Gaussian 16 GINC-PAUL30 MR11XIBY Title AS64L-G16RevC.02 20-Apr-2025 Gaussian 16 7-Dec-2021 AS64L-G16RevC.02 32 32 100 101 909 (5D, 7F) def2TZVPP 90 90 C1[X(C4H6B11F10I)] C1[X(C4H6B11F10I)] UM062X def2TZVPP FTS # opt=(ts,noeigentest,calcfc,maxstep=10) freq=noraman m062x/def2tzvpp pop=npa empiricaldispersion=gd3 scf=(maxconventionalcycles=150,xqc) guess=mix 483.8523019999998 -1 2 AuxInfo=1/0/N:17,15,12,21,1,6,10,2,5,7,3,8,4,9,20,31,29,32,28,30,27,26,23,25,24,11/E:(5,6,7,8,9)(10,11,12,13,14)(16,17,18,19,20)(21,22,23,24,25)/CRV:1.3,2.3,4.6,5.6,6.6,7.6,8.6,9.6,10.6,11.6,12.6,13.6,14.6,15.6,26.2/rA:32nB6B6B6B6B6B6B6B6B6B6I2CHHC3HC3HHB6C6HFFFFFFFFFF/rB:;s1;s3;s2s4;s1s2;s1s3s6;s2s6s7;s2s4s5s8;s1s3s4s5;;s11;s12;s12;s12;s15;s15;s17;s17;s3s4s7s8s9s11;s1s2s5s6s10;s21;s8;s9;s4;s3;s7;s2;s6;s5;s1;s10;/rC:-1.947,.1383,.0169;.2964,.9615,-1.5985;-.8682,-.8832,.984;.4388,-1.4739,-.0668;.169,-.8149,-1.6957;-1.0122,1.5498,-.5404;-.7426,.8876,1.0864;.6416,1.3958,.0907;1.3704,-.0652,-.6245;-1.2157,-1.3245,-.697;1.8193,-.538,3.0729;3.7246,.6712,2.4119;3.4678,.9863,1.4123;3.6751,1.4733,3.1385;4.8539,-.2354,2.5353;5.0324,-.8944,1.6921;5.6095,-.3287,3.6313;6.4238,-1.0367,3.6989;5.4323,.3105,4.4881;.7105,-.1016,1.0001;-1.2121,.1681,-1.5191;-1.8599,.2649,-2.3795;1.4002,2.6077,.3864;2.7811,-.1672,-.9864;1.0555,-2.7854,.1099;-1.3957,-1.6855,2.0838;-1.1613,1.6355,2.2683;.6917,1.7328,-2.7734;-1.6953,2.8041,-.8434;.4573,-1.5057,-2.9493;-3.3952,.2289,.179;-2.0624,-2.4357,-1.1212; /software/all/Gaussian/g16.C02/bin/g16 /software/all/Gaussian/g16.C02/bin/l1.exe "/work/mr11xiby-G16-13351201/Gau-2572874.inp" -scrdir="/work/mr11xiby-G16-13351201/" Mem=34GB CPU=2-4,8,10-11,29-107 Chk=/home/sc.uni-leipzig.de/mr11xiby/g16/chk/HCB11F10_Allyliodid_I_PRC_TS_M06.c # opt=(ts,noeigentest,calcfc,maxstep=10) freq=noraman m062x/def2tzvpp 1/5=1,8=10,10=4,11=1,18=20,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=44,7=202,11=2,25=1,30=1,71=2,74=-55,124=31,140=1/1,2,3 4/13=-1/1 5/5=2,8=3,13=1,38=5,85=150/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1,40=-1/1,7 7/10=1,25=1/1,2,3,16 1/5=1,8=10,10=4,11=1,18=20,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=44,7=202,11=2,25=1,30=1,71=1,74=-55,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,85=150/2,8 7//1,2,3,16 1/5=1,8=10,11=1,18=20,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1,40=-1/1,7 99/9=1/99 Title Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 15 15 17 17 21 3 6 7 10 21 31 5 6 8 9 21 28 4 7 10 20 26 5 9 10 20 25 9 10 21 30 7 8 21 29 8 20 27 9 20 23 20 24 21 32 12 20 13 14 15 16 17 18 19 22 1.7727 1.7824 1.7765 1.7844 1.7029 1.46 1.7837 1.7827 1.7779 1.7766 1.7063 1.46 1.778 1.7782 1.7723 1.7618 1.46 1.7778 1.7785 1.7768 1.7594 1.46 1.7756 1.7817 1.7044 1.46 1.7771 1.7769 1.705 1.46 1.7793 1.76 1.46 1.7825 1.7533 1.46 1.7539 1.46 1.704 1.46 2.3514 2.3909 1.079 1.0835 1.4534 1.085 1.3345 1.0812 1.0836 1.0814 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 3 3 3 6 6 7 7 7 10 21 5 5 5 6 6 8 8 9 9 21 1 1 1 4 4 7 7 10 10 20 3 3 3 5 5 9 9 10 10 20 2 2 2 4 4 9 9 9 10 21 1 1 1 2 2 7 7 8 8 21 1 1 1 3 3 3 6 6 8 20 2 2 2 6 6 6 7 7 9 20 2 2 2 4 4 5 5 5 8 20 1 1 1 3 3 3 4 4 5 21 12 11 11 11 13 13 14 12 12 16 15 15 18 3 3 3 4 4 4 7 7 8 9 1 1 1 2 2 5 5 6 6 10 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 12 12 12 12 12 12 15 15 15 17 17 17 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 6 21 31 10 31 10 21 31 31 31 6 8 28 9 28 21 28 21 28 28 4 20 26 7 26 10 26 20 26 26 5 9 25 20 25 10 25 20 25 25 4 10 30 21 30 10 21 30 30 30 2 8 29 7 29 21 29 21 29 29 8 20 27 6 8 27 20 27 27 27 7 20 23 9 20 23 9 23 23 23 4 20 24 8 24 8 20 24 24 24 4 5 32 5 21 32 21 32 32 32 20 13 14 15 14 15 15 16 17 17 18 19 19 8 9 11 7 8 11 9 11 11 11 2 5 22 10 22 6 22 10 22 22 107.9248 103.8576 125.3637 108.01 120.384 107.9853 104.0679 125.4101 120.1174 121.8103 107.9773 107.9969 120.1035 108.0064 120.1379 103.9483 125.6567 103.8979 125.6437 121.5018 108.4445 107.1379 120.5156 108.2372 121.8854 108.4475 121.961 107.1498 120.4544 124.1014 107.8659 107.8929 122.5085 106.8556 120.5276 108.0533 121.8822 107.0579 120.784 124.1976 107.9598 108.0442 120.2596 103.9906 125.5479 107.9634 104.0164 125.7413 119.9631 121.4589 108.0109 107.9658 119.9929 107.9978 120.2502 103.9593 125.5292 104.0497 125.7051 121.4859 108.1183 107.0501 120.5989 107.9178 107.8887 122.4476 106.848 120.443 121.992 124.3595 108.1095 106.9668 119.7409 108.0031 107.1498 118.922 107.9671 121.8698 123.3122 125.6916 108.241 106.9986 119.2487 108.0131 121.9071 108.1508 107.1911 118.3419 123.4872 126.277 107.9773 107.9576 120.1662 107.9423 103.8306 125.3637 104.053 125.3841 120.3646 121.8535 92.1859 102.5813 98.9294 106.5571 113.2131 116.4687 116.1221 116.1505 123.5957 120.1721 121.5752 121.0361 117.3875 109.8116 109.744 110.032 109.9125 110.2155 117.0619 110.1453 116.2957 128.5971 129.2253 115.5707 115.6644 117.433 115.5713 116.8046 115.5884 117.0364 115.6733 117.027 117.4517 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 6 6 6 21 21 21 31 31 31 3 3 3 10 10 10 31 31 31 10 10 10 21 21 21 31 31 31 6 6 6 7 7 7 31 31 31 3 3 3 7 7 7 31 31 31 6 6 6 8 8 8 28 28 28 5 5 5 9 9 9 28 28 28 5 5 5 21 21 21 28 28 28 6 6 6 21 21 21 28 28 28 8 8 8 9 9 9 28 28 28 1 1 1 7 7 7 26 26 26 4 4 4 10 10 10 26 26 26 7 7 7 20 20 20 26 26 26 1 1 1 10 10 10 26 26 26 3 3 3 20 20 20 25 25 25 3 3 3 10 10 10 25 25 25 9 9 9 20 20 20 25 25 25 5 5 5 10 10 10 25 25 25 10 10 10 21 21 21 30 30 30 2 2 2 9 9 9 30 30 30 4 4 4 9 9 9 30 30 30 2 2 2 21 21 21 29 29 29 1 1 1 21 21 21 29 29 29 7 7 7 8 8 8 29 29 29 1 1 1 3 3 3 27 27 27 1 1 1 6 6 6 27 27 27 6 6 6 7 7 7 23 23 23 2 2 2 6 6 6 23 23 23 2 2 2 5 5 5 24 24 24 3 3 3 4 4 4 32 32 32 20 20 20 12 12 12 12 12 11 11 13 13 14 14 12 12 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 21 21 21 21 21 21 21 21 21 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 21 21 21 21 21 21 21 21 21 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 20 20 20 20 20 20 20 20 20 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 20 20 20 20 20 20 20 20 20 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 21 21 21 21 21 21 21 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 21 21 21 21 21 21 21 21 21 8 8 8 8 8 8 8 8 8 20 20 20 20 20 20 20 20 20 9 9 9 9 9 9 9 9 9 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 12 12 12 20 20 20 20 20 15 15 15 15 15 15 17 17 17 17 4 20 26 4 20 26 4 20 26 2 8 29 2 8 29 2 8 29 8 20 27 8 20 27 8 20 27 4 5 32 4 5 32 4 5 32 2 5 22 2 5 22 2 5 22 4 10 30 4 10 30 4 10 30 1 7 29 1 7 29 1 7 29 7 20 23 7 20 23 7 20 23 4 20 24 4 20 24 4 20 24 1 10 22 1 10 22 1 10 22 5 9 25 5 9 25 5 9 25 6 8 27 6 8 27 6 8 27 5 21 32 5 21 32 5 21 32 8 9 11 8 9 11 8 9 11 2 21 30 2 21 30 2 21 30 2 8 24 2 8 24 2 8 24 1 21 32 1 21 32 1 21 32 7 8 11 7 8 11 7 8 11 8 20 24 8 20 24 8 20 24 1 3 32 1 3 32 1 3 32 1 6 22 1 6 22 1 6 22 3 20 27 3 20 27 3 20 27 9 20 23 9 20 23 9 20 23 5 10 22 5 10 22 5 10 22 2 9 23 2 9 23 2 9 23 4 9 11 4 9 11 4 9 11 4 5 24 4 5 24 4 5 24 3 4 11 3 4 11 3 4 11 3 7 11 3 7 11 3 7 11 2 6 22 2 6 22 2 6 22 13 14 15 3 4 7 8 9 16 17 16 17 16 17 18 19 18 19 -63.368 -0.4506 149.1811 -2.4113 60.506 -149.8623 144.8158 -152.2669 -2.6352 63.1801 -0.1773 -153.7564 0.0075 -63.3499 143.071 -143.338 153.3046 -0.2745 63.4137 0.8067 -149.3277 2.4846 -60.1223 149.7432 -145.1752 152.2179 2.0835 63.3104 -0.0533 -143.4709 -0.0285 -63.3922 153.1902 -153.2286 143.4077 -0.0099 -66.5851 4.3122 149.1596 -4.4215 66.4759 -148.6767 144.7109 -144.3918 0.4557 -63.3917 -0.074 142.8837 -0.0995 63.2182 -153.8241 153.643 -143.0393 -0.0816 0.041 63.3501 -142.91 -63.211 0.0981 153.8379 142.9912 -153.6996 0.0402 -63.3435 -0.3586 150.9026 -2.4677 60.5173 -148.2216 144.7586 -152.2565 -0.9953 63.2899 0.2957 -151.3854 2.3829 -60.6113 147.7076 -144.7367 152.2691 0.5879 4.4138 -66.5779 148.8997 66.6296 -4.3621 -148.8845 -144.531 144.4773 -0.0451 -0.0088 63.2773 -146.9664 -63.623 -0.3369 149.4194 146.9072 -149.8067 -0.0504 63.5903 0.2464 -149.6275 -0.0482 -63.3922 146.7339 -146.9676 149.6884 -0.1855 63.344 2.4185 -144.8484 0.4044 -60.5211 152.212 -149.1487 149.9258 2.6589 0.9295 -64.4526 147.7684 64.5027 -0.8794 -148.6584 -147.3366 147.2813 -0.4977 63.4133 2.4243 -144.6182 0.5164 -60.4725 152.4849 -148.8506 150.1604 3.1179 -63.1228 0.2981 152.662 0.1 63.5209 -144.1151 146.892 -149.6871 2.6769 -63.4088 -2.5449 145.1345 -0.7613 60.1026 -152.2179 149.3651 -149.771 -2.0916 64.495 -0.758 -159.93 1.29 -63.963 136.865 -147.5547 147.1923 -11.9798 -63.4302 -0.7354 149.7919 -2.4864 60.2084 -149.2643 144.9046 -152.4006 -1.8733 0.0786 -63.1104 143.4101 63.3933 0.2043 -153.2752 -143.0085 153.8025 0.323 -4.3241 66.5872 -149.3148 -66.4315 4.4798 148.5777 144.4176 -144.6711 -0.5732 -63.34 -0.4515 149.0872 -2.3429 60.5456 -149.9157 144.671 -152.4406 -2.9019 63.4341 0.7385 -149.4975 2.5473 -60.1484 149.6157 -144.898 152.4063 2.1704 -66.6324 4.2398 149.2662 -4.5052 66.367 -148.6066 144.671 -144.4567 0.5696 -0.0068 -63.3132 144.8685 63.2449 -0.0614 -151.8797 -146.7151 149.9785 -1.8398 -1.3076 63.8988 -137.2574 -64.5557 0.6506 159.4944 147.4122 -147.3814 11.4623 -63.5352 -0.0391 144.638 -0.1464 63.3497 -151.9732 151.1726 -145.3313 -0.6542 -64.3152 0.6971 156.7974 -1.038 63.9744 -139.9253 146.6178 -148.3699 7.7304 64.3864 -0.5908 -155.9023 1.0049 -63.9722 140.7162 -146.5053 148.5176 -6.794 66.579 -4.2629 -149.1359 4.4282 -66.4138 148.7132 -144.6957 144.4623 -0.4106 -1.2231 115.1281 -124.0962 178.8078 112.353 -114.8775 -42.3747 39.1849 84.2545 -92.4538 -29.4413 153.8504 -166.7108 16.5809 178.0827 -2.3375 1.5006 -178.9196 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 1049 A 909 A 1486 1049 2732.1478979357 32 1.00e+00 60 F Berny optimization. saddle point Step number 85 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.30610 0.00092 0.00453 0.00613 0.00885 0.00928 0.00930 0.00945 0.00960 0.00962 0.00994 0.01032 0.01061 0.01088 0.01110 0.01143 0.01178 0.01190 0.01203 0.01289 0.01408 0.01535 0.01581 0.01591 0.01660 0.01663 0.01916 0.01928 0.01957 0.01970 0.01990 0.02022 0.02062 0.02106 0.02112 0.02168 0.02412 0.02928 0.03102 0.03335 0.03630 0.03696 0.03813 0.03852 0.04028 0.04095 0.04209 0.04219 0.04627 0.05100 0.05268 0.05453 0.05546 0.05705 0.06762 0.06988 0.07055 0.07103 0.07493 0.07546 0.07850 0.08165 0.08357 0.08558 0.09649 0.10439 0.10863 0.11179 0.13126 0.14693 0.17694 0.24161 0.25691 0.33822 0.35112 0.35520 0.35853 0.36141 0.36196 0.36596 0.36717 0.36913 0.37150 0.38159 0.39053 0.39222 0.39752 0.40077 0.49724 0.61588 2.433053758e-13 0.00000000e+00 Linear search 1 2 0.00003547 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 3.35806 3.39257 3.35673 3.39263 3.21149 2.56316 3.39318 3.38525 3.36280 3.35046 3.21304 2.56449 3.41226 3.41317 3.35329 3.32008 2.58098 3.36479 3.40709 3.36587 3.31582 2.58449 3.34816 3.38386 3.21345 2.56438 3.35373 3.36316 3.21970 2.56371 3.41070 3.32213 2.58024 3.40684 3.31291 2.58810 3.32117 2.59442 3.21941 2.56353 4.38808 4.65691 2.04611 2.05073 2.75541 2.04881 2.51999 2.04333 2.04801 2.04641 1.89286 1.80407 2.22804 1.88672 2.07760 1.89301 1.80457 2.22952 2.07502 2.07990 1.88613 1.89119 2.07381 1.89410 2.07909 1.80634 2.23079 1.80234 2.22620 2.08095 1.88872 1.83716 2.13315 1.88568 2.12473 1.88598 2.11573 1.83794 2.13934 2.16110 1.87767 1.88294 2.13647 1.83486 2.12509 1.87753 2.11970 1.83466 2.13531 2.17394 1.89313 1.88624 2.07463 1.80813 2.22789 1.89424 1.80307 2.22609 2.07825 2.08139 1.88264 1.89193 2.07328 1.89428 2.07873 1.80262 2.22781 1.80367 2.23316 2.07950 1.88711 1.83688 2.13158 1.88616 1.88317 2.11905 1.83754 2.13542 2.12592 2.16489 1.88017 1.83734 2.12990 1.88008 1.83744 2.14159 1.88509 2.13350 2.11465 2.16354 1.89327 1.83897 2.10873 1.88774 2.12951 1.89155 1.83931 2.11323 2.12400 2.18991 1.89360 1.88304 2.07257 1.89396 1.80292 2.22767 1.80544 2.23182 2.07908 2.07920 1.45209 1.75990 1.76033 1.88059 1.97572 2.03776 2.00455 2.03222 2.15443 2.09563 2.11866 2.11577 2.04874 1.96454 1.95859 1.91764 1.96572 1.96707 2.12198 1.95921 1.92040 2.12840 2.27565 2.04260 2.04222 2.02997 2.04247 2.02823 2.04265 2.02861 2.04359 2.02972 2.03009 -1.10230 -0.02344 2.57088 -0.04406 1.03479 -2.65407 2.48142 -2.72291 -0.12859 1.10496 0.00111 -2.74375 0.00400 -1.09985 2.43848 -2.43447 2.74486 0.00000 1.10121 0.02375 -2.57509 0.04296 -1.03450 2.64985 -2.48560 2.72012 0.12129 1.10097 -0.00378 -2.43850 -0.00043 -1.10518 2.74328 -2.74253 2.43591 0.00119 -1.18408 0.08473 2.59200 -0.08454 1.18427 -2.59165 2.50897 -2.50541 0.00186 -1.10558 0.00036 2.44004 -0.00095 1.10498 -2.73851 2.73764 -2.43961 0.00008 -0.00269 1.09973 -2.43458 -1.10315 -0.00072 2.74814 2.43480 -2.74596 0.00290 -1.10766 -0.02613 2.56817 -0.05168 1.02985 -2.65903 2.48390 -2.71775 -0.12345 1.10150 0.02085 -2.59458 0.04243 -1.03822 2.62953 -2.47949 2.72305 0.10762 0.08805 -1.17961 2.59579 1.18558 -0.08208 -2.58986 -2.51180 2.50372 -0.00406 -0.00400 1.08748 -2.60074 -1.10139 -0.00991 2.58505 2.60909 -2.58262 0.01234 1.10035 0.00041 -2.57919 -0.00084 -1.10078 2.60281 -2.60662 2.57663 -0.00297 1.10115 0.04502 -2.47665 0.02037 -1.03576 2.72576 -2.58507 2.64198 0.12032 0.03896 -1.13872 2.47222 1.14214 -0.03554 -2.70778 -2.54415 2.56136 -0.11089 1.10670 0.05033 -2.48472 0.02758 -1.02879 2.71934 -2.57544 2.65137 0.11632 -1.08779 0.01566 2.61622 0.00438 1.10783 -2.57480 2.59412 -2.58562 0.01494 -1.10351 -0.04919 2.48296 -0.02310 1.03122 -2.71981 2.59596 -2.63290 -0.10076 1.13544 -0.04626 -2.81292 0.03989 -1.14181 2.37471 -2.56421 2.53727 -0.22939 -1.10124 -0.02175 2.60142 -0.04188 1.03761 -2.62241 2.48196 -2.72174 -0.09857 0.00212 -1.10088 2.43375 1.10388 0.00088 -2.74768 -2.43588 2.74431 -0.00424 -0.08738 1.18011 -2.59514 -1.18542 0.08207 2.59001 2.51050 -2.50520 0.00274 -1.09932 -0.01970 2.58634 -0.04370 1.03592 -2.64124 2.47826 -2.72530 -0.11927 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-2.58507 2.64199 0.12032 0.03896 -1.13872 2.47225 1.14214 -0.03554 -2.70776 -2.54415 2.56135 -0.11087 1.10670 0.05033 -2.48472 0.02758 -1.02879 2.71934 -2.57544 2.65137 0.11632 -1.08779 0.01566 2.61621 0.00438 1.10783 -2.57480 2.59412 -2.58562 0.01494 -1.10351 -0.04919 2.48296 -0.02310 1.03122 -2.71981 2.59596 -2.63291 -0.10076 1.13544 -0.04626 -2.81292 0.03989 -1.14181 2.37471 -2.56421 2.53727 -0.22939 -1.10124 -0.02175 2.60141 -0.04188 1.03761 -2.62241 2.48196 -2.72174 -0.09857 0.00212 -1.10088 2.43375 1.10388 0.00088 -2.74768 -2.43588 2.74431 -0.00424 -0.08738 1.18011 -2.59514 -1.18542 0.08207 2.59001 2.51050 -2.50520 0.00274 -1.09932 -0.01970 2.58634 -0.04370 1.03591 -2.64124 2.47826 -2.72530 -0.11927 1.10366 0.02175 -2.59138 0.04996 -1.03196 2.63811 -2.48182 2.71945 0.10632 -1.18323 0.08062 2.59241 -0.08532 1.17854 -2.59285 2.51284 -2.50649 0.00530 0.00560 -1.08802 2.61161 1.10287 0.00926 -2.57430 -2.60338 2.58618 0.00263 -0.04022 1.13746 -2.46798 -1.14342 0.03426 2.71201 2.54532 -2.56018 0.11757 -1.10944 -0.00525 2.57114 -0.01542 1.08877 -2.61803 2.57534 -2.60365 -0.02727 -1.13607 0.04574 2.81083 -0.03828 1.14353 -2.37457 2.56633 -2.53505 0.23004 1.14235 -0.03473 -2.59178 0.03610 -1.14098 2.58516 -2.55735 2.54876 -0.00829 1.18328 -0.08114 -2.59280 0.08492 -1.17950 2.59202 -2.51302 2.50574 -0.00592 0.57829 2.61040 -1.56595 2.76976 1.57357 -2.35665 -1.15853 0.21022 1.29540 -1.80048 -0.66782 2.51949 -3.04200 0.14531 3.10016 -0.04767 0.00586 3.14122 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000255 0.000035 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.621391e-11 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 15 15 17 17 21 3 6 7 10 21 31 5 6 8 9 21 28 4 7 10 20 26 5 9 10 20 25 9 10 21 30 7 8 21 29 8 20 27 9 20 23 20 24 21 32 12 20 13 14 15 16 17 18 19 22 1.777 1.7953 1.7763 1.7953 1.6994 1.3564 1.7956 1.7914 1.7795 1.773 1.7003 1.3571 1.8057 1.8062 1.7745 1.7569 1.3658 1.7806 1.803 1.7811 1.7547 1.3677 1.7718 1.7907 1.7005 1.357 1.7747 1.7797 1.7038 1.3567 1.8049 1.758 1.3654 1.8028 1.7531 1.3696 1.7575 1.3729 1.7036 1.3566 2.3221 2.4643 1.0828 1.0852 1.4581 1.0842 1.3335 1.0813 1.0838 1.0829 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 3 3 3 6 6 7 7 7 10 21 5 5 5 6 6 8 8 9 9 21 1 1 1 4 4 7 7 10 10 20 3 3 3 5 5 9 9 10 10 20 2 2 2 4 4 9 9 9 10 21 1 1 1 2 2 7 7 8 8 21 1 1 1 3 3 3 6 6 8 20 2 2 2 6 6 6 7 7 9 20 2 2 2 4 4 5 5 5 8 20 1 1 1 3 3 3 4 4 5 21 12 11 11 11 13 13 14 12 12 16 15 15 18 3 3 3 4 4 4 7 7 8 9 1 1 1 2 2 5 5 6 6 10 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 12 12 12 12 12 12 15 15 15 17 17 17 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 6 21 31 10 31 10 21 31 31 31 6 8 28 9 28 21 28 21 28 28 4 20 26 7 26 10 26 20 26 26 5 9 25 20 25 10 25 20 25 25 4 10 30 21 30 10 21 30 30 30 2 8 29 7 29 21 29 21 29 29 8 20 27 6 8 27 20 27 27 27 7 20 23 9 20 23 9 23 23 23 4 20 24 8 24 8 20 24 24 24 4 5 32 5 21 32 21 32 32 32 20 13 14 15 14 15 15 16 17 17 18 19 19 8 9 11 7 8 11 9 11 11 11 2 5 22 10 22 6 22 10 22 22 108.4529 103.3657 127.6571 108.1013 119.0379 108.4616 103.3945 127.7419 118.8897 119.1692 108.0672 108.3569 118.8204 108.524 119.1231 103.4954 127.8151 103.2662 127.5519 119.2295 108.216 105.2618 122.2205 108.0418 121.7383 108.0587 121.2226 105.3065 122.5749 123.8221 107.5827 107.8848 122.4106 105.1295 121.759 107.5743 121.4501 105.1183 122.3445 124.5574 108.4686 108.0737 118.8675 103.5981 127.6486 108.5321 103.3085 127.5456 119.0747 119.2548 107.8672 108.3999 118.79 108.5345 119.1024 103.2828 127.6443 103.3424 127.9504 119.1466 108.1235 105.2457 122.1306 108.0691 107.8979 121.4126 105.2834 122.3507 121.8062 124.0393 107.7257 105.2716 122.0342 107.7208 105.2775 122.7038 108.0077 122.2404 121.1605 123.9616 108.4763 105.365 120.8213 108.1597 122.0118 108.3776 105.3845 121.079 121.6964 125.4725 108.4951 107.8901 118.7493 108.5162 103.3 127.636 103.4439 127.8738 119.1223 119.1293 83.1985 100.8348 100.8594 107.7501 113.2002 116.7553 114.8521 116.4378 123.44 120.0705 121.3904 121.2247 117.384 112.5597 112.2191 109.8728 112.6273 112.705 121.5804 112.2543 110.0308 121.9484 130.3853 117.0322 117.0106 116.3089 117.0252 116.2091 117.0354 116.2311 117.0893 116.2945 116.3158 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 6 6 6 21 21 21 31 31 31 3 3 3 10 10 10 31 31 31 10 10 10 21 21 21 31 31 31 6 6 6 7 7 7 31 31 31 3 3 3 7 7 7 31 31 31 6 6 6 8 8 8 28 28 28 5 5 5 9 9 9 28 28 28 5 5 5 21 21 21 28 28 28 6 6 6 21 21 21 28 28 28 8 8 8 9 9 9 28 28 28 1 1 1 7 7 7 26 26 26 4 4 4 10 10 10 26 26 26 7 7 7 20 20 20 26 26 26 1 1 1 10 10 10 26 26 26 3 3 3 20 20 20 25 25 25 3 3 3 10 10 10 25 25 25 9 9 9 20 20 20 25 25 25 5 5 5 10 10 10 25 25 25 10 10 10 21 21 21 30 30 30 2 2 2 9 9 9 30 30 30 4 4 4 9 9 9 30 30 30 2 2 2 21 21 21 29 29 29 1 1 1 21 21 21 29 29 29 7 7 7 8 8 8 29 29 29 1 1 1 3 3 3 27 27 27 1 1 1 6 6 6 27 27 27 6 6 6 7 7 7 23 23 23 2 2 2 6 6 6 23 23 23 2 2 2 5 5 5 24 24 24 3 3 3 4 4 4 32 32 32 20 20 20 12 12 12 12 12 11 11 13 13 14 14 12 12 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 21 21 21 21 21 21 21 21 21 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 21 21 21 21 21 21 21 21 21 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 20 20 20 20 20 20 20 20 20 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 20 20 20 20 20 20 20 20 20 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 21 21 21 21 21 21 21 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 21 21 21 21 21 21 21 21 21 8 8 8 8 8 8 8 8 8 20 20 20 20 20 20 20 20 20 9 9 9 9 9 9 9 9 9 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 12 12 12 20 20 20 20 20 15 15 15 15 15 15 17 17 17 4 20 26 4 20 26 4 20 26 2 8 29 2 8 29 2 8 29 8 20 27 8 20 27 8 20 27 4 5 32 4 5 32 4 5 32 2 5 22 2 5 22 2 5 22 4 10 30 4 10 30 4 10 30 1 7 29 1 7 29 1 7 29 7 20 23 7 20 23 7 20 23 4 20 24 4 20 24 4 20 24 1 10 22 1 10 22 1 10 22 5 9 25 5 9 25 5 9 25 6 8 27 6 8 27 6 8 27 5 21 32 5 21 32 5 21 32 8 9 11 8 9 11 8 9 11 2 21 30 2 21 30 2 21 30 2 8 24 2 8 24 2 8 24 1 21 32 1 21 32 1 21 32 7 8 11 7 8 11 7 8 11 8 20 24 8 20 24 8 20 24 1 3 32 1 3 32 1 3 32 1 6 22 1 6 22 1 6 22 3 20 27 3 20 27 3 20 27 9 20 23 9 20 23 9 20 23 5 10 22 5 10 22 5 10 22 2 9 23 2 9 23 2 9 23 4 9 11 4 9 11 4 9 11 4 5 24 4 5 24 4 5 24 3 4 11 3 4 11 3 4 11 3 7 11 3 7 11 3 7 11 2 6 22 2 6 22 2 6 22 13 14 15 3 4 7 8 9 16 17 16 17 16 17 18 19 18 -63.157 -1.3432 147.3006 -2.5247 59.289 -152.0671 142.175 -156.0112 -7.3674 63.3096 0.0637 -157.2051 0.2293 -63.0166 139.7146 -139.4851 157.2689 0.0001 63.0944 1.3605 -147.5417 2.4612 -59.2727 151.8252 -142.4145 155.8515 6.9494 63.0807 -0.2168 -139.7159 -0.0248 -63.3224 157.1786 -157.1354 139.5671 0.068 -67.8427 4.8549 148.5105 -4.8441 67.8536 -148.4909 143.7531 -143.5492 0.1063 -63.3448 0.0204 139.8042 -0.0543 63.3108 -156.9053 156.8555 -139.7793 0.0045 -0.1542 63.0101 -139.4914 -63.2057 -0.0415 157.457 139.5036 -157.3322 0.1663 -63.4644 -1.4973 147.1454 -2.9611 59.006 -152.3513 142.3173 -155.7156 -7.0729 63.1111 1.1946 -148.6586 2.431 -59.4855 150.6612 -142.0642 156.0193 6.1661 5.0449 -67.5867 148.7279 67.9288 -4.7027 -148.3881 -143.9158 143.4527 -0.2327 -0.2292 62.308 -149.0116 -63.1051 -0.5679 148.1126 149.4896 -147.9732 0.7073 63.0453 0.0234 -147.7765 -0.0481 -63.07 149.13 -149.3482 147.6299 -0.1701 63.0912 2.5793 -141.9013 1.1673 -59.3447 156.1747 -148.1135 151.3745 6.8939 2.2325 -65.2437 141.648 65.44 -2.0362 -155.1445 -145.769 146.7549 -6.3535 63.4094 2.8835 -142.3641 1.5803 -58.9456 155.8068 -147.5619 151.9122 6.6646 -62.326 0.897 149.8981 0.2509 63.474 -147.525 148.6319 -148.1451 0.856 -63.2265 -2.8184 142.263 -1.3233 59.0848 -155.8338 148.7376 -150.8543 -5.7729 65.0561 -2.6503 -161.1686 2.2855 -65.4208 136.0608 -146.9187 145.375 -13.1433 -63.0962 -1.2462 149.0502 -2.3993 59.4506 -150.2529 142.2059 -155.9442 -5.6477 0.1213 -63.0759 139.4437 63.2475 0.0502 -157.4302 -139.5654 157.2374 -0.243 -5.0067 67.6151 -148.6905 -67.9196 4.7022 148.3965 143.841 -143.5372 0.1571 -62.9863 -1.1287 148.1861 -2.5041 59.3536 -151.3317 141.9941 -156.1483 -6.8335 63.2351 1.2461 -148.4749 2.8623 -59.1267 151.1523 -142.198 155.813 6.092 -67.7944 4.6191 148.5343 -4.8883 67.5252 -148.5597 143.9748 -143.6117 0.3034 0.3206 -62.339 149.634 63.1901 0.5304 -147.4965 -149.163 148.1774 0.1505 -2.3045 65.1719 -141.4053 -65.5134 1.9631 155.3859 145.8362 -146.6874 6.7354 -63.5664 -0.3007 147.3151 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 483.8523019999998 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5.285391 6.930249 6.343194 5.663944 7.641143 8.084739 8.401618 3.110200 0.000000 2.385824 2.385366 3.674605 3.682359 2.385832 2.389620 3.674404 3.679668 3.669039 2.389734 6.628328 7.025785 6.284815 7.968805 7.341830 6.614463 8.631778 9.029850 9.419398 4.193114 1.082915 0.000000 4.135508 2.761855 4.147998 4.140405 4.124383 2.770722 2.787576 1.369561 2.771470 4.781840 3.955595 3.652878 2.689366 4.140030 4.760560 4.758626 5.999883 6.855774 6.330004 2.762549 3.988497 4.829925 0.000000 4.778352 2.742749 4.157936 2.785639 2.745073 4.119643 4.157308 2.781361 1.372906 4.121838 4.219740 3.057866 2.379877 4.030439 3.054261 2.441865 4.276744 4.732317 5.058080 2.788199 3.968347 4.801801 3.232994 0.000000 4.134978 4.125064 2.788956 1.367655 2.757613 4.783800 4.153084 4.143387 2.773849 2.765774 3.958616 4.283148 4.289875 5.323327 3.793828 2.903773 4.750172 4.847135 5.692837 2.769790 3.985818 4.825509 5.233498 3.244353 0.000000 2.758847 4.774363 1.365797 2.778589 4.123540 4.122273 2.772205 4.137670 4.140749 2.761144 3.561823 5.333159 5.314136 6.112190 5.610847 5.211214 6.612948 7.046494 7.213719 2.761057 3.980391 4.822085 5.238124 5.259040 3.257231 0.000000 2.756713 4.123025 2.774398 4.142339 4.774181 2.758127 1.365403 2.778404 4.143007 4.121998 3.573537 5.046449 4.630509 5.530361 6.057170 6.000526 7.221458 8.017577 7.544443 2.764443 3.978457 4.819250 3.255120 5.258824 5.247058 3.225799 0.000000 4.052390 1.357067 4.755485 4.128196 2.723072 2.723429 4.124866 2.823042 2.813895 4.053932 6.325024 5.823028 4.845320 6.647846 6.257634 5.691045 7.533579 8.038051 8.220329 4.093915 2.643097 2.849154 3.342027 3.307345 5.233012 6.120914 5.238948 0.000000 2.722029 2.722811 4.125168 4.762541 4.055230 1.356656 2.816231 2.824454 4.123067 4.057051 6.099963 6.603720 5.738449 7.271062 7.452359 7.094354 8.776751 9.468614 9.294220 4.094711 2.644806 2.852307 3.357083 5.230481 6.129500 5.232670 3.337513 3.111708 0.000000 4.052134 2.723670 4.123123 2.821998 1.357010 4.054935 4.755639 4.126085 2.812649 2.722057 6.320741 6.067085 5.482002 7.124481 5.846924 4.889243 6.978788 7.112234 7.933094 4.093011 2.643581 2.850225 5.233832 3.310808 3.333023 5.239161 6.120585 3.104933 5.029918 0.000000 1.356363 4.050567 2.818245 4.129673 4.049564 2.725177 2.818599 4.128528 4.751346 2.723184 5.954786 7.246572 6.734287 8.050892 7.788891 7.272851 9.026916 9.542481 9.662232 4.094511 2.640981 2.848507 5.251679 6.122507 5.247784 3.337941 3.336518 5.026783 3.107000 5.025310 0.000000 2.721426 4.054596 2.815836 2.824802 2.722340 4.056630 4.124231 4.758680 4.121563 1.356563 6.094151 6.951357 6.602095 7.969706 6.891767 6.049527 8.000325 8.182292 8.881764 4.093980 2.644360 2.852133 6.127818 5.233877 3.348623 3.341763 5.231644 5.028481 5.028926 3.110309 3.103073 0.000000 C4H6B11F10I(1-,2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 483.8523019999998 AuxInfo=1/0/N:17,15,12,21,1,6,10,2,5,7,3,8,4,9,20,31,29,32,28,30,27,26,23,25,24,11/E:(5,6,7,8,9)(10,11,12,13,14)(16,17,18,19,20)(21,22,23,24,25)/CRV:1.3,2.3,4.6,5.6,6.6,7.6,8.6,9.6,10.6,11.6,12.6,13.6,14.6,15.6,26.2/rA:32nB6B6B6B6B6B6B6B6B6B6I2CHHC3HC3HHB6C6HFFFFFFFFFF/rB:;s1;s3;s2s4;s1s2;s1s3s6;s2s6s7;s2s4s5s8;s1s3s4s5;;s11;s12;s12;s12;s15;s15;s17;s17;s3s4s7s8s9s11;s1s2s5s6s10;s21;s8;s9;s4;s3;s7;s2;s6;s5;s1;s10;/rC:2.3769,-1.191,.3947;1.9325,1.2243,-1.1462;.79,-.9991,1.1712;.4319,.7664,1.2948;1.8131,1.6457,.5952;2.2781,-.529,-1.2711;.9104,-1.4242,-.5801;.627,.0799,-1.5367;.3481,1.4328,-.3783;2.0852,.154,1.5476;-2.501,-1.1115,.049;-3.0462,.9042,-.9667;-2.1568,1.0811,-1.5583;-3.9037,.6078,-1.5621;-3.3361,1.869,.0874;-2.4843,2.2555,.6356;-4.5718,2.2405,.424;-4.7506,2.9307,1.237;-5.4365,1.8661,-.1113;-.2152,-.1937,-.0236;2.836,.4062,.0393;3.8981,.6164,.0608;.0201,.0615,-2.7643;-.4527,2.5016,-.6967;-.3167,1.2931,2.3111;.3139,-1.8946,2.086;.533,-2.6525,-1.0418;2.5644,2.0835,-1.9853;3.1672,-.9617,-2.1999;2.3575,2.8117,1.0259;3.3357,-2.1056,.6839;2.8339,.2191,2.677; 0.2605685 0.1489489 0.1384178 0.7585 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 53. CalDSu exits because no D1Ps are significant. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 96 vectors produced by pass 0 Test12= 1.64D-13 1.01D-09 XBig12= 2.27D-01 1.59D-01. AX will form 20 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.64D-13 1.01D-09 XBig12= 3.21D-02 3.51D-02. 94 vectors produced by pass 2 Test12= 1.64D-13 1.01D-09 XBig12= 1.45D-03 5.90D-03. 93 vectors produced by pass 3 Test12= 1.64D-13 1.01D-09 XBig12= 6.33D-05 9.36D-04. 93 vectors produced by pass 4 Test12= 1.64D-13 1.01D-09 XBig12= 1.14D-06 1.21D-04. 93 vectors produced by pass 5 Test12= 1.64D-13 1.01D-09 XBig12= 1.43D-08 1.22D-05. 93 vectors produced by pass 6 Test12= 1.64D-13 1.01D-09 XBig12= 2.26D-10 1.10D-06. 90 vectors produced by pass 7 Test12= 1.64D-13 1.01D-09 XBig12= 3.19D-12 1.23D-07. 57 vectors produced by pass 8 Test12= 1.64D-13 1.01D-09 XBig12= 4.91D-14 1.20D-08. 26 vectors produced by pass 9 Test12= 1.64D-13 1.01D-09 XBig12= 8.08D-15 4.17D-09. 21 vectors produced by pass 10 Test12= 1.64D-13 1.01D-09 XBig12= 7.91D-15 3.85D-09. 15 vectors produced by pass 11 Test12= 1.64D-13 1.01D-09 XBig12= 8.24D-15 4.17D-09. 7 vectors produced by pass 12 Test12= 1.64D-13 1.01D-09 XBig12= 2.23D-15 2.36D-09. 7 vectors produced by pass 13 Test12= 1.64D-13 1.01D-09 XBig12= 1.65D-14 5.97D-09. 7 vectors produced by pass 14 Test12= 1.64D-13 1.01D-09 XBig12= 5.18D-15 3.14D-09. 7 vectors produced by pass 15 Test12= 1.64D-13 1.01D-09 XBig12= 1.26D-14 4.27D-09. 7 vectors produced by pass 16 Test12= 1.64D-13 1.01D-09 XBig12= 8.12D-15 4.44D-09. 7 vectors produced by pass 17 Test12= 1.64D-13 1.01D-09 XBig12= 1.04D-14 5.18D-09. 7 vectors produced by pass 18 Test12= 1.64D-13 1.01D-09 XBig12= 1.08D-14 5.12D-09. 6 vectors produced by pass 19 Test12= 1.64D-13 1.01D-09 XBig12= 5.77D-15 2.74D-09. 6 vectors produced by pass 20 Test12= 1.64D-13 1.01D-09 XBig12= 4.59D-15 2.49D-09. 6 vectors produced by pass 21 Test12= 1.64D-13 1.01D-09 XBig12= 5.34D-15 2.78D-09. 6 vectors produced by pass 22 Test12= 1.64D-13 1.01D-09 XBig12= 9.10D-15 4.95D-09. 2 vectors produced by pass 23 Test12= 1.64D-13 1.01D-09 XBig12= 3.00D-15 2.18D-09. InvSVY: IOpt=1 It= 1 EMax= 6.91D-16 Solved reduced A of dimension 942 with 99 vectors. 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4.55712 4.56295 4.59202 4.62853 4.68184 4.68696 4.73164 4.75162 4.76757 4.81779 4.84993 4.90883 4.94618 4.99700 5.01459 5.02308 5.02375 5.04734 5.13417 5.15295 5.17287 5.17595 5.19356 5.20121 5.22819 5.24218 5.24992 5.27139 5.29782 5.36672 5.38174 5.39503 5.45356 5.46951 5.49795 5.56819 5.66952 5.69980 5.82523 5.88147 6.34269 7.02808 7.02833 7.02924 7.02946 7.03252 7.03552 7.03598 7.04201 7.04218 7.04267 7.04424 7.04495 7.04609 7.04783 7.04859 7.04878 7.05040 7.05314 7.05462 7.05719 7.13839 7.14161 7.14233 7.14473 7.14530 7.15767 7.16010 7.16798 7.16844 7.18191 7.18328 7.18532 7.19097 7.19441 7.19666 7.22367 7.22574 7.24065 7.24296 7.26756 7.30897 7.30969 7.33916 7.34006 7.35588 7.38395 7.38431 7.39619 7.39881 7.41535 7.41692 7.42480 7.43184 7.43499 7.44648 7.44828 7.45012 7.45107 7.45162 7.45890 7.46212 7.52759 7.54292 7.54560 7.56091 7.57905 7.58171 7.62178 7.62521 7.67885 8.51776 8.51954 8.52352 8.53812 8.53958 8.56813 8.57373 8.59620 8.60296 8.60528 8.60765 8.60864 8.61448 8.63525 8.63656 8.64788 8.65250 8.70932 8.71094 8.78936 8.90042 8.90104 8.92897 8.93136 8.94703 8.96711 8.96909 8.98064 8.98738 9.02208 9.02301 9.04389 9.05874 9.06291 9.07816 9.12739 9.12916 9.14535 9.14606 9.15699 9.16226 9.16296 9.16731 9.17473 9.18288 9.19354 9.19584 9.19698 9.19992 9.28168 14.99424 15.45695 15.47502 15.66863 15.67412 15.77633 15.78514 15.90597 15.97222 16.24065 16.25593 23.14044 23.41330 23.81637 23.84949 34.68141 34.86474 34.94801 43.14680 57.66846 57.68427 57.71070 57.71155 57.75188 57.81318 57.82372 57.82659 57.84050 57.85445 117.72519 2-A. ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1228 0.1613 0.9792 0.4301 0.8979 -0.094 0.8944 -0.4096 0.1796 -0.0028 -0.0016 0.0044 -0.481 -0.277 0.758 -0.171 -0.099 0.27 -0.16 -0.092 0.253 1 B 11 0.4175 -9.0E-4 0.9087 -0.328 0.9324 0.1516 0.8474 0.3613 -0.389 -0.0022 -0.0014 0.0036 -0.379 -0.231 0.61 -0.135 -0.083 0.218 -0.126 -0.077 0.204 2 B 11 -0.2321 0.6651 0.7098 0.8454 0.4988 -0.1909 0.481 -0.5558 0.678 -0.0076 1.0E-4 0.0075 -1.308 0.017 1.292 -0.467 0.006 0.461 -0.436 0.006 0.431 3 B 11 -0.2553 0.8814 -0.3974 0.9525 0.1586 -0.2601 0.1663 0.445 0.88 -0.0096 -0.0023 0.0119 -1.635 -0.401 2.036 -0.583 -0.143 0.727 -0.545 -0.134 0.679 4 B 11 -0.5659 0.3258 0.7573 -0.2963 0.7768 -0.5556 0.7694 0.5389 0.3431 -0.0025 -0.0012 0.0037 -0.436 -0.202 0.638 -0.155 -0.072 0.228 -0.145 -0.067 0.213 5 B 11 0.4123 0.8601 0.3004 0.2711 -0.4306 0.8609 0.8698 -0.2736 -0.4107 -0.0028 -0.0013 0.0041 -0.487 -0.219 0.706 -0.174 -0.078 0.252 -0.162 -0.073 0.235 6 B 11 0.1445 -0.208 0.9674 0.8404 0.5419 -0.009 -0.5224 0.8143 0.2531 -0.0078 -3.0E-4 0.0081 -1.334 -0.046 1.38 -0.476 -0.017 0.493 -0.445 -0.016 0.46 7 B 11 -0.2257 0.973 -0.0494 0.9333 0.2304 0.2753 -0.2792 -0.016 0.9601 -0.0104 -0.003 0.0135 -1.785 -0.518 2.303 -0.637 -0.185 0.822 -0.595 -0.173 0.768 8 B 11 -0.0811 0.2183 0.9725 0.9938 -0.0571 0.0957 0.0765 0.9742 -0.2123 -0.0128 -0.0053 0.0181 -2.198 -0.9 3.099 -0.784 -0.321 1.106 -0.733 -0.3 1.034 9 B 11 0.4333 0.7119 -0.5527 -0.4299 0.7023 0.5675 0.7921 -0.0083 0.6103 -0.0027 -0.0015 0.0042 -0.462 -0.256 0.719 -0.165 -0.091 0.256 -0.154 -0.086 0.24 10 B 11 0.4503 0.8434 -0.2932 -0.1487 0.3946 0.9068 0.8804 -0.3647 0.3031 -0.0623 -0.0511 0.1135 -6.701 -5.496 12.197 -2.391 -1.961 4.352 -2.235 -1.833 4.068 11 I 127 -0.3184 0.3344 0.887 0.9162 0.3487 0.1974 -0.2433 0.8755 -0.4174 -0.1198 -0.1152 0.2351 -16.077 -15.465 31.541 -5.737 -5.518 11.255 -5.363 -5.158 10.521 12 C 13 0.3112 0.5911 0.7441 -0.6725 0.6902 -0.2671 0.6715 0.4173 -0.6123 -0.0179 -0.0028 0.0207 -9.573 -1.496 11.069 -3.416 -0.534 3.95 -3.193 -0.499 3.692 13 H 1 -0.5849 0.2505 0.7714 0.1879 0.9671 -0.1716 0.789 -0.0446 0.6127 -0.0167 -0.0066 0.0234 -8.929 -3.535 12.464 -3.186 -1.261 4.448 -2.978 -1.179 4.158 14 H 1 0.1277 0.8792 -0.4591 0.9396 0.041 0.3399 -0.3176 0.4747 0.8208 -0.0248 0.005 0.0199 -3.334 0.666 2.668 -1.19 0.238 0.952 -1.112 0.222 0.89 15 C 13 -0.0953 -0.5715 0.8151 0.9714 0.1255 0.2016 -0.2175 0.8109 0.5432 -0.0039 -0.0015 0.0054 -2.065 -0.826 2.891 -0.737 -0.295 1.032 -0.689 -0.275 0.964 16 H 1 0.9184 0.2153 0.3318 -0.3869 0.6637 0.6401 0.0824 0.7163 -0.6929 -0.0397 -0.0354 0.0751 -5.329 -4.755 10.084 -1.902 -1.697 3.598 -1.778 -1.586 3.364 17 C 13 0.9753 0.1029 0.1956 -0.078 -0.6679 0.7402 -0.2068 0.7371 0.6434 -0.0062 -9.0E-4 0.007 -3.292 -0.462 3.754 -1.175 -0.165 1.339 -1.098 -0.154 1.252 18 H 1 -0.3663 0.1594 0.9167 -0.3368 0.8957 -0.2903 0.8674 0.4152 0.2744 -0.0046 -4.0E-4 0.005 -2.478 -0.196 2.673 -0.884 -0.07 0.954 -0.826 -0.065 0.892 19 H 1 -0.1866 0.9824 0.0081 -0.0256 -0.0131 0.9996 0.9821 0.1863 0.0276 -0.0737 -0.0734 0.1471 -12.626 -12.563 25.189 -4.505 -4.483 8.988 -4.212 -4.191 8.402 20 B 11 -0.0949 0.3935 0.9144 -0.1671 0.8992 -0.4043 0.9814 0.1912 0.0196 -0.0033 -0.0026 0.0059 -0.441 -0.346 0.787 -0.157 -0.124 0.281 -0.147 -0.116 0.263 21 C 13 -0.0976 0.4734 0.8754 -0.041 0.877 -0.4788 0.9944 0.0826 0.0661 -0.0011 -0.001 0.0021 -0.561 -0.553 1.113 -0.2 -0.197 0.397 -0.187 -0.184 0.371 22 H 1 0.8615 -0.458 -0.2193 0.4469 0.8889 -0.1007 0.2411 -0.0113 0.9704 -0.0271 -0.0234 0.0505 -13.62 -11.757 25.378 -4.86 -4.195 9.055 -4.543 -3.922 8.465 23 F 19 0.9029 0.3011 -0.3067 0.2216 0.2854 0.9324 -0.3683 0.9099 -0.191 -0.0237 -0.0213 0.0451 -11.923 -10.717 22.64 -4.254 -3.824 8.078 -3.977 -3.575 7.552 24 F 19 0.7808 -0.3098 0.5426 0.4971 0.8341 -0.2391 -0.3785 0.4564 0.8053 -0.0269 -0.0227 0.0496 -13.528 -11.376 24.903 -4.827 -4.059 8.886 -4.512 -3.794 8.307 25 F 19 -0.3628 0.7298 0.5795 0.7248 -0.1699 0.6677 0.5857 0.6622 -0.4673 -0.0239 -0.0191 0.043 -12.003 -9.609 21.612 -4.283 -3.429 7.712 -4.004 -3.205 7.209 26 F 19 0.4463 -0.3918 0.8046 0.8011 -0.2257 -0.5543 0.3987 0.892 0.2132 -0.0225 -0.0188 0.0413 -11.297 -9.456 20.753 -4.031 -3.374 7.405 -3.768 -3.154 6.923 27 F 19 -0.0388 0.7034 0.7098 0.6506 -0.5213 0.5522 0.7584 0.4832 -0.4374 -0.0183 -0.0173 0.0355 -9.173 -8.676 17.849 -3.273 -3.096 6.369 -3.06 -2.894 5.954 28 F 19 0.1521 0.8932 -0.423 0.5357 0.2852 0.7948 0.8306 -0.3475 -0.4351 -0.0125 -0.0114 0.0239 -6.291 -5.716 12.006 -2.245 -2.039 4.284 -2.098 -1.907 4.005 29 F 19 -0.1658 -0.2641 0.9501 -0.6995 0.7106 0.0755 0.6951 0.6521 0.3026 -0.0171 -0.0161 0.0332 -8.613 -8.071 16.684 -3.073 -2.88 5.953 -2.873 -2.692 5.565 30 F 19 -0.1211 0.2215 0.9676 0.5184 0.8454 -0.1286 0.8465 -0.486 0.2172 -0.0101 -0.0087 0.0188 -5.055 -4.39 9.445 -1.804 -1.566 3.37 -1.686 -1.464 3.15 31 F 19 -3.7038 0.1768 -0.3998 3.7295 -187.3332 -195.5141 -194.3458 2.0987 2.2538 0.5118 5.0645 -3.1164 -1.9481 2.0987 2.2538 0.5118 -105.8129 -73.6312 1.2369 -56.1813 -9.5877 -5.9002 -65.3182 -20.4729 8.6705 -2.3878 -5446.6594 -2478.7823 -1934.8135 214.5082 37.1931 155.7189 12.9431 -3.3831 -3.6863 -1412.0511 -1306.2039 -729.1987 14.5295 -31.1073 34.7349 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -1726.3333024 0.759424 0. 0.750044 1.427E-9 2.25E-6 -0.8586207,-1.4108642,2.2694848,1.1041813,2.9737004,1.4859471 C01 [X(C4H6B11F10I1)] 1.0444575 0.1122479 1.0244358 0.000000692 -0.000001893 -0.000002447 0.000000781 0.000001883 0.000001193 0.000000303 -0.000002295 -0.000002678 0.000001089 0.000000838 -0.000002190 0.000002509 0.000002144 -0.000001448 -0.000000563 -0.000000152 -0.000000050 -0.000002068 -0.000001568 0.000000976 -0.000001038 0.000000332 0.000001797 0.000000714 0.000001591 0.000000664 0.000002572 0.000000290 -0.000003292 -0.000002876 -0.000003586 0.000000638 -0.000002326 -0.000000200 0.000003095 -0.000002183 0.000000490 0.000003606 -0.000003696 -0.000000765 0.000004381 -0.000001062 0.000000890 0.000002281 0.000000314 0.000001634 0.000001091 -0.000001241 0.000000849 0.000002599 -0.000000185 0.000001634 0.000001797 -0.000002508 0.000000167 0.000003658 -0.000000745 -0.000000948 0.000000026 0.000001652 0.000000867 -0.000001797 0.000002611 0.000001486 -0.000002237 -0.000002762 -0.000000201 0.000003589 0.000000533 0.000003069 0.000001938 0.000002775 -0.000000398 -0.000002575 0.000000112 -0.000004237 -0.000004139 -0.000002034 -0.000005386 -0.000001593 0.000001296 0.000004091 0.000001579 -0.000000697 -0.000000792 0.000000937 0.000003996 0.000004113 -0.000001793 0.000000591 -0.000003072 -0.000003862 0.000003442 -0.000000877 -0.000005744 483.8523019999998 AuxInfo=1/0/N:17,15,12,21,1,6,10,2,5,7,3,8,4,9,20,31,29,32,28,30,27,26,23,25,24,11/E:(5,6,7,8,9)(10,11,12,13,14)(16,17,18,19,20)(21,22,23,24,25)/CRV:1.3,2.3,4.6,5.6,6.6,7.6,8.6,9.6,10.6,11.6,12.6,13.6,14.6,15.6,26.2/rA:32nB6B6B6B6B6B6B6B6B6B6I2CHHC3HC3HHB6C6HFFFFFFFFFF/rB:;s1;s3;s2s4;s1s2;s1s3s6;s2s6s7;s2s4s5s8;s1s3s4s5;;s11;s12;s12;s12;s15;s15;s17;s17;s3s4s7s8s9s11;s1s2s5s6s10;s21;s8;s9;s4;s3;s7;s2;s6;s5;s1;s10;/rC:-1.853,-.0132,-.0477;.4482,1.0229,-1.4747;-.7798,-.8431,1.1;.728,-1.3126,.2245;.5616,-.769,-1.4629;-1.0422,1.491,-.598;-.895,.9593,1.0888;.5419,1.6015,.2055;1.5333,.1983,-.3407;-.8582,-1.4098,-.5798;1.5028,.2149,3.5028;3.4967,.8111,2.4729;3.1275,1.3747,1.6253;3.9441,1.4356,3.2394;4.2284,-.4151,2.1773;3.858,-1.0108,1.3506;5.2684,-.8414,2.8949;5.7635,-1.7757,2.6689;5.6541,-.2608,3.7248;.6644,.1536,1.1863;-.9362,.0359,-1.4778;-1.4924,-.0051,-2.4061;1.125,2.7974,.5305;2.8962,.2885,-.4795;1.4507,-2.4259,.5542;-1.2608,-1.5768,2.1468;-1.4685,1.6422,2.1228;.7872,1.6925,-2.6054;-1.8035,2.5032,-1.0843;.9833,-1.4062,-2.5844;-3.204,-.1013,-.1312;-1.4859,-2.5155,-1.0525; Gaussian 16 GINC-PAUL30 MR11XIBY Title AS64L-G16RevC.02 90 C1[X(C4H6B11F10I)] UM062X def2TZVPP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UM062X/def2TZVPP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 483.8523019999998 AuxInfo=1/0/N:17,15,12,21,1,6,10,2,5,7,3,8,4,9,20,31,29,32,28,30,27,26,23,25,24,11/E:(5,6,7,8,9)(10,11,12,13,14)(16,17,18,19,20)(21,22,23,24,25)/CRV:1.3,2.3,4.6,5.6,6.6,7.6,8.6,9.6,10.6,11.6,12.6,13.6,14.6,15.6,26.2/rA:32nB6B6B6B6B6B6B6B6B6B6I2CHHC3HC3HHB6C6HFFFFFFFFFF/rB:;s1;s3;s2s4;s1s2;s1s3s6;s2s6s7;s2s4s5s8;s1s3s4s5;;s11;s12;s12;s12;s15;s15;s17;s17;s3s4s7s8s9s11;s1s2s5s6s10;s21;s8;s9;s4;s3;s7;s2;s6;s5;s1;s10;/rC:-1.853,-.0132,-.0477;.4482,1.0229,-1.4747;-.7798,-.8431,1.1;.728,-1.3126,.2245;.5616,-.769,-1.4629;-1.0422,1.491,-.598;-.895,.9593,1.0888;.5419,1.6015,.2055;1.5333,.1983,-.3407;-.8582,-1.4098,-.5798;1.5028,.2149,3.5028;3.4967,.8111,2.4729;3.1275,1.3747,1.6253;3.9441,1.4356,3.2394;4.2284,-.4151,2.1773;3.858,-1.0108,1.3506;5.2684,-.8414,2.8949;5.7635,-1.7757,2.6689;5.6541,-.2608,3.7248;.6644,.1536,1.1863;-.9362,.0359,-1.4778;-1.4924,-.0051,-2.4061;1.125,2.7974,.5305;2.8962,.2885,-.4795;1.4507,-2.4259,.5542;-1.2608,-1.5768,2.1468;-1.4685,1.6422,2.1228;.7872,1.6925,-2.6054;-1.8035,2.5032,-1.0843;.9833,-1.4062,-2.5844;-3.204,-.1013,-.1312;-1.4859,-2.5156,-1.0525; Title Redundant internal coordinates found in file. (old form). Charge = -1 Multiplicity = 2 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 15 15 17 17 21 3 6 7 10 21 31 5 6 8 9 21 28 4 7 10 20 26 5 9 10 20 25 9 10 21 30 7 8 21 29 8 20 27 9 20 23 20 24 21 32 12 20 13 14 15 16 17 18 19 22 1.777 1.7953 1.7763 1.7953 1.6994 1.3564 1.7956 1.7914 1.7795 1.773 1.7003 1.3571 1.8057 1.8062 1.7745 1.7569 1.3658 1.7806 1.803 1.7811 1.7547 1.3677 1.7718 1.7907 1.7005 1.357 1.7747 1.7797 1.7038 1.3567 1.8049 1.758 1.3654 1.8028 1.7531 1.3696 1.7575 1.3729 1.7036 1.3566 2.3221 2.4643 1.0828 1.0852 1.4581 1.0842 1.3335 1.0813 1.0838 1.0829 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 3 3 3 6 6 7 7 7 10 21 5 5 5 6 6 8 8 9 9 21 1 1 1 4 4 7 7 10 10 20 3 3 3 5 5 9 9 10 10 20 2 2 2 4 4 9 9 9 10 21 1 1 1 2 2 7 7 8 8 21 1 1 1 3 3 3 6 6 8 20 2 2 2 6 6 6 7 7 9 20 2 2 2 4 4 5 5 5 8 20 1 1 1 3 3 3 4 4 5 21 12 11 11 11 13 13 14 12 12 16 15 15 18 3 3 3 4 4 4 7 7 8 9 1 1 1 2 2 5 5 6 6 10 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 12 12 12 12 12 12 15 15 15 17 17 17 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 6 21 31 10 31 10 21 31 31 31 6 8 28 9 28 21 28 21 28 28 4 20 26 7 26 10 26 20 26 26 5 9 25 20 25 10 25 20 25 25 4 10 30 21 30 10 21 30 30 30 2 8 29 7 29 21 29 21 29 29 8 20 27 6 8 27 20 27 27 27 7 20 23 9 20 23 9 23 23 23 4 20 24 8 24 8 20 24 24 24 4 5 32 5 21 32 21 32 32 32 20 13 14 15 14 15 15 16 17 17 18 19 19 8 9 11 7 8 11 9 11 11 11 2 5 22 10 22 6 22 10 22 22 108.4529 103.3657 127.6571 108.1013 119.0379 108.4616 103.3945 127.7419 118.8897 119.1692 108.0672 108.3569 118.8204 108.524 119.1231 103.4954 127.8151 103.2662 127.5519 119.2295 108.216 105.2618 122.2205 108.0418 121.7383 108.0587 121.2226 105.3065 122.5749 123.8221 107.5827 107.8848 122.4106 105.1295 121.759 107.5743 121.4501 105.1183 122.3445 124.5574 108.4686 108.0737 118.8675 103.5981 127.6486 108.5321 103.3085 127.5456 119.0747 119.2548 107.8672 108.3999 118.79 108.5345 119.1024 103.2828 127.6443 103.3424 127.9504 119.1466 108.1235 105.2457 122.1306 108.0691 107.8979 121.4126 105.2834 122.3507 121.8062 124.0393 107.7257 105.2716 122.0342 107.7208 105.2775 122.7038 108.0077 122.2404 121.1605 123.9616 108.4763 105.365 120.8213 108.1597 122.0118 108.3776 105.3845 121.079 121.6964 125.4725 108.4951 107.8901 118.7493 108.5162 103.3 127.636 103.4439 127.8738 119.1223 119.1293 83.1985 100.8348 100.8594 107.7501 113.2002 116.7553 114.8521 116.4378 123.44 120.0705 121.3904 121.2247 117.384 112.5597 112.2191 109.8728 112.6273 112.705 121.5804 112.2543 110.0308 121.9484 130.3853 117.0322 117.0106 116.3089 117.0252 116.2091 117.0354 116.2311 117.0893 116.2945 116.3158 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 6 6 6 21 21 21 31 31 31 3 3 3 10 10 10 31 31 31 10 10 10 21 21 21 31 31 31 6 6 6 7 7 7 31 31 31 3 3 3 7 7 7 31 31 31 6 6 6 8 8 8 28 28 28 5 5 5 9 9 9 28 28 28 5 5 5 21 21 21 28 28 28 6 6 6 21 21 21 28 28 28 8 8 8 9 9 9 28 28 28 1 1 1 7 7 7 26 26 26 4 4 4 10 10 10 26 26 26 7 7 7 20 20 20 26 26 26 1 1 1 10 10 10 26 26 26 3 3 3 20 20 20 25 25 25 3 3 3 10 10 10 25 25 25 9 9 9 20 20 20 25 25 25 5 5 5 10 10 10 25 25 25 10 10 10 21 21 21 30 30 30 2 2 2 9 9 9 30 30 30 4 4 4 9 9 9 30 30 30 2 2 2 21 21 21 29 29 29 1 1 1 21 21 21 29 29 29 7 7 7 8 8 8 29 29 29 1 1 1 3 3 3 27 27 27 1 1 1 6 6 6 27 27 27 6 6 6 7 7 7 23 23 23 2 2 2 6 6 6 23 23 23 2 2 2 5 5 5 24 24 24 3 3 3 4 4 4 32 32 32 20 20 20 12 12 12 12 12 11 11 13 13 14 14 12 12 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 21 21 21 21 21 21 21 21 21 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 21 21 21 21 21 21 21 21 21 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 20 20 20 20 20 20 20 20 20 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 20 20 20 20 20 20 20 20 20 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 21 21 21 21 21 21 21 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 21 21 21 21 21 21 21 21 21 8 8 8 8 8 8 8 8 8 20 20 20 20 20 20 20 20 20 9 9 9 9 9 9 9 9 9 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 12 12 12 20 20 20 20 20 15 15 15 15 15 15 17 17 17 17 4 20 26 4 20 26 4 20 26 2 8 29 2 8 29 2 8 29 8 20 27 8 20 27 8 20 27 4 5 32 4 5 32 4 5 32 2 5 22 2 5 22 2 5 22 4 10 30 4 10 30 4 10 30 1 7 29 1 7 29 1 7 29 7 20 23 7 20 23 7 20 23 4 20 24 4 20 24 4 20 24 1 10 22 1 10 22 1 10 22 5 9 25 5 9 25 5 9 25 6 8 27 6 8 27 6 8 27 5 21 32 5 21 32 5 21 32 8 9 11 8 9 11 8 9 11 2 21 30 2 21 30 2 21 30 2 8 24 2 8 24 2 8 24 1 21 32 1 21 32 1 21 32 7 8 11 7 8 11 7 8 11 8 20 24 8 20 24 8 20 24 1 3 32 1 3 32 1 3 32 1 6 22 1 6 22 1 6 22 3 20 27 3 20 27 3 20 27 9 20 23 9 20 23 9 20 23 5 10 22 5 10 22 5 10 22 2 9 23 2 9 23 2 9 23 4 9 11 4 9 11 4 9 11 4 5 24 4 5 24 4 5 24 3 4 11 3 4 11 3 4 11 3 7 11 3 7 11 3 7 11 2 6 22 2 6 22 2 6 22 13 14 15 3 4 7 8 9 16 17 16 17 16 17 18 19 18 19 -63.157 -1.3432 147.3006 -2.5247 59.289 -152.0671 142.175 -156.0112 -7.3674 63.3096 0.0637 -157.2051 0.2293 -63.0166 139.7146 -139.4851 157.2689 0.0001 63.0944 1.3605 -147.5417 2.4612 -59.2727 151.8252 -142.4145 155.8515 6.9494 63.0807 -0.2168 -139.7159 -0.0248 -63.3224 157.1786 -157.1354 139.5671 0.068 -67.8427 4.8549 148.5105 -4.8441 67.8536 -148.4909 143.7531 -143.5492 0.1063 -63.3448 0.0204 139.8042 -0.0543 63.3108 -156.9053 156.8555 -139.7793 0.0045 -0.1542 63.0101 -139.4914 -63.2057 -0.0415 157.457 139.5036 -157.3322 0.1663 -63.4644 -1.4973 147.1454 -2.9611 59.006 -152.3513 142.3173 -155.7156 -7.0729 63.1111 1.1946 -148.6586 2.431 -59.4855 150.6612 -142.0642 156.0193 6.1661 5.0449 -67.5867 148.7279 67.9288 -4.7027 -148.3881 -143.9158 143.4527 -0.2327 -0.2292 62.308 -149.0116 -63.1051 -0.5679 148.1126 149.4896 -147.9732 0.7073 63.0453 0.0234 -147.7765 -0.0481 -63.07 149.13 -149.3482 147.6299 -0.1701 63.0912 2.5793 -141.9013 1.1673 -59.3447 156.1747 -148.1135 151.3745 6.8939 2.2325 -65.2437 141.648 65.44 -2.0362 -155.1445 -145.769 146.7549 -6.3535 63.4094 2.8835 -142.3641 1.5803 -58.9456 155.8068 -147.5619 151.9122 6.6646 -62.326 0.897 149.8981 0.2509 63.474 -147.525 148.6319 -148.1451 0.856 -63.2265 -2.8184 142.263 -1.3233 59.0848 -155.8338 148.7376 -150.8543 -5.7729 65.0561 -2.6503 -161.1686 2.2855 -65.4208 136.0608 -146.9187 145.375 -13.1433 -63.0962 -1.2462 149.0502 -2.3993 59.4506 -150.2529 142.2059 -155.9442 -5.6477 0.1213 -63.0759 139.4437 63.2475 0.0502 -157.4302 -139.5654 157.2374 -0.243 -5.0067 67.6151 -148.6905 -67.9196 4.7022 148.3965 143.841 -143.5372 0.1571 -62.9863 -1.1287 148.1861 -2.5041 59.3536 -151.3317 141.9941 -156.1483 -6.8335 63.2351 1.2461 -148.4749 2.8623 -59.1267 151.1523 -142.198 155.813 6.092 -67.7944 4.6191 148.5343 -4.8883 67.5252 -148.5597 143.9748 -143.6117 0.3034 0.3206 -62.339 149.634 63.1901 0.5304 -147.4965 -149.163 148.1774 0.1505 -2.3045 65.1719 -141.4053 -65.5134 1.9631 155.3859 145.8362 -146.6874 6.7354 -63.5664 -0.3007 147.3151 -0.8838 62.3819 -150.0023 147.5561 -149.1782 -1.5624 -65.0917 2.6209 161.0493 -2.1933 65.5193 -136.0522 147.04 -145.2475 13.181 65.452 -1.9897 -148.4964 2.0684 -65.3733 148.12 -146.5252 146.0331 -0.4736 67.7968 -4.6491 -148.5565 4.8655 -67.5804 148.5121 -143.9857 143.5685 -0.339 33.1368 149.568 -89.719 158.692 90.1552 -135.0303 -66.3834 12.0394 74.2197 -103.1611 -38.2641 144.3551 -174.2948 8.3244 177.6259 -2.7315 0.336 179.9786 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. saddle point Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.15803 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R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 3.35806 3.39257 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2.04874 1.96454 1.95859 1.91764 1.96572 1.96707 2.12197 1.95921 1.92041 2.12841 2.27565 2.04260 2.04222 2.02997 2.04247 2.02823 2.04265 2.02861 2.04359 2.02972 2.03009 -1.10230 -0.02344 2.57088 -0.04406 1.03479 -2.65407 2.48142 -2.72291 -0.12859 1.10496 0.00111 -2.74375 0.00400 -1.09985 2.43848 -2.43447 2.74486 0.00000 1.10121 0.02375 -2.57509 0.04296 -1.03450 2.64985 -2.48560 2.72012 0.12129 1.10097 -0.00378 -2.43850 -0.00043 -1.10518 2.74328 -2.74253 2.43591 0.00119 -1.18408 0.08473 2.59200 -0.08454 1.18427 -2.59165 2.50897 -2.50541 0.00186 -1.10558 0.00036 2.44004 -0.00095 1.10498 -2.73851 2.73764 -2.43961 0.00008 -0.00269 1.09973 -2.43458 -1.10315 -0.00072 2.74814 2.43480 -2.74597 0.00290 -1.10766 -0.02613 2.56817 -0.05168 1.02985 -2.65903 2.48390 -2.71775 -0.12345 1.10150 0.02085 -2.59458 0.04243 -1.03822 2.62954 -2.47949 2.72305 0.10762 0.08805 -1.17961 2.59579 1.18558 -0.08208 -2.58986 -2.51180 2.50372 -0.00406 -0.00400 1.08748 -2.60074 -1.10139 -0.00991 2.58505 2.60909 -2.58262 0.01234 1.10035 0.00041 -2.57919 -0.00084 -1.10078 2.60281 -2.60662 2.57663 -0.00297 1.10115 0.04502 -2.47665 0.02037 -1.03576 2.72576 -2.58507 2.64198 0.12032 0.03896 -1.13872 2.47224 1.14214 -0.03554 -2.70777 -2.54415 2.56135 -0.11088 1.10670 0.05033 -2.48472 0.02758 -1.02879 2.71934 -2.57544 2.65137 0.11632 -1.08779 0.01566 2.61621 0.00438 1.10783 -2.57480 2.59412 -2.58562 0.01494 -1.10351 -0.04919 2.48296 -0.02310 1.03122 -2.71981 2.59596 -2.63291 -0.10076 1.13544 -0.04626 -2.81292 0.03989 -1.14181 2.37471 -2.56421 2.53727 -0.22939 -1.10124 -0.02175 2.60142 -0.04188 1.03761 -2.62241 2.48196 -2.72174 -0.09857 0.00212 -1.10088 2.43375 1.10388 0.00088 -2.74767 -2.43588 2.74431 -0.00424 -0.08738 1.18011 -2.59514 -1.18542 0.08207 2.59001 2.51050 -2.50520 0.00274 -1.09932 -0.01970 2.58634 -0.04370 1.03591 -2.64124 2.47826 -2.72530 -0.11927 1.10366 0.02175 -2.59138 0.04996 -1.03196 2.63811 -2.48182 2.71945 0.10632 -1.18323 0.08062 2.59241 -0.08532 1.17854 -2.59285 2.51284 -2.50650 0.00530 0.00560 -1.08802 2.61161 1.10287 0.00926 -2.57430 -2.60338 2.58618 0.00263 -0.04022 1.13746 -2.46798 -1.14342 0.03426 2.71200 2.54532 -2.56018 0.11756 -1.10944 -0.00525 2.57113 -0.01542 1.08877 -2.61803 2.57534 -2.60365 -0.02727 -1.13606 0.04574 2.81083 -0.03828 1.14353 -2.37457 2.56633 -2.53505 0.23005 1.14235 -0.03473 -2.59176 0.03610 -1.14098 2.58517 -2.55735 2.54876 -0.00828 1.18328 -0.08114 -2.59280 0.08492 -1.17950 2.59203 -2.51302 2.50574 -0.00592 0.57832 2.61043 -1.56592 2.76973 1.57353 -2.35669 -1.15858 0.21017 1.29539 -1.80049 -0.66783 2.51948 -3.04201 0.14530 3.10016 -0.04767 0.00586 3.14122 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000112 0.000015 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.540091e-11 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 15 15 17 17 21 3 6 7 10 21 31 5 6 8 9 21 28 4 7 10 20 26 5 9 10 20 25 9 10 21 30 7 8 21 29 8 20 27 9 20 23 20 24 21 32 12 20 13 14 15 16 17 18 19 22 1.777 1.7953 1.7763 1.7953 1.6994 1.3564 1.7956 1.7914 1.7795 1.773 1.7003 1.3571 1.8057 1.8062 1.7745 1.7569 1.3658 1.7806 1.803 1.7811 1.7547 1.3677 1.7718 1.7907 1.7005 1.357 1.7747 1.7797 1.7038 1.3567 1.8049 1.758 1.3654 1.8028 1.7531 1.3696 1.7575 1.3729 1.7036 1.3566 2.3221 2.4643 1.0828 1.0852 1.4581 1.0842 1.3335 1.0813 1.0838 1.0829 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 3 3 3 6 6 7 7 7 10 21 5 5 5 6 6 8 8 9 9 21 1 1 1 4 4 7 7 10 10 20 3 3 3 5 5 9 9 10 10 20 2 2 2 4 4 9 9 9 10 21 1 1 1 2 2 7 7 8 8 21 1 1 1 3 3 3 6 6 8 20 2 2 2 6 6 6 7 7 9 20 2 2 2 4 4 5 5 5 8 20 1 1 1 3 3 3 4 4 5 21 12 11 11 11 13 13 14 12 12 16 15 15 18 3 3 3 4 4 4 7 7 8 9 1 1 1 2 2 5 5 6 6 10 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 12 12 12 12 12 12 15 15 15 17 17 17 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 6 21 31 10 31 10 21 31 31 31 6 8 28 9 28 21 28 21 28 28 4 20 26 7 26 10 26 20 26 26 5 9 25 20 25 10 25 20 25 25 4 10 30 21 30 10 21 30 30 30 2 8 29 7 29 21 29 21 29 29 8 20 27 6 8 27 20 27 27 27 7 20 23 9 20 23 9 23 23 23 4 20 24 8 24 8 20 24 24 24 4 5 32 5 21 32 21 32 32 32 20 13 14 15 14 15 15 16 17 17 18 19 19 8 9 11 7 8 11 9 11 11 11 2 5 22 10 22 6 22 10 22 22 108.4529 103.3657 127.6571 108.1013 119.0379 108.4616 103.3945 127.7419 118.8897 119.1692 108.0672 108.3569 118.8204 108.524 119.1231 103.4954 127.8151 103.2662 127.5519 119.2295 108.216 105.2618 122.2205 108.0418 121.7383 108.0587 121.2226 105.3065 122.5749 123.8221 107.5827 107.8848 122.4106 105.1295 121.759 107.5743 121.4501 105.1183 122.3445 124.5574 108.4686 108.0737 118.8675 103.5981 127.6486 108.5321 103.3085 127.5456 119.0747 119.2548 107.8672 108.3999 118.79 108.5345 119.1024 103.2828 127.6443 103.3424 127.9504 119.1466 108.1235 105.2457 122.1306 108.0691 107.8979 121.4126 105.2834 122.3507 121.8062 124.0393 107.7257 105.2716 122.0342 107.7208 105.2775 122.7038 108.0077 122.2404 121.1605 123.9616 108.4763 105.365 120.8213 108.1597 122.0118 108.3776 105.3845 121.079 121.6964 125.4725 108.4951 107.8901 118.7493 108.5162 103.3 127.636 103.4439 127.8738 119.1223 119.1293 83.1985 100.8348 100.8594 107.7501 113.2002 116.7553 114.8521 116.4378 123.44 120.0705 121.3904 121.2247 117.384 112.5597 112.2191 109.8728 112.6273 112.705 121.5804 112.2543 110.0308 121.9484 130.3853 117.0322 117.0106 116.3089 117.0252 116.2091 117.0354 116.2311 117.0893 116.2945 116.3158 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 6 6 6 21 21 21 31 31 31 3 3 3 10 10 10 31 31 31 10 10 10 21 21 21 31 31 31 6 6 6 7 7 7 31 31 31 3 3 3 7 7 7 31 31 31 6 6 6 8 8 8 28 28 28 5 5 5 9 9 9 28 28 28 5 5 5 21 21 21 28 28 28 6 6 6 21 21 21 28 28 28 8 8 8 9 9 9 28 28 28 1 1 1 7 7 7 26 26 26 4 4 4 10 10 10 26 26 26 7 7 7 20 20 20 26 26 26 1 1 1 10 10 10 26 26 26 3 3 3 20 20 20 25 25 25 3 3 3 10 10 10 25 25 25 9 9 9 20 20 20 25 25 25 5 5 5 10 10 10 25 25 25 10 10 10 21 21 21 30 30 30 2 2 2 9 9 9 30 30 30 4 4 4 9 9 9 30 30 30 2 2 2 21 21 21 29 29 29 1 1 1 21 21 21 29 29 29 7 7 7 8 8 8 29 29 29 1 1 1 3 3 3 27 27 27 1 1 1 6 6 6 27 27 27 6 6 6 7 7 7 23 23 23 2 2 2 6 6 6 23 23 23 2 2 2 5 5 5 24 24 24 3 3 3 4 4 4 32 32 32 20 20 20 12 12 12 12 12 11 11 13 13 14 14 12 12 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 21 21 21 21 21 21 21 21 21 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 21 21 21 21 21 21 21 21 21 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 20 20 20 20 20 20 20 20 20 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 20 20 20 20 20 20 20 20 20 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 21 21 21 21 21 21 21 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 21 21 21 21 21 21 21 21 21 8 8 8 8 8 8 8 8 8 20 20 20 20 20 20 20 20 20 9 9 9 9 9 9 9 9 9 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 12 12 12 20 20 20 20 20 15 15 15 15 15 15 17 17 17 4 20 26 4 20 26 4 20 26 2 8 29 2 8 29 2 8 29 8 20 27 8 20 27 8 20 27 4 5 32 4 5 32 4 5 32 2 5 22 2 5 22 2 5 22 4 10 30 4 10 30 4 10 30 1 7 29 1 7 29 1 7 29 7 20 23 7 20 23 7 20 23 4 20 24 4 20 24 4 20 24 1 10 22 1 10 22 1 10 22 5 9 25 5 9 25 5 9 25 6 8 27 6 8 27 6 8 27 5 21 32 5 21 32 5 21 32 8 9 11 8 9 11 8 9 11 2 21 30 2 21 30 2 21 30 2 8 24 2 8 24 2 8 24 1 21 32 1 21 32 1 21 32 7 8 11 7 8 11 7 8 11 8 20 24 8 20 24 8 20 24 1 3 32 1 3 32 1 3 32 1 6 22 1 6 22 1 6 22 3 20 27 3 20 27 3 20 27 9 20 23 9 20 23 9 20 23 5 10 22 5 10 22 5 10 22 2 9 23 2 9 23 2 9 23 4 9 11 4 9 11 4 9 11 4 5 24 4 5 24 4 5 24 3 4 11 3 4 11 3 4 11 3 7 11 3 7 11 3 7 11 2 6 22 2 6 22 2 6 22 13 14 15 3 4 7 8 9 16 17 16 17 16 17 18 19 18 -63.157 -1.3432 147.3006 -2.5247 59.289 -152.0671 142.175 -156.0112 -7.3674 63.3096 0.0637 -157.2051 0.2293 -63.0166 139.7146 -139.4851 157.2689 0.0001 63.0944 1.3605 -147.5417 2.4612 -59.2727 151.8252 -142.4145 155.8515 6.9494 63.0807 -0.2168 -139.7159 -0.0248 -63.3224 157.1786 -157.1354 139.5671 0.068 -67.8427 4.8549 148.5105 -4.8441 67.8536 -148.4909 143.7531 -143.5492 0.1063 -63.3448 0.0204 139.8042 -0.0543 63.3108 -156.9053 156.8555 -139.7793 0.0045 -0.1542 63.0101 -139.4914 -63.2057 -0.0415 157.457 139.5036 -157.3322 0.1663 -63.4644 -1.4973 147.1454 -2.9611 59.006 -152.3513 142.3173 -155.7156 -7.0729 63.1111 1.1946 -148.6586 2.431 -59.4855 150.6612 -142.0642 156.0193 6.1661 5.0449 -67.5867 148.7279 67.9288 -4.7027 -148.3881 -143.9158 143.4527 -0.2327 -0.2292 62.308 -149.0116 -63.1051 -0.5679 148.1126 149.4896 -147.9732 0.7073 63.0453 0.0234 -147.7765 -0.0481 -63.07 149.13 -149.3482 147.6299 -0.1701 63.0912 2.5793 -141.9013 1.1673 -59.3447 156.1747 -148.1135 151.3745 6.8939 2.2325 -65.2437 141.648 65.44 -2.0362 -155.1445 -145.769 146.7549 -6.3535 63.4094 2.8835 -142.3641 1.5803 -58.9456 155.8068 -147.5619 151.9122 6.6646 -62.326 0.897 149.8981 0.2509 63.474 -147.525 148.6319 -148.1451 0.856 -63.2265 -2.8184 142.263 -1.3233 59.0848 -155.8338 148.7376 -150.8543 -5.7729 65.0561 -2.6503 -161.1686 2.2855 -65.4208 136.0608 -146.9187 145.375 -13.1433 -63.0962 -1.2462 149.0502 -2.3993 59.4506 -150.2529 142.2059 -155.9442 -5.6477 0.1213 -63.0759 139.4437 63.2475 0.0502 -157.4302 -139.5654 157.2374 -0.243 -5.0067 67.6151 -148.6905 -67.9196 4.7022 148.3965 143.841 -143.5372 0.1571 -62.9863 -1.1287 148.1861 -2.5041 59.3536 -151.3317 141.9941 -156.1483 -6.8335 63.2351 1.2461 -148.4749 2.8623 -59.1267 151.1523 -142.198 155.813 6.092 -67.7944 4.6191 148.5343 -4.8883 67.5252 -148.5597 143.9748 -143.6117 0.3034 0.3206 -62.339 149.634 63.1901 0.5304 -147.4965 -149.163 148.1774 0.1505 -2.3045 65.1719 -141.4053 -65.5134 1.9631 155.3859 145.8362 -146.6874 6.7354 -63.5664 -0.3007 147.3151 -0.8838 62.3819 -150.0023 147.5561 -149.1782 -1.5624 -65.0917 2.6209 161.0493 -2.1933 65.5193 -136.0522 147.04 -145.2475 13.181 65.452 -1.9897 -148.4964 2.0684 -65.3733 148.12 -146.5252 146.0331 -0.4736 67.7968 -4.6491 -148.5565 4.8655 -67.5804 148.5121 -143.9857 143.5685 -0.339 33.1368 149.568 -89.719 158.692 90.1552 -135.0303 -66.3834 12.0394 74.2197 -103.1611 -38.2641 144.3551 -174.2948 8.3244 177.6259 -2.7315 0.336 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2TZVPP (5D, 7F) 1049 A 909 A 909 1486 1049 101 100 2808.6291102207 32 32 32 1.00e+00 60 F 0.000000 2.899230 0.000000 1.777007 3.408709 0.000000 2.902474 2.901761 1.805689 0.000000 2.899083 1.795593 2.893687 1.780569 0.000000 1.795268 1.791400 2.898327 3.416217 2.903174 0.000000 1.776307 2.894812 1.806171 2.922830 3.408865 1.774718 0.000000 2.899544 1.779517 2.919496 2.920086 2.898872 1.779706 1.804864 0.000000 3.405564 1.772986 2.917320 1.802955 1.771772 2.893219 2.918822 1.802822 0.000000 1.795303 2.902695 1.774483 1.781143 1.790659 2.906698 2.897948 3.412462 2.891780 0.000000 4.890791 5.151816 3.478969 3.698744 5.149006 4.992233 3.483003 3.703850 3.843702 4.988108 0.000000 5.970992 4.992217 4.786434 4.150975 5.157696 5.522209 4.607090 3.807462 3.485235 5.763344 2.322070 0.000000 5.434196 4.112498 4.523413 3.865314 4.551485 4.726834 4.079310 2.958437 2.791143 5.338628 2.740366 1.082754 0.000000 6.819838 5.883411 5.664301 5.194660 6.197792 6.292192 5.316824 4.561430 4.489967 6.763396 2.742109 1.085199 1.809914 0.000000 6.488103 5.449322 5.140581 4.107446 5.178924 6.254175 5.415074 4.641611 3.738994 5.870600 3.095561 1.458100 2.172527 2.152614 0.000000 5.963776 4.872965 4.647626 3.340052 4.340565 5.836849 5.151849 4.374023 3.118804 5.111588 3.417796 2.170063 2.509913 3.091860 1.084181 0.000000 7.749788 6.767834 6.308906 5.288446 6.414748 7.580509 6.670245 5.961537 5.049843 7.066210 3.957885 2.459129 3.332584 2.656481 1.333521 2.098234 0.000000 8.276330 7.297576 6.793079 5.616518 6.718960 8.225689 7.369737 6.688700 5.554190 7.384749 4.776112 3.444979 4.238217 3.734695 2.109395 2.440025 1.081285 0.000000 8.405341 7.468913 6.973059 6.133842 7.287213 8.160644 7.164366 6.479815 5.806901 7.890442 4.184335 2.714847 3.669668 2.457138 2.109787 3.070018 1.083759 1.849784 0.000000 2.808580 2.807760 1.756912 1.754655 2.807155 2.808020 1.757996 1.753114 1.757486 2.807404 2.464330 3.179551 2.783927 4.076103 3.742624 3.403240 5.010570 5.649864 5.613600 0.000000 1.699447 1.700266 2.728018 2.736022 1.700485 1.703793 2.728002 2.733088 2.723586 1.703636 5.548648 5.988318 5.285391 6.930249 6.343194 5.663944 7.641143 8.084739 8.401618 3.110200 0.000000 2.385824 2.385366 3.674605 3.682359 2.385832 2.389620 3.674404 3.679668 3.669039 2.389734 6.628328 7.025785 6.284815 7.968805 7.341830 6.614463 8.631778 9.029850 9.419398 4.193114 1.082915 0.000000 4.135508 2.761855 4.147998 4.140405 4.124383 2.770722 2.787576 1.369561 2.771470 4.781840 3.955595 3.652878 2.689366 4.140030 4.760560 4.758626 5.999883 6.855774 6.330004 2.762549 3.988497 4.829925 0.000000 4.778352 2.742749 4.157936 2.785639 2.745073 4.119643 4.157308 2.781361 1.372906 4.121838 4.219740 3.057866 2.379877 4.030439 3.054261 2.441865 4.276744 4.732317 5.058080 2.788199 3.968347 4.801801 3.232994 0.000000 4.134978 4.125064 2.788956 1.367655 2.757613 4.783800 4.153084 4.143387 2.773849 2.765774 3.958616 4.283148 4.289875 5.323327 3.793828 2.903773 4.750172 4.847135 5.692837 2.769790 3.985818 4.825509 5.233498 3.244353 0.000000 2.758847 4.774363 1.365797 2.778589 4.123540 4.122273 2.772205 4.137670 4.140749 2.761144 3.561823 5.333159 5.314136 6.112190 5.610847 5.211214 6.612948 7.046494 7.213719 2.761057 3.980391 4.822085 5.238124 5.259040 3.257231 0.000000 2.756713 4.123025 2.774398 4.142339 4.774181 2.758127 1.365403 2.778404 4.143007 4.121998 3.573537 5.046449 4.630509 5.530361 6.057170 6.000526 7.221458 8.017577 7.544443 2.764443 3.978457 4.819250 3.255120 5.258824 5.247058 3.225799 0.000000 4.052390 1.357067 4.755485 4.128196 2.723072 2.723429 4.124866 2.823042 2.813895 4.053932 6.325024 5.823028 4.845320 6.647846 6.257634 5.691045 7.533579 8.038051 8.220329 4.093915 2.643097 2.849154 3.342027 3.307345 5.233012 6.120914 5.238948 0.000000 2.722029 2.722811 4.125168 4.762541 4.055230 1.356656 2.816231 2.824454 4.123067 4.057051 6.099963 6.603720 5.738449 7.271062 7.452359 7.094354 8.776751 9.468614 9.294220 4.094711 2.644806 2.852307 3.357083 5.230481 6.129500 5.232670 3.337513 3.111708 0.000000 4.052134 2.723670 4.123123 2.821998 1.357010 4.054935 4.755639 4.126085 2.812649 2.722057 6.320741 6.067085 5.482002 7.124481 5.846924 4.889243 6.978788 7.112234 7.933094 4.093011 2.643581 2.850225 5.233832 3.310808 3.333023 5.239161 6.120585 3.104933 5.029918 0.000000 1.356363 4.050567 2.818245 4.129673 4.049564 2.725177 2.818599 4.128528 4.751346 2.723184 5.954786 7.246572 6.734287 8.050892 7.788891 7.272851 9.026916 9.542481 9.662232 4.094511 2.640981 2.848507 5.251679 6.122507 5.247784 3.337941 3.336518 5.026783 3.107000 5.025310 0.000000 2.721426 4.054596 2.815836 2.824802 2.722340 4.056630 4.124231 4.758680 4.121563 1.356563 6.094151 6.951357 6.602095 7.969706 6.891767 6.049527 8.000325 8.182292 8.881764 4.093980 2.644360 2.852133 6.127818 5.233877 3.348623 3.341763 5.231644 5.028481 5.028926 3.110309 3.103073 0.000000 C4H6B11F10I(1-,2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 483.8523019999998 AuxInfo=1/0/N:17,15,12,21,1,6,10,2,5,7,3,8,4,9,20,31,29,32,28,30,27,26,23,25,24,11/E:(5,6,7,8,9)(10,11,12,13,14)(16,17,18,19,20)(21,22,23,24,25)/CRV:1.3,2.3,4.6,5.6,6.6,7.6,8.6,9.6,10.6,11.6,12.6,13.6,14.6,15.6,26.2/rA:32nB6B6B6B6B6B6B6B6B6B6I2CHHC3HC3HHB6C6HFFFFFFFFFF/rB:;s1;s3;s2s4;s1s2;s1s3s6;s2s6s7;s2s4s5s8;s1s3s4s5;;s11;s12;s12;s12;s15;s15;s17;s17;s3s4s7s8s9s11;s1s2s5s6s10;s21;s8;s9;s4;s3;s7;s2;s6;s5;s1;s10;/rC:2.3769,-1.191,.3947;1.9325,1.2243,-1.1462;.79,-.9991,1.1712;.4319,.7664,1.2948;1.8131,1.6457,.5952;2.2781,-.529,-1.2711;.9104,-1.4242,-.5801;.627,.0799,-1.5367;.3481,1.4328,-.3783;2.0852,.154,1.5476;-2.501,-1.1115,.049;-3.0462,.9042,-.9667;-2.1568,1.0811,-1.5583;-3.9037,.6078,-1.5621;-3.3361,1.869,.0874;-2.4843,2.2555,.6356;-4.5718,2.2405,.424;-4.7506,2.9307,1.237;-5.4365,1.8661,-.1113;-.2152,-.1937,-.0236;2.836,.4062,.0393;3.8981,.6164,.0608;.0201,.0615,-2.7643;-.4527,2.5016,-.6967;-.3167,1.2931,2.3111;.3139,-1.8946,2.086;.533,-2.6525,-1.0418;2.5644,2.0835,-1.9853;3.1672,-.9617,-2.1999;2.3575,2.8117,1.0259;3.3357,-2.1056,.6839;2.8339,.2191,2.677; 0.2605685 0.1489489 0.1384178 1 -1726.33330242 0.7594 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 53. CalDSu exits because no D1Ps are significant. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.64D-13 1.01D-09 XBig12= 6.66D+02 1.83D+01. AX will form 20 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.64D-13 1.01D-09 XBig12= 6.17D+01 1.34D+00. 97 vectors produced by pass 2 Test12= 1.64D-13 1.01D-09 XBig12= 2.37D+00 2.25D-01. 96 vectors produced by pass 3 Test12= 1.64D-13 1.01D-09 XBig12= 8.14D-02 4.49D-02. 96 vectors produced by pass 4 Test12= 1.64D-13 1.01D-09 XBig12= 1.67D-03 7.96D-03. 96 vectors produced by pass 5 Test12= 1.64D-13 1.01D-09 XBig12= 2.73D-05 5.55D-04. 96 vectors produced by pass 6 Test12= 1.64D-13 1.01D-09 XBig12= 3.13D-07 3.66D-05. 91 vectors produced by pass 7 Test12= 1.64D-13 1.01D-09 XBig12= 3.32D-09 3.19D-06. 49 vectors produced by pass 8 Test12= 1.64D-13 1.01D-09 XBig12= 3.01D-11 3.24D-07. 20 vectors produced by pass 9 Test12= 1.64D-13 1.01D-09 XBig12= 2.87D-13 4.62D-08. 6 vectors produced by pass 10 Test12= 1.64D-13 1.01D-09 XBig12= 5.79D-15 5.04D-09. 6 vectors produced by pass 11 Test12= 1.64D-13 1.01D-09 XBig12= 1.23D-14 5.33D-09. 6 vectors produced by pass 12 Test12= 1.64D-13 1.01D-09 XBig12= 3.44D-15 2.36D-09. 6 vectors produced by pass 13 Test12= 1.64D-13 1.01D-09 XBig12= 1.57D-14 5.24D-09. 6 vectors produced by pass 14 Test12= 1.64D-13 1.01D-09 XBig12= 4.72D-15 2.62D-09. 6 vectors produced by pass 15 Test12= 1.64D-13 1.01D-09 XBig12= 1.00D-14 4.68D-09. 6 vectors produced by pass 16 Test12= 1.64D-13 1.01D-09 XBig12= 5.31D-15 2.96D-09. 6 vectors produced by pass 17 Test12= 1.64D-13 1.01D-09 XBig12= 6.78D-15 4.32D-09. 6 vectors produced by pass 18 Test12= 1.64D-13 1.01D-09 XBig12= 1.42D-14 6.08D-09. 2 vectors produced by pass 19 Test12= 1.64D-13 1.01D-09 XBig12= 2.19D-15 1.94D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 895 with 99 vectors. Isotropic polarizability for W= 0.000000 267.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 412.425 -38.797 213.552 0.703 1.014 176.190 385.444 -18.398 310.397 -0.149 -4.017 266.569 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 B B B B B B B B B B I C H H C H C H H B C H F F F F F F F F F F 11 11 11 11 11 11 11 11 11 11 127 13 1 1 13 1 13 1 1 11 13 1 19 19 19 19 19 19 19 19 19 19 0.00783 0.01352 -0.00403 -0.00475 0.01235 0.00830 -0.00414 -0.00481 -0.00418 0.00791 0.00030 0.14810 -0.00351 -0.00342 -0.01052 0.00012 0.00996 -0.00087 -0.00083 0.17420 -0.00260 0.00047 0.02376 0.03320 0.01980 0.00527 0.00730 0.01268 0.00841 0.01188 0.00649 0.00761 11.23479 19.39898 -5.77413 -6.81838 17.71422 11.91191 -5.94506 -6.89620 -6.00039 11.34781 0.27222 166.49214 -15.67516 -15.30225 -11.82255 0.54131 11.19557 -3.89715 -3.72371 249.86365 -2.91867 2.09320 99.98132 139.67878 83.32107 22.18365 30.71794 53.35265 35.40442 49.99244 27.30329 32.00136 4.00885 6.92204 -2.06035 -2.43297 6.32087 4.25047 -2.12134 -2.46074 -2.14109 4.04918 0.09714 59.40854 -5.59329 -5.46022 -4.21858 0.19315 3.99486 -1.39060 -1.32871 89.15756 -1.04146 0.74691 35.67582 49.84086 29.73103 7.91568 10.96092 19.03755 12.63318 17.83855 9.74249 11.41888 3.74752 6.47080 -1.92604 -2.27437 5.90883 3.97339 -1.98306 -2.30032 -2.00152 3.78522 0.09080 55.53580 -5.22867 -5.10428 -3.94358 0.18056 3.73444 -1.29995 -1.24210 83.34554 -0.97356 0.69822 33.35018 46.59183 27.79292 7.39967 10.24640 17.79653 11.80964 16.67568 9.10740 10.67451 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 0.003198 0.002029 0.001403 -0.002419 0.001287 0.002540 0.001846 -0.002119 -0.005173 0.001851 0.074183 -0.094976 0.006349 0.008584 0.005982 -0.001239 -0.038292 -0.005572 0.003105 0.139289 0.005547 0.002052 -0.021866 -0.014288 -0.014913 0.001566 -0.009996 0.013102 0.012937 0.007717 0.010981 0.007571 -0.000635 -0.000709 -0.001025 -0.005124 0.000099 -0.002031 0.004929 -0.010024 0.016549 -0.002107 -0.037210 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9.07816 9.12739 9.12916 9.14535 9.14606 9.15699 9.16226 9.16296 9.16731 9.17473 9.18288 9.19354 9.19584 9.19698 9.19992 9.28168 14.99424 15.45695 15.47502 15.66863 15.67412 15.77633 15.78514 15.90597 15.97222 16.24065 16.25593 23.14044 23.41330 23.81637 23.84949 34.68141 34.86474 34.94801 43.14680 57.66846 57.68427 57.71070 57.71155 57.75188 57.81318 57.82372 57.82659 57.84050 57.85445 117.72519 2-A. -0.1228 0.1613 0.9792 0.4301 0.8979 -0.094 0.8944 -0.4096 0.1796 -0.0028 -0.0016 0.0044 -0.481 -0.277 0.758 -0.171 -0.099 0.27 -0.16 -0.092 0.253 1 B 11 0.4175 -9.0E-4 0.9087 -0.328 0.9324 0.1516 0.8474 0.3613 -0.389 -0.0022 -0.0014 0.0036 -0.379 -0.231 0.61 -0.135 -0.083 0.218 -0.126 -0.077 0.204 2 B 11 -0.2321 0.6651 0.7098 0.8454 0.4988 -0.1909 0.481 -0.5558 0.678 -0.0076 1.0E-4 0.0075 -1.308 0.017 1.292 -0.467 0.006 0.461 -0.436 0.006 0.431 3 B 11 -0.2553 0.8814 -0.3974 0.9525 0.1586 -0.2601 0.1663 0.445 0.88 -0.0096 -0.0023 0.0119 -1.635 -0.401 2.036 -0.583 -0.143 0.727 -0.545 -0.134 0.679 4 B 11 -0.5659 0.3258 0.7573 -0.2963 0.7768 -0.5556 0.7694 0.5389 0.3431 -0.0025 -0.0012 0.0037 -0.436 -0.202 0.638 -0.155 -0.072 0.228 -0.145 -0.067 0.213 5 B 11 0.4123 0.8601 0.3004 0.2711 -0.4306 0.8609 0.8698 -0.2736 -0.4107 -0.0028 -0.0013 0.0041 -0.487 -0.219 0.706 -0.174 -0.078 0.252 -0.162 -0.073 0.235 6 B 11 0.1445 -0.208 0.9674 0.8404 0.5419 -0.009 -0.5224 0.8143 0.2531 -0.0078 -3.0E-4 0.0081 -1.334 -0.046 1.38 -0.476 -0.017 0.493 -0.445 -0.016 0.46 7 B 11 -0.2257 0.973 -0.0494 0.9333 0.2304 0.2753 -0.2792 -0.016 0.9601 -0.0104 -0.003 0.0135 -1.785 -0.518 2.303 -0.637 -0.185 0.822 -0.595 -0.173 0.768 8 B 11 -0.0811 0.2183 0.9725 0.9938 -0.0571 0.0957 0.0765 0.9742 -0.2123 -0.0128 -0.0053 0.0181 -2.198 -0.9 3.099 -0.784 -0.321 1.106 -0.733 -0.3 1.034 9 B 11 0.4333 0.7119 -0.5527 -0.4299 0.7023 0.5675 0.7921 -0.0083 0.6103 -0.0027 -0.0015 0.0042 -0.462 -0.256 0.719 -0.165 -0.091 0.256 -0.154 -0.086 0.24 10 B 11 0.4503 0.8434 -0.2932 -0.1487 0.3946 0.9068 0.8804 -0.3647 0.3031 -0.0623 -0.0511 0.1135 -6.701 -5.496 12.197 -2.391 -1.961 4.352 -2.235 -1.833 4.068 11 I 127 -0.3184 0.3344 0.887 0.9162 0.3487 0.1974 -0.2433 0.8755 -0.4174 -0.1198 -0.1152 0.2351 -16.077 -15.465 31.541 -5.737 -5.518 11.255 -5.363 -5.158 10.521 12 C 13 0.3112 0.5911 0.7441 -0.6725 0.6902 -0.2671 0.6715 0.4173 -0.6123 -0.0179 -0.0028 0.0207 -9.573 -1.496 11.069 -3.416 -0.534 3.95 -3.193 -0.499 3.692 13 H 1 -0.5849 0.2505 0.7714 0.1879 0.9671 -0.1716 0.789 -0.0446 0.6127 -0.0167 -0.0066 0.0234 -8.929 -3.535 12.464 -3.186 -1.261 4.448 -2.978 -1.179 4.158 14 H 1 0.1277 0.8792 -0.4591 0.9396 0.041 0.3399 -0.3176 0.4747 0.8208 -0.0248 0.005 0.0199 -3.334 0.666 2.668 -1.19 0.238 0.952 -1.112 0.222 0.89 15 C 13 -0.0953 -0.5715 0.8151 0.9714 0.1255 0.2016 -0.2175 0.8109 0.5432 -0.0039 -0.0015 0.0054 -2.065 -0.826 2.891 -0.737 -0.295 1.032 -0.689 -0.275 0.964 16 H 1 0.9184 0.2153 0.3318 -0.3869 0.6637 0.6401 0.0824 0.7163 -0.6929 -0.0397 -0.0354 0.0751 -5.329 -4.755 10.084 -1.902 -1.697 3.598 -1.778 -1.586 3.364 17 C 13 0.9753 0.1029 0.1956 -0.078 -0.6679 0.7402 -0.2068 0.7371 0.6434 -0.0062 -9.0E-4 0.007 -3.292 -0.462 3.754 -1.175 -0.165 1.339 -1.098 -0.154 1.252 18 H 1 -0.3663 0.1594 0.9167 -0.3368 0.8957 -0.2903 0.8674 0.4152 0.2744 -0.0046 -4.0E-4 0.005 -2.478 -0.196 2.673 -0.884 -0.07 0.954 -0.826 -0.065 0.892 19 H 1 -0.1866 0.9824 0.0081 -0.0256 -0.0131 0.9996 0.9821 0.1863 0.0276 -0.0737 -0.0734 0.1471 -12.626 -12.563 25.189 -4.505 -4.483 8.988 -4.212 -4.191 8.402 20 B 11 -0.0949 0.3935 0.9144 -0.1671 0.8992 -0.4043 0.9814 0.1912 0.0196 -0.0033 -0.0026 0.0059 -0.441 -0.346 0.787 -0.157 -0.124 0.281 -0.147 -0.116 0.263 21 C 13 -0.0976 0.4734 0.8754 -0.041 0.877 -0.4788 0.9944 0.0826 0.0661 -0.0011 -0.001 0.0021 -0.561 -0.553 1.113 -0.2 -0.197 0.397 -0.187 -0.184 0.371 22 H 1 0.8615 -0.458 -0.2193 0.4469 0.8889 -0.1007 0.2411 -0.0113 0.9704 -0.0271 -0.0234 0.0505 -13.62 -11.757 25.378 -4.86 -4.195 9.055 -4.543 -3.922 8.465 23 F 19 0.9029 0.3011 -0.3067 0.2216 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0.0332 -8.613 -8.071 16.684 -3.073 -2.88 5.953 -2.873 -2.692 5.565 30 F 19 -0.1211 0.2215 0.9676 0.5184 0.8454 -0.1286 0.8465 -0.486 0.2172 -0.0101 -0.0087 0.0188 -5.055 -4.39 9.445 -1.804 -1.566 3.37 -1.686 -1.464 3.15 31 F 19 -548.4621 -5.6872 -5.1578 -0.0007 -0.0007 -0.0006 1.7538 14.0172 45.8718 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -548.4621 13.9796 45.8707 63.7507 72.7630 117.8738 132.2891 164.3784 169.5463 172.5717 178.2652 178.5559 179.9035 180.8593 182.1973 182.3473 183.8989 186.1502 188.5350 189.4698 193.5572 207.1701 224.4457 228.1690 247.0465 273.4809 395.6686 396.9258 398.6520 400.2187 426.3340 441.9305 469.6437 469.9766 494.0890 496.4691 534.3607 558.4744 621.2273 626.1826 628.1753 641.0322 647.1734 664.3554 680.4139 713.2218 713.8773 764.3998 773.6788 794.4620 797.5644 804.4251 811.1959 816.1230 823.5950 825.4573 830.8434 839.5560 842.1407 858.5416 865.9201 929.8369 965.1833 978.4108 1004.6809 1027.1763 1030.0286 1061.1140 1075.4223 1205.4281 1219.1849 1226.4933 1236.9902 1247.0745 1253.9215 1255.9978 1256.7810 1325.0354 1325.9719 1330.6028 1361.8916 1437.7451 1486.5237 1684.0095 3138.5908 3161.0872 3193.5628 3204.3793 3232.1782 3251.3911 9.0760 5.8753 17.8880 4.9756 11.7508 3.4884 19.2596 4.7987 18.5744 8.4438 18.4152 18.8798 18.6672 16.6041 17.8950 18.4811 18.1297 10.9354 18.7248 18.7143 18.7460 11.8330 16.3148 8.1834 2.9820 6.1275 12.7883 13.0100 14.7497 14.8735 8.1243 2.1055 16.1440 16.0866 7.6309 7.5114 11.7856 7.6311 11.2160 9.5376 10.9389 6.3948 6.2776 11.1132 1.4976 10.1315 9.6378 11.1749 11.1936 7.6725 6.0515 11.2114 10.7999 5.8837 10.7155 10.4503 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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