(17,16,20,23) 170.232 -DE/DX = 0.0 ! ! D73 D(24,16,20,21) 51.7377 -DE/DX = 0.0 ! ! D74 D(24,16,20,22) 170.6347 -DE/DX = 0.0 ! ! D75 D(24,16,20,23) -66.1646 -DE/DX = 0.0 ! ! D76 D(1,16,24,25) 172.0304 -DE/DX = 0.0 ! ! D77 D(1,16,24,26) -69.2595 -DE/DX = 0.0 ! ! D78 D(1,16,24,27) 52.4307 -DE/DX = 0.0 ! ! D79 D(17,16,24,25) 53.8958 -DE/DX = 0.0 ! ! D80 D(17,16,24,26) 172.606 -DE/DX = 0.0 ! ! D81 D(17,16,24,27) -65.7039 -DE/DX = 0.0 ! ! D82 D(20,16,24,25) -70.6164 -DE/DX = 0.0 ! ! D83 D(20,16,24,26) 48.0937 -DE/DX = 0.0 ! ! D84 D(20,16,24,27) 169.7839 -DE/DX = 0.0 ! ! D85 D(29,30,37,38) -64.1393 -DE/DX = 0.0 ! ! D86 D(29,30,37,39) -179.8686 -DE/DX = 0.0 ! ! D87 D(29,30,37,43) 57.9521 -DE/DX = 0.0 ! ! D88 D(31,30,37,38) -179.2468 -DE/DX = 0.0 ! ! D89 D(31,30,37,39) 65.0239 -DE/DX = 0.0 ! ! D90 D(31,30,37,43) -57.1554 -DE/DX = 0.0 ! ! D91 D(40,30,37,38) 56.5458 -DE/DX = 0.0 ! ! D92 D(40,30,37,39) -59.1835 -DE/DX = 0.0 ! ! D93 D(40,30,37,43) 178.6372 -DE/DX = 0.0 ! ! D94 D(29,30,40,41) -155.1824 -DE/DX = 0.0 ! ! D95 D(31,30,40,41) -38.3692 -DE/DX = 0.0 ! ! D96 D(37,30,40,41) 84.5028 -DE/DX = 0.0 ! ! D97 D(41,32,33,34) -3.1506 -DE/DX = 0.0 ! ! D98 D(41,32,33,35) 176.7057 -DE/DX = 0.0 ! ! D99 D(33,32,41,40) -169.774 -DE/DX = 0.0 ! ! D100 D(30,37,43,44) 57.6131 -DE/DX = 0.0 ! ! D101 D(30,37,43,45) -58.1534 -DE/DX = 0.0 ! ! D102 D(30,37,43,46) 179.7106 -DE/DX = 0.0 ! ! D103 D(38,37,43,44) 179.0319 -DE/DX = 0.0 ! ! D104 D(38,37,43,45) 63.2654 -DE/DX = 0.0 ! ! D105 D(38,37,43,46) -58.8706 -DE/DX = 0.0 ! ! D106 D(39,37,43,44) -64.1778 -DE/DX = 0.0 ! ! D107 D(39,37,43,45) -179.9443 -DE/DX = 0.0 ! ! D108 D(39,37,43,46) 57.9198 -DE/DX = 0.0 ! ! D109 D(30,40,41,32) -102.5989 -DE/DX = 0.0 ! ! D110 D(37,43,46,47) -179.9724 -DE/DX = 0.0 ! ! D111 D(37,43,46,48) -59.87 -DE/DX = 0.0 ! ! D112 D(37,43,46,49) 59.8932 -DE/DX = 0.0 ! ! D113 D(44,43,46,47) -57.8464 -DE/DX = 0.0 ! ! D114 D(44,43,46,48) 62.2561 -DE/DX = 0.0 ! ! D115 D(44,43,46,49) -177.9808 -DE/DX = 0.0 ! ! D116 D(45,43,46,47) 57.936 -DE/DX = 0.0 ! ! D117 D(45,43,46,48) 178.0384 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 17 hours 24 minutes 19.4 seconds. File lengths (MBytes): RWF= 1951 Int= 0 D2E= 0 Chk= 43 Scr= 1 Normal termination of Gaussian 09 at Sat Oct 31 17:21:59 2015.