Gaussian 16 GINC-PAUL10 MY119NOKO Title ES64L-G16RevC.02 26-Apr-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 38 38 193 193 1251 (5D, 7F) def2TZVPP 108 108 C1[X(C7H8B12I11)] C1[X(C7H8B12I11)] RB3LYP def2TZVPP FTS # opt=(ts,noeigentest,calcfc) freq=noraman pop=npa b3lyp/def2tzvpp empiricaldispersion=gd3bj scf=(maxconventionalcycles=150,xqc) 1609.75607 -1 1 AuxInfo=1/0/N:35,28,30,26,27,32,25,2,1,8,12,3,7,9,5,10,6,11,4,13,19,23,14,18,20,16,21,17,22,15/E:(2,3)(4,5)(10,11)(12,13)(14,15)(16,17)(21,22)(23,24)(25,26)(27,28)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.6,9.6,10.6,11.6,12.6,13.6,14.6,15.6,16.6,17.6,18.6,19.6,20.2/rA:38nB6B6B6B6B6B6B6B6B6B6B6B6I2IIIIIIIIIIHC3C3C3C3HC3HC3HHCHHH/rB:s1;s2;;s1s4;s4s5;s2s3s6;s1s2s3;s1s4s5s8;s3s4s8s9;s3s4s6s7s10;s1s2s5s6s7;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s2;s25;s25;s26;s26;s27;s27;s28s30;s28;s30;s32;s35;s35;s35;/rC:-.1918,.6776,1.365;1.2818,-.0053,.642;.7098,-1.3575,-.3807;-1.8065,.0159,-.8747;-1.2631,1.3761,.1534;-.4749,1.0765,-1.4327;1.0838,.2329,-1.1203;-.0924,-1.0725,1.182;-1.6368,-.2123,.8921;-1.0792,-1.4925,-.2381;-.3528,-.6932,-1.6641;.5151,1.5095,-.0187;.3391,1.4866,3.3737;1.9896,-3.0983,-.6882;-3.7613,.0326,-1.8276;-2.4993,3.1176,.5928;-.7315,2.4436,-3.1066;2.8429,.5314,-2.3773;-.0386,-2.4541,2.8959;-3.334,-.4312,2.2432;-2.1073,-3.4049,-.387;-.4407,-1.5929,-3.6433;1.3703,3.5344,.1119;1.9031,.8117,2.7163;2.681,.0321,1.4285;3.1437,-1.0796,2.1886;3.647,1.0521,1.1917;4.4207,-1.1235,2.7353;2.4781,-1.9213,2.3597;4.9227,1.0053,1.7392;3.381,1.9029,.5705;5.336,-.0811,2.5262;4.7185,-1.9954,3.3239;5.6196,1.8232,1.5369;6.7319,-.146,3.0842;7.1065,.8535,3.3532;6.7839,-.7914,3.9737;7.4266,-.5626,2.3336; /software/all/Gaussian/g16.C02/bin/g16 /software/all/Gaussian/g16.C02/bin/l1.exe "/work/g16/my119noko/8801664/Gau-3654231.inp" -scrdir="/work/g16/my119noko/8801664/" Mem=187GB CPU=0-63,128-191 Chk=/home/sc.uni-leipzig.de/my119noko/g16/chk/B12I11_Toluol_scan_TS.chk # opt=(ts,noeigentest,calcfc) freq=noraman pop=npa b3lyp/def2tzvpp emp 1/5=1,10=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=-5,124=41,140=1/1,2,3 4//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=1,10=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=-5,124=41/1,2,3 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=1,11=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 R51 R52 R53 R54 R55 R56 R57 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 13 25 25 26 26 27 27 28 28 30 30 32 35 35 35 2 5 8 9 12 13 3 7 8 12 25 7 8 10 11 14 5 6 9 10 11 15 6 9 12 16 7 11 12 17 11 12 18 9 10 19 10 20 11 21 22 23 24 26 27 28 29 30 31 32 33 32 34 35 36 37 38 1.7778 1.7616 1.7625 1.7617 1.7625 2.2296 1.7893 1.7893 1.8218 1.8218 1.6055 1.7933 1.7796 1.7997 1.7937 2.1825 1.7895 1.7914 1.7895 1.7915 1.7998 2.1748 1.7963 1.7911 1.7915 2.1804 1.7997 1.7889 1.7796 2.1764 1.7937 1.7795 2.1825 1.7914 1.7796 2.202 1.7964 2.1804 1.7888 2.1764 2.1758 2.202 1.8259 1.424 1.4247 1.3898 1.0866 1.389 1.0865 1.4028 1.0933 1.4037 1.0934 1.5048 1.1008 1.1002 1.1043 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 2 2 2 5 5 8 8 9 9 12 1 1 1 3 3 7 7 8 8 12 2 2 2 7 7 7 8 8 10 11 5 5 5 6 6 6 9 9 10 11 1 1 1 4 4 6 6 9 9 12 4 4 4 5 5 5 7 11 11 12 2 2 2 3 3 3 6 11 11 12 1 1 1 2 2 2 3 3 9 10 1 1 1 4 4 5 5 5 8 10 3 3 3 4 4 8 8 9 9 11 3 3 3 4 4 6 6 7 7 10 1 1 1 2 2 2 5 5 6 7 1 2 2 26 25 25 28 25 25 30 26 26 32 27 27 32 28 28 30 32 32 32 36 36 37 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 25 25 25 26 26 26 27 27 27 28 28 28 30 30 30 32 32 32 35 35 35 35 35 35 5 9 13 8 13 12 13 12 13 13 3 7 25 12 25 8 25 12 25 25 10 11 14 8 10 14 11 14 14 14 10 11 15 9 10 15 11 15 15 15 4 6 16 12 16 9 16 12 16 16 7 12 17 7 11 17 17 12 17 17 6 11 18 6 12 18 18 12 18 18 3 10 19 9 10 19 9 19 19 19 4 10 20 8 20 8 10 20 20 20 4 9 21 8 21 11 21 11 21 21 4 6 22 7 22 10 22 10 22 22 6 7 23 5 6 23 7 23 23 23 24 26 27 27 28 29 29 30 31 31 32 33 33 32 34 34 30 35 35 36 37 38 37 38 38 112.1271 112.1277 107.9598 110.8923 128.3588 111.3786 116.1267 110.8947 128.3488 116.139 104.9372 104.9353 120.9437 106.6497 125.1835 106.647 125.1547 106.0904 121.7213 121.6724 109.2176 108.5702 119.7277 108.3134 107.8499 121.7995 107.576 121.0497 122.2926 122.819 108.2139 107.8319 121.254 108.213 107.9008 121.809 107.8333 121.2525 121.8081 122.4677 106.1656 105.9203 121.5242 107.6245 123.4155 107.9253 124.0515 108.225 120.4568 121.5107 108.1935 108.0627 121.5885 107.7577 108.0098 121.5065 122.0076 107.7904 122.0017 121.5896 109.2156 108.5709 119.7546 107.8548 108.312 121.7975 122.2768 107.581 122.7903 121.0651 105.9971 106.6112 122.9271 108.7226 108.6591 125.4382 108.8675 124.8918 116.6344 119.1187 106.1641 105.918 121.5239 107.6235 123.4213 108.2233 107.9223 120.4645 121.5041 124.0505 108.1949 107.7555 122.0098 108.0589 121.586 107.7923 121.5934 108.009 121.5071 121.9994 108.0917 108.3133 121.4405 108.0917 121.9564 108.1291 121.5993 108.3155 121.4398 121.5975 106.6077 105.9989 122.9016 108.7212 108.6614 125.4261 108.863 116.6315 119.1412 124.9118 75.2567 121.7684 121.7497 115.2956 122.2218 119.3246 118.4507 122.2166 119.3148 118.4661 121.1556 119.1544 119.6818 121.1627 119.1524 119.6767 117.814 121.1921 120.9571 111.5375 111.6501 110.3547 108.599 107.1337 107.3703 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 5 5 5 9 9 9 13 13 13 2 2 2 8 8 8 13 13 13 5 5 5 12 12 12 13 13 13 2 2 2 12 12 12 13 13 13 8 8 8 9 9 9 13 13 13 2 5 8 9 12 1 1 1 12 12 12 25 25 25 1 1 1 8 8 8 25 25 25 7 7 7 12 12 12 25 25 25 3 3 3 8 8 8 25 25 25 1 1 3 3 7 7 8 8 12 12 8 8 8 10 10 10 14 14 14 7 7 7 11 11 11 14 14 14 2 2 2 7 7 7 14 14 14 2 2 2 8 8 8 14 14 14 10 10 10 11 11 11 15 15 15 9 9 9 10 10 10 15 15 15 6 6 6 11 11 11 15 15 15 5 5 5 6 6 6 15 15 15 5 5 5 9 9 9 15 15 15 1 1 1 9 9 9 16 16 16 6 6 6 12 12 12 16 16 16 4 4 4 9 9 9 16 16 16 4 4 4 5 5 5 17 17 17 5 5 5 12 12 12 17 17 17 4 4 4 11 11 11 17 17 17 2 2 2 12 12 12 18 18 18 3 3 3 11 11 11 18 18 18 2 2 2 3 3 3 19 19 19 1 1 1 2 2 2 19 19 19 1 1 1 5 5 5 20 20 20 8 8 8 9 9 9 21 21 21 2 2 27 27 2 2 26 26 25 25 29 29 25 25 31 31 26 26 33 33 27 27 34 34 28 28 28 30 30 30 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 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 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 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 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 30 30 30 30 32 32 32 32 32 32 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 25 25 25 25 25 25 25 25 25 25 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 11 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 26 26 26 26 27 27 27 27 28 28 28 28 30 30 30 30 32 32 32 32 32 32 32 32 35 35 35 35 35 35 3 7 25 3 7 25 3 7 25 4 6 16 4 6 16 4 6 16 3 10 19 3 10 19 3 10 19 4 10 20 4 10 20 4 10 20 6 7 23 6 7 23 6 7 23 24 24 24 24 24 10 11 14 10 11 14 10 11 14 6 11 18 6 11 18 6 11 18 9 10 19 9 10 19 9 10 19 5 6 23 5 6 23 5 6 23 26 27 26 27 26 27 26 27 26 27 6 12 18 6 12 18 6 12 18 1 9 19 1 9 19 1 9 19 4 9 21 4 9 21 4 9 21 4 6 22 4 6 22 4 6 22 1 12 16 1 12 16 1 12 16 7 12 17 7 12 17 7 12 17 1 8 20 1 8 20 1 8 20 3 8 21 3 8 21 3 8 21 3 7 22 3 7 22 3 7 22 7 11 17 7 11 17 7 11 17 8 10 20 8 10 20 8 10 20 2 7 23 2 7 23 2 7 23 2 3 18 2 3 18 2 3 18 3 10 22 3 10 22 3 10 22 1 2 23 1 2 23 1 2 23 4 10 22 4 10 22 4 10 22 1 5 23 1 5 23 1 5 23 4 5 20 4 5 20 4 5 20 4 11 21 4 11 21 4 11 21 3 11 21 3 11 21 3 11 21 6 7 22 6 7 22 6 7 22 28 29 28 29 30 31 30 31 32 33 32 33 32 34 32 34 30 35 30 35 28 35 28 35 36 37 38 36 37 38 -64.5256 -2.042 146.6873 2.0414 64.5251 -146.7457 148.7502 -148.7662 -0.0369 64.8026 2.1609 -146.9366 -2.3458 -64.9874 145.9151 -156.927 140.4314 -8.6661 66.0457 2.463 -140.4951 -0.0036 -63.5863 153.4556 -135.9713 160.4459 17.4879 -64.8019 -2.1624 146.9287 2.3445 64.984 -145.9249 156.9415 -140.419 8.6722 63.59 0.0082 -153.4511 -2.4573 -66.0391 140.5016 -160.4481 135.97 -17.4892 -0.0335 -139.6292 66.8996 139.5492 -66.9656 -1.0928 62.3951 -149.3661 -62.2279 1.26 149.4988 145.9638 -150.5483 -2.3095 1.0954 -62.3964 149.3772 62.2283 -1.2635 -149.4898 -145.9125 150.5957 2.3693 -63.0932 1.0608 151.6039 -1.2944 62.8596 -146.5973 143.8646 -151.9814 -1.4383 63.0946 -1.0546 -151.6304 1.2941 -62.8551 146.5691 -143.8859 151.9649 1.3891 96.4128 -96.6219 -45.8074 121.158 -121.4257 45.5397 26.4857 -166.549 166.3214 -26.7132 -63.0583 0.0076 147.647 0.0056 63.0715 -149.2891 149.3274 -147.6067 0.0327 -0.0025 62.5302 -152.7923 -63.4157 -0.8831 143.7944 147.9007 -149.5666 -4.8891 63.0759 -0.1714 -148.0906 -0.4843 -63.7316 148.3492 -149.6224 147.1304 -0.7888 -64.4124 -1.0113 147.1196 0.535 63.9361 -147.933 148.5385 -148.0603 0.0705 1.2963 63.7245 -146.2091 -61.8787 0.5496 150.616 149.3755 -148.1963 1.8701 62.919 -0.1651 -148.0919 -0.7743 -63.8584 148.2148 -149.2177 147.6982 -0.2286 -1.2998 -63.7277 146.2118 61.8775 -0.5504 -150.611 -149.3767 148.1954 -1.8652 -62.912 0.1722 148.096 0.7778 63.8619 -148.2142 149.2215 -147.6944 0.2295 63.4445 -0.0133 -148.2837 0.0118 -63.4461 148.2835 -148.2715 148.2706 0.0002 -1.3768 61.9855 -149.4885 -63.7749 -0.4125 148.1135 146.7268 -149.9109 -1.3848 62.898 0.0016 -150.8046 -0.0003 -62.8967 146.2971 -146.3015 150.8021 -0.0042 -64.1886 -0.8892 147.0946 -0.8189 62.4805 -149.5357 145.0569 -151.6437 -3.6599 -63.0819 0.4752 149.5912 0.1677 63.7248 -147.1592 148.0856 -148.3572 0.7587 -63.1912 0.6672 148.7386 0.3415 64.2 -147.7287 148.4711 -147.6704 0.4009 1.5656 64.2299 -143.0497 -62.2201 0.4442 153.1646 149.492 -147.8437 4.8767 64.4138 1.0107 -147.1193 -0.5316 -63.9347 147.9353 -148.5282 148.0687 -0.0613 -0.0095 -62.5395 152.7648 63.4092 0.8791 -143.8166 -147.931 149.5389 4.8433 64.1884 0.8194 -145.0583 0.8922 -62.4768 151.6454 -147.0659 149.565 3.6873 -1.5733 62.2128 -149.4943 -64.237 -0.4509 147.842 143.0617 -153.1522 -4.8593 1.38 -61.9852 149.4935 63.7751 0.41 -148.1114 -146.7174 149.9174 1.3961 -64.1953 -0.3371 147.7327 -0.6663 63.1919 -148.7383 147.6678 -148.474 -0.4042 171.8569 -8.7816 4.1041 -176.5344 -171.8462 8.7451 -4.0909 176.5005 -2.0033 179.0393 178.6298 -0.3276 1.9761 -179.0699 -178.6104 0.3436 -0.384 -178.2001 178.568 0.7519 0.3968 178.2183 -178.5518 -0.7303 -147.3724 -25.666 93.6656 34.8801 156.5865 -84.0819 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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 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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|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 1453 A 1251 A 2304 1453 7892.8871274170 38 1.00e+00 60 F Berny optimization. saddle point Step number 38 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.03168 -0.00010 0.00241 0.01073 0.01079 0.01127 0.01142 0.01173 0.01179 0.01347 0.01382 0.01443 0.01458 0.01495 0.01522 0.01549 0.01565 0.01577 0.01718 0.01734 0.01824 0.01955 0.01972 0.01999 0.02088 0.02110 0.02139 0.02162 0.02186 0.02207 0.02208 0.02241 0.02286 0.02354 0.02358 0.02481 0.02519 0.02663 0.02667 0.02802 0.02828 0.02871 0.03067 0.03294 0.03451 0.03459 0.03481 0.03528 0.03573 0.03602 0.03630 0.03802 0.04021 0.04240 0.05627 0.05777 0.06370 0.06431 0.06584 0.06673 0.06731 0.07204 0.07456 0.08115 0.08488 0.08636 0.08876 0.08941 0.09907 0.11370 0.11777 0.12043 0.12229 0.12440 0.12450 0.13233 0.13337 0.13373 0.13477 0.13492 0.13613 0.13614 0.13665 0.13783 0.13932 0.14364 0.15912 0.17582 0.18149 0.19245 0.19882 0.26134 0.26616 0.30398 0.30605 0.31156 0.31870 0.32446 0.33048 0.33271 0.33665 0.35598 0.37566 0.38473 0.39088 0.42814 0.44547 0.49079 5.551115123e-17 -1.03736275e-04 Linear search 1 2 3 4 5 0.02951536 0.01638261 0.00089582 0.00000205 0.00000000 0.01210755 0.00086199 0.00000281 0.00000235 0.00000235 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 R51 R52 R53 R54 R55 R56 R57 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 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 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 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 3.34902 3.31440 3.31783 3.31440 3.31783 4.19038 3.36919 3.36919 3.43359 3.43359 3.02085 3.37652 3.34962 3.38804 3.37655 4.10678 3.36724 3.37139 3.36724 3.37139 3.38751 4.09297 3.38069 3.37012 3.37188 4.10289 3.38803 3.36608 3.34914 4.09611 3.37654 3.34962 4.10678 3.37188 3.34914 4.14257 3.38069 4.10289 3.36607 4.09611 4.09520 4.14257 3.39795 2.67580 2.67580 2.61191 2.03181 2.61191 2.03181 2.63544 2.04631 2.63544 2.04631 2.83679 2.05956 2.05957 2.06630 1.95860 1.95860 1.88501 1.93612 2.23812 1.94538 2.02718 1.93612 2.23812 2.02718 1.82904 1.82904 2.10841 1.85984 2.18884 1.85984 2.18883 1.84973 2.12363 2.12362 1.90733 1.89542 2.09113 1.89077 1.88199 2.12573 1.87715 2.11431 2.13311 2.14119 1.88866 1.88170 2.11649 1.88866 1.88308 2.12592 1.88170 2.11649 2.12592 2.13760 1.85279 1.84840 2.12210 1.87888 2.15283 1.88368 2.16485 1.88958 2.10197 2.12106 1.88881 1.88646 2.12126 1.88059 1.88495 2.12067 2.12983 1.88162 2.12913 2.12228 1.90733 1.89542 2.09114 1.88199 1.89077 2.12573 2.13311 1.87715 2.14118 2.11432 1.84893 1.85968 2.14666 1.89778 1.89666 2.18994 1.89997 2.18030 2.03500 2.07831 1.85280 1.84840 2.12210 1.87888 2.15283 1.88958 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0.00010 -0.00002 0.00004 0.00000 -0.00005 0.00005 0.00004 0.00003 -0.00008 -0.00012 0.00010 0.00041 0.00005 0.00000 -0.00009 -0.00017 -0.00004 -0.00048 0.00034 0.00010 0.00008 0.00063 0.00005 -0.00003 0.00013 0.00009 -0.00072 0.00029 -0.00046 -0.00006 0.00009 0.00011 0.00005 -0.00002 -0.00004 0.00010 0.00011 -0.00007 -0.00020 0.00005 -0.00002 -0.00003 -0.00010 -0.00003 -0.00003 0.00016 -0.00002 0.00006 -0.00009 -0.00003 -0.00002 0.00014 0.00005 -0.00011 -0.00001 -0.00006 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00007 -0.00004 -0.00001 -0.00042 0.00001 0.00051 0.00023 -0.00030 -0.00058 0.00054 0.00006 -0.00018 0.00031 0.00051 -0.00083 -0.00031 -0.00047 0.00078 0.00012 -0.00037 0.00032 0.00045 -0.00020 -0.00018 -0.00051 0.00002 0.00049 0.00529 -0.00735 0.00271 -0.00213 0.00533 -0.00387 -0.00009 0.00000 0.00004 -0.00015 -0.00006 -0.00002 -0.00107 -0.00098 -0.00094 -0.00018 -0.00015 0.00011 -0.00015 -0.00011 0.00014 0.00125 0.00128 0.00154 0.00017 0.00011 -0.00003 0.00008 0.00002 -0.00012 -0.00088 -0.00094 -0.00108 -0.00008 -0.00002 -0.00009 -0.00023 -0.00017 -0.00024 0.00033 0.00039 0.00032 0.00004 -0.00003 0.00052 0.00023 0.00017 0.00072 0.00027 0.00020 0.00075 -0.00314 -0.00432 -0.00296 -0.00376 -0.00343 0.00025 0.00015 -0.00020 0.00024 0.00014 -0.00021 -0.00063 -0.00073 -0.00108 0.00014 0.00013 0.00025 0.00016 0.00015 0.00027 0.00086 0.00085 0.00097 -0.00003 -0.00004 -0.00092 0.00013 0.00012 -0.00075 -0.00106 -0.00107 -0.00194 -0.00006 -0.00007 0.00024 0.00000 -0.00001 0.00030 0.00115 0.00114 0.00145 -0.00351 -0.00104 -0.00296 -0.00049 -0.00386 -0.00139 -0.00293 -0.00046 -0.00416 -0.00169 0.00021 0.00009 0.00062 0.00023 0.00010 0.00064 0.00020 0.00008 0.00061 -0.00010 0.00005 -0.00036 0.00001 0.00016 -0.00024 -0.00027 -0.00012 -0.00053 -0.00029 -0.00028 -0.00032 -0.00016 -0.00015 -0.00019 0.00005 0.00006 0.00002 -0.00011 -0.00016 -0.00009 -0.00007 -0.00011 -0.00005 0.00029 0.00025 0.00032 0.00013 0.00014 -0.00006 0.00012 0.00013 -0.00007 0.00009 0.00010 -0.00010 0.00008 0.00001 0.00004 0.00011 0.00004 0.00006 0.00005 -0.00003 0.00000 0.00013 0.00008 0.00019 0.00019 0.00014 0.00025 0.00018 0.00013 0.00024 0.00001 -0.00007 0.00004 0.00003 -0.00004 0.00006 0.00007 0.00000 0.00011 -0.00004 -0.00001 0.00003 -0.00004 -0.00001 0.00003 -0.00003 0.00000 0.00004 0.00022 0.00015 0.00014 0.00007 -0.00001 -0.00002 -0.00007 -0.00015 -0.00016 0.00011 0.00004 0.00008 0.00022 0.00014 0.00018 0.00019 0.00011 0.00016 -0.00009 -0.00021 -0.00001 -0.00014 -0.00026 -0.00006 0.00001 -0.00011 0.00009 -0.00025 -0.00021 -0.00059 -0.00023 -0.00018 -0.00057 -0.00018 -0.00014 -0.00052 0.00003 -0.00002 -0.00011 0.00011 0.00006 -0.00003 0.00008 0.00002 -0.00007 -0.00014 -0.00003 -0.00053 -0.00014 -0.00003 -0.00053 -0.00015 -0.00004 -0.00054 -0.00017 -0.00021 -0.00025 -0.00012 -0.00016 -0.00020 0.00005 0.00001 -0.00003 -0.00004 0.00008 -0.00047 0.00008 0.00020 -0.00036 -0.00040 -0.00028 -0.00084 -0.00017 -0.00022 -0.00026 -0.00019 -0.00024 -0.00028 0.00058 0.00053 0.00048 -0.00002 -0.00008 -0.00005 -0.00004 -0.00009 -0.00006 0.00059 0.00053 0.00056 0.00018 0.00007 0.00019 0.00006 -0.00005 0.00007 0.00013 0.00002 0.00014 0.00011 0.00018 0.00023 0.00005 0.00012 0.00017 -0.00001 0.00006 0.00011 0.00424 0.00154 0.00190 -0.00080 -0.00268 -0.00154 -0.00028 0.00086 -0.00107 -0.00505 0.00160 -0.00238 -0.00220 0.00122 -0.00333 0.00009 -0.00144 -0.00414 0.00255 -0.00016 0.00301 0.00571 -0.00043 0.00227 -0.29920 -0.30337 -0.31122 -0.30200 -0.30617 -0.31401 3.34923 3.31413 3.31805 3.31473 3.31779 4.18998 3.36922 3.36890 3.43382 3.43341 3.02109 3.37657 3.34951 3.38808 3.37689 4.10670 3.36735 3.37135 3.36719 3.37146 3.38747 4.09298 3.38078 3.37012 3.37207 4.10284 3.38828 3.36620 3.34902 4.09614 3.37651 3.34987 4.10683 3.37171 3.34919 4.14273 3.38061 4.10289 3.36608 4.09612 4.09520 4.14233 3.40000 2.67325 2.67847 2.61483 2.03188 2.60908 2.03174 2.63197 2.04615 2.63922 2.04644 2.83766 2.05905 2.06008 2.06622 1.95859 1.95844 1.88565 1.93603 2.23824 1.94530 2.02667 1.93612 2.23719 2.02821 1.82908 1.82916 2.10735 1.86002 2.18957 1.85981 2.18958 1.84972 2.12332 2.12321 1.90737 1.89523 2.09106 1.89074 1.88192 2.12548 1.87706 2.11455 2.13336 2.14123 1.88865 1.88177 2.11644 1.88866 1.88311 2.12590 1.88169 2.11649 2.12595 2.13761 1.85291 1.84839 2.12199 1.87880 2.15297 1.88361 2.16483 1.88962 2.10212 2.12093 1.88874 1.88656 2.12124 1.88064 1.88496 2.12062 2.12988 1.88166 2.12917 2.12220 1.90720 1.89553 2.09154 1.88203 1.89077 2.12564 2.13294 1.87711 2.14070 2.11466 1.84903 1.85976 2.14729 1.89783 1.89663 2.19007 1.90006 2.17959 2.03529 2.07785 1.85273 1.84850 2.12221 1.87893 2.15281 1.88954 1.88378 2.10208 2.12099 2.16465 1.88886 1.88058 2.12980 1.88637 2.12123 1.88159 2.12244 1.88494 2.12073 2.12904 1.88689 1.89092 2.11993 1.88697 2.12762 1.88741 2.12181 1.89093 2.11981 2.12189 1.85966 1.84894 2.14672 1.89774 1.89665 2.18951 1.89997 2.03552 2.07855 2.18000 1.32407 2.12764 2.12715 2.01089 2.13383 2.08389 2.06546 2.13321 2.08291 2.06707 2.11468 2.07924 2.08908 2.11501 2.07940 2.08858 2.05557 2.11358 2.11403 1.94826 1.93564 1.93343 1.89322 1.87987 1.87066 -1.12631 -0.03656 2.56023 0.03641 1.12617 -2.56023 2.59570 -2.59774 -0.00095 1.13184 0.03857 -2.56424 -0.04179 -1.13505 2.54532 -2.73575 2.45417 -0.14864 1.15379 0.04411 -2.44991 0.00024 -1.10943 2.67973 -2.37610 2.79741 0.30338 -1.13209 -0.03874 2.56426 0.04141 1.13477 -2.54543 2.73732 -2.45251 0.15048 1.10949 -0.00019 -2.67932 -0.04377 -1.15345 2.45060 -2.79808 2.37543 -0.30371 -0.00313 -2.44193 1.16673 2.43386 -1.17311 -0.01934 1.08848 -2.60931 -1.08452 0.02330 2.60869 2.54356 -2.63181 -0.04642 0.01973 -1.08820 2.60937 1.08491 -0.02301 -2.60863 -2.54331 2.63195 0.04633 -1.10022 0.01942 2.64602 -0.02307 1.09657 -2.56001 2.50538 -2.65817 -0.03157 1.10013 -0.01953 -2.64670 0.02320 -1.09645 2.55956 -2.50530 2.65823 0.03106 1.67325 -1.67788 -0.80563 2.12642 -2.13085 0.80120 0.45613 -2.89501 2.89031 -0.46082 -1.10019 0.00009 2.58064 0.00023 1.10051 -2.60213 2.60298 -2.57993 0.00062 -0.00020 1.09048 -2.66870 -1.10676 -0.01608 2.50793 2.58401 -2.60850 -0.08449 1.10052 -0.00326 -2.58534 -0.00883 -1.11261 2.58849 -2.60863 2.57077 -0.01130 -1.12541 -0.01870 2.56715 0.00958 1.11629 -2.58104 2.59172 -2.58476 0.00109 0.02283 1.11288 -2.55190 -1.07949 0.01055 2.62896 2.60748 -2.58566 0.03275 1.09774 -0.00354 -2.58494 -0.01391 -1.11519 2.58660 -2.60441 2.57749 -0.00390 -0.02257 -1.11266 2.55203 1.07981 -0.01028 -2.62877 -2.60721 2.58588 -0.03261 -1.09765 0.00349 2.58501 0.01406 1.11519 -2.58647 2.60454 -2.57751 0.00401 1.10738 -0.00052 -2.58811 0.00047 -1.10743 2.58817 -2.58766 2.58763 0.00004 -0.02442 1.08157 -2.61008 -1.11351 -0.00752 2.58402 2.56156 -2.61564 -0.02410 1.09799 0.00004 -2.63072 0.00022 -1.09774 2.55469 -2.55432 2.63092 0.00016 -1.12107 -0.01680 2.56559 -0.01484 1.08943 -2.61137 2.53212 -2.64680 -0.06441 -1.10106 0.00846 2.60808 0.00276 1.11228 -2.57129 2.58484 -2.58882 0.01080 -1.10279 0.01215 2.59526 0.00628 1.12123 -2.57885 2.59211 -2.57613 0.00697 0.02824 1.12192 -2.49619 -1.08542 0.00826 2.67333 2.60927 -2.58024 0.08483 1.12513 0.01834 -2.56749 -0.00977 -1.11656 2.58079 -2.59136 2.58503 -0.00080 0.00005 -1.09035 2.66786 1.10684 0.01644 -2.50854 -2.58470 2.60808 0.08311 1.12082 0.01449 -2.53237 0.01641 -1.08992 2.64641 -2.56501 2.61184 0.06499 -0.02841 1.08520 -2.60947 -1.12198 -0.00837 2.58015 2.49624 -2.67333 -0.08482 0.02482 -1.08135 2.61040 1.11363 0.00746 -2.58397 -2.56150 2.61551 0.02408 -1.12106 -0.00599 2.57905 -0.01213 1.10294 -2.59520 2.57614 -2.59198 -0.00693 3.02646 -0.11802 0.08138 -3.06311 -3.02491 0.11801 -0.07976 3.06316 -0.03277 3.12954 3.11169 -0.00919 0.02950 -3.13336 -3.11341 0.00691 -0.02243 3.11572 3.09834 -0.04670 0.02399 -3.11415 -3.09622 0.04882 0.21338 2.32671 -1.88147 -2.93177 -0.81845 1.25656 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000000 0.536967 0.044794 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.930249e-05 Optimization completed on the basis of negligible forces. -- 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 R51 R52 R53 R54 R55 R56 R57 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 13 25 25 26 26 27 27 28 28 30 30 32 35 35 35 2 5 8 9 12 13 3 7 8 12 25 7 8 10 11 14 5 6 9 10 11 15 6 9 12 16 7 11 12 17 11 12 18 9 10 19 10 20 11 21 22 23 24 26 27 28 29 30 31 32 33 32 34 35 36 37 38 1.7722 1.7539 1.7557 1.7539 1.7557 2.2175 1.7829 1.7829 1.817 1.817 1.5986 1.7868 1.7725 1.7929 1.7868 2.1732 1.7819 1.7841 1.7819 1.7841 1.7926 2.1659 1.789 1.7834 1.7843 2.1712 1.7929 1.7813 1.7723 2.1676 1.7868 1.7725 2.1732 1.7843 1.7723 2.1922 1.789 2.1712 1.7812 2.1676 2.1671 2.1922 1.7981 1.416 1.416 1.3822 1.0752 1.3822 1.0752 1.3946 1.0829 1.3946 1.0829 1.5012 1.0899 1.0899 1.0934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 2 2 2 5 5 8 8 9 9 12 1 1 1 3 3 7 7 8 8 12 2 2 2 7 7 7 8 8 10 11 5 5 5 6 6 6 9 9 10 11 1 1 1 4 4 6 6 9 9 12 4 4 4 5 5 5 7 11 11 12 2 2 2 3 3 3 6 11 11 12 1 1 1 2 2 2 3 3 9 10 1 1 1 4 4 5 5 5 8 10 3 3 3 4 4 8 8 9 9 11 3 3 3 4 4 6 6 7 7 10 1 1 1 2 2 2 5 5 6 7 1 2 2 26 25 25 28 25 25 30 26 26 32 27 27 32 28 28 30 32 32 32 36 36 37 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 25 25 25 26 26 26 27 27 27 28 28 28 30 30 30 32 32 32 35 35 35 35 35 35 5 9 13 8 13 12 13 12 13 13 3 7 25 12 25 8 25 12 25 25 10 11 14 8 10 14 11 14 14 14 10 11 15 9 10 15 11 15 15 15 4 6 16 12 16 9 16 12 16 16 7 12 17 7 11 17 17 12 17 17 6 11 18 6 12 18 18 12 18 18 3 10 19 9 10 19 9 19 19 19 4 10 20 8 20 8 10 20 20 20 4 9 21 8 21 11 21 11 21 21 4 6 22 7 22 10 22 10 22 22 6 7 23 5 6 23 7 23 23 23 24 26 27 27 28 29 29 30 31 31 32 33 33 32 34 34 30 35 35 36 37 38 37 38 38 112.2197 112.2197 108.0031 110.9317 128.2347 111.4618 116.1491 110.9316 128.2349 116.1487 104.7964 104.7964 120.8028 106.5611 125.4111 106.5611 125.4107 105.9819 121.6752 121.6746 109.2817 108.5997 119.8128 108.3333 107.8299 121.7954 107.5529 121.1412 122.2183 122.6811 108.2122 107.8135 121.2659 108.2122 107.8924 121.8064 107.8135 121.2659 121.8064 122.4757 106.1573 105.9058 121.5874 107.6521 123.3481 107.9269 124.0369 108.2651 120.434 121.528 108.2206 108.0864 121.5395 107.7501 108.0 121.5055 122.0302 107.8089 121.9903 121.5978 109.2817 108.5997 119.8133 107.83 108.3332 121.7954 122.2179 107.5529 122.6806 121.1416 105.9358 106.5519 122.9943 108.7346 108.6706 125.4742 108.8601 124.9222 116.5968 119.0783 106.1574 105.9057 121.5873 107.6521 123.3481 108.2652 107.9269 120.434 121.528 124.0369 108.2206 107.7501 122.0302 108.0864 121.5395 107.8089 121.5978 108.0 121.5056 121.9902 108.1125 108.3429 121.4549 108.1125 121.9097 108.1413 121.5744 108.343 121.455 121.5743 106.5519 105.9359 122.9941 108.7347 108.6706 125.4738 108.8601 116.597 119.0787 124.9222 75.897 121.8736 121.8731 115.2263 122.2417 119.3689 118.3894 122.2417 119.369 118.3893 121.1552 119.1525 119.6773 121.1552 119.1525 119.6773 117.8049 121.0984 121.0966 111.3241 111.3252 110.6219 108.5953 107.4033 107.403 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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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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 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 5 5 5 9 9 9 13 13 13 2 2 2 8 8 8 13 13 13 5 5 5 12 12 12 13 13 13 2 2 2 12 12 12 13 13 13 8 8 8 9 9 9 13 13 13 2 5 8 9 12 1 1 1 12 12 12 25 25 25 1 1 1 8 8 8 25 25 25 7 7 7 12 12 12 25 25 25 3 3 3 8 8 8 25 25 25 1 1 3 3 7 7 8 8 12 12 8 8 8 10 10 10 14 14 14 7 7 7 11 11 11 14 14 14 2 2 2 7 7 7 14 14 14 2 2 2 8 8 8 14 14 14 10 10 10 11 11 11 15 15 15 9 9 9 10 10 10 15 15 15 6 6 6 11 11 11 15 15 15 5 5 5 6 6 6 15 15 15 5 5 5 9 9 9 15 15 15 1 1 1 9 9 9 16 16 16 6 6 6 12 12 12 16 16 16 4 4 4 9 9 9 16 16 16 4 4 4 5 5 5 17 17 17 5 5 5 12 12 12 17 17 17 4 4 4 11 11 11 17 17 17 2 2 2 12 12 12 18 18 18 3 3 3 11 11 11 18 18 18 2 2 2 3 3 3 19 19 19 1 1 1 2 2 2 19 19 19 1 1 1 5 5 5 20 20 20 8 8 8 9 9 9 21 21 21 2 2 27 27 2 2 26 26 25 25 29 29 25 25 31 31 26 26 33 33 27 27 34 34 28 28 28 30 30 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 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 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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30 35 30 35 28 35 28 35 36 37 38 36 37 -64.528 -2.0949 146.6882 2.0948 64.5279 -146.6891 148.7836 -148.7833 -0.0002 64.8598 2.2183 -146.9261 -2.3857 -65.0272 145.8285 -156.8184 140.5401 -8.6042 66.0974 2.5212 -140.3676 0.0091 -63.567 153.5441 -136.0904 160.3335 17.4446 -64.8596 -2.2182 146.9262 2.3858 65.0272 -145.8284 156.8181 -140.5405 8.6039 63.5671 -0.0091 -153.5437 -2.5213 -66.0974 140.368 -160.3333 136.0906 -17.444 0.0002 -139.6646 67.0181 139.6655 -67.0176 -1.1226 62.3564 -149.4913 -62.152 1.3271 149.4794 145.7709 -150.7501 -2.5978 1.1227 -62.3564 149.4916 62.152 -1.3271 -149.4791 -145.7702 150.7507 2.5988 -63.036 1.1147 151.6583 -1.3291 62.8217 -146.6348 143.6084 -152.2408 -1.6973 63.0361 -1.1147 -151.6584 1.3291 -62.8217 146.6346 -143.6087 152.2405 1.6968 96.0717 -96.0756 -45.9899 121.8627 -121.8674 45.9852 26.302 -165.8454 165.8412 -26.3061 -63.0485 0.0001 147.824 0.0 63.0486 -149.1275 149.1282 -147.8232 0.0007 -0.0055 62.4773 -152.8847 -63.4131 -0.9304 143.7076 148.0686 -149.4487 -4.8107 63.0717 -0.171 -148.1108 -0.4968 -63.7395 148.3207 -149.4664 147.2909 -0.6489 -64.4748 -1.0626 147.092 0.5533 63.9655 -147.8799 148.4775 -148.1103 0.0444 1.3006 63.7551 -146.2097 -61.8576 0.597 150.6321 149.3923 -148.1531 1.882 62.891 -0.2035 -148.1081 -0.8035 -63.8979 148.1975 -149.2247 147.6809 -0.2237 -1.3007 -63.7552 146.2097 61.8575 -0.597 -150.6321 -149.3924 148.1531 -1.882 -62.8909 0.2035 148.1082 0.8035 63.898 -148.1974 149.2247 -147.6808 0.2238 63.4503 -0.0294 -148.2895 0.0293 -63.4504 148.2894 -148.2602 148.2601 0.0 -1.4118 61.9609 -149.5542 -63.803 -0.4303 148.0546 146.7708 -149.8565 -1.3716 62.9036 0.0 -150.7341 0.0 -62.9035 146.3624 -146.3624 150.7341 0.0 -64.2275 -0.9508 146.9978 -0.8424 62.4343 -149.6171 145.0792 -151.6441 -3.6955 -63.0717 0.4967 149.4658 0.171 63.7394 -147.2915 148.1107 -148.3209 0.6482 -63.1871 0.6977 148.7038 0.3536 64.2383 -147.7555 148.5126 -147.6027 0.4035 1.6264 64.2829 -142.9907 -62.1819 0.4746 153.2011 149.5085 -147.835 4.8914 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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 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 0 0 0 0 0 0 1609.75607 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5.006311 4.872131 5.201949 4.281961 3.956640 3.702885 8.034364 7.177646 7.421456 4.843652 3.524489 6.480253 6.275014 6.846740 5.339739 2.325246 1.415972 0.000000 3.838966 2.636444 4.101468 5.901426 5.006314 4.872100 3.542463 4.281971 5.415542 5.534981 5.201909 3.375735 3.956708 4.843589 8.034347 6.480271 6.274970 3.702821 5.339784 7.177677 7.421441 6.846682 3.524474 2.325308 1.415971 2.391437 0.000000 5.104301 3.917364 4.844335 7.259231 6.689242 6.772212 5.266406 4.750622 6.362909 6.242851 6.491519 5.431301 4.839592 4.656510 9.402382 8.345229 8.540115 5.605375 4.630633 7.754364 7.566473 8.023550 6.124774 3.153514 2.450215 1.382165 2.760807 0.000000 3.845339 2.822156 3.292952 5.686319 5.433825 5.640032 4.300653 2.945589 4.678554 4.410882 5.047643 4.593914 4.142350 3.287586 7.735889 7.274922 7.662230 5.316764 2.634249 5.988902 5.530800 6.651649 5.979573 2.827225 2.157384 1.075188 3.376044 2.116498 0.000000 5.104320 3.917359 5.266384 7.259219 6.362909 6.242823 4.844298 5.431315 6.689254 6.772205 6.491487 4.750609 4.839647 5.605324 9.402368 7.754374 7.566429 4.656457 6.124828 8.345261 8.540111 8.023500 4.630603 3.153559 2.450216 2.760808 1.382165 2.388387 3.835121 0.000000 3.845387 2.822145 4.300592 5.686293 4.678570 4.410833 3.292867 4.593922 5.433844 5.640000 5.047570 2.945585 4.142470 5.316663 7.735859 5.988951 5.530730 3.287450 5.979620 7.274971 7.662193 6.651540 2.634276 2.827319 2.157384 3.376044 1.075188 3.835119 4.282632 2.116497 0.000000 5.657448 4.451173 5.604821 7.880575 7.121430 7.103628 5.604813 5.651098 7.121438 7.103640 7.080349 5.651082 5.241967 5.555725 10.046480 8.622975 8.632788 5.555726 5.851150 8.622990 8.632811 8.583760 5.851100 3.514835 2.859343 2.418643 2.418642 1.394616 3.378366 1.394613 3.378363 0.000000 5.884705 4.765386 5.479369 7.979654 7.520452 7.650335 6.137278 5.317946 6.994926 6.796228 7.207770 6.379094 5.546295 4.984647 10.083013 9.201894 9.488960 6.502701 4.771204 8.224248 7.871142 8.659206 7.179482 3.994741 3.420003 2.130998 3.843215 1.082861 2.420885 3.374714 4.917239 2.147780 0.000000 5.884733 4.765379 6.137241 7.979634 6.994929 6.796188 5.479314 6.379107 7.520467 7.650318 7.207719 5.317933 5.546381 6.502624 10.082989 8.224271 7.871077 4.984555 7.179541 9.201937 9.488942 8.659124 4.771184 3.994804 3.420003 3.843217 2.130998 3.374715 4.917241 1.082861 2.420883 2.147778 4.277410 0.000000 7.121561 5.952289 7.059569 9.381648 8.596336 8.575124 7.059554 7.109093 8.596350 8.575145 8.549640 7.109066 6.498653 6.794880 11.547547 10.019542 10.024588 6.794864 7.103259 10.019569 10.024632 9.969175 7.103181 4.866058 4.360006 3.796708 3.796692 2.522126 4.638127 2.522101 4.638102 1.501164 2.728453 2.728415 0.000000 7.670292 6.426112 7.324003 9.825755 9.193744 9.133054 7.536798 7.421377 9.020456 8.849138 8.908188 7.759679 7.147004 6.753071 11.981885 10.738901 10.666856 7.267711 7.189658 10.405520 10.107472 10.218163 7.974927 5.498945 4.872728 4.045839 4.538873 2.682656 4.708176 3.379910 5.454047 2.152027 2.479246 3.703668 1.089875 0.000000 7.670250 6.426110 7.536857 9.825747 9.020395 8.849100 7.324003 7.759712 9.193735 9.133099 8.908217 7.421308 7.146910 7.267839 11.981875 10.405405 10.107401 6.753099 7.975020 10.738888 10.666950 10.218226 7.189485 5.498876 4.872725 4.538930 4.045779 3.379993 5.454135 2.682571 4.708080 2.152042 3.703801 2.479083 1.089878 1.770089 0.000000 7.377170 6.426015 7.676822 9.830043 8.902832 9.074737 7.676834 7.499328 8.902824 9.074722 9.166511 7.499345 6.424416 7.588926 11.986839 10.158047 10.550591 7.588974 7.353752 10.158030 10.550564 10.725626 7.353778 4.968034 4.834885 4.281600 4.281671 3.044084 5.087731 3.044183 5.087838 2.146002 3.167304 3.167477 1.093439 1.759633 1.759632 0.000000 C7H8B12I11(1-) 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 0 0 0 0 0 0 1609.75607 AuxInfo=1/0/N:35,28,30,26,27,32,25,2,1,8,12,3,7,9,5,10,6,11,4,13,19,23,14,18,20,16,21,17,22,15/E:(2,3)(4,5)(10,11)(12,13)(14,15)(16,17)(21,22)(23,24)(25,26)(27,28)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.6,9.6,10.6,11.6,12.6,13.6,14.6,15.6,16.6,17.6,18.6,19.6,20.2/rA:38nB6B6B6B6B6B6B6B6B6B6B6B6I2IIIIIIIIIIHC3C3C3C3HC3HC3HHCHHH/rB:s1;s2;;s1s4;s4s5;s2s3s6;s1s2s3;s1s4s5s8;s3s4s8s9;s3s4s6s7s10;s1s2s5s6s7;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s2;s25;s25;s26;s26;s27;s27;s28s30;s28;s30;s32;s35;s35;s35;/rC:.6482,0,-1.4304;1.6288,0,.0459;.6527,.8934,1.2408;-1.8001,0,-.0174;-.849,-.8917,-1.2321;-.87,-1.4424,.4699;.6527,-.8934,1.2408;.6498,1.4509,-.4417;-.849,.8917,-1.2321;-.87,1.4423,.4699;-.8702,0,1.5151;.6498,-1.4509,-.4418;2.0257,.0001,-3.1681;1.6391,2.0384,2.8025;-3.9655,0,-.0638;-1.7439,-1.9915,-2.8763;-1.855,-3.2831,1.0528;1.6391,-2.0384,2.8025;1.4678,3.3644,-1.1311;-1.744,1.9915,-2.8763;-1.8551,3.283,1.0529;-1.8487,-.0001,3.4487;1.4679,-3.3643,-1.1312;3.1202,.0001,-1.7414;3.2255,0,-.0319;3.9785,1.1958,.0587;3.9785,-1.1957,.0588;5.3587,1.1942,.1314;3.4669,2.1414,.0718;5.3587,-1.1941,.1315;3.4669,-2.1413,.0719;6.0786,0,.1565;5.8848,2.1388,.1928;5.8848,-2.1387,.1929;7.5789,0,.2076;7.9581,.885,.7183;7.9581,-.8851,.7181;7.9986,.0002,-.8021; 0.0326090 0.0312436 0.0307264 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. 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. 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. 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 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 114 vectors produced by pass 0 Test12= 2.04D-13 1.00D-09 XBig12= 1.70D-01 1.66D-01. AX will form 57 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 2.04D-13 1.00D-09 XBig12= 4.19D-02 3.81D-02. 111 vectors produced by pass 2 Test12= 2.04D-13 1.00D-09 XBig12= 6.27D-04 2.73D-03. 111 vectors produced by pass 3 Test12= 2.04D-13 1.00D-09 XBig12= 1.82D-05 5.72D-04. 111 vectors produced by pass 4 Test12= 2.04D-13 1.00D-09 XBig12= 2.40D-07 6.12D-05. 111 vectors produced by pass 5 Test12= 2.04D-13 1.00D-09 XBig12= 1.57D-09 4.08D-06. 99 vectors produced by pass 6 Test12= 2.04D-13 1.00D-09 XBig12= 8.14D-12 2.27D-07. 71 vectors produced by pass 7 Test12= 2.04D-13 1.00D-09 XBig12= 3.33D-14 1.96D-08. 18 vectors produced by pass 8 Test12= 2.04D-13 1.00D-09 XBig12= 4.05D-15 3.67D-09. 15 vectors produced by pass 9 Test12= 2.04D-13 1.00D-09 XBig12= 7.19D-15 4.20D-09. 15 vectors produced by pass 10 Test12= 2.04D-13 1.00D-09 XBig12= 3.16D-13 3.44D-08. 15 vectors produced by pass 11 Test12= 2.04D-13 1.00D-09 XBig12= 7.00D-14 1.27D-08. 15 vectors produced by pass 12 Test12= 2.04D-13 1.00D-09 XBig12= 6.84D-13 3.80D-08. 14 vectors produced by pass 13 Test12= 2.04D-13 1.00D-09 XBig12= 1.13D-13 1.34D-08. 14 vectors produced by pass 14 Test12= 2.04D-13 1.00D-09 XBig12= 2.56D-13 2.01D-08. 12 vectors produced by pass 15 Test12= 2.04D-13 1.00D-09 XBig12= 1.16D-13 1.14D-08. 12 vectors produced by pass 16 Test12= 2.04D-13 1.00D-09 XBig12= 3.05D-13 2.69D-08. 12 vectors produced by pass 17 Test12= 2.04D-13 1.00D-09 XBig12= 2.28D-13 1.62D-08. 12 vectors produced by pass 18 Test12= 2.04D-13 1.00D-09 XBig12= 3.98D-13 2.26D-08. 6 vectors produced by pass 19 Test12= 2.04D-13 1.00D-09 XBig12= 1.48D-13 1.31D-08. 6 vectors produced by pass 20 Test12= 2.04D-13 1.00D-09 XBig12= 2.37D-13 2.04D-08. 6 vectors produced by pass 21 Test12= 2.04D-13 1.00D-09 XBig12= 8.70D-14 1.05D-08. 6 vectors produced by pass 22 Test12= 2.04D-13 1.00D-09 XBig12= 2.04D-13 1.83D-08. 6 vectors produced by pass 23 Test12= 2.04D-13 1.00D-09 XBig12= 1.64D-13 1.47D-08. 6 vectors produced by pass 24 Test12= 2.04D-13 1.00D-09 XBig12= 2.58D-13 1.89D-08. 6 vectors produced by pass 25 Test12= 2.04D-13 1.00D-09 XBig12= 1.40D-13 1.24D-08. 6 vectors produced by pass 26 Test12= 2.04D-13 1.00D-09 XBig12= 3.29D-13 2.51D-08. 6 vectors produced by pass 27 Test12= 2.04D-13 1.00D-09 XBig12= 2.18D-13 1.76D-08. 6 vectors produced by pass 28 Test12= 2.04D-13 1.00D-09 XBig12= 1.91D-13 1.63D-08. 6 vectors produced by pass 29 Test12= 2.04D-13 1.00D-09 XBig12= 1.53D-13 1.41D-08. 6 vectors produced by pass 30 Test12= 2.04D-13 1.00D-09 XBig12= 1.53D-13 1.30D-08. 5 vectors produced by pass 31 Test12= 2.04D-13 1.00D-09 XBig12= 7.97D-14 1.12D-08. 5 vectors produced by pass 32 Test12= 2.04D-13 1.00D-09 XBig12= 1.35D-13 1.43D-08. 5 vectors produced by pass 33 Test12= 2.04D-13 1.00D-09 XBig12= 8.41D-14 9.33D-09. 5 vectors produced by pass 34 Test12= 2.04D-13 1.00D-09 XBig12= 1.09D-13 1.14D-08. 5 vectors produced by pass 35 Test12= 2.04D-13 1.00D-09 XBig12= 8.16D-14 9.04D-09. 5 vectors produced by pass 36 Test12= 2.04D-13 1.00D-09 XBig12= 8.94D-14 1.07D-08. 5 vectors produced by pass 37 Test12= 2.04D-13 1.00D-09 XBig12= 5.95D-14 8.25D-09. 5 vectors produced by pass 38 Test12= 2.04D-13 1.00D-09 XBig12= 7.79D-14 8.96D-09. 5 vectors produced by pass 39 Test12= 2.04D-13 1.00D-09 XBig12= 1.63D-13 1.38D-08. 5 vectors produced by pass 40 Test12= 2.04D-13 1.00D-09 XBig12= 4.45D-14 7.19D-09. 5 vectors produced by pass 41 Test12= 2.04D-13 1.00D-09 XBig12= 1.51D-13 1.82D-08. 5 vectors produced by pass 42 Test12= 2.04D-13 1.00D-09 XBig12= 6.40D-14 7.71D-09. 5 vectors produced by pass 43 Test12= 2.04D-13 1.00D-09 XBig12= 1.47D-13 1.20D-08. 5 vectors produced by pass 44 Test12= 2.04D-13 1.00D-09 XBig12= 4.09D-14 8.95D-09. 5 vectors produced by pass 45 Test12= 2.04D-13 1.00D-09 XBig12= 1.82D-13 1.50D-08. 5 vectors produced by pass 46 Test12= 2.04D-13 1.00D-09 XBig12= 1.18D-13 1.15D-08. 5 vectors produced by pass 47 Test12= 2.04D-13 1.00D-09 XBig12= 9.62D-14 1.08D-08. 5 vectors produced by pass 48 Test12= 2.04D-13 1.00D-09 XBig12= 1.36D-13 1.44D-08. 5 vectors produced by pass 49 Test12= 2.04D-13 1.00D-09 XBig12= 2.42D-13 2.01D-08. 5 vectors produced by pass 50 Test12= 2.04D-13 1.00D-09 XBig12= 5.03D-14 7.33D-09. 5 vectors produced by pass 51 Test12= 2.04D-13 1.00D-09 XBig12= 2.36D-13 1.51D-08. 5 vectors produced by pass 52 Test12= 2.04D-13 1.00D-09 XBig12= 5.59D-14 8.88D-09. 5 vectors produced by pass 53 Test12= 2.04D-13 1.00D-09 XBig12= 2.60D-13 2.22D-08. 5 vectors produced by pass 54 Test12= 2.04D-13 1.00D-09 XBig12= 1.05D-13 1.21D-08. 5 vectors produced by pass 55 Test12= 2.04D-13 1.00D-09 XBig12= 3.20D-13 2.06D-08. 5 vectors produced by pass 56 Test12= 2.04D-13 1.00D-09 XBig12= 8.13D-14 9.92D-09. 5 vectors produced by pass 57 Test12= 2.04D-13 1.00D-09 XBig12= 1.23D-13 1.22D-08. 5 vectors produced by pass 58 Test12= 2.04D-13 1.00D-09 XBig12= 1.34D-13 1.26D-08. 5 vectors produced by pass 59 Test12= 2.04D-13 1.00D-09 XBig12= 9.07D-14 1.01D-08. 5 vectors produced by pass 60 Test12= 2.04D-13 1.00D-09 XBig12= 6.95D-14 9.91D-09. 5 vectors produced by pass 61 Test12= 2.04D-13 1.00D-09 XBig12= 9.24D-14 1.17D-08. 5 vectors produced by pass 62 Test12= 2.04D-13 1.00D-09 XBig12= 1.21D-13 1.15D-08. 5 vectors produced by pass 63 Test12= 2.04D-13 1.00D-09 XBig12= 1.25D-13 1.03D-08. 5 vectors produced by pass 64 Test12= 2.04D-13 1.00D-09 XBig12= 8.41D-14 9.78D-09. 5 vectors produced by pass 65 Test12= 2.04D-13 1.00D-09 XBig12= 1.43D-13 1.20D-08. 5 vectors produced by pass 66 Test12= 2.04D-13 1.00D-09 XBig12= 8.20D-14 8.99D-09. 5 vectors produced by pass 67 Test12= 2.04D-13 1.00D-09 XBig12= 7.63D-14 1.07D-08. 5 vectors produced by pass 68 Test12= 2.04D-13 1.00D-09 XBig12= 1.67D-13 1.86D-08. 5 vectors produced by pass 69 Test12= 2.04D-13 1.00D-09 XBig12= 9.82D-14 9.31D-09. 5 vectors produced by pass 70 Test12= 2.04D-13 1.00D-09 XBig12= 2.53D-13 1.48D-08. 4 vectors produced by pass 71 Test12= 2.04D-13 1.00D-09 XBig12= 2.10D-14 5.32D-09. 4 vectors produced by pass 72 Test12= 2.04D-13 1.00D-09 XBig12= 1.74D-13 1.83D-08. 4 vectors produced by pass 73 Test12= 2.04D-13 1.00D-09 XBig12= 5.54D-14 7.69D-09. 4 vectors produced by pass 74 Test12= 2.04D-13 1.00D-09 XBig12= 1.81D-13 1.45D-08. 4 vectors produced by pass 75 Test12= 2.04D-13 1.00D-09 XBig12= 4.67D-14 6.93D-09. 4 vectors produced by pass 76 Test12= 2.04D-13 1.00D-09 XBig12= 1.61D-13 1.32D-08. 4 vectors produced by pass 77 Test12= 2.04D-13 1.00D-09 XBig12= 1.19D-13 1.16D-08. 4 vectors produced by pass 78 Test12= 2.04D-13 1.00D-09 XBig12= 9.52D-14 9.92D-09. 4 vectors produced by pass 79 Test12= 2.04D-13 1.00D-09 XBig12= 7.27D-14 9.43D-09. 4 vectors produced by pass 80 Test12= 2.04D-13 1.00D-09 XBig12= 7.68D-14 1.00D-08. 4 vectors produced by pass 81 Test12= 2.04D-13 1.00D-09 XBig12= 8.02D-14 8.56D-09. 4 vectors produced by pass 82 Test12= 2.04D-13 1.00D-09 XBig12= 7.31D-14 8.22D-09. 4 vectors produced by pass 83 Test12= 2.04D-13 1.00D-09 XBig12= 1.36D-13 1.30D-08. 4 vectors produced by pass 84 Test12= 2.04D-13 1.00D-09 XBig12= 5.42D-14 6.69D-09. 4 vectors produced by pass 85 Test12= 2.04D-13 1.00D-09 XBig12= 9.37D-14 9.68D-09. 4 vectors produced by pass 86 Test12= 2.04D-13 1.00D-09 XBig12= 9.80D-14 8.76D-09. 4 vectors produced by pass 87 Test12= 2.04D-13 1.00D-09 XBig12= 1.62D-13 1.43D-08. 4 vectors produced by pass 88 Test12= 2.04D-13 1.00D-09 XBig12= 1.64D-13 1.23D-08. 4 vectors produced by pass 89 Test12= 2.04D-13 1.00D-09 XBig12= 9.06D-14 1.00D-08. 4 vectors produced by pass 90 Test12= 2.04D-13 1.00D-09 XBig12= 9.39D-14 9.37D-09. 4 vectors produced by pass 91 Test12= 2.04D-13 1.00D-09 XBig12= 6.15D-14 9.79D-09. 4 vectors produced by pass 92 Test12= 2.04D-13 1.00D-09 XBig12= 8.62D-14 9.73D-09. 4 vectors produced by pass 93 Test12= 2.04D-13 1.00D-09 XBig12= 6.52D-14 8.61D-09. 4 vectors produced by pass 94 Test12= 2.04D-13 1.00D-09 XBig12= 9.83D-14 1.02D-08. 4 vectors produced by pass 95 Test12= 2.04D-13 1.00D-09 XBig12= 1.10D-13 1.06D-08. 4 vectors produced by pass 96 Test12= 2.04D-13 1.00D-09 XBig12= 1.30D-13 1.21D-08. 4 vectors produced by pass 97 Test12= 2.04D-13 1.00D-09 XBig12= 7.60D-14 7.97D-09. 4 vectors produced by pass 98 Test12= 2.04D-13 1.00D-09 XBig12= 4.60D-14 6.62D-09. 4 vectors produced by pass 99 Test12= 2.04D-13 1.00D-09 XBig12= 8.10D-14 1.01D-08. 4 vectors produced by pass100 Test12= 2.04D-13 1.00D-09 XBig12= 3.24D-14 6.79D-09. 4 vectors produced by pass101 Test12= 2.04D-13 1.00D-09 XBig12= 1.26D-13 1.19D-08. 4 vectors produced by pass102 Test12= 2.04D-13 1.00D-09 XBig12= 3.38D-14 5.02D-09. 4 vectors produced by pass103 Test12= 2.04D-13 1.00D-09 XBig12= 1.06D-13 1.11D-08. 4 vectors produced by pass104 Test12= 2.04D-13 1.00D-09 XBig12= 4.58D-14 6.69D-09. 4 vectors produced by pass105 Test12= 2.04D-13 1.00D-09 XBig12= 1.04D-13 1.50D-08. 4 vectors produced by pass106 Test12= 2.04D-13 1.00D-09 XBig12= 1.11D-13 9.66D-09. 4 vectors produced by pass107 Test12= 2.04D-13 1.00D-09 XBig12= 1.15D-13 9.81D-09. 4 vectors produced by pass108 Test12= 2.04D-13 1.00D-09 XBig12= 9.87D-14 9.64D-09. 4 vectors produced by pass109 Test12= 2.04D-13 1.00D-09 XBig12= 1.50D-13 1.11D-08. 4 vectors produced by pass110 Test12= 2.04D-13 1.00D-09 XBig12= 8.83D-14 1.15D-08. 4 vectors produced by pass111 Test12= 2.04D-13 1.00D-09 XBig12= 1.19D-13 1.04D-08. 4 vectors produced by pass112 Test12= 2.04D-13 1.00D-09 XBig12= 1.12D-13 9.33D-09. 4 vectors produced by pass113 Test12= 2.04D-13 1.00D-09 XBig12= 4.56D-14 6.34D-09. 4 vectors produced by pass114 Test12= 2.04D-13 1.00D-09 XBig12= 9.95D-14 1.06D-08. 4 vectors produced by pass115 Test12= 2.04D-13 1.00D-09 XBig12= 1.62D-13 1.56D-08. 4 vectors produced by pass116 Test12= 2.04D-13 1.00D-09 XBig12= 9.51D-14 9.83D-09. 4 vectors produced by pass117 Test12= 2.04D-13 1.00D-09 XBig12= 9.59D-14 9.81D-09. 4 vectors produced by pass118 Test12= 2.04D-13 1.00D-09 XBig12= 1.49D-13 1.13D-08. 4 vectors produced by pass119 Test12= 2.04D-13 1.00D-09 XBig12= 1.35D-13 1.02D-08. 4 vectors produced by pass120 Test12= 2.04D-13 1.00D-09 XBig12= 8.09D-14 9.44D-09. 4 vectors produced by pass121 Test12= 2.04D-13 1.00D-09 XBig12= 9.16D-14 1.15D-08. 4 vectors produced by pass122 Test12= 2.04D-13 1.00D-09 XBig12= 1.23D-13 1.03D-08. 4 vectors produced by pass123 Test12= 2.04D-13 1.00D-09 XBig12= 1.03D-13 9.60D-09. 4 vectors produced by pass124 Test12= 2.04D-13 1.00D-09 XBig12= 1.65D-13 1.28D-08. 4 vectors produced by pass125 Test12= 2.04D-13 1.00D-09 XBig12= 1.15D-13 9.61D-09. 4 vectors produced by pass126 Test12= 2.04D-13 1.00D-09 XBig12= 1.21D-13 1.18D-08. 4 vectors produced by pass127 Test12= 2.04D-13 1.00D-09 XBig12= 1.42D-13 1.14D-08. 4 vectors produced by pass128 Test12= 2.04D-13 1.00D-09 XBig12= 9.16D-14 1.14D-08. 4 vectors produced by pass129 Test12= 2.04D-13 1.00D-09 XBig12= 1.10D-13 1.02D-08. 4 vectors produced by pass130 Test12= 2.04D-13 1.00D-09 XBig12= 1.74D-13 1.22D-08. 4 vectors produced by pass131 Test12= 2.04D-13 1.00D-09 XBig12= 8.35D-14 8.70D-09. 4 vectors produced by pass132 Test12= 2.04D-13 1.00D-09 XBig12= 2.23D-13 1.63D-08. 4 vectors produced by pass133 Test12= 2.04D-13 1.00D-09 XBig12= 6.59D-14 7.90D-09. 4 vectors produced by pass134 Test12= 2.04D-13 1.00D-09 XBig12= 1.63D-13 1.35D-08. 4 vectors produced by pass135 Test12= 2.04D-13 1.00D-09 XBig12= 5.92D-14 7.54D-09. 4 vectors produced by pass136 Test12= 2.04D-13 1.00D-09 XBig12= 1.26D-13 1.27D-08. 4 vectors produced by pass137 Test12= 2.04D-13 1.00D-09 XBig12= 8.85D-14 9.61D-09. 4 vectors produced by pass138 Test12= 2.04D-13 1.00D-09 XBig12= 1.59D-13 1.23D-08. 4 vectors produced by pass139 Test12= 2.04D-13 1.00D-09 XBig12= 8.74D-14 1.02D-08. 4 vectors produced by pass140 Test12= 2.04D-13 1.00D-09 XBig12= 7.98D-14 1.07D-08. 4 vectors produced by pass141 Test12= 2.04D-13 1.00D-09 XBig12= 1.07D-13 1.02D-08. 4 vectors produced by pass142 Test12= 2.04D-13 1.00D-09 XBig12= 1.43D-13 1.35D-08. 4 vectors produced by pass143 Test12= 2.04D-13 1.00D-09 XBig12= 6.26D-14 9.04D-09. 4 vectors produced by pass144 Test12= 2.04D-13 1.00D-09 XBig12= 1.21D-13 1.05D-08. 4 vectors produced by pass145 Test12= 2.04D-13 1.00D-09 XBig12= 6.64D-14 7.06D-09. 4 vectors produced by pass146 Test12= 2.04D-13 1.00D-09 XBig12= 1.23D-13 1.11D-08. 4 vectors produced by pass147 Test12= 2.04D-13 1.00D-09 XBig12= 7.62D-14 8.60D-09. 4 vectors produced by pass148 Test12= 2.04D-13 1.00D-09 XBig12= 1.32D-13 9.78D-09. 4 vectors produced by pass149 Test12= 2.04D-13 1.00D-09 XBig12= 1.18D-13 1.03D-08. 4 vectors produced by pass150 Test12= 2.04D-13 1.00D-09 XBig12= 7.74D-14 7.85D-09. 4 vectors produced by pass151 Test12= 2.04D-13 1.00D-09 XBig12= 1.25D-13 1.38D-08. 4 vectors produced by pass152 Test12= 2.04D-13 1.00D-09 XBig12= 1.04D-13 1.08D-08. 4 vectors produced by pass153 Test12= 2.04D-13 1.00D-09 XBig12= 1.53D-13 1.71D-08. 4 vectors produced by pass154 Test12= 2.04D-13 1.00D-09 XBig12= 1.21D-13 1.18D-08. 4 vectors produced by pass155 Test12= 2.04D-13 1.00D-09 XBig12= 1.26D-13 1.23D-08. 4 vectors produced by pass156 Test12= 2.04D-13 1.00D-09 XBig12= 5.17D-14 6.72D-09. 4 vectors produced by pass157 Test12= 2.04D-13 1.00D-09 XBig12= 5.85D-14 7.59D-09. 4 vectors produced by pass158 Test12= 2.04D-13 1.00D-09 XBig12= 9.29D-14 9.28D-09. 4 vectors produced by pass159 Test12= 2.04D-13 1.00D-09 XBig12= 1.06D-13 1.01D-08. 4 vectors produced by pass160 Test12= 2.04D-13 1.00D-09 XBig12= 3.64D-14 5.86D-09. 4 vectors produced by pass161 Test12= 2.04D-13 1.00D-09 XBig12= 6.68D-14 7.78D-09. 4 vectors produced by pass162 Test12= 2.04D-13 1.00D-09 XBig12= 1.16D-13 1.15D-08. 4 vectors produced by pass163 Test12= 2.04D-13 1.00D-09 XBig12= 3.84D-14 6.49D-09. 4 vectors produced by pass164 Test12= 2.04D-13 1.00D-09 XBig12= 9.25D-14 9.09D-09. 4 vectors produced by pass165 Test12= 2.04D-13 1.00D-09 XBig12= 5.50D-14 7.80D-09. 4 vectors produced by pass166 Test12= 2.04D-13 1.00D-09 XBig12= 1.25D-13 1.00D-08. 4 vectors produced by pass167 Test12= 2.04D-13 1.00D-09 XBig12= 9.79D-14 8.85D-09. 4 vectors produced by pass168 Test12= 2.04D-13 1.00D-09 XBig12= 1.07D-13 8.91D-09. 4 vectors produced by pass169 Test12= 2.04D-13 1.00D-09 XBig12= 1.53D-13 1.06D-08. 4 vectors produced by pass170 Test12= 2.04D-13 1.00D-09 XBig12= 9.72D-14 9.41D-09. 4 vectors produced by pass171 Test12= 2.04D-13 1.00D-09 XBig12= 1.23D-13 1.18D-08. 4 vectors produced by pass172 Test12= 2.04D-13 1.00D-09 XBig12= 1.14D-13 1.04D-08. 4 vectors produced by pass173 Test12= 2.04D-13 1.00D-09 XBig12= 1.35D-13 1.12D-08. 4 vectors produced by pass174 Test12= 2.04D-13 1.00D-09 XBig12= 5.17D-14 7.34D-09. 4 vectors produced by pass175 Test12= 2.04D-13 1.00D-09 XBig12= 7.41D-14 9.50D-09. 4 vectors produced by pass176 Test12= 2.04D-13 1.00D-09 XBig12= 7.87D-14 8.46D-09. 4 vectors produced by pass177 Test12= 2.04D-13 1.00D-09 XBig12= 1.16D-13 9.82D-09. 4 vectors produced by pass178 Test12= 2.04D-13 1.00D-09 XBig12= 7.52D-14 6.96D-09. 4 vectors produced by pass179 Test12= 2.04D-13 1.00D-09 XBig12= 1.00D-13 8.88D-09. 4 vectors produced by pass180 Test12= 2.04D-13 1.00D-09 XBig12= 8.89D-14 8.98D-09. 4 vectors produced by pass181 Test12= 2.04D-13 1.00D-09 XBig12= 9.31D-14 1.13D-08. 4 vectors produced by pass182 Test12= 2.04D-13 1.00D-09 XBig12= 1.15D-13 1.02D-08. 4 vectors produced by pass183 Test12= 2.04D-13 1.00D-09 XBig12= 1.44D-13 9.59D-09. 4 vectors produced by pass184 Test12= 2.04D-13 1.00D-09 XBig12= 9.62D-14 8.67D-09. 4 vectors produced by pass185 Test12= 2.04D-13 1.00D-09 XBig12= 1.11D-13 1.33D-08. 4 vectors produced by pass186 Test12= 2.04D-13 1.00D-09 XBig12= 1.95D-13 1.20D-08. 4 vectors produced by pass187 Test12= 2.04D-13 1.00D-09 XBig12= 1.09D-13 1.03D-08. 4 vectors produced by pass188 Test12= 2.04D-13 1.00D-09 XBig12= 1.60D-13 1.49D-08. 4 vectors produced by pass189 Test12= 2.04D-13 1.00D-09 XBig12= 1.01D-13 8.19D-09. 4 vectors produced by pass190 Test12= 2.04D-13 1.00D-09 XBig12= 7.62D-14 8.37D-09. 4 vectors produced by pass191 Test12= 2.04D-13 1.00D-09 XBig12= 1.06D-13 1.05D-08. 4 vectors produced by pass192 Test12= 2.04D-13 1.00D-09 XBig12= 6.72D-14 6.58D-09. 4 vectors produced by pass193 Test12= 2.04D-13 1.00D-09 XBig12= 7.19D-14 8.44D-09. 4 vectors produced by pass194 Test12= 2.04D-13 1.00D-09 XBig12= 1.54D-13 9.50D-09. 4 vectors produced by pass195 Test12= 2.04D-13 1.00D-09 XBig12= 5.90D-14 7.97D-09. 4 vectors produced by pass196 Test12= 2.04D-13 1.00D-09 XBig12= 7.44D-14 7.10D-09. 4 vectors produced by pass197 Test12= 2.04D-13 1.00D-09 XBig12= 1.16D-13 1.24D-08. 4 vectors produced by pass198 Test12= 2.04D-13 1.00D-09 XBig12= 4.79D-14 6.51D-09. 4 vectors produced by pass199 Test12= 2.04D-13 1.00D-09 XBig12= 1.07D-13 1.03D-08. 4 vectors produced by pass200 Test12= 2.04D-13 1.00D-09 XBig12= 1.31D-13 1.06D-08. 4 vectors produced by pass201 Test12= 2.04D-13 1.00D-09 XBig12= 1.53D-13 1.19D-08. 4 vectors produced by pass202 Test12= 2.04D-13 1.00D-09 XBig12= 6.30D-14 8.47D-09. 4 vectors produced by pass203 Test12= 2.04D-13 1.00D-09 XBig12= 9.12D-14 8.71D-09. 4 vectors produced by pass204 Test12= 2.04D-13 1.00D-09 XBig12= 1.01D-13 8.37D-09. 4 vectors produced by pass205 Test12= 2.04D-13 1.00D-09 XBig12= 9.73D-14 1.07D-08. 4 vectors produced by pass206 Test12= 2.04D-13 1.00D-09 XBig12= 8.13D-14 7.54D-09. 4 vectors produced by pass207 Test12= 2.04D-13 1.00D-09 XBig12= 8.14D-14 7.51D-09. 4 vectors produced by pass208 Test12= 2.04D-13 1.00D-09 XBig12= 6.97D-14 7.87D-09. 4 vectors produced by pass209 Test12= 2.04D-13 1.00D-09 XBig12= 1.01D-13 7.63D-09. 4 vectors produced by pass210 Test12= 2.04D-13 1.00D-09 XBig12= 6.86D-14 7.00D-09. 4 vectors produced by pass211 Test12= 2.04D-13 1.00D-09 XBig12= 9.50D-14 1.13D-08. 4 vectors produced by pass212 Test12= 2.04D-13 1.00D-09 XBig12= 4.06D-14 6.12D-09. 4 vectors produced by pass213 Test12= 2.04D-13 1.00D-09 XBig12= 9.31D-14 1.09D-08. 4 vectors produced by pass214 Test12= 2.04D-13 1.00D-09 XBig12= 9.70D-14 8.19D-09. 4 vectors produced by pass215 Test12= 2.04D-13 1.00D-09 XBig12= 1.26D-13 9.80D-09. 4 vectors produced by pass216 Test12= 2.04D-13 1.00D-09 XBig12= 4.76D-14 5.35D-09. 4 vectors produced by pass217 Test12= 2.04D-13 1.00D-09 XBig12= 8.33D-14 1.03D-08. 4 vectors produced by pass218 Test12= 2.04D-13 1.00D-09 XBig12= 9.06D-14 8.07D-09. 4 vectors produced by pass219 Test12= 2.04D-13 1.00D-09 XBig12= 9.31D-14 1.09D-08. 4 vectors produced by pass220 Test12= 2.04D-13 1.00D-09 XBig12= 9.41D-14 9.50D-09. 4 vectors produced by pass221 Test12= 2.04D-13 1.00D-09 XBig12= 6.70D-14 7.18D-09. 4 vectors produced by pass222 Test12= 2.04D-13 1.00D-09 XBig12= 8.29D-14 8.53D-09. 4 vectors produced by pass223 Test12= 2.04D-13 1.00D-09 XBig12= 1.56D-13 1.19D-08. 4 vectors produced by pass224 Test12= 2.04D-13 1.00D-09 XBig12= 1.08D-13 9.91D-09. 4 vectors produced by pass225 Test12= 2.04D-13 1.00D-09 XBig12= 8.53D-14 7.86D-09. 4 vectors produced by pass226 Test12= 2.04D-13 1.00D-09 XBig12= 9.52D-14 9.39D-09. 4 vectors produced by pass227 Test12= 2.04D-13 1.00D-09 XBig12= 1.45D-13 1.08D-08. 4 vectors produced by pass228 Test12= 2.04D-13 1.00D-09 XBig12= 8.62D-14 7.62D-09. 4 vectors produced by pass229 Test12= 2.04D-13 1.00D-09 XBig12= 1.13D-13 9.93D-09. 4 vectors produced by pass230 Test12= 2.04D-13 1.00D-09 XBig12= 6.25D-14 6.80D-09. 4 vectors produced by pass231 Test12= 2.04D-13 1.00D-09 XBig12= 1.02D-13 9.00D-09. 4 vectors produced by pass232 Test12= 2.04D-13 1.00D-09 XBig12= 9.97D-14 9.06D-09. 4 vectors produced by pass233 Test12= 2.04D-13 1.00D-09 XBig12= 5.10D-14 6.47D-09. 4 vectors produced by pass234 Test12= 2.04D-13 1.00D-09 XBig12= 8.87D-14 7.68D-09. 4 vectors produced by pass235 Test12= 2.04D-13 1.00D-09 XBig12= 6.38D-14 6.56D-09. 4 vectors produced by pass236 Test12= 2.04D-13 1.00D-09 XBig12= 1.55D-13 1.20D-08. 4 vectors produced by pass237 Test12= 2.04D-13 1.00D-09 XBig12= 6.27D-14 6.03D-09. 4 vectors produced by pass238 Test12= 2.04D-13 1.00D-09 XBig12= 4.01D-14 6.17D-09. 4 vectors produced by pass239 Test12= 2.04D-13 1.00D-09 XBig12= 9.75D-14 9.85D-09. 4 vectors produced by pass240 Test12= 2.04D-13 1.00D-09 XBig12= 7.97D-14 8.91D-09. 4 vectors produced by pass241 Test12= 2.04D-13 1.00D-09 XBig12= 9.16D-14 8.62D-09. 4 vectors produced by pass242 Test12= 2.04D-13 1.00D-09 XBig12= 1.25D-13 1.00D-08. 4 vectors produced by pass243 Test12= 2.04D-13 1.00D-09 XBig12= 5.53D-14 5.83D-09. 4 vectors produced by pass244 Test12= 2.04D-13 1.00D-09 XBig12= 1.08D-13 9.19D-09. 4 vectors produced by pass245 Test12= 2.04D-13 1.00D-09 XBig12= 8.30D-14 7.59D-09. 4 vectors produced by pass246 Test12= 2.04D-13 1.00D-09 XBig12= 1.12D-13 1.15D-08. 4 vectors produced by pass247 Test12= 2.04D-13 1.00D-09 XBig12= 8.89D-14 8.13D-09. 4 vectors produced by pass248 Test12= 2.04D-13 1.00D-09 XBig12= 1.27D-13 1.06D-08. 4 vectors produced by pass249 Test12= 2.04D-13 1.00D-09 XBig12= 8.14D-14 7.66D-09. 4 vectors produced by pass250 Test12= 2.04D-13 1.00D-09 XBig12= 7.11D-14 6.35D-09. 4 vectors produced by pass251 Test12= 2.04D-13 1.00D-09 XBig12= 1.11D-13 7.85D-09. 4 vectors produced by pass252 Test12= 2.04D-13 1.00D-09 XBig12= 7.38D-14 7.20D-09. 4 vectors produced by pass253 Test12= 2.04D-13 1.00D-09 XBig12= 1.00D-13 8.33D-09. 4 vectors produced by pass254 Test12= 2.04D-13 1.00D-09 XBig12= 6.41D-14 5.87D-09. 4 vectors produced by pass255 Test12= 2.04D-13 1.00D-09 XBig12= 5.74D-14 7.04D-09. 4 vectors produced by pass256 Test12= 2.04D-13 1.00D-09 XBig12= 8.88D-14 8.03D-09. 4 vectors produced by pass257 Test12= 2.04D-13 1.00D-09 XBig12= 1.12D-13 1.03D-08. 4 vectors produced by pass258 Test12= 2.04D-13 1.00D-09 XBig12= 7.37D-14 7.51D-09. 4 vectors produced by pass259 Test12= 2.04D-13 1.00D-09 XBig12= 7.07D-14 8.19D-09. 4 vectors produced by pass260 Test12= 2.04D-13 1.00D-09 XBig12= 7.84D-14 7.58D-09. 4 vectors produced by pass261 Test12= 2.04D-13 1.00D-09 XBig12= 6.40D-14 7.71D-09. 4 vectors produced by pass262 Test12= 2.04D-13 1.00D-09 XBig12= 7.39D-14 7.07D-09. 4 vectors produced by pass263 Test12= 2.04D-13 1.00D-09 XBig12= 1.16D-13 9.29D-09. 4 vectors produced by pass264 Test12= 2.04D-13 1.00D-09 XBig12= 6.90D-14 6.84D-09. 4 vectors produced by pass265 Test12= 2.04D-13 1.00D-09 XBig12= 7.63D-14 7.96D-09. 4 vectors produced by pass266 Test12= 2.04D-13 1.00D-09 XBig12= 1.14D-13 9.65D-09. 4 vectors produced by pass267 Test12= 2.04D-13 1.00D-09 XBig12= 9.12D-14 8.60D-09. 4 vectors produced by pass268 Test12= 2.04D-13 1.00D-09 XBig12= 9.28D-14 7.92D-09. 4 vectors produced by pass269 Test12= 2.04D-13 1.00D-09 XBig12= 7.42D-14 9.10D-09. 4 vectors produced by pass270 Test12= 2.04D-13 1.00D-09 XBig12= 6.75D-14 7.48D-09. 4 vectors produced by pass271 Test12= 2.04D-13 1.00D-09 XBig12= 6.72D-14 5.89D-09. 4 vectors produced by pass272 Test12= 2.04D-13 1.00D-09 XBig12= 8.61D-14 8.30D-09. 4 vectors produced by pass273 Test12= 2.04D-13 1.00D-09 XBig12= 7.82D-14 7.58D-09. 4 vectors produced by pass274 Test12= 2.04D-13 1.00D-09 XBig12= 1.03D-13 8.73D-09. 4 vectors produced by pass275 Test12= 2.04D-13 1.00D-09 XBig12= 7.65D-14 7.17D-09. 4 vectors produced by pass276 Test12= 2.04D-13 1.00D-09 XBig12= 1.34D-13 1.02D-08. 4 vectors produced by pass277 Test12= 2.04D-13 1.00D-09 XBig12= 9.16D-14 8.42D-09. 4 vectors produced by pass278 Test12= 2.04D-13 1.00D-09 XBig12= 8.31D-14 7.97D-09. 4 vectors produced by pass279 Test12= 2.04D-13 1.00D-09 XBig12= 1.02D-13 8.62D-09. 4 vectors produced by pass280 Test12= 2.04D-13 1.00D-09 XBig12= 4.11D-14 5.37D-09. 4 vectors produced by pass281 Test12= 2.04D-13 1.00D-09 XBig12= 9.62D-14 8.63D-09. 4 vectors produced by pass282 Test12= 2.04D-13 1.00D-09 XBig12= 7.56D-14 7.23D-09. 4 vectors produced by pass283 Test12= 2.04D-13 1.00D-09 XBig12= 8.25D-14 7.18D-09. 4 vectors produced by pass284 Test12= 2.04D-13 1.00D-09 XBig12= 9.05D-14 7.94D-09. 4 vectors produced by pass285 Test12= 2.04D-13 1.00D-09 XBig12= 5.17D-14 5.75D-09. 4 vectors produced by pass286 Test12= 2.04D-13 1.00D-09 XBig12= 1.15D-13 8.46D-09. 4 vectors produced by pass287 Test12= 2.04D-13 1.00D-09 XBig12= 6.21D-14 7.47D-09. 4 vectors produced by pass288 Test12= 2.04D-13 1.00D-09 XBig12= 8.26D-14 8.03D-09. 4 vectors produced by pass289 Test12= 2.04D-13 1.00D-09 XBig12= 7.54D-14 7.45D-09. 4 vectors produced by pass290 Test12= 2.04D-13 1.00D-09 XBig12= 7.36D-14 8.27D-09. 4 vectors produced by pass291 Test12= 2.04D-13 1.00D-09 XBig12= 7.46D-14 7.65D-09. 4 vectors produced by pass292 Test12= 2.04D-13 1.00D-09 XBig12= 8.36D-14 7.70D-09. 4 vectors produced by pass293 Test12= 2.04D-13 1.00D-09 XBig12= 7.02D-14 7.60D-09. 4 vectors produced by pass294 Test12= 2.04D-13 1.00D-09 XBig12= 6.06D-14 6.43D-09. 3 vectors produced by pass295 Test12= 2.04D-13 1.00D-09 XBig12= 4.43D-14 5.71D-09. 3 vectors produced by pass296 Test12= 2.04D-13 1.00D-09 XBig12= 8.20D-14 1.07D-08. 3 vectors produced by pass297 Test12= 2.04D-13 1.00D-09 XBig12= 4.64D-14 5.77D-09. 3 vectors produced by pass298 Test12= 2.04D-13 1.00D-09 XBig12= 9.37D-14 8.83D-09. 3 vectors produced by pass299 Test12= 2.04D-13 1.00D-09 XBig12= 4.64D-14 5.11D-09. 3 vectors produced by pass300 Test12= 2.04D-13 1.00D-09 XBig12= 6.53D-14 6.81D-09. 3 vectors produced by pass301 Test12= 2.04D-13 1.00D-09 XBig12= 1.09D-13 8.08D-09. 3 vectors produced by pass302 Test12= 2.04D-13 1.00D-09 XBig12= 7.17D-14 7.02D-09. 3 vectors produced by pass303 Test12= 2.04D-13 1.00D-09 XBig12= 5.91D-14 6.39D-09. 3 vectors produced by pass304 Test12= 2.04D-13 1.00D-09 XBig12= 8.89D-14 8.38D-09. 3 vectors produced by pass305 Test12= 2.04D-13 1.00D-09 XBig12= 7.11D-14 6.60D-09. 3 vectors produced by pass306 Test12= 2.04D-13 1.00D-09 XBig12= 4.62D-14 6.00D-09. 3 vectors produced by pass307 Test12= 2.04D-13 1.00D-09 XBig12= 7.77D-14 7.29D-09. 3 vectors produced by pass308 Test12= 2.04D-13 1.00D-09 XBig12= 6.69D-14 6.39D-09. 3 vectors produced by pass309 Test12= 2.04D-13 1.00D-09 XBig12= 8.69D-14 8.23D-09. 3 vectors produced by pass310 Test12= 2.04D-13 1.00D-09 XBig12= 7.18D-14 7.31D-09. 3 vectors produced by pass311 Test12= 2.04D-13 1.00D-09 XBig12= 8.19D-14 6.50D-09. 3 vectors produced by pass312 Test12= 2.04D-13 1.00D-09 XBig12= 8.81D-14 1.00D-08. 3 vectors produced by pass313 Test12= 2.04D-13 1.00D-09 XBig12= 4.09D-14 5.70D-09. 3 vectors produced by pass314 Test12= 2.04D-13 1.00D-09 XBig12= 3.59D-14 5.44D-09. 3 vectors produced by pass315 Test12= 2.04D-13 1.00D-09 XBig12= 8.65D-14 7.70D-09. 3 vectors produced by pass316 Test12= 2.04D-13 1.00D-09 XBig12= 7.42D-14 7.31D-09. 3 vectors produced by pass317 Test12= 2.04D-13 1.00D-09 XBig12= 6.70D-14 7.52D-09. 3 vectors produced by pass318 Test12= 2.04D-13 1.00D-09 XBig12= 6.96D-14 6.85D-09. 3 vectors produced by pass319 Test12= 2.04D-13 1.00D-09 XBig12= 5.39D-14 6.16D-09. 3 vectors produced by pass320 Test12= 2.04D-13 1.00D-09 XBig12= 1.02D-13 8.58D-09. 3 vectors produced by pass321 Test12= 2.04D-13 1.00D-09 XBig12= 7.17D-14 6.21D-09. 3 vectors produced by pass322 Test12= 2.04D-13 1.00D-09 XBig12= 8.82D-14 8.72D-09. 2 vectors produced by pass323 Test12= 2.04D-13 1.00D-09 XBig12= 7.01D-14 6.54D-09. InvSVY: IOpt=1 It= 1 EMax= 1.50D-15 Solved reduced A of dimension 2247 with 117 vectors. End of Minotr F.D. properties file 721 does not exist. 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 5 5 5 5 5 5 5 5 5 5 5 5 53 53 53 53 53 53 53 53 53 53 53 1 6 6 6 6 1 6 1 6 1 1 6 1 1 1 -0.000004809 -0.000368753 -0.000773081 0.000093167 -0.000030347 -0.000088369 -0.000547779 0.000770800 0.000231272 0.000895422 0.000071812 0.000614954 0.000657847 -0.000976352 0.000057263 0.000122703 -0.000670733 0.000903313 -0.000740141 -0.000073008 0.000624824 -0.000535814 0.000589394 -0.000759985 0.000987949 0.000347957 -0.000575126 0.000518142 0.001011441 0.000135079 0.000080503 0.000445165 0.001004762 -0.000871296 -0.000686069 -0.000150280 0.001163355 -0.001834024 -0.003359773 -0.001606791 0.002062683 0.000249308 0.002373773 -0.000023345 0.001148786 0.001518191 -0.002203031 -0.000619568 0.000309310 -0.001658109 0.002026234 -0.002187894 -0.000406142 0.001390070 -0.000263444 0.001597634 -0.002075298 0.002090185 0.000250612 -0.001762157 0.001246670 0.002316726 0.000177461 0.000095272 0.001088101 0.002391095 -0.001179149 -0.002340780 -0.000252802 -0.000457185 -0.000233033 -0.000743042 0.002433176 0.000498813 0.002441798 0.000584516 -0.000819309 0.000920935 0.001057992 0.000933965 0.000074362 -0.000087515 0.000499303 -0.000336705 0.004755231 0.005835520 -0.001327114 -0.000422631 -0.000470339 0.000081291 0.001944978 -0.006048936 0.004255227 -0.004900041 0.000161772 -0.002110555 -0.001835943 0.005622172 -0.003818306 -0.004423140 -0.005319246 0.001297321 0.004623184 -0.000394762 0.001237081 -0.002552468 -0.006066729 -0.001585223 -0.000603850 0.004019249 -0.005434094 -0.004331675 0.002499928 0.004509044 0.006066729 0.002139392 9 -3846.65347209 PT10526851S 2024-04-27T09:19:31.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 25 26 27 28 30 32 35 B B B B B B B B B B B B I I I I I I I I I I I C C C C C C C -0.329452 0.275708 -0.041180 0.017272 -0.046676 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0.85692 0.86010 0.86216 0.86841 0.87001 0.87202 0.87421 0.87600 0.87735 0.88171 0.88449 0.88555 0.88882 0.88972 0.89599 0.89746 0.90005 0.90096 0.90295 0.90585 0.90743 0.91008 0.91129 0.91342 0.91418 0.91783 0.91983 0.92151 0.92370 0.92612 0.92941 0.93257 0.93522 0.93739 0.93979 0.94630 0.95385 0.95447 0.95491 0.95788 0.96640 0.96914 0.97366 0.98304 0.98354 0.98747 0.98779 0.98859 0.99103 0.99215 0.99609 0.99745 0.99999 1.00397 1.01191 1.01379 1.01588 1.01921 1.02270 1.02590 1.03030 1.03400 1.03747 1.03899 1.04182 1.04451 1.04655 1.04838 1.05162 1.05460 1.05580 1.05660 1.05971 1.06059 1.06097 1.06783 1.06828 1.06919 1.07697 1.07746 1.08514 1.08737 1.09587 1.09943 1.10158 1.10502 1.10525 1.11362 1.11736 1.12652 1.12696 1.13612 1.13759 1.14567 1.14670 1.15050 1.15279 1.15796 1.16030 1.16745 1.16757 1.17009 1.17576 1.17692 1.18292 1.18338 1.18706 1.18943 1.19597 1.19730 1.19819 1.20961 1.20972 1.21390 1.21758 1.22896 1.23112 1.24360 1.24467 1.25517 1.25628 1.25878 1.26090 1.26696 1.27277 1.27587 1.28386 1.28824 1.29804 1.29923 1.30004 1.31526 1.31744 1.32757 1.32839 1.33066 1.33321 1.33716 1.34051 1.35224 1.35254 1.35752 1.36153 1.36428 1.36863 1.37126 1.37212 1.38208 1.38461 1.38871 1.39048 1.39330 1.39747 1.40255 1.41128 1.41456 1.42780 1.42785 1.42851 1.43198 1.43486 1.44165 1.44506 1.45331 1.45417 1.45691 1.45981 1.46460 1.46702 1.46963 1.48192 1.48448 1.48487 1.48617 1.49013 1.49288 1.49584 1.49611 1.50585 1.50938 1.51321 1.51386 1.51721 1.51859 1.52488 1.52590 1.53472 1.53669 1.54054 1.54204 1.55466 1.55802 1.56072 1.56239 1.56514 1.57024 1.57707 1.58080 1.58082 1.58820 1.59194 1.59600 1.59767 1.60796 1.60822 1.61040 1.61502 1.61816 1.62343 1.62522 1.63331 1.63622 1.63728 1.64151 1.64400 1.64440 1.64692 1.64721 1.65206 1.65590 1.65971 1.66509 1.66646 1.66881 1.67345 1.67363 1.67674 1.68342 1.68710 1.69102 1.69310 1.69891 1.70097 1.70165 1.70224 1.70781 1.70994 1.71361 1.71479 1.72123 1.72176 1.72495 1.72642 1.73134 1.73218 1.73928 1.74216 1.74495 1.74790 1.74991 1.75718 1.76073 1.76434 1.76665 1.77014 1.77308 1.77483 1.77726 1.78075 1.78519 1.79144 1.79686 1.79730 1.80113 1.80229 1.80691 1.80877 1.81153 1.81203 1.81489 1.81878 1.81987 1.82946 1.82979 1.83207 1.83580 1.83794 1.83979 1.84414 1.84987 1.85074 1.86088 1.86245 1.86406 1.87357 1.88504 1.89025 1.89461 1.90007 1.90858 1.91147 1.91900 1.91939 1.92820 1.93188 1.93408 1.94410 1.95137 1.95301 1.95494 1.95553 1.96955 1.97077 1.97343 1.97523 1.98104 1.98735 1.98805 1.99522 1.99570 2.00251 2.01577 2.02416 2.04042 2.04118 2.06968 2.07591 2.08083 2.08536 2.09077 2.09735 2.10396 2.10576 2.11172 2.12194 2.12460 2.14500 2.16016 2.17166 2.18059 2.19496 2.20264 2.20968 2.21552 2.22360 2.23527 2.24389 2.25196 2.26348 2.26968 2.28327 2.28528 2.29110 2.29713 2.29980 2.30660 2.31373 2.32822 2.33266 2.33427 2.34472 2.34819 2.36152 2.36507 2.37693 2.38483 2.38618 2.38817 2.39479 2.41189 2.42051 2.42865 2.44021 2.45722 2.45774 2.46203 2.47783 2.47911 2.48276 2.49663 2.49947 2.50765 2.52594 2.52713 2.53147 2.53705 2.54865 2.55215 2.55955 2.56596 2.58006 2.58548 2.59362 2.59861 2.61576 2.61728 2.63090 2.64062 2.64362 2.65403 2.65552 2.68433 2.68847 2.68922 2.69553 2.71018 2.71115 2.72025 2.73040 2.73578 2.74890 2.75241 2.75946 2.76658 2.76876 2.78400 2.78517 2.79702 2.79759 2.79824 2.80360 2.80622 2.81139 2.81901 2.82954 2.83995 2.84095 2.85941 2.87268 2.87432 2.88408 2.88706 2.88749 2.90622 2.90836 2.91254 2.91477 2.91830 2.92476 2.93256 2.93263 2.93611 2.93672 2.93849 2.94571 2.95064 2.95435 2.96839 2.98115 2.98943 2.99654 2.99850 3.00158 3.00438 3.00552 3.01131 3.02008 3.02401 3.05061 3.05926 3.06679 3.06977 3.07379 3.07994 3.08274 3.08683 3.08874 3.09724 3.09966 3.10641 3.10686 3.11144 3.11457 3.12203 3.12436 3.12740 3.13756 3.13776 3.14289 3.15257 3.15767 3.16468 3.16761 3.17110 3.17334 3.17400 3.17888 3.18026 3.18300 3.18549 3.18632 3.18740 3.19055 3.19303 3.19484 3.19923 3.20119 3.20166 3.20430 3.20520 3.20611 3.20828 3.21426 3.21715 3.21747 3.22385 3.22439 3.23068 3.23229 3.23369 3.23518 3.23727 3.24043 3.24358 3.24813 3.25319 3.25558 3.25741 3.26007 3.26305 3.26657 3.26933 3.27476 3.27740 3.27915 3.28700 3.28765 3.29079 3.29595 3.29831 3.31300 3.31700 3.31762 3.31963 3.32788 3.32830 3.33228 3.33424 3.33573 3.33989 3.34254 3.34339 3.34419 3.34498 3.34590 3.35436 3.35925 3.35961 3.36478 3.36714 3.36820 3.37337 3.37679 3.38190 3.39285 3.39573 3.39709 3.39914 3.40944 3.41162 3.41518 3.41547 3.42821 3.43027 3.43262 3.43768 3.44221 3.44494 3.44552 3.45361 3.46239 3.47804 3.48392 3.48635 3.49054 3.49748 3.50460 3.50905 3.51641 3.52085 3.52181 3.52249 3.52613 3.53296 3.53309 3.53777 3.54185 3.54959 3.54998 3.55982 3.56010 3.56663 3.57079 3.58282 3.58293 3.58595 3.59153 3.60233 3.61238 3.61858 3.62256 3.62842 3.63419 3.63863 3.64477 3.65168 3.65318 3.65546 3.66066 3.66070 3.66848 3.67086 3.67331 3.67490 3.69824 3.70115 3.71068 3.72390 3.73418 3.73708 3.74090 3.74195 3.74399 3.75942 3.78037 3.79518 3.80201 3.80311 3.82076 3.82303 3.82600 3.84194 3.84450 3.85000 3.85615 3.85990 3.86697 3.87208 3.87520 3.87734 3.89824 3.92345 3.93551 3.94385 3.95291 3.95454 3.96878 3.98113 3.99465 3.99747 4.00107 4.01408 4.02161 4.02232 4.02715 4.04701 4.05756 4.06150 4.08642 4.10704 4.11604 4.12534 4.13287 4.17926 4.20030 4.21609 4.21995 4.22295 4.24823 4.25712 4.27107 4.30203 4.30839 4.33204 4.33397 4.34515 4.37328 4.38325 4.38331 4.40405 4.43065 4.43079 4.46715 4.48960 4.50820 4.53040 4.54137 4.59845 4.62100 4.65707 4.67284 4.68026 4.68487 4.71799 4.75448 4.75973 4.81037 4.81203 4.81771 4.82099 4.82921 4.83045 4.83381 4.84672 4.85235 4.85479 4.87526 4.89814 4.90061 4.93471 4.93813 4.97045 4.98617 5.00465 5.00507 5.03178 5.03432 5.08047 5.09794 5.14702 5.16228 5.19277 5.27313 5.28482 5.32414 5.32693 5.35129 5.42091 5.43408 5.45056 5.48126 5.54664 5.54801 5.55737 5.69605 5.69716 5.72167 5.75444 5.85010 5.86193 5.92806 5.97264 6.30290 6.54607 14.77350 14.78687 14.78938 14.80195 14.80519 14.83551 14.87471 14.90468 14.92732 14.98520 15.01709 15.71111 22.92600 23.26679 23.30432 23.38513 23.42146 23.64856 24.13469 34.70884 34.74879 34.75501 34.75889 34.77678 34.77770 34.78005 34.78245 34.79473 34.79678 34.80081 34.80808 34.81346 34.81653 34.82780 34.83192 34.84548 34.84970 34.87408 34.89553 34.91329 34.91360 35.01318 35.01360 35.02618 35.04268 35.04768 35.04770 35.06641 35.08454 35.08885 35.09757 35.10233 43.14208 43.17566 43.19770 43.20440 43.21014 43.21526 43.21971 43.22114 43.24582 43.26001 43.26686 117.93164 117.99960 118.00164 118.00685 118.00798 118.01065 118.01484 118.01521 118.02337 118.02518 118.02638 1-A. Mulliken charges: 1 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 B B B B B B B B B B B B I I I I I I I I I I I H C C C C H C H C H H C H H H -0.356789 0.267241 -0.036988 0.020664 -0.044312 -0.045786 -0.036973 0.113876 -0.044314 -0.045774 -0.099344 0.113858 0.258900 -0.116682 -0.098719 -0.096848 -0.100721 -0.116681 -0.127145 -0.096848 -0.100721 -0.102584 -0.127143 0.100546 0.017860 -0.169857 -0.169846 -0.183304 0.141876 -0.183295 0.141864 0.074811 0.114846 0.114845 -0.248833 0.086446 0.086438 0.095435 -1.00000 0.000 0.000 0.000 0.000 0.000 0.000 1119.426 -0.355 1080.074 55.064 -0.060 1074.374 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.6967 0.0001 -4.2516 9.6803 -415.0507 -449.1781 -439.4963 0.0004 -8.3739 -0.0005 19.5243 -14.6031 -4.9212 0.0004 -8.3739 -0.0005 -47.6278 -0.0017 -67.0755 -64.4739 0.0006 -18.9014 -60.1093 0.0004 -2.1343 -0.0013 -14990.5961 -11327.1914 -10651.0340 -0.0058 -46.7328 -0.0103 0.0004 -147.0674 -0.0035 -4485.6730 -4464.7042 -3709.6123 -0.0040 2.8568 -0.0003 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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) 0 1-A -3846.6534721 2.498E-9 7.966E-7 6.3280494,-8.9861124,2.658063,1.4099565,11.2279061,4.2145414 C01 [X(C7H8B12I11)] 2.4315696 0.8482449 2.8058554 0.000000367 0.000000443 0.000000446 -0.000000072 0.000000121 -0.000000104 -0.000000446 0.000000111 0.000000319 -0.000000418 0.000000574 0.000000844 -0.000000056 0.000000422 0.000000886 -0.000000451 0.000000456 0.000000601 -0.000000421 0.000000111 0.000000129 -0.000000094 0.000000289 0.000000467 -0.000000024 0.000000398 0.000000804 -0.000000483 0.000000384 0.000000634 -0.000000739 0.000000416 0.000000379 -0.000000042 0.000000275 0.000000333 0.000000606 0.000000040 0.000000468 -0.000000806 0.000000011 -0.000000422 -0.000000648 0.000000898 0.000001358 0.000000355 0.000000565 0.000001220 -0.000000716 0.000000584 0.000000725 -0.000000800 0.000000000 -0.000000351 0.000000460 0.000000058 0.000000227 0.000000330 0.000000538 0.000001222 -0.000000714 0.000000577 0.000000743 -0.000001352 0.000000593 0.000000416 0.000000397 -0.000000048 0.000000229 0.000000729 -0.000000191 -0.000000078 0.000000154 -0.000000401 -0.000000198 0.000000474 0.000000025 -0.000000654 -0.000000101 0.000000329 -0.000000536 0.000002052 -0.000000435 -0.000000619 0.000000163 -0.000000232 -0.000000185 -0.000001434 -0.000000438 -0.000002021 -0.000000035 -0.000000125 -0.000000268 0.000001300 0.000001411 -0.000003245 0.000000283 -0.000000743 -0.000000571 0.000000106 -0.000000757 -0.000000694 0.000000251 -0.000000919 0.000000805 0.000001716 -0.000001753 -0.000000924 -0.000001154 -0.000002128 -0.000001652 0.000001258 -0.000001459 -0.000000732 1609.75607 AuxInfo=1/0/N:35,28,30,26,27,32,25,2,1,8,12,3,7,9,5,10,6,11,4,13,19,23,14,18,20,16,21,17,22,15/E:(2,3)(4,5)(10,11)(12,13)(14,15)(16,17)(21,22)(23,24)(25,26)(27,28)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.6,9.6,10.6,11.6,12.6,13.6,14.6,15.6,16.6,17.6,18.6,19.6,20.2/rA:38nB6B6B6B6B6B6B6B6B6B6B6B6I2IIIIIIIIIIHC3C3C3C3HC3HC3HHCHHH/rB:s1;s2;;s1s4;s4s5;s2s3s6;s1s2s3;s1s4s5s8;s3s4s8s9;s3s4s6s7s10;s1s2s5s6s7;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s2;s25;s25;s26;s26;s27;s27;s28s30;s28;s30;s32;s35;s35;s35;/rC:-.1453,.7383,1.3252;1.2943,-.0195,.6224;.6689,-1.3964,-.3221;-1.8032,.0208,-.849;-1.2082,1.4063,.1003;-.4546,1.0083,-1.4727;1.0775,.1386,-1.1402;-.1003,-1.0142,1.2285;-1.616,-.1258,.9169;-1.1143,-1.4699,-.1518;-.3876,-.7657,-1.6177;.5634,1.4788,-.1003;.4294,1.6245,3.2749;1.8843,-3.1816,-.5639;-3.7618,.0496,-1.7733;-2.3833,3.1948,.4669;-.6952,2.2936,-3.2014;2.8167,.3207,-2.4307;-.0665,-2.307,2.9985;-3.2942,-.227,2.2907;-2.1968,-3.3473,-.1949;-.5303,-1.7531,-3.5415;1.4723,3.4735,-.0825;1.9522,.8918,2.6608;2.6959,.0166,1.3902;3.1318,-1.0587,2.2017;3.6787,.9957,1.1066;4.397,-1.0978,2.7569;2.462,-1.8766,2.3978;4.9432,.954,1.6632;3.4415,1.8025,.4366;5.3249,-.0864,2.5099;4.6758,-1.9418,3.3753;5.654,1.7328,1.4166;6.6891,-.116,3.1357;7.0205,-1.1385,3.3154;7.4252,.3822,2.5051;6.6818,.3997,4.0998; Gaussian 16 GINC-PAUL10 MY119NOKO Title ES64L-G16RevC.02 108 C1[X(C7H8B12I11)] RB3LYP def2TZVPP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/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 0 0 0 0 0 0 1609.75607 AuxInfo=1/0/N:35,28,30,26,27,32,25,2,1,8,12,3,7,9,5,10,6,11,4,13,19,23,14,18,20,16,21,17,22,15/E:(2,3)(4,5)(10,11)(12,13)(14,15)(16,17)(21,22)(23,24)(25,26)(27,28)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.6,9.6,10.6,11.6,12.6,13.6,14.6,15.6,16.6,17.6,18.6,19.6,20.2/rA:38nB6B6B6B6B6B6B6B6B6B6B6B6I2IIIIIIIIIIHC3C3C3C3HC3HC3HHCHHH/rB:s1;s2;;s1s4;s4s5;s2s3s6;s1s2s3;s1s4s5s8;s3s4s8s9;s3s4s6s7s10;s1s2s5s6s7;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s2;s25;s25;s26;s26;s27;s27;s28s30;s28;s30;s32;s35;s35;s35;/rC:-.1453,.7383,1.3252;1.2943,-.0195,.6224;.6689,-1.3964,-.3221;-1.8032,.0208,-.849;-1.2082,1.4063,.1003;-.4546,1.0083,-1.4727;1.0775,.1386,-1.1402;-.1003,-1.0142,1.2285;-1.616,-.1258,.9169;-1.1143,-1.4699,-.1518;-.3876,-.7657,-1.6177;.5634,1.4788,-.1003;.4294,1.6245,3.2749;1.8843,-3.1816,-.5639;-3.7618,.0496,-1.7733;-2.3833,3.1948,.4669;-.6952,2.2936,-3.2014;2.8167,.3207,-2.4307;-.0665,-2.307,2.9985;-3.2942,-.227,2.2907;-2.1968,-3.3473,-.1949;-.5303,-1.7531,-3.5415;1.4723,3.4735,-.0825;1.9522,.8918,2.6608;2.6959,.0166,1.3902;3.1318,-1.0587,2.2017;3.6787,.9957,1.1066;4.397,-1.0978,2.7569;2.462,-1.8766,2.3978;4.9432,.954,1.6632;3.4415,1.8025,.4366;5.3249,-.0864,2.5099;4.6758,-1.9418,3.3753;5.654,1.7328,1.4166;6.6891,-.116,3.1357;7.0205,-1.1385,3.3154;7.4252,.3822,2.5051;6.6818,.3997,4.0998; Title Redundant internal coordinates found in file. (old form). Charge = -1 Multiplicity = 1 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 R51 R52 R53 R54 R55 R56 R57 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 13 25 25 26 26 27 27 28 28 30 30 32 35 35 35 2 5 8 9 12 13 3 7 8 12 25 7 8 10 11 14 5 6 9 10 11 15 6 9 12 16 7 11 12 17 11 12 18 9 10 19 10 20 11 21 22 23 24 26 27 28 29 30 31 32 33 32 34 35 36 37 38 1.7722 1.7539 1.7557 1.7539 1.7557 2.2175 1.7829 1.7829 1.817 1.817 1.5986 1.7868 1.7725 1.7929 1.7868 2.1732 1.7819 1.7841 1.7819 1.7841 1.7926 2.1659 1.789 1.7834 1.7843 2.1712 1.7929 1.7813 1.7723 2.1676 1.7868 1.7725 2.1732 1.7843 1.7723 2.1922 1.789 2.1712 1.7812 2.1676 2.1671 2.1922 1.7981 1.416 1.416 1.3822 1.0752 1.3822 1.0752 1.3946 1.0829 1.3946 1.0829 1.5012 1.0899 1.0899 1.0934 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 2 2 2 5 5 8 8 9 9 12 1 1 1 3 3 7 7 8 8 12 2 2 2 7 7 7 8 8 10 11 5 5 5 6 6 6 9 9 10 11 1 1 1 4 4 6 6 9 9 12 4 4 4 5 5 5 7 11 11 12 2 2 2 3 3 3 6 11 11 12 1 1 1 2 2 2 3 3 9 10 1 1 1 4 4 5 5 5 8 10 3 3 3 4 4 8 8 9 9 11 3 3 3 4 4 6 6 7 7 10 1 1 1 2 2 2 5 5 6 7 1 2 2 26 25 25 28 25 25 30 26 26 32 27 27 32 28 28 30 32 32 32 36 36 37 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 25 25 25 26 26 26 27 27 27 28 28 28 30 30 30 32 32 32 35 35 35 35 35 35 5 9 13 8 13 12 13 12 13 13 3 7 25 12 25 8 25 12 25 25 10 11 14 8 10 14 11 14 14 14 10 11 15 9 10 15 11 15 15 15 4 6 16 12 16 9 16 12 16 16 7 12 17 7 11 17 17 12 17 17 6 11 18 6 12 18 18 12 18 18 3 10 19 9 10 19 9 19 19 19 4 10 20 8 20 8 10 20 20 20 4 9 21 8 21 11 21 11 21 21 4 6 22 7 22 10 22 10 22 22 6 7 23 5 6 23 7 23 23 23 24 26 27 27 28 29 29 30 31 31 32 33 33 32 34 34 30 35 35 36 37 38 37 38 38 112.2197 112.2197 108.0031 110.9317 128.2347 111.4618 116.1491 110.9316 128.2349 116.1487 104.7964 104.7964 120.8028 106.5611 125.4111 106.5611 125.4107 105.9819 121.6752 121.6746 109.2817 108.5997 119.8128 108.3333 107.8299 121.7954 107.5529 121.1412 122.2183 122.6811 108.2122 107.8135 121.2659 108.2122 107.8924 121.8064 107.8135 121.2659 121.8064 122.4757 106.1573 105.9058 121.5874 107.6521 123.3481 107.9269 124.0369 108.2651 120.434 121.528 108.2206 108.0864 121.5395 107.7501 108.0 121.5055 122.0302 107.8089 121.9903 121.5978 109.2817 108.5997 119.8133 107.83 108.3332 121.7954 122.2179 107.5529 122.6806 121.1416 105.9358 106.5519 122.9943 108.7346 108.6706 125.4742 108.8601 124.9222 116.5968 119.0783 106.1574 105.9057 121.5873 107.6521 123.3481 108.2652 107.9269 120.434 121.528 124.0369 108.2206 107.7501 122.0302 108.0864 121.5395 107.8089 121.5978 108.0 121.5056 121.9902 108.1125 108.3429 121.4549 108.1125 121.9097 108.1413 121.5744 108.343 121.455 121.5743 106.5519 105.9359 122.9941 108.7347 108.6706 125.4738 108.8601 116.597 119.0787 124.9222 75.897 121.8736 121.8731 115.2263 122.2417 119.3689 118.3894 122.2417 119.369 118.3893 121.1552 119.1525 119.6773 121.1552 119.1525 119.6773 117.8049 121.0984 121.0966 111.3241 111.3252 110.6219 108.5953 107.4033 107.403 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 5 5 5 9 9 9 13 13 13 2 2 2 8 8 8 13 13 13 5 5 5 12 12 12 13 13 13 2 2 2 12 12 12 13 13 13 8 8 8 9 9 9 13 13 13 2 5 8 9 12 1 1 1 12 12 12 25 25 25 1 1 1 8 8 8 25 25 25 7 7 7 12 12 12 25 25 25 3 3 3 8 8 8 25 25 25 1 1 3 3 7 7 8 8 12 12 8 8 8 10 10 10 14 14 14 7 7 7 11 11 11 14 14 14 2 2 2 7 7 7 14 14 14 2 2 2 8 8 8 14 14 14 10 10 10 11 11 11 15 15 15 9 9 9 10 10 10 15 15 15 6 6 6 11 11 11 15 15 15 5 5 5 6 6 6 15 15 15 5 5 5 9 9 9 15 15 15 1 1 1 9 9 9 16 16 16 6 6 6 12 12 12 16 16 16 4 4 4 9 9 9 16 16 16 4 4 4 5 5 5 17 17 17 5 5 5 12 12 12 17 17 17 4 4 4 11 11 11 17 17 17 2 2 2 12 12 12 18 18 18 3 3 3 11 11 11 18 18 18 2 2 2 3 3 3 19 19 19 1 1 1 2 2 2 19 19 19 1 1 1 5 5 5 20 20 20 8 8 8 9 9 9 21 21 21 2 2 27 27 2 2 26 26 25 25 29 29 25 25 31 31 26 26 33 33 27 27 34 34 28 28 28 30 30 30 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 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 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 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 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 30 30 30 30 32 32 32 32 32 32 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 25 25 25 25 25 25 25 25 25 25 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 11 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 26 26 26 26 27 27 27 27 28 28 28 28 30 30 30 30 32 32 32 32 32 32 32 32 35 35 35 35 35 35 3 7 25 3 7 25 3 7 25 4 6 16 4 6 16 4 6 16 3 10 19 3 10 19 3 10 19 4 10 20 4 10 20 4 10 20 6 7 23 6 7 23 6 7 23 24 24 24 24 24 10 11 14 10 11 14 10 11 14 6 11 18 6 11 18 6 11 18 9 10 19 9 10 19 9 10 19 5 6 23 5 6 23 5 6 23 26 27 26 27 26 27 26 27 26 27 6 12 18 6 12 18 6 12 18 1 9 19 1 9 19 1 9 19 4 9 21 4 9 21 4 9 21 4 6 22 4 6 22 4 6 22 1 12 16 1 12 16 1 12 16 7 12 17 7 12 17 7 12 17 1 8 20 1 8 20 1 8 20 3 8 21 3 8 21 3 8 21 3 7 22 3 7 22 3 7 22 7 11 17 7 11 17 7 11 17 8 10 20 8 10 20 8 10 20 2 7 23 2 7 23 2 7 23 2 3 18 2 3 18 2 3 18 3 10 22 3 10 22 3 10 22 1 2 23 1 2 23 1 2 23 4 10 22 4 10 22 4 10 22 1 5 23 1 5 23 1 5 23 4 5 20 4 5 20 4 5 20 4 11 21 4 11 21 4 11 21 3 11 21 3 11 21 3 11 21 6 7 22 6 7 22 6 7 22 28 29 28 29 30 31 30 31 32 33 32 33 32 34 32 34 30 35 30 35 28 35 28 35 36 37 38 36 37 38 -64.528 -2.0949 146.6882 2.0948 64.5279 -146.6891 148.7836 -148.7833 -0.0002 64.8598 2.2183 -146.9261 -2.3857 -65.0272 145.8285 -156.8184 140.5401 -8.6042 66.0974 2.5212 -140.3676 0.0091 -63.567 153.5441 -136.0904 160.3335 17.4446 -64.8596 -2.2182 146.9262 2.3858 65.0272 -145.8284 156.8181 -140.5405 8.6039 63.5671 -0.0091 -153.5437 -2.5213 -66.0974 140.368 -160.3333 136.0906 -17.444 0.0002 -139.6646 67.0181 139.6655 -67.0176 -1.1226 62.3564 -149.4913 -62.152 1.3271 149.4794 145.7709 -150.7501 -2.5978 1.1227 -62.3564 149.4916 62.152 -1.3271 -149.4791 -145.7702 150.7507 2.5988 -63.036 1.1147 151.6583 -1.3291 62.8217 -146.6348 143.6084 -152.2408 -1.6973 63.0361 -1.1147 -151.6584 1.3291 -62.8217 146.6346 -143.6087 152.2405 1.6968 96.0717 -96.0756 -45.9899 121.8627 -121.8674 45.9852 26.302 -165.8454 165.8412 -26.3061 -63.0485 0.0001 147.824 0.0 63.0486 -149.1275 149.1282 -147.8232 0.0007 -0.0055 62.4773 -152.8847 -63.4131 -0.9304 143.7076 148.0686 -149.4487 -4.8107 63.0717 -0.171 -148.1108 -0.4968 -63.7395 148.3207 -149.4664 147.2909 -0.6489 -64.4748 -1.0626 147.092 0.5533 63.9655 -147.8799 148.4775 -148.1103 0.0444 1.3006 63.7551 -146.2097 -61.8576 0.597 150.6321 149.3923 -148.1531 1.882 62.891 -0.2035 -148.1081 -0.8035 -63.8979 148.1975 -149.2247 147.6809 -0.2237 -1.3007 -63.7552 146.2097 61.8575 -0.597 -150.6321 -149.3924 148.1531 -1.882 -62.8909 0.2035 148.1082 0.8035 63.898 -148.1974 149.2247 -147.6808 0.2238 63.4503 -0.0294 -148.2895 0.0293 -63.4504 148.2894 -148.2602 148.2601 0.0 -1.4118 61.9609 -149.5542 -63.803 -0.4303 148.0546 146.7708 -149.8565 -1.3716 62.9036 0.0 -150.7341 0.0 -62.9035 146.3624 -146.3624 150.7341 0.0 -64.2275 -0.9508 146.9978 -0.8424 62.4343 -149.6171 145.0792 -151.6441 -3.6955 -63.0717 0.4967 149.4658 0.171 63.7394 -147.2915 148.1107 -148.3209 0.6482 -63.1871 0.6977 148.7038 0.3536 64.2383 -147.7555 148.5126 -147.6027 0.4035 1.6264 64.2829 -142.9907 -62.1819 0.4746 153.2011 149.5085 -147.835 4.8914 64.4749 1.0627 -147.0919 -0.5532 -63.9654 147.88 -148.4773 148.1105 -0.0442 0.0053 -62.4775 152.8841 63.413 0.9302 -143.7082 -148.0691 149.4481 4.8097 64.2276 0.8425 -145.0792 0.951 -62.4341 151.6442 -146.9974 149.6175 3.6959 -1.6264 62.1819 -149.5085 -64.2829 -0.4746 147.835 142.9905 -153.2012 -4.8916 1.4117 -61.961 149.5542 63.8029 0.4302 -148.0546 -146.7708 149.8564 1.3716 -64.2384 -0.3536 147.7555 -0.6976 63.1871 -148.7038 147.6026 -148.5126 -0.4035 173.1609 -6.8502 4.5538 -175.4572 -173.161 6.8499 -4.5539 175.457 -1.8163 179.5984 178.1947 -0.3906 1.8164 -179.5983 -178.1944 0.391 -1.2025 178.755 177.3755 -2.667 1.2024 -178.755 -177.3756 2.667 29.3688 150.6926 -89.9691 -150.6751 -29.3513 89.9869 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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 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. -0.02169 0.00011 0.00223 0.01118 0.01125 0.01174 0.01195 0.01213 0.01231 0.01389 0.01420 0.01481 0.01507 0.01530 0.01554 0.01565 0.01596 0.01599 0.01758 0.01762 0.01888 0.02004 0.02034 0.02070 0.02162 0.02168 0.02178 0.02207 0.02229 0.02257 0.02276 0.02324 0.02357 0.02391 0.02431 0.02469 0.02599 0.02710 0.02716 0.02857 0.02909 0.02914 0.03104 0.03378 0.03533 0.03534 0.03568 0.03620 0.03656 0.03691 0.03728 0.03895 0.03917 0.04348 0.05605 0.05809 0.06585 0.06614 0.06789 0.06866 0.06956 0.07452 0.07723 0.08398 0.08752 0.08926 0.09068 0.09230 0.10229 0.11541 0.11925 0.12206 0.12393 0.12932 0.12945 0.13423 0.13796 0.13904 0.13985 0.13988 0.14000 0.14116 0.14120 0.14169 0.14241 0.14265 0.14395 0.17935 0.18648 0.19587 0.19950 0.26772 0.27799 0.30721 0.31411 0.32294 0.32939 0.33656 0.34445 0.35295 0.35593 0.37696 0.39348 0.40051 0.40713 0.44682 0.46508 0.51114 R43 A121 D287 D291 D286 1 0.78073 -0.25954 -0.13748 0.13748 -0.10454 D290 D93 D96 D25 D44 Angle between quadratic step and forces= 82.92 degrees. 1 2 0.00002489 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 R51 R52 R53 R54 R55 R56 R57 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 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 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 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2.08876 2.11456 2.07960 2.08876 2.05608 2.11355 2.11355 1.94298 1.94298 1.93072 1.89534 1.87454 1.87454 -1.12622 -0.03656 2.56020 0.03656 1.12622 -2.56020 2.59676 -2.59676 0.00000 1.13202 0.03872 -2.56434 -0.04164 -1.13494 2.54519 -2.73699 2.45289 -0.15017 1.15362 0.04400 -2.44988 0.00016 -1.10945 2.67985 -2.37523 2.79834 0.30446 -1.13202 -0.03872 2.56434 0.04164 1.13494 -2.54519 2.73699 -2.45289 0.15017 1.10945 -0.00016 -2.67985 -0.04400 -1.15362 2.44988 -2.79834 2.37523 -0.30446 0.00000 -2.43762 1.16968 2.43762 -1.16968 -0.01959 1.08832 -2.60912 -1.08476 0.02316 2.60890 2.54417 -2.63109 -0.04535 0.01959 -1.08832 2.60912 1.08476 -0.02316 -2.60890 -2.54417 2.63109 0.04535 -1.10019 0.01946 2.64694 -0.02320 1.09645 -2.55926 2.50644 -2.65710 -0.02962 1.10019 -0.01946 -2.64694 0.02320 -1.09645 2.55926 -2.50644 2.65710 0.02962 1.67680 -1.67680 -0.80263 2.12696 -2.12695 0.80264 0.45909 -2.89450 2.89451 -0.45909 -1.10041 -0.00000 2.58001 -0.00000 1.10040 -2.60277 2.60277 -2.58001 -0.00000 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0.02839 1.12195 -2.49566 -1.08528 0.00828 2.67386 2.60942 -2.58021 0.08537 1.12530 0.01855 -2.56724 -0.00966 -1.11641 2.58099 -2.59142 2.58501 -0.00077 0.00009 -1.09044 2.66834 1.10677 0.01624 -2.50818 -2.58429 2.60837 0.08395 1.12098 0.01470 -2.53211 0.01660 -1.08968 2.64669 -2.56559 2.61132 0.06450 -0.02839 1.08528 -2.60942 -1.12195 -0.00828 2.58021 2.49566 -2.67386 -0.08537 0.02464 -1.08142 2.61021 1.11357 0.00751 -2.58404 -2.56163 2.61549 0.02394 -1.12117 -0.00617 2.57882 -0.01218 1.10282 -2.59537 2.57615 -2.59203 -0.00704 3.02224 -0.11955 0.07948 -3.06231 -3.02224 0.11955 -0.07948 3.06231 -0.03170 3.13457 3.11009 -0.00682 0.03170 -3.13457 -3.11009 0.00682 -0.02099 3.11985 3.09579 -0.04655 0.02099 -3.11985 -3.09579 0.04655 0.51245 2.62994 -1.57039 -2.62991 -0.51243 1.57042 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000000 0.000257 0.000025 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.633035e-10 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 R51 R52 R53 R54 R55 R56 R57 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 13 25 25 26 26 27 27 28 28 30 30 32 35 35 35 2 5 8 9 12 13 3 7 8 12 25 7 8 10 11 14 5 6 9 10 11 15 6 9 12 16 7 11 12 17 11 12 18 9 10 19 10 20 11 21 22 23 24 26 27 28 29 30 31 32 33 32 34 35 36 37 38 1.7722 1.7539 1.7557 1.7539 1.7557 2.2175 1.7829 1.7829 1.817 1.817 1.5986 1.7868 1.7725 1.7929 1.7868 2.1732 1.7819 1.7841 1.7819 1.7841 1.7926 2.1659 1.789 1.7834 1.7843 2.1712 1.7929 1.7813 1.7723 2.1676 1.7868 1.7725 2.1732 1.7843 1.7723 2.1922 1.789 2.1712 1.7812 2.1676 2.1671 2.1922 1.7981 1.416 1.416 1.3822 1.0752 1.3822 1.0752 1.3946 1.0829 1.3946 1.0829 1.5012 1.0899 1.0899 1.0934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 2 2 2 5 5 8 8 9 9 12 1 1 1 3 3 7 7 8 8 12 2 2 2 7 7 7 8 8 10 11 5 5 5 6 6 6 9 9 10 11 1 1 1 4 4 6 6 9 9 12 4 4 4 5 5 5 7 11 11 12 2 2 2 3 3 3 6 11 11 12 1 1 1 2 2 2 3 3 9 10 1 1 1 4 4 5 5 5 8 10 3 3 3 4 4 8 8 9 9 11 3 3 3 4 4 6 6 7 7 10 1 1 1 2 2 2 5 5 6 7 1 2 2 26 25 25 28 25 25 30 26 26 32 27 27 32 28 28 30 32 32 32 36 36 37 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 25 25 25 26 26 26 27 27 27 28 28 28 30 30 30 32 32 32 35 35 35 35 35 35 5 9 13 8 13 12 13 12 13 13 3 7 25 12 25 8 25 12 25 25 10 11 14 8 10 14 11 14 14 14 10 11 15 9 10 15 11 15 15 15 4 6 16 12 16 9 16 12 16 16 7 12 17 7 11 17 17 12 17 17 6 11 18 6 12 18 18 12 18 18 3 10 19 9 10 19 9 19 19 19 4 10 20 8 20 8 10 20 20 20 4 9 21 8 21 11 21 11 21 21 4 6 22 7 22 10 22 10 22 22 6 7 23 5 6 23 7 23 23 23 24 26 27 27 28 29 29 30 31 31 32 33 33 32 34 34 30 35 35 36 37 38 37 38 38 112.2197 112.2197 108.0031 110.9317 128.2347 111.4618 116.1491 110.9316 128.2349 116.1487 104.7964 104.7964 120.8028 106.5611 125.4111 106.5611 125.4107 105.9819 121.6752 121.6746 109.2817 108.5997 119.8128 108.3333 107.8299 121.7954 107.5529 121.1412 122.2183 122.6811 108.2122 107.8135 121.2659 108.2122 107.8924 121.8064 107.8135 121.2659 121.8064 122.4757 106.1573 105.9058 121.5874 107.6521 123.3481 107.9269 124.0369 108.2651 120.434 121.528 108.2206 108.0864 121.5395 107.7501 108.0 121.5055 122.0302 107.8089 121.9903 121.5978 109.2817 108.5997 119.8133 107.83 108.3332 121.7954 122.2179 107.5529 122.6806 121.1416 105.9358 106.5519 122.9943 108.7346 108.6706 125.4742 108.8601 124.9222 116.5968 119.0783 106.1574 105.9057 121.5873 107.6521 123.3481 108.2652 107.9269 120.434 121.528 124.0369 108.2206 107.7501 122.0302 108.0864 121.5395 107.8089 121.5978 108.0 121.5056 121.9902 108.1125 108.3429 121.4549 108.1125 121.9097 108.1413 121.5744 108.343 121.455 121.5743 106.5519 105.9359 122.9941 108.7347 108.6706 125.4738 108.8601 116.597 119.0787 124.9222 75.897 121.8736 121.8731 115.2263 122.2417 119.3689 118.3894 122.2417 119.369 118.3893 121.1552 119.1525 119.6773 121.1552 119.1525 119.6773 117.8049 121.0984 121.0966 111.3241 111.3252 110.6219 108.5953 107.4033 107.403 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 5 5 5 9 9 9 13 13 13 2 2 2 8 8 8 13 13 13 5 5 5 12 12 12 13 13 13 2 2 2 12 12 12 13 13 13 8 8 8 9 9 9 13 13 13 2 5 8 9 12 1 1 1 12 12 12 25 25 25 1 1 1 8 8 8 25 25 25 7 7 7 12 12 12 25 25 25 3 3 3 8 8 8 25 25 25 1 1 3 3 7 7 8 8 12 12 8 8 8 10 10 10 14 14 14 7 7 7 11 11 11 14 14 14 2 2 2 7 7 7 14 14 14 2 2 2 8 8 8 14 14 14 10 10 10 11 11 11 15 15 15 9 9 9 10 10 10 15 15 15 6 6 6 11 11 11 15 15 15 5 5 5 6 6 6 15 15 15 5 5 5 9 9 9 15 15 15 1 1 1 9 9 9 16 16 16 6 6 6 12 12 12 16 16 16 4 4 4 9 9 9 16 16 16 4 4 4 5 5 5 17 17 17 5 5 5 12 12 12 17 17 17 4 4 4 11 11 11 17 17 17 2 2 2 12 12 12 18 18 18 3 3 3 11 11 11 18 18 18 2 2 2 3 3 3 19 19 19 1 1 1 2 2 2 19 19 19 1 1 1 5 5 5 20 20 20 8 8 8 9 9 9 21 21 21 2 2 27 27 2 2 26 26 25 25 29 29 25 25 31 31 26 26 33 33 27 27 34 34 28 28 28 30 30 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 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 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 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 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 30 30 30 30 32 32 32 32 32 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 25 25 25 25 25 25 25 25 25 25 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 11 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 26 26 26 26 27 27 27 27 28 28 28 28 30 30 30 30 32 32 32 32 32 32 32 32 35 35 35 35 35 3 7 25 3 7 25 3 7 25 4 6 16 4 6 16 4 6 16 3 10 19 3 10 19 3 10 19 4 10 20 4 10 20 4 10 20 6 7 23 6 7 23 6 7 23 24 24 24 24 24 10 11 14 10 11 14 10 11 14 6 11 18 6 11 18 6 11 18 9 10 19 9 10 19 9 10 19 5 6 23 5 6 23 5 6 23 26 27 26 27 26 27 26 27 26 27 6 12 18 6 12 18 6 12 18 1 9 19 1 9 19 1 9 19 4 9 21 4 9 21 4 9 21 4 6 22 4 6 22 4 6 22 1 12 16 1 12 16 1 12 16 7 12 17 7 12 17 7 12 17 1 8 20 1 8 20 1 8 20 3 8 21 3 8 21 3 8 21 3 7 22 3 7 22 3 7 22 7 11 17 7 11 17 7 11 17 8 10 20 8 10 20 8 10 20 2 7 23 2 7 23 2 7 23 2 3 18 2 3 18 2 3 18 3 10 22 3 10 22 3 10 22 1 2 23 1 2 23 1 2 23 4 10 22 4 10 22 4 10 22 1 5 23 1 5 23 1 5 23 4 5 20 4 5 20 4 5 20 4 11 21 4 11 21 4 11 21 3 11 21 3 11 21 3 11 21 6 7 22 6 7 22 6 7 22 28 29 28 29 30 31 30 31 32 33 32 33 32 34 32 34 30 35 30 35 28 35 28 35 36 37 38 36 37 -64.528 -2.0949 146.6882 2.0948 64.5279 -146.6891 148.7836 -148.7833 -0.0002 64.8598 2.2183 -146.9261 -2.3857 -65.0272 145.8285 -156.8184 140.5401 -8.6042 66.0974 2.5212 -140.3676 0.0091 -63.567 153.5441 -136.0904 160.3335 17.4446 -64.8596 -2.2182 146.9262 2.3858 65.0272 -145.8284 156.8181 -140.5405 8.6039 63.5671 -0.0091 -153.5437 -2.5213 -66.0974 140.368 -160.3333 136.0906 -17.444 0.0002 -139.6646 67.0181 139.6655 -67.0176 -1.1226 62.3564 -149.4913 -62.152 1.3271 149.4794 145.7709 -150.7501 -2.5978 1.1227 -62.3564 149.4916 62.152 -1.3271 -149.4791 -145.7702 150.7507 2.5988 -63.036 1.1147 151.6583 -1.3291 62.8217 -146.6348 143.6084 -152.2408 -1.6973 63.0361 -1.1147 -151.6584 1.3291 -62.8217 146.6346 -143.6087 152.2405 1.6968 96.0717 -96.0756 -45.9899 121.8627 -121.8674 45.9852 26.302 -165.8454 165.8412 -26.3061 -63.0485 0.0001 147.824 0.0 63.0486 -149.1275 149.1282 -147.8232 0.0007 -0.0055 62.4773 -152.8847 -63.4131 -0.9304 143.7076 148.0686 -149.4487 -4.8107 63.0717 -0.171 -148.1108 -0.4968 -63.7395 148.3207 -149.4664 147.2909 -0.6489 -64.4748 -1.0626 147.092 0.5533 63.9655 -147.8799 148.4775 -148.1103 0.0444 1.3006 63.7551 -146.2097 -61.8576 0.597 150.6321 149.3923 -148.1531 1.882 62.891 -0.2035 -148.1081 -0.8035 -63.8979 148.1975 -149.2247 147.6809 -0.2237 -1.3007 -63.7552 146.2097 61.8575 -0.597 -150.6321 -149.3924 148.1531 -1.882 -62.8909 0.2035 148.1082 0.8035 63.898 -148.1974 149.2247 -147.6808 0.2238 63.4503 -0.0294 -148.2895 0.0293 -63.4504 148.2894 -148.2602 148.2601 0.0 -1.4118 61.9609 -149.5542 -63.803 -0.4303 148.0546 146.7708 -149.8565 -1.3716 62.9036 0.0 -150.7341 0.0 -62.9035 146.3624 -146.3624 150.7341 0.0 -64.2275 -0.9508 146.9978 -0.8424 62.4343 -149.6171 145.0792 -151.6441 -3.6955 -63.0717 0.4967 149.4658 0.171 63.7394 -147.2915 148.1107 -148.3209 0.6482 -63.1871 0.6977 148.7038 0.3536 64.2383 -147.7555 148.5126 -147.6027 0.4035 1.6264 64.2829 -142.9907 -62.1819 0.4746 153.2011 149.5085 -147.835 4.8914 64.4749 1.0627 -147.0919 -0.5532 -63.9654 147.88 -148.4773 148.1105 -0.0442 0.0053 -62.4775 152.8841 63.413 0.9302 -143.7082 -148.0691 149.4481 4.8097 64.2276 0.8425 -145.0792 0.951 -62.4341 151.6442 -146.9974 149.6175 3.6959 -1.6264 62.1819 -149.5085 -64.2829 -0.4746 147.835 142.9905 -153.2012 -4.8916 1.4117 -61.961 149.5542 63.8029 0.4302 -148.0546 -146.7708 149.8564 1.3716 -64.2384 -0.3536 147.7555 -0.6976 63.1871 -148.7038 147.6026 -148.5126 -0.4035 173.1609 -6.8502 4.5538 -175.4572 -173.161 6.8499 -4.5539 175.457 -1.8163 179.5984 178.1947 -0.3906 1.8164 -179.5983 -178.1944 0.391 -1.2025 178.755 177.3755 -2.667 1.2024 -178.755 -177.3756 2.667 29.3688 150.6926 -89.9691 -150.6751 -29.3513 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 1453 A 1251 A 1251 2304 1453 193 193 7925.5926429595 38 38 38 1.00e+00 60 F 0.000000 1.772223 0.000000 2.816624 1.782896 0.000000 2.826763 3.429441 2.897846 0.000000 1.753906 2.927086 3.399564 1.781868 0.000000 2.827801 2.916189 2.892871 1.784062 1.788982 0.000000 2.816625 1.782898 1.786776 2.897845 2.893183 1.792870 0.000000 1.755718 1.816978 1.772544 2.878731 2.891188 3.392935 2.885635 0.000000 1.753905 2.927086 2.893184 1.781868 1.783393 2.888774 3.399564 1.784323 0.000000 2.827800 2.916189 1.792871 1.784062 2.888774 2.884703 2.892870 1.772287 1.788983 0.000000 3.313827 2.898880 1.786791 1.792591 2.888382 1.781250 1.786790 2.871389 2.888382 1.781249 0.000000 1.755719 1.816977 2.885633 2.878731 1.784322 1.772287 1.772543 2.901860 2.891187 3.392934 2.871389 0.000000 2.217453 3.238370 4.703359 4.956132 3.578716 4.868314 4.703357 3.381005 3.578719 4.868317 5.506225 3.381000 0.000000 4.801464 3.428444 2.173212 4.892329 5.572625 4.883885 3.465152 3.442237 4.876835 3.477329 3.479786 4.866154 6.320791 0.000000 4.811831 5.595341 4.881400 2.165905 3.445619 3.456470 4.881399 4.852707 3.445619 3.456470 3.474762 4.852707 6.747643 6.616807 0.000000 3.432107 4.886780 5.569323 3.484599 2.171157 3.501787 4.888831 4.848439 3.437605 4.873624 4.900428 3.456779 4.273352 7.741707 4.100149 0.000000 4.817818 4.891810 4.875148 3.453531 3.457122 2.167571 3.469141 5.560469 4.864319 4.862053 3.458630 3.444555 6.607210 6.602164 4.059441 4.137486 0.000000 4.801473 3.428456 3.465152 4.892323 4.876835 3.477324 2.173213 4.866160 5.572626 4.883881 3.479777 3.442245 6.320802 4.076854 6.616795 6.610298 4.101160 0.000000 3.475610 3.567916 3.520837 4.820606 4.846812 5.579698 4.941544 2.192155 3.389954 3.423875 4.877278 4.932656 3.972256 4.154657 6.479094 6.484261 7.745916 6.685278 0.000000 3.432106 4.886780 4.888832 3.484599 3.437604 4.873623 5.569322 3.456780 2.171157 3.501789 4.900428 4.848437 4.273356 6.610298 4.100148 3.982972 6.578094 7.741708 3.904572 0.000000 4.817817 4.891809 3.469142 3.453530 4.864320 4.862052 4.875147 3.444555 3.457123 2.167571 3.458628 5.560468 6.607216 4.101171 4.059440 6.578095 6.566083 6.602156 3.977241 4.137490 0.000000 5.480879 4.865409 3.453993 3.466472 4.868717 3.451303 3.453994 4.845966 4.868716 3.451301 2.167089 4.845967 7.667656 4.091139 4.101060 6.631961 4.064303 4.091122 6.579774 6.631960 4.064297 0.000000 3.475607 3.567908 4.941539 4.820610 3.389956 3.423881 3.520836 4.932651 4.846811 5.579697 4.877281 2.192154 3.972237 6.685264 6.479102 3.904577 3.977252 4.154669 6.728627 6.484259 7.745915 6.579781 0.000000 2.491429 2.327787 3.972416 5.213527 4.099868 4.784532 3.972411 3.145962 4.099874 4.784540 5.150517 3.145949 1.798116 5.195755 7.281527 5.377146 6.583266 5.195763 3.797542 5.377156 6.583280 7.185191 3.797505 0.000000 2.932178 1.598565 3.006164 5.025547 4.340136 4.370931 3.006160 2.984494 4.340141 4.370937 4.378086 2.984484 3.357783 3.834820 7.191005 6.062301 6.145493 3.834828 3.951747 6.062308 6.145504 6.153213 3.951718 1.712701 0.000000 3.838942 2.636452 3.542510 5.901441 5.415531 5.534996 4.101501 3.375745 5.006311 4.872131 5.201949 4.281961 3.956640 3.702885 8.034364 7.177646 7.421456 4.843652 3.524489 6.480253 6.275014 6.846740 5.339739 2.325246 1.415972 0.000000 3.838966 2.636444 4.101468 5.901426 5.006314 4.872100 3.542463 4.281971 5.415542 5.534981 5.201909 3.375735 3.956708 4.843589 8.034347 6.480271 6.274970 3.702821 5.339784 7.177677 7.421441 6.846682 3.524474 2.325308 1.415971 2.391437 0.000000 5.104301 3.917364 4.844335 7.259231 6.689242 6.772212 5.266406 4.750622 6.362909 6.242851 6.491519 5.431301 4.839592 4.656510 9.402382 8.345229 8.540115 5.605375 4.630633 7.754364 7.566473 8.023550 6.124774 3.153514 2.450215 1.382165 2.760807 0.000000 3.845339 2.822156 3.292952 5.686319 5.433825 5.640032 4.300653 2.945589 4.678554 4.410882 5.047643 4.593914 4.142350 3.287586 7.735889 7.274922 7.662230 5.316764 2.634249 5.988902 5.530800 6.651649 5.979573 2.827225 2.157384 1.075188 3.376044 2.116498 0.000000 5.104320 3.917359 5.266384 7.259219 6.362909 6.242823 4.844298 5.431315 6.689254 6.772205 6.491487 4.750609 4.839647 5.605324 9.402368 7.754374 7.566429 4.656457 6.124828 8.345261 8.540111 8.023500 4.630603 3.153559 2.450216 2.760808 1.382165 2.388387 3.835121 0.000000 3.845387 2.822145 4.300592 5.686293 4.678570 4.410833 3.292867 4.593922 5.433844 5.640000 5.047570 2.945585 4.142470 5.316663 7.735859 5.988951 5.530730 3.287450 5.979620 7.274971 7.662193 6.651540 2.634276 2.827319 2.157384 3.376044 1.075188 3.835119 4.282632 2.116497 0.000000 5.657448 4.451173 5.604821 7.880575 7.121430 7.103628 5.604813 5.651098 7.121438 7.103640 7.080349 5.651082 5.241967 5.555725 10.046480 8.622975 8.632788 5.555726 5.851150 8.622990 8.632811 8.583760 5.851100 3.514835 2.859343 2.418643 2.418642 1.394616 3.378366 1.394613 3.378363 0.000000 5.884705 4.765386 5.479369 7.979654 7.520452 7.650335 6.137278 5.317946 6.994926 6.796228 7.207770 6.379094 5.546295 4.984647 10.083013 9.201894 9.488960 6.502701 4.771204 8.224248 7.871142 8.659206 7.179482 3.994741 3.420003 2.130998 3.843215 1.082861 2.420885 3.374714 4.917239 2.147780 0.000000 5.884733 4.765379 6.137241 7.979634 6.994929 6.796188 5.479314 6.379107 7.520467 7.650318 7.207719 5.317933 5.546381 6.502624 10.082989 8.224271 7.871077 4.984555 7.179541 9.201937 9.488942 8.659124 4.771184 3.994804 3.420003 3.843217 2.130998 3.374715 4.917241 1.082861 2.420883 2.147778 4.277410 0.000000 7.121561 5.952289 7.059569 9.381648 8.596336 8.575124 7.059554 7.109093 8.596350 8.575145 8.549640 7.109066 6.498653 6.794880 11.547547 10.019542 10.024588 6.794864 7.103259 10.019569 10.024632 9.969175 7.103181 4.866058 4.360006 3.796708 3.796692 2.522126 4.638127 2.522101 4.638102 1.501164 2.728453 2.728415 0.000000 7.670292 6.426112 7.324003 9.825755 9.193744 9.133054 7.536798 7.421377 9.020456 8.849138 8.908188 7.759679 7.147004 6.753071 11.981885 10.738901 10.666856 7.267711 7.189658 10.405520 10.107472 10.218163 7.974927 5.498945 4.872728 4.045839 4.538873 2.682656 4.708176 3.379910 5.454047 2.152027 2.479246 3.703668 1.089875 0.000000 7.670250 6.426110 7.536857 9.825747 9.020395 8.849100 7.324003 7.759712 9.193735 9.133099 8.908217 7.421308 7.146910 7.267839 11.981875 10.405405 10.107401 6.753099 7.975020 10.738888 10.666950 10.218226 7.189485 5.498876 4.872725 4.538930 4.045779 3.379993 5.454135 2.682571 4.708080 2.152042 3.703801 2.479083 1.089878 1.770089 0.000000 7.377170 6.426015 7.676822 9.830043 8.902832 9.074737 7.676834 7.499328 8.902824 9.074722 9.166511 7.499345 6.424416 7.588926 11.986839 10.158047 10.550591 7.588974 7.353752 10.158030 10.550564 10.725626 7.353778 4.968034 4.834885 4.281600 4.281671 3.044084 5.087731 3.044183 5.087838 2.146002 3.167304 3.167477 1.093439 1.759633 1.759632 0.000000 C7H8B12I11(1-) 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 0 0 0 0 0 0 1609.75607 AuxInfo=1/0/N:35,28,30,26,27,32,25,2,1,8,12,3,7,9,5,10,6,11,4,13,19,23,14,18,20,16,21,17,22,15/E:(2,3)(4,5)(10,11)(12,13)(14,15)(16,17)(21,22)(23,24)(25,26)(27,28)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.6,9.6,10.6,11.6,12.6,13.6,14.6,15.6,16.6,17.6,18.6,19.6,20.2/rA:38nB6B6B6B6B6B6B6B6B6B6B6B6I2IIIIIIIIIIHC3C3C3C3HC3HC3HHCHHH/rB:s1;s2;;s1s4;s4s5;s2s3s6;s1s2s3;s1s4s5s8;s3s4s8s9;s3s4s6s7s10;s1s2s5s6s7;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s2;s25;s25;s26;s26;s27;s27;s28s30;s28;s30;s32;s35;s35;s35;/rC:.6482,0,-1.4304;1.6288,0,.0459;.6527,.8934,1.2408;-1.8001,0,-.0174;-.849,-.8917,-1.2321;-.87,-1.4424,.4699;.6527,-.8934,1.2408;.6498,1.4509,-.4417;-.849,.8917,-1.2321;-.87,1.4423,.4699;-.8702,0,1.5151;.6498,-1.4509,-.4418;2.0257,.0001,-3.1681;1.6391,2.0384,2.8025;-3.9655,0,-.0638;-1.7439,-1.9915,-2.8763;-1.855,-3.2831,1.0528;1.6391,-2.0384,2.8025;1.4678,3.3644,-1.1311;-1.744,1.9915,-2.8763;-1.8551,3.283,1.0529;-1.8487,-.0001,3.4487;1.4679,-3.3643,-1.1312;3.1202,.0001,-1.7414;3.2255,0,-.0319;3.9785,1.1958,.0587;3.9785,-1.1957,.0588;5.3587,1.1942,.1314;3.4669,2.1414,.0718;5.3587,-1.1941,.1315;3.4669,-2.1413,.0719;6.0786,0,.1565;5.8848,2.1388,.1928;5.8848,-2.1387,.1929;7.5789,0,.2076;7.9581,.885,.7183;7.9581,-.8851,.7181;7.9986,.0002,-.8021; 0.0326090 0.0312436 0.0307264 1 -3846.65347209 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111 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. 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. 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. 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 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 2.04D-13 1.00D-09 XBig12= 8.60D+02 7.90D+00. AX will form 57 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 2.04D-13 1.00D-09 XBig12= 1.75D+02 1.87D+00. 114 vectors produced by pass 2 Test12= 2.04D-13 1.00D-09 XBig12= 6.38D+00 1.87D-01. 114 vectors produced by pass 3 Test12= 2.04D-13 1.00D-09 XBig12= 1.66D-01 3.47D-02. 114 vectors produced by pass 4 Test12= 2.04D-13 1.00D-09 XBig12= 2.27D-03 4.68D-03. 114 vectors produced by pass 5 Test12= 2.04D-13 1.00D-09 XBig12= 1.96D-05 4.62D-04. 101 vectors produced by pass 6 Test12= 2.04D-13 1.00D-09 XBig12= 6.34D-08 1.95D-05. 70 vectors produced by pass 7 Test12= 2.04D-13 1.00D-09 XBig12= 1.97D-10 1.03D-06. 3 vectors produced by pass 8 Test12= 2.04D-13 1.00D-09 XBig12= 5.62D-13 7.93D-08. 3 vectors produced by pass 9 Test12= 2.04D-13 1.00D-09 XBig12= 3.67D-14 8.51D-09. 3 vectors produced by pass 10 Test12= 2.04D-13 1.00D-09 XBig12= 2.42D-12 8.98D-08. 3 vectors produced by pass 11 Test12= 2.04D-13 1.00D-09 XBig12= 1.96D-12 6.65D-08. 3 vectors produced by pass 12 Test12= 2.04D-13 1.00D-09 XBig12= 5.73D-12 1.43D-07. 3 vectors produced by pass 13 Test12= 2.04D-13 1.00D-09 XBig12= 1.73D-12 5.42D-08. 3 vectors produced by pass 14 Test12= 2.04D-13 1.00D-09 XBig12= 4.27D-12 1.02D-07. 3 vectors produced by pass 15 Test12= 2.04D-13 1.00D-09 XBig12= 8.34D-13 3.37D-08. 3 vectors produced by pass 16 Test12= 2.04D-13 1.00D-09 XBig12= 5.31D-13 3.01D-08. 3 vectors produced by pass 17 Test12= 2.04D-13 1.00D-09 XBig12= 4.13D-13 2.48D-08. 3 vectors produced by pass 18 Test12= 2.04D-13 1.00D-09 XBig12= 5.48D-13 3.00D-08. 2 vectors produced by pass 19 Test12= 2.04D-13 1.00D-09 XBig12= 2.01D-13 1.68D-08. 1 vectors produced by pass 20 Test12= 2.04D-13 1.00D-09 XBig12= 3.39D-15 3.03D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 894 with 117 vectors. Isotropic polarizability for W= 0.000000 586.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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4.13287 4.17926 4.20030 4.21609 4.21995 4.22295 4.24823 4.25712 4.27107 4.30203 4.30839 4.33204 4.33397 4.34515 4.37328 4.38325 4.38331 4.40405 4.43065 4.43079 4.46715 4.48960 4.50820 4.53040 4.54137 4.59845 4.62100 4.65707 4.67284 4.68026 4.68487 4.71799 4.75448 4.75973 4.81037 4.81203 4.81771 4.82099 4.82921 4.83045 4.83381 4.84672 4.85235 4.85479 4.87526 4.89814 4.90061 4.93471 4.93813 4.97045 4.98617 5.00465 5.00507 5.03178 5.03432 5.08047 5.09794 5.14702 5.16228 5.19277 5.27313 5.28482 5.32414 5.32693 5.35129 5.42091 5.43408 5.45056 5.48126 5.54664 5.54801 5.55737 5.69605 5.69716 5.72167 5.75444 5.85010 5.86193 5.92806 5.97264 6.30290 6.54607 14.77350 14.78687 14.78938 14.80195 14.80519 14.83551 14.87471 14.90468 14.92732 14.98520 15.01709 15.71111 22.92600 23.26679 23.30432 23.38513 23.42146 23.64856 24.13469 34.70884 34.74879 34.75501 34.75889 34.77678 34.77770 34.78005 34.78245 34.79473 34.79678 34.80081 34.80808 34.81346 34.81653 34.82780 34.83192 34.84548 34.84970 34.87408 34.89553 34.91329 34.91360 35.01318 35.01360 35.02618 35.04268 35.04768 35.04770 35.06641 35.08454 35.08885 35.09757 35.10233 43.14208 43.17566 43.19770 43.20440 43.21014 43.21526 43.21971 43.22114 43.24582 43.26001 43.26686 117.93164 117.99960 118.00164 118.00685 118.00798 118.01065 118.01484 118.01521 118.02337 118.02518 118.02638 1-A. Mulliken charges: 1 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 B B B B B B B B B B B B I I I I I I I I I I I H C C C C H C H C H H C H H H -0.356789 0.267241 -0.036988 0.020664 -0.044312 -0.045786 -0.036973 0.113876 -0.044314 -0.045774 -0.099344 0.113858 0.258900 -0.116682 -0.098719 -0.096848 -0.100721 -0.116682 -0.127145 -0.096848 -0.100721 -0.102584 -0.127143 0.100546 0.017860 -0.169856 -0.169846 -0.183304 0.141876 -0.183295 0.141864 0.074811 0.114846 0.114845 -0.248833 0.086446 0.086438 0.095435 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 25 26 27 28 30 32 35 B B B B B B B B B B B B I I I I I I I I I I I C C C C C C C -0.356789 0.267241 -0.036988 0.020664 -0.044312 -0.045786 -0.036973 0.113876 -0.044314 -0.045774 -0.099344 0.113858 0.258900 -0.116682 -0.098719 -0.096848 -0.100721 -0.116682 -0.127145 -0.096848 -0.100721 -0.102584 -0.127143 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0.120891e+01 0.082394 0.189718 38 0.120038e+01 0.079318 0.182637 39 0.119974e+01 0.079088 0.182106 40 0.118894e+01 0.075159 0.173061 41 0.116518e+01 0.066392 0.152872 42 0.116467e+01 0.066204 0.152440 43 0.115338e+01 0.061974 0.142701 44 0.108668e+01 0.036100 0.083124 45 0.107444e+01 0.031180 0.071795 46 0.107314e+01 0.030655 0.070586 47 0.107234e+01 0.030334 0.069847 48 0.107127e+01 0.029899 0.068845 49 0.106893e+01 0.028950 0.066659 50 0.106702e+01 0.028172 0.064869 51 0.106246e+01 0.026312 0.060585 0.100000e+01 0.000000 0.000000 0.256306e+10 9.408758 21.664466 0.155118e+09 8.190663 18.859700 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.6967 0.0001 -4.2516 9.6803 -415.0508 -449.1781 -439.4963 0.0004 -8.3739 -0.0005 19.5243 -14.6031 -4.9212 0.0004 -8.3739 -0.0005 -47.6278 -0.0018 -67.0755 -64.4739 0.0007 -18.9014 -60.1093 0.0003 -2.1343 -0.0013 -14990.5972 -11327.1922 -10651.0348 -0.0058 -46.7327 -0.0103 0.0004 -147.0674 -0.0035 -4485.6732 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