Gaussian 16 GINC-CLARA23 HU716XARE 2a-[B10Cl9-H2O](1-) AS64L-G16RevC.01 12-Apr-2021 Gaussian 16 3-Jul-2019 AS64L-G16RevC.01 22 22 107 107 1317 (5D, 7F) def2QZVPP 34 34 CS[SG(B4Cl3O),X(B6Cl6H2)] CS[SG(B4Cl3O),X(B6Cl6H2)] RB3LYP def2QZVPP FOpt #P B3LYP/def2QZVPP Opt=(CalcFC,VeryTight) EmpiricalDispersion=GD3BJ Freq SCF=(Conver=10) Integral=SuperFineGrid 443.1863999999999 -1 1 AuxInfo=1/0/N:10,1,7,9,3,6,8,4,5,2,15,18,13,14,11,17,16,12,19,20/E:(3,4)(6,7)(8,9)(13,14)(16,17)(18,19)/CRV:1.5,2.5,3.6,4.6,5.6,6.6,7.6,8.6,9.6,10.6,20.3/rA:22B5B6B6B6B6B6B6B6B6B5ClClClClClClClClClO3HH/rB:s1;s1;s1s2s3;s1s2s3;s2s4;s3s4s6;s2s5s6;s3s5s7s8;s6s7s8s9;s3;s4;s7;s9;s10;s8;s6;s1;s5;s2;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;; /nfs/user/rt213gahi/Software/g16/linux64load_C01_GeForce/g16 /nfs/user/rt213gahi/Software/g16/linux64load_C01_GeForce/l1.exe "/work/g16/hu716xare/2a-B10Cl9H2O_QZ/Gau-60617.inp" -scrdir="/work/g16/hu716xare/2a-B10Cl9H2O_QZ/" MEM=100GB CHK=/nfs/user/hu716xare/g16/chk/2a-B10Cl9H2O_QZ.chk CPU=0-63 GPUCPU=0-7=4-5,27-28,42-43,62-63 #P B3LYP/def2QZVPP Opt=(CalcFC,VeryTight) EmpiricalDispersion=GD3BJ Fr 1/7=1,10=4,18=20,19=15,26=5,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=45,7=202,11=2,25=1,30=1,71=2,74=-5,75=-7,124=41,140=1/1,2,3 4//1 5/5=2,6=10,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/7=1,10=4,18=20,19=15,26=5/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=45,7=202,11=2,25=1,30=1,71=1,74=-5,75=-7,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=10,38=5/2 7//1,2,3,16 1/7=1,18=20,19=15,26=5/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 2a-[B10Cl9-H2O](1-) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 11 11 11 11 11 11 11 11 11 35 35 35 35 35 35 35 35 35 16 1 1 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 1.0078250 1.0078250 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /nfs/user/rt213gahi/Software/g16/linux64load_C01_GeForce/l101.exe) 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 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 20 20 2 3 4 5 18 4 5 6 8 20 4 5 7 9 11 6 7 12 8 9 19 7 8 10 17 9 10 13 9 10 16 10 14 15 21 22 1.6516 1.6912 1.6977 1.6977 1.7814 1.8063 1.8063 1.781 1.781 1.5349 1.8348 1.8348 1.8422 1.8422 1.7892 1.824 1.8321 1.7942 1.824 1.8321 1.7942 1.8217 1.8171 1.6729 1.826 1.8481 1.6979 1.7893 1.8217 1.6729 1.826 1.6979 1.7893 1.7808 0.9895 0.9895 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 4 4 5 1 1 1 4 4 4 5 5 6 8 1 1 1 4 4 4 5 5 7 9 1 1 1 2 2 2 3 3 6 7 1 1 1 2 2 2 3 3 8 9 2 2 2 4 4 4 7 7 8 10 3 3 3 4 4 4 6 6 9 10 2 2 2 5 5 5 6 6 9 10 3 3 3 5 5 5 7 7 8 10 6 6 7 7 8 9 2 2 21 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 20 20 20 3 18 18 5 18 18 6 8 20 5 8 20 6 20 20 20 7 9 11 5 9 11 7 11 11 11 6 7 12 3 7 12 6 12 12 12 8 9 19 3 9 19 8 19 19 19 7 10 17 8 10 17 8 17 17 17 6 10 13 9 10 13 9 13 13 13 9 10 16 6 10 16 9 16 16 16 8 10 14 7 10 14 8 14 14 14 9 15 8 15 15 15 21 22 22 98.2788 130.6172 131.1039 100.9927 129.5016 129.5016 115.3265 115.3265 126.072 92.97 104.8834 132.1169 104.8834 132.1169 110.563 110.563 112.1108 112.1108 119.6175 91.1135 102.2809 130.9188 102.2809 130.9188 119.4154 119.4154 110.8803 112.3024 120.1901 87.9521 100.0202 131.6626 101.2923 133.6315 118.7366 120.297 110.8803 112.3024 120.1901 87.9521 100.0202 131.6626 101.2923 133.6315 118.7366 120.297 101.3772 111.6191 111.2762 102.7122 113.5818 117.5376 90.4866 139.8095 125.9737 124.5656 101.094 111.7939 119.6402 102.1598 111.9709 119.1398 89.5134 132.0536 131.408 120.0192 101.3772 111.6191 111.2762 102.7122 113.5818 117.5376 90.4866 125.9737 139.8095 124.5656 101.094 111.7939 119.6402 102.1598 111.9709 119.1398 89.5134 131.408 132.0536 120.0192 100.0936 129.8546 100.0936 130.0513 129.8546 130.0513 103.9764 103.9764 104.9515 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 18 18 18 2 2 2 18 18 18 5 5 5 18 18 18 4 4 4 18 18 18 5 5 5 8 8 8 20 20 20 4 4 4 6 6 6 20 20 20 1 1 1 5 5 5 20 20 20 1 1 1 4 4 4 20 20 20 1 1 4 4 5 5 6 6 8 8 5 5 5 9 9 9 11 11 11 4 4 4 7 7 7 11 11 11 1 1 1 5 5 5 11 11 11 1 1 1 4 4 4 11 11 11 1 1 1 3 3 3 12 12 12 1 1 1 2 2 2 12 12 12 1 1 1 3 3 3 19 19 19 1 1 1 2 2 2 19 19 19 2 2 2 8 8 8 17 17 17 4 4 4 7 7 7 17 17 17 2 2 4 4 17 17 4 4 4 6 6 6 13 13 13 3 3 4 4 13 13 2 2 2 6 6 6 16 16 16 2 2 5 5 16 16 3 3 5 5 14 14 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 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 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 9 9 9 9 9 9 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 20 20 20 20 20 20 20 20 20 20 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 6 8 20 6 8 20 7 9 11 7 9 11 6 7 12 6 7 12 8 9 19 8 9 19 3 7 12 3 7 12 3 7 12 3 9 19 3 9 19 3 9 19 7 10 17 7 10 17 7 10 17 9 10 16 9 10 16 9 10 16 21 22 21 22 21 22 21 22 21 22 2 6 12 2 6 12 2 6 12 2 8 19 2 8 19 2 8 19 6 10 13 6 10 13 6 10 13 8 10 14 8 10 14 8 10 14 8 10 17 8 10 17 8 10 17 9 10 13 9 10 13 9 10 13 6 10 16 6 10 16 6 10 16 7 10 14 7 10 14 7 10 14 3 9 13 3 9 13 3 9 13 5 9 16 5 9 16 5 9 16 9 15 9 15 9 15 5 8 14 5 8 14 5 8 14 8 15 8 15 8 15 3 7 14 3 7 14 3 7 14 7 15 7 15 7 15 6 15 6 15 6 15 -34.3594 34.3594 180.0 145.6406 -145.6406 0.0 32.7795 -32.7795 180.0 -147.2205 147.2205 0.0 33.5978 -31.1933 178.4091 -145.7171 149.4918 -0.9058 -33.5978 31.1933 -178.4091 145.7171 -149.4918 0.9058 0.8452 60.2145 -152.3315 -60.0311 -0.6619 146.7921 163.0635 -137.5673 9.8867 -0.8452 -60.2145 152.3315 60.0311 0.6619 -146.7921 -163.0635 137.5673 -9.8867 22.5756 82.4093 -133.5685 -39.3527 20.4809 164.5031 173.4176 -126.7487 17.2735 -22.5756 -82.4093 133.5685 39.3527 -20.4809 -164.5031 -173.4176 126.7487 -17.2735 125.1855 -125.1855 47.324 156.9531 -156.9531 -47.324 -21.8001 87.829 -87.829 21.8001 -0.8312 -58.394 151.4099 58.4271 0.8643 -149.3318 -152.937 149.5002 -0.6959 0.8312 58.394 -151.4099 -58.4271 -0.8643 149.3318 152.937 -149.5002 0.6959 -20.73 -79.0404 133.0259 38.8157 -19.4947 -167.4285 -168.0241 133.6655 -14.2682 20.73 79.0404 -133.0259 -38.8157 19.4947 167.4285 168.0241 -133.6655 14.2682 -21.1525 -80.5535 121.6666 37.6856 -21.7154 -179.4953 -166.5368 134.0622 -23.7176 19.696 78.806 -133.7826 -37.6834 21.4267 168.838 170.0581 -130.8318 16.5795 21.1525 80.5535 -121.6666 -37.6856 21.7154 179.4953 166.5368 -134.0622 23.7176 -19.696 -78.806 133.7826 37.6834 -21.4267 -168.838 -170.0581 130.8318 -16.5795 -0.3909 58.7568 -149.2189 -59.1477 0.0 152.0243 143.8769 -156.9754 -4.9511 0.0 -59.6368 138.5362 59.6368 0.0 -161.827 -138.5362 161.827 0.0 -32.586 147.1933 33.1087 -147.112 -170.9206 8.8587 0.0 59.0047 -148.6671 -59.0047 0.0 152.3282 148.6671 -152.3282 0.0 31.7696 -148.4518 -33.343 146.4357 179.5668 -0.6546 0.3909 -58.7568 149.2189 59.1477 0.0 -152.0243 -143.8769 156.9754 4.9511 32.586 -147.1933 -33.1087 147.112 170.9206 -8.8587 -31.7696 148.4518 33.343 -146.4357 -179.5668 0.6546 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 923 713 A' A" 734 583 A' A" 2177 1636 2962.8520155595 15 2.15e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 82215 NPrTT= 256389 LenC2= 71263 LenP2D= 155015. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 1317 RedAO= T EigKep= 2.75D-06 NBF= 734 583 NBsUse= 1317 1.00D-06 EigRej= -1.00D+00 NBFU= 734 583 Berny optimization. local minimum Step number 2 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00290 0.00636 0.00789 0.00860 0.00919 0.00955 0.01022 0.01030 0.01161 0.01186 0.01210 0.01272 0.01310 0.01385 0.01514 0.01534 0.01569 0.01631 0.01684 0.01756 0.01791 0.01915 0.02076 0.02274 0.02429 0.02452 0.02600 0.02669 0.03115 0.04196 0.04370 0.04629 0.04698 0.04721 0.05363 0.05671 0.06143 0.06657 0.07021 0.07639 0.08036 0.08370 0.08561 0.09297 0.10634 0.10863 0.12963 0.13544 0.18245 0.18318 0.20229 0.20513 0.20751 0.20780 0.21114 0.21407 0.21763 0.22075 0.40476 0.42167 -3.18667967e-17 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 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 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 3.12110 3.19596 3.20825 3.20825 3.36645 3.41348 3.41348 3.36567 3.36567 2.90058 3.46727 3.46727 3.48129 3.48129 3.38116 3.44682 3.46208 3.39060 3.44682 3.46208 3.39060 3.44258 3.43390 3.16129 3.45062 3.49237 3.20854 3.38125 3.44258 3.16129 3.45062 3.20854 3.38125 3.36525 1.86981 1.86981 1.71529 2.27970 2.28820 1.76266 2.26023 2.26023 2.01283 2.01283 2.20037 1.62263 1.83056 2.30587 1.83056 2.30587 1.92969 1.92969 1.95670 1.95670 2.08772 1.59023 1.78514 2.28496 1.78514 2.28496 2.08419 2.08419 1.93523 1.96005 2.09771 1.53505 1.74568 2.29795 1.76788 2.33231 2.07234 2.09958 1.93523 1.96005 2.09771 1.53505 1.74568 2.29795 1.76788 2.33231 2.07234 2.09958 1.76936 1.94812 1.94214 1.79267 1.98238 2.05142 1.57929 2.44014 2.19866 2.17408 1.76442 1.95117 2.08811 1.78303 1.95426 2.07938 1.56230 2.30477 2.29350 2.09473 1.76936 1.94812 1.94214 1.79267 1.98238 2.05142 1.57929 2.19866 2.44014 2.17408 1.76442 1.95117 2.08811 1.78303 1.95426 2.07938 1.56230 2.29350 2.30477 2.09473 1.74696 2.26639 1.74696 2.26982 2.26639 2.26982 1.81473 1.81473 1.83175 -0.59968 0.59968 3.14159 2.54191 -2.54191 0.00000 0.57211 -0.57211 3.14159 -2.56948 2.56948 -0.00000 0.58639 -0.54442 3.11383 -2.54324 2.60913 -0.01581 -0.58639 0.54442 -3.11383 2.54324 -2.60913 0.01581 0.01475 1.05094 -2.65869 -1.04774 -0.01155 2.56200 2.84599 -2.40101 0.17255 -0.01475 -1.05094 2.65869 1.04774 0.01155 -2.56200 -2.84599 2.40101 -0.17255 0.39402 1.43831 -2.33121 -0.68683 0.35746 2.87112 3.02671 -2.21219 0.30148 -0.39402 -1.43831 2.33121 0.68683 -0.35746 -2.87112 -3.02671 2.21219 -0.30148 2.18490 -2.18490 0.82596 2.73935 -2.73935 -0.82596 -0.38048 1.53291 -1.53291 0.38048 -0.01451 -1.01917 2.64260 1.01974 0.01508 -2.60633 -2.66926 2.60927 -0.01215 0.01451 1.01917 -2.64260 -1.01974 -0.01508 2.60633 2.66926 -2.60927 0.01215 -0.36181 -1.37952 2.32174 0.67746 -0.34025 -2.92218 -2.93257 2.33290 -0.24903 0.36181 1.37952 -2.32174 -0.67746 0.34025 2.92218 2.93257 -2.33290 0.24903 -0.36918 -1.40592 2.12348 0.65774 -0.37901 -3.13278 -2.90662 2.33983 -0.41395 0.34376 1.37542 -2.33495 -0.65770 0.37397 2.94678 2.96807 -2.28344 0.28937 0.36918 1.40592 -2.12348 -0.65774 0.37901 3.13278 2.90662 -2.33983 0.41395 -0.34376 -1.37542 2.33495 0.65770 -0.37397 -2.94678 -2.96807 2.28344 -0.28937 -0.00682 1.02550 -2.60436 -1.03232 0.00000 2.65332 2.51112 -2.73974 -0.08641 -0.00000 -1.04086 2.41791 1.04086 -0.00000 -2.82442 -2.41791 2.82442 0.00000 -0.56873 2.56901 0.57786 -2.56759 -2.98313 0.15461 0.00000 1.02983 -2.59473 -1.02983 -0.00000 2.65863 2.59473 -2.65863 -0.00000 0.55448 -2.59097 -0.58194 2.55579 3.13403 -0.01142 0.00682 -1.02550 2.60436 1.03232 0.00000 -2.65332 -2.51112 2.73974 0.08641 0.56873 -2.56901 -0.57786 2.56759 2.98313 -0.15461 -0.55448 2.59097 0.58194 -2.55579 -3.13403 0.01142 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 3.12110 3.19596 3.20825 3.20825 3.36645 3.41348 3.41348 3.36567 3.36567 2.90058 3.46727 3.46727 3.48129 3.48129 3.38116 3.44682 3.46208 3.39060 3.44682 3.46208 3.39060 3.44258 3.43390 3.16129 3.45062 3.49237 3.20854 3.38125 3.44258 3.16129 3.45062 3.20854 3.38125 3.36525 1.86981 1.86981 1.71529 2.27970 2.28820 1.76266 2.26023 2.26023 2.01283 2.01283 2.20037 1.62263 1.83056 2.30587 1.83056 2.30587 1.92969 1.92969 1.95670 1.95670 2.08772 1.59023 1.78514 2.28496 1.78514 2.28496 2.08419 2.08419 1.93523 1.96005 2.09771 1.53505 1.74568 2.29795 1.76788 2.33231 2.07234 2.09958 1.93523 1.96005 2.09771 1.53505 1.74568 2.29795 1.76788 2.33231 2.07234 2.09958 1.76936 1.94812 1.94214 1.79267 1.98238 2.05142 1.57929 2.44014 2.19866 2.17408 1.76442 1.95117 2.08811 1.78303 1.95426 2.07938 1.56230 2.30477 2.29350 2.09473 1.76936 1.94812 1.94214 1.79267 1.98238 2.05142 1.57929 2.19866 2.44014 2.17408 1.76442 1.95117 2.08811 1.78303 1.95426 2.07938 1.56230 2.29350 2.30477 2.09473 1.74696 2.26639 1.74696 2.26982 2.26639 2.26982 1.81473 1.81473 1.83175 -0.59968 0.59968 3.14159 2.54191 -2.54191 0.00000 0.57211 -0.57211 3.14159 -2.56948 2.56948 0.00000 0.58639 -0.54442 3.11383 -2.54324 2.60913 -0.01581 -0.58639 0.54442 -3.11383 2.54324 -2.60913 0.01581 0.01475 1.05094 -2.65869 -1.04774 -0.01155 2.56200 2.84599 -2.40101 0.17255 -0.01475 -1.05094 2.65869 1.04774 0.01155 -2.56200 -2.84599 2.40101 -0.17255 0.39402 1.43831 -2.33121 -0.68683 0.35746 2.87112 3.02671 -2.21219 0.30148 -0.39402 -1.43831 2.33121 0.68683 -0.35746 -2.87112 -3.02671 2.21219 -0.30148 2.18490 -2.18490 0.82596 2.73935 -2.73935 -0.82596 -0.38048 1.53291 -1.53291 0.38048 -0.01451 -1.01917 2.64260 1.01974 0.01508 -2.60633 -2.66926 2.60927 -0.01215 0.01451 1.01917 -2.64260 -1.01974 -0.01508 2.60633 2.66926 -2.60927 0.01215 -0.36181 -1.37952 2.32174 0.67746 -0.34025 -2.92218 -2.93257 2.33290 -0.24903 0.36181 1.37952 -2.32174 -0.67746 0.34025 2.92218 2.93257 -2.33290 0.24903 -0.36918 -1.40592 2.12348 0.65774 -0.37901 -3.13278 -2.90662 2.33983 -0.41395 0.34376 1.37542 -2.33495 -0.65770 0.37397 2.94678 2.96807 -2.28344 0.28937 0.36918 1.40592 -2.12348 -0.65774 0.37901 3.13278 2.90662 -2.33983 0.41395 -0.34376 -1.37542 2.33495 0.65770 -0.37397 -2.94678 -2.96807 2.28344 -0.28937 -0.00682 1.02550 -2.60436 -1.03232 0.00000 2.65332 2.51112 -2.73974 -0.08641 -0.00000 -1.04086 2.41791 1.04086 0.00000 -2.82442 -2.41791 2.82442 0.00000 -0.56873 2.56901 0.57786 -2.56759 -2.98313 0.15461 0.00000 1.02983 -2.59473 -1.02983 0.00000 2.65863 2.59473 -2.65863 0.00000 0.55448 -2.59097 -0.58194 2.55579 3.13403 -0.01142 0.00682 -1.02550 2.60436 1.03232 0.00000 -2.65332 -2.51112 2.73974 0.08641 0.56873 -2.56901 -0.57786 2.56759 2.98313 -0.15461 -0.55448 2.59097 0.58194 -2.55579 -3.13403 0.01142 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000000 0.000000 0.000002 0.000001 0.000006 0.000004 YES YES YES YES -3.311841e-17 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 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 20 20 2 3 4 5 18 4 5 6 8 20 4 5 7 9 11 6 7 12 8 9 19 7 8 10 17 9 10 13 9 10 16 10 14 15 21 22 1.6516 1.6912 1.6977 1.6977 1.7814 1.8063 1.8063 1.781 1.781 1.5349 1.8348 1.8348 1.8422 1.8422 1.7892 1.824 1.8321 1.7942 1.824 1.8321 1.7942 1.8217 1.8171 1.6729 1.826 1.8481 1.6979 1.7893 1.8217 1.6729 1.826 1.6979 1.7893 1.7808 0.9895 0.9895 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 4 4 5 1 1 1 4 4 4 5 5 6 8 1 1 1 4 4 4 5 5 7 9 1 1 1 2 2 2 3 3 6 7 1 1 1 2 2 2 3 3 8 9 2 2 2 4 4 4 7 7 8 10 3 3 3 4 4 4 6 6 9 10 2 2 2 5 5 5 6 6 9 10 3 3 3 5 5 5 7 7 8 10 6 6 7 7 8 9 2 2 21 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 20 20 20 3 18 18 5 18 18 6 8 20 5 8 20 6 20 20 20 7 9 11 5 9 11 7 11 11 11 6 7 12 3 7 12 6 12 12 12 8 9 19 3 9 19 8 19 19 19 7 10 17 8 10 17 8 17 17 17 6 10 13 9 10 13 9 13 13 13 9 10 16 6 10 16 9 16 16 16 8 10 14 7 10 14 8 14 14 14 9 15 8 15 15 15 21 22 22 98.2788 130.6171 131.1041 100.9927 129.5016 129.5016 115.3265 115.3265 126.0718 92.9699 104.8834 132.1168 104.8834 132.1168 110.5631 110.5631 112.1107 112.1107 119.6176 91.1135 102.2809 130.9188 102.2809 130.9188 119.4154 119.4154 110.8804 112.3025 120.1901 87.9522 100.0202 131.6626 101.2923 133.6315 118.7365 120.297 110.8804 112.3025 120.1901 87.9522 100.0202 131.6626 101.2923 133.6315 118.7365 120.297 101.3771 111.6191 111.2762 102.7122 113.5818 117.5376 90.4865 139.8095 125.9737 124.5657 101.0941 111.7939 119.6402 102.1598 111.971 119.1398 89.5135 132.0536 131.4081 120.0192 101.3771 111.6191 111.2762 102.7122 113.5818 117.5376 90.4865 125.9737 139.8095 124.5657 101.0941 111.7939 119.6402 102.1598 111.971 119.1398 89.5135 131.4081 132.0536 120.0192 100.0936 129.8546 100.0936 130.0513 129.8546 130.0513 103.9765 103.9765 104.9516 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 18 18 18 2 2 2 18 18 18 5 5 5 18 18 18 4 4 4 18 18 18 5 5 5 8 8 8 20 20 20 4 4 4 6 6 6 20 20 20 1 1 1 5 5 5 20 20 20 1 1 1 4 4 4 20 20 20 1 1 4 4 5 5 6 6 8 8 5 5 5 9 9 9 11 11 11 4 4 4 7 7 7 11 11 11 1 1 1 5 5 5 11 11 11 1 1 1 4 4 4 11 11 11 1 1 1 3 3 3 12 12 12 1 1 1 2 2 2 12 12 12 1 1 1 3 3 3 19 19 19 1 1 1 2 2 2 19 19 19 2 2 2 8 8 8 17 17 17 4 4 4 7 7 7 17 17 17 2 2 4 4 17 17 4 4 4 6 6 6 13 13 13 3 3 4 4 13 13 2 2 2 6 6 6 16 16 16 2 2 5 5 16 16 3 3 5 5 14 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 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 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 9 9 9 9 9 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 20 20 20 20 20 20 20 20 20 20 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 6 8 20 6 8 20 7 9 11 7 9 11 6 7 12 6 7 12 8 9 19 8 9 19 3 7 12 3 7 12 3 7 12 3 9 19 3 9 19 3 9 19 7 10 17 7 10 17 7 10 17 9 10 16 9 10 16 9 10 16 21 22 21 22 21 22 21 22 21 22 2 6 12 2 6 12 2 6 12 2 8 19 2 8 19 2 8 19 6 10 13 6 10 13 6 10 13 8 10 14 8 10 14 8 10 14 8 10 17 8 10 17 8 10 17 9 10 13 9 10 13 9 10 13 6 10 16 6 10 16 6 10 16 7 10 14 7 10 14 7 10 14 3 9 13 3 9 13 3 9 13 5 9 16 5 9 16 5 9 16 9 15 9 15 9 15 5 8 14 5 8 14 5 8 14 8 15 8 15 8 15 3 7 14 3 7 14 3 7 14 7 15 7 15 7 15 6 15 6 15 6 -34.3594 34.3594 180.0 145.6406 -145.6406 0.0 32.7795 -32.7795 180.0 -147.2205 147.2205 0.0 33.5978 -31.1932 178.4091 -145.7169 149.4921 -0.9056 -33.5978 31.1932 -178.4091 145.7169 -149.4921 0.9056 0.8453 60.2146 -152.3316 -60.0311 -0.6618 146.792 163.0632 -137.5675 9.8863 -0.8453 -60.2146 152.3316 60.0311 0.6618 -146.792 -163.0632 137.5675 -9.8863 22.5756 82.4093 -133.5684 -39.3527 20.4809 164.5032 173.4175 -126.7489 17.2734 -22.5756 -82.4093 133.5684 39.3527 -20.4809 -164.5032 -173.4175 126.7489 -17.2734 125.1854 -125.1854 47.3241 156.9534 -156.9534 -47.3241 -21.8001 87.8291 -87.8291 21.8001 -0.8312 -58.394 151.4099 58.4271 0.8643 -149.3318 -152.9371 149.5001 -0.6959 0.8312 58.394 -151.4099 -58.4271 -0.8643 149.3318 152.9371 -149.5001 0.6959 -20.73 -79.0404 133.0259 38.8157 -19.4948 -167.4285 -168.0241 133.6654 -14.2682 20.73 79.0404 -133.0259 -38.8157 19.4948 167.4285 168.0241 -133.6654 14.2682 -21.1526 -80.5535 121.6666 37.6856 -21.7154 -179.4952 -166.5368 134.0622 -23.7176 19.6959 78.806 -133.7827 -37.6834 21.4267 168.838 170.0582 -130.8317 16.5796 21.1526 80.5535 -121.6666 -37.6856 21.7154 179.4952 166.5368 -134.0622 23.7176 -19.6959 -78.806 133.7827 37.6834 -21.4267 -168.838 -170.0582 130.8317 -16.5796 -0.3909 58.7568 -149.2189 -59.1477 0.0 152.0243 143.8768 -156.9755 -4.9512 0.0 -59.6367 138.5362 59.6367 0.0 -161.8271 -138.5362 161.8271 0.0 -32.586 147.1933 33.1087 -147.112 -170.9207 8.8587 0.0 59.0047 -148.6671 -59.0047 0.0 152.3282 148.6671 -152.3282 0.0 31.7696 -148.4517 -33.343 146.4357 179.5668 -0.6545 0.3909 -58.7568 149.2189 59.1477 0.0 -152.0243 -143.8768 156.9755 4.9512 32.586 -147.1933 -33.1087 147.112 170.9207 -8.8587 -31.7696 148.4517 33.343 -146.4357 -179.5668 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D3(BJ) -0.1133801825 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 443.1863999999999 AuxInfo=1/0/N:10,1,7,9,3,6,8,4,5,2,15,18,13,14,11,17,16,12,19,20/E:(3,4)(6,7)(8,9)(13,14)(16,17)(18,19)/CRV:1.5,2.5,3.6,4.6,5.6,6.6,7.6,8.6,9.6,10.6,20.3/rA:22B5B6B6B6B6B6B6B6B6B5ClClClClClClClClClO3HH/rB:s1;s1;s1s2s3;s1s2s3;s2s4;s3s4s6;s2s5s6;s3s5s7s8;s6s7s8s9;s3;s4;s7;s9;s10;s8;s6;s1;s5;s2;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.651612 0.000000 1.691228 2.528336 0.000000 1.697734 1.806338 1.834800 0.000000 1.697734 1.806338 1.834800 2.619890 0.000000 2.901135 1.781036 2.829138 1.823978 2.843872 0.000000 2.932483 2.787633 1.842221 1.832056 2.863250 1.821733 0.000000 2.901135 1.781036 2.829138 2.843872 1.823978 1.817142 2.583977 0.000000 2.932483 2.787633 1.842221 2.863250 1.832056 2.583977 1.848082 1.821733 0.000000 3.697046 2.857640 2.932432 2.926916 2.926916 1.672884 1.697885 1.672884 1.697885 0.000000 3.008747 4.253217 1.789233 3.296718 3.296718 4.528840 3.135742 4.528840 3.135742 4.420315 0.000000 3.027403 3.284959 3.335999 1.794229 4.347202 3.113360 3.145201 4.535176 4.577364 4.409364 4.245143 0.000000 4.417369 4.490791 3.139368 3.122563 4.559961 3.299537 1.789279 4.306530 3.315296 3.020610 3.626550 3.636302 0.000000 4.417369 4.490791 3.139368 4.559961 3.122563 4.306530 3.315296 3.299537 1.789279 3.020610 3.626550 6.200617 4.215002 0.000000 5.477652 4.523097 4.604717 4.589112 4.589112 3.128592 3.153623 3.128592 3.153623 1.780813 5.877108 5.843268 3.743616 3.743616 0.000000 4.306824 2.977668 4.566267 4.485726 3.121022 3.245677 4.365538 1.825990 3.425660 3.098210 6.215834 6.050798 6.019043 4.418994 3.858859 0.000000 4.306824 2.977668 4.566267 3.121022 4.485726 1.825990 3.425660 3.245677 4.365538 3.098210 6.215834 3.591534 4.418994 6.019043 3.858859 3.962364 0.000000 1.781447 3.119649 3.161525 3.146987 3.146987 4.558760 4.605550 4.558760 4.605550 5.477930 3.752708 3.737409 5.874023 5.874023 7.258197 5.689096 5.689096 0.000000 3.027403 3.284959 3.335999 4.347202 1.794229 4.535176 4.577364 3.113360 3.145201 4.409364 4.245143 5.984568 6.200617 3.636302 5.843268 3.591534 6.050798 3.737409 0.000000 2.840625 1.534924 4.040628 3.055764 3.055764 2.729189 4.187382 2.729189 4.187382 3.972597 5.714186 4.039097 5.820641 5.820641 5.391622 3.031048 3.031048 3.716779 4.039097 0.000000 3.424006 2.017090 4.452394 3.144073 3.741264 2.546931 4.218054 3.055948 4.548901 3.972688 6.159218 3.846615 5.698473 6.252035 5.223769 3.368179 2.264020 4.380797 4.918241 0.989464 0.000000 3.424006 2.017090 4.452394 3.741264 3.144073 3.055948 4.548901 2.546931 4.218054 3.972688 6.159218 4.918241 6.252035 5.698473 5.223769 2.264020 3.368179 4.380797 3.846615 0.989464 1.569478 0.000000 B10Cl9H2O(1-) CS 2 CS 2 CS 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 443.1863999999999 AuxInfo=1/0/N:10,1,7,9,3,6,8,4,5,2,15,18,13,14,11,17,16,12,19,20/E:(3,4)(6,7)(8,9)(13,14)(16,17)(18,19)/CRV:1.5,2.5,3.6,4.6,5.6,6.6,7.6,8.6,9.6,10.6,20.3/rA:22B5B6B6B6B6B6B6B6B6B5ClClClClClClClClClO3HH/rB:s1;s1;s1s2s3;s1s2s3;s2s4;s3s4s6;s2s5s6;s3s5s7s8;s6s7s8s9;s3;s4;s7;s9;s10;s8;s6;s1;s5;s2;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.2049512 0.1865276 0.1793232 -101.43625 -101.43625 -101.40515 -101.40515 -101.40354 -101.39968 -101.39657 -101.39657 -101.39510 -19.18317 -9.36875 -9.36875 -9.33786 -9.33786 -9.33604 -9.33222 -9.32932 -9.32932 -9.32784 -7.12835 -7.12835 -7.12389 -7.12389 -7.12275 -7.12275 -7.09794 -7.09794 -7.09611 -7.09245 -7.09245 -7.09228 -7.09186 -7.09186 -7.09042 -7.09035 -7.08942 -7.08942 -7.08796 -7.08656 -7.08656 -7.08387 -7.08387 -7.08334 -7.08334 -7.08237 -7.08187 -6.70294 -6.68917 -6.68897 -6.68696 -6.68696 -6.68281 -6.68264 -6.68110 -6.65007 -6.64758 -1.07300 -0.75569 -0.74395 -0.73234 -0.71765 -0.71666 -0.70956 -0.70739 -0.70510 -0.70046 -0.67736 -0.56982 -0.55378 -0.52383 -0.48368 -0.46999 -0.41500 -0.38127 -0.36803 -0.36392 -0.35399 -0.35039 -0.32544 -0.31428 -0.29937 -0.29581 -0.28752 -0.28678 -0.28388 -0.28021 -0.27624 -0.27567 -0.26817 -0.24652 -0.23723 -0.22806 -0.22766 -0.21965 -0.21908 -0.20797 -0.20647 -0.20039 -0.19939 -0.19736 -0.19634 -0.19549 -0.19155 -0.17161 -0.17080 -0.13453 -0.13160 0.04513 0.07626 0.08354 0.08596 0.11288 0.11556 0.13890 0.14435 0.14503 0.14967 0.15318 0.15669 0.15836 0.16174 0.16783 0.17779 0.18138 0.18447 0.18864 0.18957 0.20054 0.20152 0.20515 0.21141 0.21265 0.21617 0.22138 0.22290 0.22358 0.22855 0.23388 0.23525 0.23579 0.23934 0.24195 0.24320 0.24823 0.24871 0.25121 0.25613 0.25747 0.26273 0.26829 0.27037 0.27244 0.27541 0.27738 0.27940 0.28537 0.28586 0.29257 0.29350 0.29927 0.30575 0.31025 0.31635 0.31700 0.31945 0.32503 0.32664 0.33480 0.34158 0.34253 0.35458 0.35898 0.36097 0.36368 0.37355 0.37866 0.39066 0.39075 0.39536 0.39907 0.40181 0.40429 0.40437 0.40874 0.41207 0.41336 0.42089 0.42273 0.42952 0.43000 0.43275 0.43498 0.43715 0.44730 0.45244 0.45434 0.45573 0.45903 0.46297 0.46507 0.46667 0.47560 0.47661 0.48030 0.48393 0.48590 0.48858 0.49247 0.49731 0.49808 0.50466 0.50784 0.50956 0.51451 0.51682 0.51887 0.52492 0.52673 0.52916 0.53294 0.53336 0.53569 0.53946 0.54104 0.54471 0.54656 0.55401 0.55448 0.56135 0.56782 0.57167 0.57183 0.57387 0.58038 0.59713 0.60468 0.61099 0.61462 0.61845 0.61883 0.62094 0.62927 0.63790 0.63941 0.65154 0.65860 0.66010 0.66081 0.67346 0.67387 0.67820 0.68105 0.68671 0.68985 0.69060 0.70269 0.70286 0.70725 0.71078 0.71193 0.71292 0.72142 0.72172 0.72556 0.72730 0.73489 0.73780 0.74323 0.74681 0.75935 0.76737 0.77618 0.77997 0.78255 0.78861 0.79123 0.79190 0.79603 0.80572 0.80809 0.81182 0.81973 0.82707 0.82938 0.83782 0.84380 0.85154 0.85578 0.85945 0.86425 0.87371 0.87566 0.88706 0.89361 0.89617 0.90056 0.90328 0.91525 0.91840 0.92351 0.92617 0.93868 0.93956 0.94917 0.95972 0.96957 0.97539 0.97712 0.98222 0.99464 1.00139 1.00501 1.01510 1.02549 1.03251 1.04400 1.04751 1.04951 1.06895 1.07037 1.07364 1.08632 1.08660 1.09737 1.10316 1.12120 1.12311 1.12819 1.13224 1.14044 1.15148 1.15169 1.15560 1.16184 1.16517 1.16799 1.17691 1.17976 1.18933 1.19744 1.20105 1.20154 1.20816 1.22304 1.22464 1.22509 1.22845 1.22925 1.23397 1.24042 1.24614 1.25125 1.25847 1.26430 1.26869 1.26983 1.27586 1.27885 1.28392 1.28609 1.28809 1.29179 1.29915 1.30289 1.30345 1.30728 1.31055 1.31240 1.31461 1.31990 1.32747 1.33136 1.33891 1.34597 1.34752 1.34819 1.35199 1.35852 1.36313 1.36393 1.36542 1.37235 1.37896 1.38025 1.38245 1.38311 1.38694 1.39479 1.39550 1.40101 1.40122 1.40901 1.41188 1.41640 1.41678 1.42979 1.43044 1.43224 1.43281 1.44330 1.44945 1.45203 1.45632 1.45680 1.46213 1.46681 1.47059 1.47659 1.48084 1.49003 1.49310 1.49436 1.49703 1.50171 1.50261 1.50720 1.50950 1.51911 1.52110 1.52169 1.52637 1.52698 1.53077 1.53716 1.54041 1.54125 1.54645 1.54738 1.55091 1.55178 1.55598 1.55965 1.56527 1.57600 1.57906 1.58826 1.58933 1.59263 1.59434 1.60267 1.60754 1.61157 1.61176 1.61616 1.62248 1.62620 1.63246 1.63418 1.64059 1.64258 1.64641 1.65767 1.66236 1.66570 1.68522 1.68585 1.69174 1.69411 1.69458 1.70772 1.71179 1.71819 1.72096 1.72312 1.74586 1.74718 1.75280 1.75487 1.76634 1.77033 1.77424 1.77580 1.78463 1.79199 1.79660 1.80243 1.80540 1.81379 1.82515 1.83371 1.83488 1.84462 1.84612 1.85690 1.86454 1.86477 1.87508 1.87639 1.89406 1.89973 1.90004 1.90252 1.91340 1.91384 1.92151 1.92692 1.92821 1.93901 1.94328 1.94800 1.95365 1.95999 1.96023 1.96863 1.97188 1.97835 1.98107 1.98744 2.00238 2.00526 2.00557 2.01787 2.02090 2.03157 2.03502 2.05095 2.05158 2.06240 2.06724 2.07052 2.07313 2.08880 2.09146 2.09540 2.10177 2.10852 2.10926 2.11486 2.12250 2.13111 2.13284 2.13451 2.13959 2.14334 2.14933 2.15529 2.15993 2.16586 2.17032 2.17058 2.18283 2.19136 2.20827 2.20861 2.21937 2.22805 2.23748 2.25198 2.25994 2.26495 2.27299 2.27583 2.28438 2.28543 2.29167 2.29999 2.30786 2.31175 2.32442 2.32586 2.32883 2.34550 2.34836 2.35298 2.35336 2.36053 2.36764 2.37241 2.38806 2.39288 2.39919 2.40299 2.41331 2.42539 2.43025 2.43633 2.44388 2.45528 2.45798 2.47511 2.47653 2.48620 2.49991 2.50453 2.52100 2.53565 2.53873 2.54544 2.55060 2.56173 2.56365 2.58959 2.59155 2.59886 2.60460 2.61418 2.62269 2.63015 2.63942 2.65022 2.65859 2.67831 2.67984 2.69283 2.70195 2.70433 2.71233 2.71352 2.72233 2.73884 2.74313 2.75291 2.75361 2.76058 2.77960 2.79456 2.79943 2.82099 2.82370 2.83010 2.84661 2.87369 2.87743 2.89252 2.90402 2.90518 2.90876 2.93629 2.93809 2.95059 2.95420 2.97578 2.98571 2.98996 2.99282 3.00438 3.01150 3.01234 3.02824 3.04294 3.05011 3.06865 3.07881 3.08442 3.10996 3.11508 3.11518 3.13324 3.16228 3.16316 3.17794 3.19491 3.20463 3.20533 3.21943 3.22038 3.23628 3.24113 3.25421 3.26254 3.26747 3.28455 3.28737 3.29177 3.30026 3.30924 3.31808 3.33871 3.34056 3.35438 3.36866 3.38109 3.38675 3.39994 3.40307 3.40656 3.41015 3.41633 3.42657 3.42783 3.43046 3.43771 3.44304 3.44896 3.45436 3.45696 3.46661 3.47375 3.47553 3.47753 3.48202 3.48827 3.48908 3.49941 3.50184 3.50756 3.50908 3.51486 3.51948 3.52262 3.52412 3.53119 3.53407 3.53719 3.54316 3.54486 3.54618 3.55078 3.55162 3.56786 3.57422 3.57844 3.58104 3.59280 3.59479 3.60229 3.60371 3.60856 3.61198 3.61570 3.61976 3.62432 3.63558 3.63701 3.64941 3.65285 3.65676 3.65754 3.66602 3.66769 3.67126 3.67588 3.67596 3.67801 3.68905 3.69167 3.69308 3.70387 3.70453 3.70837 3.71331 3.71480 3.71824 3.72010 3.72135 3.72564 3.73071 3.73095 3.73213 3.73441 3.73698 3.74044 3.74423 3.74794 3.74955 3.75398 3.75739 3.75914 3.76221 3.76901 3.77149 3.77538 3.78056 3.78376 3.78619 3.79483 3.79691 3.79926 3.80083 3.80716 3.81045 3.81522 3.81665 3.83522 3.83805 3.84224 3.84637 3.85284 3.85808 3.86140 3.86528 3.86997 3.87649 3.87773 3.88593 3.88780 3.88786 3.89373 3.89520 3.90185 3.91432 3.92039 3.92427 3.92883 3.92908 3.93382 3.93532 3.94216 3.95180 3.95347 3.96198 3.96834 3.97053 3.98254 3.98280 3.99399 3.99794 4.00218 4.00618 4.00813 4.01684 4.02126 4.02237 4.02935 4.03474 4.04129 4.04424 4.04460 4.05450 4.06163 4.06772 4.07432 4.08571 4.08681 4.08701 4.09296 4.09987 4.10024 4.10910 4.11828 4.12119 4.12826 4.12829 4.13837 4.13856 4.15271 4.16336 4.16511 4.17201 4.17840 4.17997 4.17999 4.19193 4.19311 4.19506 4.21079 4.21352 4.21575 4.22107 4.22137 4.22662 4.23573 4.24490 4.24501 4.24731 4.24762 4.25521 4.26124 4.26266 4.26741 4.26883 4.27462 4.27617 4.28311 4.28967 4.29206 4.29707 4.29710 4.30697 4.30700 4.31568 4.31608 4.31919 4.32081 4.33455 4.33909 4.34013 4.34025 4.34498 4.34743 4.35528 4.36328 4.37067 4.38089 4.38435 4.39918 4.40234 4.41541 4.41906 4.42315 4.42558 4.43780 4.44377 4.45041 4.46135 4.46577 4.47507 4.47934 4.49741 4.50000 4.51782 4.52338 4.52411 4.52524 4.52960 4.53807 4.54504 4.55167 4.55704 4.56210 4.56599 4.57967 4.58021 4.58111 4.58574 4.59235 4.59999 4.60245 4.60603 4.61534 4.61616 4.63009 4.63456 4.63934 4.64146 4.64228 4.65924 4.65989 4.67414 4.67499 4.68172 4.69118 4.69809 4.69875 4.71564 4.73305 4.74198 4.75414 4.76388 4.76434 4.76603 4.76962 4.78003 4.78403 4.79855 4.79883 4.80407 4.81252 4.81760 4.82002 4.82491 4.83671 4.84377 4.84961 4.85097 4.85647 4.87022 4.87800 4.88309 4.88885 4.89676 4.90227 4.91587 4.91674 4.93104 4.93270 4.95857 4.97643 4.99016 4.99398 5.01256 5.01272 5.01398 5.02639 5.04471 5.04749 5.04802 5.06175 5.07247 5.07549 5.08246 5.09254 5.09778 5.10213 5.10897 5.12976 5.14175 5.14467 5.15067 5.15422 5.15737 5.16229 5.16575 5.19016 5.19751 5.20285 5.23362 5.24187 5.25168 5.25471 5.26449 5.27048 5.27099 5.28534 5.29574 5.30551 5.31623 5.32615 5.33015 5.33673 5.34733 5.35168 5.35951 5.37080 5.37245 5.40373 5.40972 5.40993 5.42157 5.42461 5.43917 5.44293 5.44946 5.45632 5.47698 5.48341 5.48874 5.49368 5.49533 5.51710 5.52178 5.53697 5.53999 5.54537 5.55008 5.55240 5.55925 5.57261 5.60102 5.61290 5.62192 5.62202 5.64246 5.64581 5.65942 5.67606 5.68227 5.69244 5.72241 5.72423 5.73063 5.73459 5.75421 5.76930 5.77782 5.78412 5.80056 5.80550 5.81516 5.82582 5.83777 5.83932 5.86150 5.86772 5.87874 5.88307 5.88884 5.89673 5.91063 5.91401 5.93904 5.94369 5.95443 5.98574 5.99210 6.01051 6.01451 6.03080 6.05214 6.05981 6.07046 6.07324 6.10115 6.12283 6.12476 6.15686 6.16536 6.18074 6.19730 6.21691 6.21857 6.25176 6.25355 6.26699 6.28358 6.31290 6.32879 6.33454 6.35780 6.36137 6.36885 6.37167 6.39958 6.41125 6.46487 6.47481 6.49097 6.51899 6.53553 6.56561 6.59499 6.63069 6.64234 6.65403 6.67210 6.68922 6.72733 6.74314 6.75155 6.76595 6.78507 6.80552 6.82424 6.89108 6.90264 6.94601 7.00400 7.03588 7.12679 7.19750 7.26137 7.31492 7.34576 7.39436 7.40944 7.45690 7.46600 7.49258 7.50898 7.53815 7.60821 7.61083 7.67440 7.70263 7.76384 7.79330 7.81356 7.84934 7.97746 8.25993 8.32890 8.37151 8.42086 8.45247 8.46766 8.59418 8.63489 8.77340 8.83962 8.95585 9.02464 9.09842 9.12855 9.16027 9.18573 9.21756 9.22439 9.28500 9.28701 9.32896 9.37101 9.37301 9.92880 10.18281 10.33757 10.50227 10.73189 10.74512 10.82270 10.84225 10.84541 10.84931 10.85490 10.85780 10.86765 10.86823 10.87098 10.88132 10.88400 10.88928 10.89031 10.89359 10.89873 10.90077 10.90506 10.90562 11.08108 11.10046 11.11008 11.12124 11.13266 11.13369 11.14076 11.14317 11.16307 11.16910 11.18565 11.20668 11.22457 11.23676 11.24011 11.25917 11.27085 11.30272 11.30754 11.33920 11.47710 11.52720 11.55951 11.56182 11.57905 11.60419 11.61341 11.61404 11.64216 11.64750 11.64958 11.81595 12.02187 12.14336 12.18333 12.37657 12.71773 12.77510 13.26725 13.64004 13.86913 13.92254 14.88128 16.31789 16.53116 20.40357 20.49752 20.58506 20.64998 20.66666 20.69246 20.72792 20.75813 20.84845 20.96956 29.32672 29.35543 29.40582 29.41777 29.47178 29.47364 29.53556 29.55435 29.56049 41.82937 41.84372 41.85089 41.85400 41.85967 41.86238 41.86521 41.86654 41.86986 41.86990 41.87065 41.87176 41.87509 41.87577 41.88223 41.88317 41.88614 41.88730 41.97613 41.98998 42.01431 42.03216 42.03244 42.03525 42.05714 42.06788 42.06832 48.98281 98.78551 98.80716 98.86006 98.87188 98.91864 98.92425 98.98694 99.00655 99.01192 103.34019 103.35048 103.48921 103.57946 103.59220 103.59794 103.65081 103.67676 103.78314 103.87521 254.13246 526.25245 526.29371 526.38009 526.38861 526.47666 526.48861 526.57722 526.61707 526.62120 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 B B B B B B B B B B Cl Cl Cl Cl Cl Cl Cl Cl Cl O H H -0.048475 0.228912 0.175443 0.169402 0.169402 0.313579 0.156528 0.313579 0.156528 0.086186 -0.314591 -0.308082 -0.311704 -0.311704 -0.270125 -0.355685 -0.355685 -0.270837 -0.308082 -0.434215 0.259813 0.259813 -1.00000 6.4115 -0.9196 0.0000 6.4771 -185.6758 -217.5463 -207.5826 -3.3581 0.0000 0.0000 17.9258 -13.9447 -3.9810 -3.3581 0.0000 0.0000 83.2854 -5.7963 -0.0000 -3.0625 -3.4093 0.0000 4.3932 -6.9248 -0.0000 0.0000 -2812.5790 -4060.2273 -3331.3417 -21.9971 -0.0000 -41.7562 -0.0000 -0.0000 0.0000 -1187.0353 -1055.3118 -1203.7544 -0.0000 -0.0000 -10.0326 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 443.1863999999999 AuxInfo=1/0/N:10,1,7,9,3,6,8,4,5,2,15,18,13,14,11,17,16,12,19,20/E:(3,4)(6,7)(8,9)(13,14)(16,17)(18,19)/CRV:1.5,2.5,3.6,4.6,5.6,6.6,7.6,8.6,9.6,10.6,20.3/rA:22B5B6B6B6B6B6B6B6B6B5ClClClClClClClClClO3HH/rB:s1;s1;s1s2s3;s1s2s3;s2s4;s3s4s6;s2s5s6;s3s5s7s8;s6s7s8s9;s3;s4;s7;s9;s10;s8;s6;s1;s5;s2;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.651613 0.000000 1.691228 2.528336 0.000000 1.697734 1.806338 1.834799 0.000000 1.697734 1.806338 1.834799 2.619889 0.000000 2.901136 1.781035 2.829140 1.823979 2.843873 0.000000 2.932482 2.787631 1.842221 1.832055 2.863249 1.821734 0.000000 2.901136 1.781035 2.829140 2.843873 1.823979 1.817142 2.583978 0.000000 2.932482 2.787631 1.842221 2.863249 1.832055 2.583978 1.848082 1.821734 0.000000 3.697046 2.857639 2.932433 2.926916 2.926916 1.672884 1.697885 1.672884 1.697885 0.000000 3.008747 4.253217 1.789233 3.296718 3.296718 4.528841 3.135742 4.528841 3.135742 4.420315 0.000000 3.027404 3.284959 3.336000 1.794230 4.347202 3.113361 3.145201 4.535177 4.577364 4.409365 4.245144 0.000000 4.417368 4.490789 3.139367 3.122562 4.559959 3.299537 1.789279 4.306530 3.315296 3.020609 3.626549 3.636302 0.000000 4.417368 4.490789 3.139367 4.559959 3.122562 4.306530 3.315296 3.299537 1.789279 3.020609 3.626549 6.200617 4.215001 0.000000 5.477652 4.523097 4.604717 4.589112 4.589112 3.128593 3.153623 3.128593 3.153623 1.780813 5.877107 5.843269 3.743614 3.743614 0.000000 4.306824 2.977668 4.566268 4.485726 3.121023 3.245677 4.365538 1.825990 3.425660 3.098211 6.215834 6.050799 6.019043 4.418993 3.858861 0.000000 4.306824 2.977668 4.566268 3.121023 4.485726 1.825990 3.425660 3.245677 4.365538 3.098211 6.215834 3.591534 4.418993 6.019043 3.858861 3.962366 0.000000 1.781446 3.119648 3.161527 3.146986 3.146986 4.558759 4.605550 4.558759 4.605550 5.477930 3.752714 3.737409 5.874023 5.874023 7.258197 5.689094 5.689094 0.000000 3.027404 3.284959 3.336000 4.347202 1.794230 4.535177 4.577364 3.113361 3.145201 4.409365 4.245144 5.984569 6.200617 3.636302 5.843269 3.591534 6.050799 3.737409 0.000000 2.840623 1.534923 4.040627 3.055763 3.055763 2.729190 4.187381 2.729190 4.187381 3.972598 5.714184 4.039095 5.820640 5.820640 5.391625 3.031050 3.031050 3.716772 4.039095 0.000000 3.424004 2.017090 4.452394 3.144074 3.741264 2.546934 4.218055 3.055951 4.548903 3.972692 6.159218 3.846613 5.698474 6.252037 5.223775 3.368183 2.264024 4.380789 4.918240 0.989463 0.000000 3.424004 2.017090 4.452394 3.741264 3.144074 3.055951 4.548903 2.546934 4.218055 3.972692 6.159218 4.918240 6.252037 5.698474 5.223775 2.264024 3.368183 4.380789 3.846613 0.989463 1.569479 0.000000 B10Cl9H2O(1-) CS 2 CS 2 CS 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 443.1863999999999 AuxInfo=1/0/N:10,1,7,9,3,6,8,4,5,2,15,18,13,14,11,17,16,12,19,20/E:(3,4)(6,7)(8,9)(13,14)(16,17)(18,19)/CRV:1.5,2.5,3.6,4.6,5.6,6.6,7.6,8.6,9.6,10.6,20.3/rA:22B5B6B6B6B6B6B6B6B6B5ClClClClClClClClClO3HH/rB:s1;s1;s1s2s3;s1s2s3;s2s4;s3s4s6;s2s5s6;s3s5s7s8;s6s7s8s9;s3;s4;s7;s9;s10;s8;s6;s1;s5;s2;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.2049512 0.1865276 0.1793233 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 7 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1603 1602 1602 1602 1603 MxSgAt= 22 MxSgA2= 22. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 82215 NPrTT= 256389 LenC2= 71263 LenP2D= 155015. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 1317 RedAO= T EigKep= 2.75D-06 NBF= 734 583 NBsUse= 1317 1.00D-06 EigRej= -1.00D+00 NBFU= 734 583 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 7 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1604 1604 1604 1604 1604 MxSgAt= 22 MxSgA2= 22. 1 = 4.99D-02 ExpMax= 1.47D+06 ExpMxC= 1.67D+03 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A") (A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A") Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Using symmetry in CPHF. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9777 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 13421772800 using IRadAn= 4. Solving linear equations simultaneously, MaxMat= 1152. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 NMat= 45 IRICut= 112 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 45 NMatS0= 45 NMatT0= 0 NMatD0= 45 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 79.15% of shell-pairs survive, threshold= 0.20 IRatSp=79. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 48. 45 vectors produced by pass 0 Test12= 2.70D-13 2.08D-09 XBig12= 1.80D-01 1.11D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.70D-13 2.08D-09 XBig12= 7.64D-02 4.17D-02. 45 vectors produced by pass 2 Test12= 2.70D-13 2.08D-09 XBig12= 2.63D-03 4.63D-03. 45 vectors produced by pass 3 Test12= 2.70D-13 2.08D-09 XBig12= 1.08D-04 1.81D-03. 45 vectors produced by pass 4 Test12= 2.70D-13 2.08D-09 XBig12= 1.72D-06 1.38D-04. 45 vectors produced by pass 5 Test12= 2.70D-13 2.08D-09 XBig12= 1.44D-08 9.82D-06. 45 vectors produced by pass 6 Test12= 2.70D-13 2.08D-09 XBig12= 8.64D-11 8.26D-07. 31 vectors produced by pass 7 Test12= 2.70D-13 2.08D-09 XBig12= 5.09D-13 5.90D-08. 4 vectors produced by pass 8 Test12= 2.70D-13 2.08D-09 XBig12= 2.65D-15 3.44D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 350 with 48 vectors. FullF1: Do perturbations 4 to 48. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 415.847 4.494 441.344 0.000 0.000 423.053 2.52246064e+00 -3.61812932e-01 1.59872116e-14 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 5 5 5 5 5 5 5 5 5 5 17 17 17 17 17 17 17 17 17 8 1 1 0.000000082 0.000000232 0.000000000 0.000000445 -0.000000415 -0.000000000 0.000000061 0.000000005 -0.000000000 -0.000000114 -0.000000013 -0.000000356 -0.000000114 -0.000000013 0.000000356 -0.000000095 -0.000000115 0.000000076 -0.000000066 0.000000240 -0.000000075 -0.000000095 -0.000000115 -0.000000076 -0.000000066 0.000000240 0.000000075 -0.000000388 0.000000040 0.000000000 0.000000224 0.000000255 0.000000000 0.000000193 0.000000078 0.000000294 0.000000062 0.000000300 -0.000000105 0.000000062 0.000000300 0.000000105 -0.000000330 0.000000118 -0.000000000 -0.000000120 -0.000000197 -0.000000067 -0.000000120 -0.000000197 0.000000067 0.000000411 -0.000000180 -0.000000000 0.000000193 0.000000078 -0.000000294 -0.000000186 -0.000000344 -0.000000000 -0.000000020 -0.000000148 0.000000014 -0.000000020 -0.000000148 -0.000000014 0.000000445 0.000000186 (Enter /nfs/user/rt213gahi/Software/g16/linux64load_C01_GeForce/l716.exe) Closed 1 1 1 -4467.97103888193 -4467.97103888213 -0.000000000192 -4467.97103888207 0.000000000055 -4467.97103888193 0.000000000136 -4467.97103888211 -0.000000000177 -4467.97103888193 0.000000000177 -4467.97103888200 -0.000000000062 -4467.97103888 7 4.459745172980e+03 -1.655766462208e+04 4.667209834934e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13416298762 LenY= 13413620630 Requested convergence on RMS density matrix=1.00D-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /nfs/user/rt213gahi/Software/g16/linux64load_C01_GeForce/l716.exe) PT1104484.200S 2021-04-12T14:16:57.000 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 B B B B B B B B B B Cl Cl Cl Cl Cl Cl Cl Cl Cl O -0.048475 0.228912 0.175443 0.169402 0.169402 0.313579 0.156528 0.313579 0.156528 0.086186 -0.314591 -0.308082 -0.311704 -0.311704 -0.270125 -0.355685 -0.355685 -0.270837 -0.308082 0.085410 -1.00000 -101.43625 -101.43625 -101.40515 -101.40515 -101.40354 -101.39968 -101.39657 -101.39657 -101.39510 -19.18317 -9.36875 -9.36875 -9.33786 -9.33786 -9.33604 -9.33222 -9.32932 -9.32932 -9.32784 -7.12835 -7.12835 -7.12389 -7.12389 -7.12275 -7.12275 -7.09794 -7.09794 -7.09611 -7.09245 -7.09245 -7.09228 -7.09186 -7.09186 -7.09042 -7.09035 -7.08942 -7.08942 -7.08796 -7.08656 -7.08656 -7.08387 -7.08387 -7.08334 -7.08334 -7.08237 -7.08187 -6.70294 -6.68917 -6.68897 -6.68696 -6.68696 -6.68281 -6.68264 -6.68110 -6.65007 -6.64758 -1.07300 -0.75569 -0.74395 -0.73234 -0.71765 -0.71666 -0.70956 -0.70739 -0.70510 -0.70046 -0.67736 -0.56982 -0.55378 -0.52384 -0.48368 -0.46999 -0.41500 -0.38127 -0.36803 -0.36392 -0.35399 -0.35039 -0.32544 -0.31428 -0.29937 -0.29581 -0.28752 -0.28678 -0.28388 -0.28021 -0.27624 -0.27567 -0.26817 -0.24652 -0.23723 -0.22806 -0.22766 -0.21965 -0.21908 -0.20797 -0.20647 -0.20039 -0.19939 -0.19736 -0.19634 -0.19549 -0.19155 -0.17161 -0.17080 -0.13453 -0.13160 0.04513 0.07626 0.08354 0.08596 0.11288 0.11556 0.13890 0.14435 0.14503 0.14967 0.15318 0.15669 0.15836 0.16174 0.16783 0.17779 0.18138 0.18447 0.18864 0.18957 0.20054 0.20152 0.20515 0.21141 0.21265 0.21617 0.22138 0.22290 0.22358 0.22855 0.23388 0.23525 0.23579 0.23934 0.24195 0.24320 0.24823 0.24871 0.25121 0.25613 0.25747 0.26273 0.26829 0.27037 0.27244 0.27541 0.27738 0.27940 0.28537 0.28586 0.29257 0.29350 0.29927 0.30575 0.31025 0.31635 0.31700 0.31945 0.32503 0.32664 0.33480 0.34158 0.34253 0.35458 0.35898 0.36097 0.36368 0.37355 0.37866 0.39066 0.39075 0.39536 0.39907 0.40181 0.40429 0.40437 0.40874 0.41207 0.41336 0.42089 0.42273 0.42952 0.43000 0.43275 0.43498 0.43715 0.44730 0.45244 0.45434 0.45573 0.45903 0.46297 0.46507 0.46667 0.47560 0.47661 0.48030 0.48393 0.48590 0.48858 0.49247 0.49731 0.49808 0.50466 0.50784 0.50956 0.51451 0.51682 0.51887 0.52492 0.52673 0.52916 0.53294 0.53336 0.53569 0.53946 0.54104 0.54471 0.54656 0.55401 0.55448 0.56135 0.56782 0.57167 0.57183 0.57387 0.58038 0.59713 0.60468 0.61099 0.61462 0.61845 0.61883 0.62094 0.62927 0.63790 0.63941 0.65154 0.65860 0.66010 0.66081 0.67346 0.67387 0.67820 0.68105 0.68671 0.68985 0.69060 0.70269 0.70286 0.70725 0.71078 0.71193 0.71292 0.72142 0.72172 0.72556 0.72730 0.73489 0.73780 0.74323 0.74681 0.75935 0.76737 0.77618 0.77997 0.78255 0.78861 0.79123 0.79190 0.79603 0.80572 0.80809 0.81182 0.81973 0.82707 0.82938 0.83782 0.84380 0.85154 0.85578 0.85945 0.86425 0.87371 0.87566 0.88706 0.89361 0.89617 0.90056 0.90328 0.91525 0.91840 0.92351 0.92617 0.93868 0.93956 0.94917 0.95972 0.96957 0.97539 0.97712 0.98222 0.99464 1.00139 1.00501 1.01510 1.02549 1.03251 1.04400 1.04751 1.04951 1.06895 1.07037 1.07364 1.08632 1.08660 1.09737 1.10316 1.12120 1.12311 1.12819 1.13224 1.14044 1.15148 1.15169 1.15560 1.16184 1.16517 1.16799 1.17691 1.17976 1.18933 1.19744 1.20105 1.20154 1.20816 1.22304 1.22464 1.22509 1.22845 1.22925 1.23397 1.24042 1.24614 1.25125 1.25847 1.26430 1.26869 1.26983 1.27586 1.27885 1.28392 1.28609 1.28809 1.29179 1.29915 1.30289 1.30345 1.30728 1.31055 1.31240 1.31461 1.31990 1.32747 1.33136 1.33891 1.34597 1.34752 1.34819 1.35199 1.35852 1.36313 1.36393 1.36542 1.37235 1.37896 1.38025 1.38245 1.38311 1.38694 1.39479 1.39550 1.40101 1.40122 1.40901 1.41188 1.41640 1.41678 1.42979 1.43044 1.43224 1.43281 1.44330 1.44945 1.45203 1.45632 1.45680 1.46213 1.46681 1.47059 1.47659 1.48084 1.49003 1.49310 1.49436 1.49703 1.50171 1.50261 1.50720 1.50950 1.51911 1.52110 1.52168 1.52637 1.52698 1.53077 1.53716 1.54041 1.54125 1.54645 1.54738 1.55091 1.55178 1.55598 1.55965 1.56527 1.57600 1.57906 1.58826 1.58933 1.59263 1.59434 1.60267 1.60754 1.61157 1.61176 1.61616 1.62248 1.62620 1.63246 1.63418 1.64059 1.64258 1.64641 1.65767 1.66236 1.66569 1.68522 1.68585 1.69174 1.69411 1.69458 1.70772 1.71179 1.71819 1.72096 1.72312 1.74586 1.74718 1.75280 1.75487 1.76634 1.77033 1.77424 1.77580 1.78463 1.79199 1.79660 1.80243 1.80540 1.81379 1.82515 1.83371 1.83488 1.84462 1.84612 1.85690 1.86454 1.86477 1.87508 1.87639 1.89406 1.89973 1.90004 1.90252 1.91340 1.91384 1.92151 1.92692 1.92821 1.93901 1.94328 1.94800 1.95365 1.95999 1.96023 1.96863 1.97188 1.97835 1.98107 1.98744 2.00238 2.00526 2.00557 2.01787 2.02090 2.03157 2.03502 2.05095 2.05158 2.06240 2.06724 2.07052 2.07313 2.08880 2.09146 2.09540 2.10177 2.10852 2.10926 2.11486 2.12250 2.13111 2.13284 2.13451 2.13959 2.14334 2.14933 2.15529 2.15993 2.16586 2.17032 2.17058 2.18283 2.19136 2.20827 2.20861 2.21937 2.22805 2.23748 2.25198 2.25994 2.26495 2.27299 2.27583 2.28438 2.28543 2.29167 2.29999 2.30786 2.31175 2.32442 2.32586 2.32883 2.34550 2.34836 2.35298 2.35336 2.36053 2.36764 2.37241 2.38806 2.39288 2.39919 2.40299 2.41331 2.42539 2.43025 2.43633 2.44388 2.45528 2.45798 2.47511 2.47653 2.48620 2.49991 2.50453 2.52100 2.53565 2.53873 2.54544 2.55060 2.56173 2.56366 2.58959 2.59155 2.59886 2.60460 2.61418 2.62269 2.63015 2.63942 2.65022 2.65859 2.67831 2.67984 2.69283 2.70195 2.70434 2.71233 2.71352 2.72233 2.73884 2.74313 2.75291 2.75361 2.76058 2.77960 2.79456 2.79943 2.82099 2.82370 2.83010 2.84661 2.87369 2.87743 2.89252 2.90402 2.90518 2.90876 2.93629 2.93808 2.95059 2.95420 2.97578 2.98571 2.98996 2.99282 3.00438 3.01150 3.01234 3.02824 3.04294 3.05011 3.06865 3.07881 3.08442 3.10996 3.11508 3.11518 3.13324 3.16228 3.16315 3.17794 3.19491 3.20463 3.20533 3.21943 3.22038 3.23628 3.24113 3.25421 3.26254 3.26747 3.28455 3.28737 3.29177 3.30026 3.30924 3.31808 3.33871 3.34056 3.35438 3.36866 3.38109 3.38675 3.39994 3.40307 3.40656 3.41015 3.41633 3.42657 3.42783 3.43046 3.43771 3.44304 3.44896 3.45436 3.45696 3.46661 3.47375 3.47553 3.47753 3.48202 3.48827 3.48908 3.49941 3.50184 3.50756 3.50908 3.51486 3.51948 3.52262 3.52412 3.53119 3.53407 3.53719 3.54316 3.54486 3.54618 3.55078 3.55162 3.56786 3.57422 3.57844 3.58104 3.59280 3.59479 3.60229 3.60371 3.60856 3.61198 3.61570 3.61976 3.62432 3.63558 3.63701 3.64941 3.65285 3.65676 3.65754 3.66602 3.66769 3.67126 3.67588 3.67596 3.67801 3.68905 3.69167 3.69308 3.70387 3.70453 3.70837 3.71331 3.71480 3.71824 3.72010 3.72135 3.72564 3.73071 3.73095 3.73213 3.73441 3.73698 3.74044 3.74423 3.74794 3.74955 3.75398 3.75739 3.75914 3.76221 3.76901 3.77149 3.77538 3.78056 3.78376 3.78619 3.79483 3.79691 3.79926 3.80083 3.80716 3.81045 3.81522 3.81665 3.83522 3.83805 3.84224 3.84637 3.85284 3.85808 3.86140 3.86528 3.86997 3.87649 3.87773 3.88593 3.88780 3.88786 3.89373 3.89520 3.90185 3.91432 3.92039 3.92427 3.92883 3.92908 3.93382 3.93532 3.94216 3.95180 3.95347 3.96198 3.96833 3.97053 3.98254 3.98280 3.99399 3.99794 4.00218 4.00618 4.00813 4.01684 4.02126 4.02237 4.02935 4.03474 4.04129 4.04424 4.04460 4.05450 4.06163 4.06772 4.07432 4.08571 4.08681 4.08701 4.09296 4.09987 4.10024 4.10910 4.11828 4.12119 4.12826 4.12829 4.13837 4.13856 4.15271 4.16336 4.16511 4.17201 4.17840 4.17997 4.17999 4.19193 4.19311 4.19506 4.21079 4.21352 4.21575 4.22107 4.22137 4.22662 4.23573 4.24490 4.24501 4.24731 4.24762 4.25521 4.26124 4.26266 4.26742 4.26883 4.27462 4.27617 4.28311 4.28967 4.29206 4.29707 4.29710 4.30697 4.30700 4.31568 4.31608 4.31919 4.32081 4.33455 4.33909 4.34013 4.34025 4.34498 4.34743 4.35528 4.36328 4.37067 4.38089 4.38435 4.39918 4.40234 4.41541 4.41906 4.42315 4.42558 4.43780 4.44377 4.45041 4.46135 4.46577 4.47508 4.47934 4.49741 4.50000 4.51782 4.52338 4.52411 4.52524 4.52960 4.53807 4.54504 4.55167 4.55704 4.56210 4.56599 4.57967 4.58021 4.58111 4.58574 4.59235 4.59999 4.60245 4.60603 4.61534 4.61616 4.63009 4.63456 4.63934 4.64146 4.64228 4.65924 4.65989 4.67414 4.67499 4.68172 4.69118 4.69809 4.69875 4.71564 4.73305 4.74198 4.75414 4.76388 4.76434 4.76603 4.76962 4.78003 4.78403 4.79856 4.79883 4.80407 4.81252 4.81760 4.82002 4.82491 4.83671 4.84377 4.84961 4.85097 4.85647 4.87022 4.87800 4.88309 4.88885 4.89676 4.90227 4.91587 4.91674 4.93104 4.93270 4.95857 4.97643 4.99016 4.99398 5.01256 5.01272 5.01398 5.02639 5.04471 5.04749 5.04802 5.06175 5.07247 5.07549 5.08246 5.09254 5.09778 5.10213 5.10897 5.12976 5.14175 5.14467 5.15067 5.15422 5.15737 5.16229 5.16575 5.19016 5.19751 5.20285 5.23362 5.24187 5.25168 5.25471 5.26449 5.27048 5.27099 5.28534 5.29574 5.30551 5.31623 5.32615 5.33015 5.33673 5.34733 5.35168 5.35951 5.37080 5.37245 5.40373 5.40972 5.40993 5.42157 5.42461 5.43917 5.44293 5.44946 5.45632 5.47698 5.48341 5.48874 5.49368 5.49533 5.51710 5.52178 5.53697 5.53999 5.54537 5.55008 5.55240 5.55925 5.57261 5.60102 5.61291 5.62192 5.62202 5.64246 5.64581 5.65942 5.67606 5.68227 5.69244 5.72241 5.72423 5.73063 5.73459 5.75421 5.76930 5.77782 5.78412 5.80056 5.80550 5.81516 5.82582 5.83777 5.83932 5.86150 5.86772 5.87874 5.88307 5.88884 5.89673 5.91063 5.91401 5.93904 5.94369 5.95443 5.98574 5.99210 6.01051 6.01451 6.03080 6.05214 6.05981 6.07046 6.07324 6.10115 6.12282 6.12476 6.15687 6.16536 6.18074 6.19730 6.21691 6.21857 6.25176 6.25355 6.26699 6.28359 6.31290 6.32879 6.33454 6.35780 6.36137 6.36885 6.37167 6.39958 6.41125 6.46487 6.47481 6.49097 6.51899 6.53554 6.56561 6.59499 6.63069 6.64234 6.65403 6.67210 6.68922 6.72734 6.74314 6.75155 6.76596 6.78507 6.80552 6.82424 6.89108 6.90264 6.94601 7.00400 7.03588 7.12679 7.19750 7.26138 7.31492 7.34576 7.39436 7.40944 7.45690 7.46600 7.49258 7.50898 7.53815 7.60820 7.61083 7.67439 7.70263 7.76384 7.79330 7.81355 7.84934 7.97746 8.25993 8.32890 8.37151 8.42086 8.45246 8.46766 8.59418 8.63489 8.77340 8.83962 8.95585 9.02464 9.09841 9.12855 9.16027 9.18573 9.21756 9.22439 9.28500 9.28701 9.32896 9.37101 9.37301 9.92880 10.18281 10.33757 10.50227 10.73189 10.74512 10.82270 10.84225 10.84541 10.84931 10.85490 10.85780 10.86765 10.86823 10.87098 10.88132 10.88400 10.88928 10.89031 10.89359 10.89873 10.90077 10.90506 10.90562 11.08108 11.10046 11.11008 11.12124 11.13266 11.13369 11.14076 11.14317 11.16306 11.16910 11.18565 11.20668 11.22457 11.23676 11.24011 11.25917 11.27085 11.30272 11.30754 11.33920 11.47710 11.52720 11.55951 11.56182 11.57905 11.60419 11.61341 11.61404 11.64216 11.64750 11.64958 11.81595 12.02187 12.14336 12.18333 12.37657 12.71773 12.77510 13.26725 13.64004 13.86913 13.92254 14.88128 16.31789 16.53116 20.40357 20.49752 20.58506 20.64998 20.66666 20.69246 20.72792 20.75813 20.84845 20.96956 29.32672 29.35543 29.40582 29.41777 29.47178 29.47364 29.53556 29.55435 29.56049 41.82937 41.84372 41.85089 41.85400 41.85967 41.86238 41.86521 41.86654 41.86986 41.86990 41.87065 41.87176 41.87509 41.87577 41.88223 41.88317 41.88614 41.88730 41.97613 41.98998 42.01431 42.03216 42.03244 42.03525 42.05714 42.06788 42.06832 48.98282 98.78551 98.80716 98.86006 98.87188 98.91864 98.92425 98.98694 99.00655 99.01192 103.34019 103.35048 103.48922 103.57946 103.59219 103.59794 103.65081 103.67676 103.78314 103.87521 254.13247 526.25245 526.29371 526.38009 526.38861 526.47666 526.48861 526.57722 526.61707 526.62120 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 B B B B B B B B B B Cl Cl Cl Cl Cl Cl Cl Cl Cl O H H -0.048476 0.228907 0.175444 0.169402 0.169402 0.313582 0.156527 0.313582 0.156527 0.086186 -0.314591 -0.308083 -0.311704 -0.311704 -0.270125 -0.355685 -0.355685 -0.270837 -0.308083 -0.434214 0.259813 0.259813 -1.00000 1-A'. 2.52246577e+00 -3.61801912e-01 1.42108547e-14 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.4115 -0.9196 0.0000 6.4771 -185.6758 -217.5463 -207.5827 -3.3580 -0.0000 -0.0000 17.9258 -13.9448 -3.9811 -3.3580 -0.0000 -0.0000 83.2857 -5.7962 0.0000 -3.0625 -3.4090 0.0000 4.3932 -6.9248 0.0000 -0.0000 -2812.5785 -4060.2261 -3331.3431 -21.9954 0.0000 -41.7558 0.0000 -0.0000 -0.0000 -1187.0354 -1055.3121 -1203.7545 0.0000 0.0000 -10.0325 (A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A') (A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A') (A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A") (A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(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' -4467.9710389 4.141E-11 1.301E-7 13.3274026,-10.3675721,-2.9598305,-2.496638,0.,0. CS [SG(B4Cl3O1),X(B6Cl6H2)] 2.5224646 -0.3618101 0. 0.000000181 -0.000000018 0.000000000 0.000000044 -0.000000108 -0.000000000 0.000000108 0.000000137 -0.000000000 0.000000077 0.000000012 -0.000000000 0.000000077 0.000000012 0.000000000 -0.000000093 -0.000000039 -0.000000001 -0.000000050 0.000000138 -0.000000000 -0.000000093 -0.000000039 0.000000001 -0.000000050 0.000000138 0.000000000 -0.000000177 0.000000075 -0.000000000 0.000000213 0.000000283 -0.000000000 0.000000136 -0.000000008 -0.000000000 -0.000000083 0.000000268 -0.000000000 -0.000000083 0.000000268 0.000000000 -0.000000351 0.000000112 -0.000000000 -0.000000171 -0.000000165 0.000000000 -0.000000171 -0.000000165 -0.000000000 0.000000353 -0.000000064 -0.000000000 0.000000136 -0.000000008 0.000000000 0.000000037 -0.000000261 -0.000000000 -0.000000019 -0.000000282 -0.000000000 -0.000000019 -0.000000282 0.000000000 443.1863999999999 AuxInfo=1/0/N:10,1,7,9,3,6,8,4,5,2,15,18,13,14,11,17,16,12,19,20/E:(3,4)(6,7)(8,9)(13,14)(16,17)(18,19)/CRV:1.5,2.5,3.6,4.6,5.6,6.6,7.6,8.6,9.6,10.6,20.3/rA:22B5B6B6B6B6B6B6B6B6B5ClClClClClClClClClO3HH/rB:s1;s1;s1s2s3;s1s2s3;s2s4;s3s4s6;s2s5s6;s3s5s7s8;s6s7s8s9;s3;s4;s7;s9;s10;s8;s6;s1;s5;s2;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CLARA23 HU716XARE 2a-[B10Cl9-H2O](1-) AS64L-G16RevC.01 34 CS[SG(B4Cl3O),X(B6Cl6H2)] RB3LYP def2QZVPP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/def2QZVPP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 443.1863999999999 AuxInfo=1/0/N:10,1,7,9,3,6,8,4,5,2,15,18,13,14,11,17,16,12,19,20/E:(3,4)(6,7)(8,9)(13,14)(16,17)(18,19)/CRV:1.5,2.5,3.6,4.6,5.6,6.6,7.6,8.6,9.6,10.6,20.3/rA:22B5B6B6B6B6B6B6B6B6B5ClClClClClClClClClO3HH/rB:s1;s1;s1s2s3;s1s2s3;s2s4;s3s4s6;s2s5s6;s3s5s7s8;s6s7s8s9;s3;s4;s7;s9;s10;s8;s6;s1;s5;s2;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;; 2a-[B10Cl9-H2O](1-) Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 11 11 11 11 11 11 11 11 11 35 35 35 35 35 35 35 35 35 16 1 1 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 1.0078250 1.0078250 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 0 1 1 2.7500000 2.7500000 2.7500000 2.7500000 2.7500000 2.7500000 2.7500000 2.7500000 2.7500000 2.7500000 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 5.6000000 1.0000000 1.0000000 (Enter /nfs/user/rt213gahi/Software/g16/linux64load_C01_GeForce/l101.exe) Structure from the checkpoint file: "/nfs/user/hu716xare/g16/chk/2a-B10Cl9H2O_QZ.chk" 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 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 20 20 2 3 4 5 18 4 5 6 8 20 4 5 7 9 11 6 7 12 8 9 19 7 8 10 17 9 10 13 9 10 16 10 14 15 21 22 1.6516 1.6912 1.6977 1.6977 1.7814 1.8063 1.8063 1.781 1.781 1.5349 1.8348 1.8348 1.8422 1.8422 1.7892 1.824 1.8321 1.7942 1.824 1.8321 1.7942 1.8217 1.8171 1.6729 1.826 1.8481 1.6979 1.7893 1.8217 1.6729 1.826 1.6979 1.7893 1.7808 0.9895 0.9895 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 4 4 5 1 1 1 4 4 4 5 5 6 8 1 1 1 4 4 4 5 5 7 9 1 1 1 2 2 2 3 3 6 7 1 1 1 2 2 2 3 3 8 9 2 2 2 4 4 4 7 7 8 10 3 3 3 4 4 4 6 6 9 10 2 2 2 5 5 5 6 6 9 10 3 3 3 5 5 5 7 7 8 10 6 6 7 7 8 9 2 2 21 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 20 20 20 3 18 18 5 18 18 6 8 20 5 8 20 6 20 20 20 7 9 11 5 9 11 7 11 11 11 6 7 12 3 7 12 6 12 12 12 8 9 19 3 9 19 8 19 19 19 7 10 17 8 10 17 8 17 17 17 6 10 13 9 10 13 9 13 13 13 9 10 16 6 10 16 9 16 16 16 8 10 14 7 10 14 8 14 14 14 9 15 8 15 15 15 21 22 22 98.2788 130.6171 131.1041 100.9927 129.5016 129.5016 115.3265 115.3265 126.0718 92.9699 104.8834 132.1168 104.8834 132.1168 110.5631 110.5631 112.1107 112.1107 119.6176 91.1135 102.2809 130.9188 102.2809 130.9188 119.4154 119.4154 110.8804 112.3025 120.1901 87.9522 100.0202 131.6626 101.2923 133.6315 118.7365 120.297 110.8804 112.3025 120.1901 87.9522 100.0202 131.6626 101.2923 133.6315 118.7365 120.297 101.3771 111.6191 111.2762 102.7122 113.5818 117.5376 90.4865 139.8095 125.9737 124.5657 101.0941 111.7939 119.6402 102.1598 111.971 119.1398 89.5135 132.0536 131.4081 120.0192 101.3771 111.6191 111.2762 102.7122 113.5818 117.5376 90.4865 125.9737 139.8095 124.5657 101.0941 111.7939 119.6402 102.1598 111.971 119.1398 89.5135 131.4081 132.0536 120.0192 100.0936 129.8546 100.0936 130.0513 129.8546 130.0513 103.9765 103.9765 104.9516 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 18 18 18 2 2 2 18 18 18 5 5 5 18 18 18 4 4 4 18 18 18 5 5 5 8 8 8 20 20 20 4 4 4 6 6 6 20 20 20 1 1 1 5 5 5 20 20 20 1 1 1 4 4 4 20 20 20 1 1 4 4 5 5 6 6 8 8 5 5 5 9 9 9 11 11 11 4 4 4 7 7 7 11 11 11 1 1 1 5 5 5 11 11 11 1 1 1 4 4 4 11 11 11 1 1 1 3 3 3 12 12 12 1 1 1 2 2 2 12 12 12 1 1 1 3 3 3 19 19 19 1 1 1 2 2 2 19 19 19 2 2 2 8 8 8 17 17 17 4 4 4 7 7 7 17 17 17 2 2 4 4 17 17 4 4 4 6 6 6 13 13 13 3 3 4 4 13 13 2 2 2 6 6 6 16 16 16 2 2 5 5 16 16 3 3 5 5 14 14 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 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 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 9 9 9 9 9 9 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 20 20 20 20 20 20 20 20 20 20 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 6 8 20 6 8 20 7 9 11 7 9 11 6 7 12 6 7 12 8 9 19 8 9 19 3 7 12 3 7 12 3 7 12 3 9 19 3 9 19 3 9 19 7 10 17 7 10 17 7 10 17 9 10 16 9 10 16 9 10 16 21 22 21 22 21 22 21 22 21 22 2 6 12 2 6 12 2 6 12 2 8 19 2 8 19 2 8 19 6 10 13 6 10 13 6 10 13 8 10 14 8 10 14 8 10 14 8 10 17 8 10 17 8 10 17 9 10 13 9 10 13 9 10 13 6 10 16 6 10 16 6 10 16 7 10 14 7 10 14 7 10 14 3 9 13 3 9 13 3 9 13 5 9 16 5 9 16 5 9 16 9 15 9 15 9 15 5 8 14 5 8 14 5 8 14 8 15 8 15 8 15 3 7 14 3 7 14 3 7 14 7 15 7 15 7 15 6 15 6 15 6 15 -34.3594 34.3594 180.0 145.6406 -145.6406 0.0 32.7795 -32.7795 180.0 -147.2205 147.2205 0.0 33.5978 -31.1932 178.4091 -145.7169 149.4921 -0.9056 -33.5978 31.1932 -178.4091 145.7169 -149.4921 0.9056 0.8453 60.2146 -152.3316 -60.0311 -0.6618 146.792 163.0632 -137.5675 9.8863 -0.8453 -60.2146 152.3316 60.0311 0.6618 -146.792 -163.0632 137.5675 -9.8863 22.5756 82.4093 -133.5684 -39.3527 20.4809 164.5032 173.4175 -126.7489 17.2734 -22.5756 -82.4093 133.5684 39.3527 -20.4809 -164.5032 -173.4175 126.7489 -17.2734 125.1854 -125.1854 47.3241 156.9534 -156.9534 -47.3241 -21.8001 87.8291 -87.8291 21.8001 -0.8312 -58.394 151.4099 58.4271 0.8643 -149.3318 -152.9371 149.5001 -0.6959 0.8312 58.394 -151.4099 -58.4271 -0.8643 149.3318 152.9371 -149.5001 0.6959 -20.73 -79.0404 133.0259 38.8157 -19.4948 -167.4285 -168.0241 133.6654 -14.2682 20.73 79.0404 -133.0259 -38.8157 19.4948 167.4285 168.0241 -133.6654 14.2682 -21.1526 -80.5535 121.6666 37.6856 -21.7154 -179.4952 -166.5368 134.0622 -23.7176 19.6959 78.806 -133.7827 -37.6834 21.4267 168.838 170.0582 -130.8317 16.5796 21.1526 80.5535 -121.6666 -37.6856 21.7154 179.4952 166.5368 -134.0622 23.7176 -19.6959 -78.806 133.7827 37.6834 -21.4267 -168.838 -170.0582 130.8317 -16.5796 -0.3909 58.7568 -149.2189 -59.1477 0.0 152.0243 143.8768 -156.9755 -4.9512 0.0 -59.6367 138.5362 59.6367 0.0 -161.8271 -138.5362 161.8271 0.0 -32.586 147.1933 33.1087 -147.112 -170.9207 8.8587 0.0 59.0047 -148.6671 -59.0047 0.0 152.3282 148.6671 -152.3282 0.0 31.7696 -148.4517 -33.343 146.4357 179.5668 -0.6545 0.3909 -58.7568 149.2189 59.1477 0.0 -152.0243 -143.8768 156.9755 4.9512 32.586 -147.1933 -33.1087 147.112 170.9207 -8.8587 -31.7696 148.4517 33.343 -146.4357 -179.5668 0.6545 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00290 0.00636 0.00789 0.00860 0.00919 0.00955 0.01022 0.01030 0.01161 0.01186 0.01210 0.01272 0.01310 0.01385 0.01514 0.01534 0.01569 0.01631 0.01684 0.01756 0.01791 0.01915 0.02076 0.02274 0.02429 0.02452 0.02600 0.02669 0.03115 0.04196 0.04370 0.04629 0.04698 0.04721 0.05363 0.05668 0.06144 0.06657 0.07021 0.07639 0.08037 0.08369 0.08561 0.09297 0.10631 0.10863 0.12964 0.13544 0.18244 0.18318 0.20229 0.20518 0.20751 0.20778 0.21113 0.21409 0.21763 0.22077 0.40476 0.42169 Angle between quadratic step and forces= 90.00 degrees. 1 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 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 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 3.12110 3.19596 3.20825 3.20825 3.36645 3.41348 3.41348 3.36567 3.36567 2.90058 3.46727 3.46727 3.48129 3.48129 3.38116 3.44682 3.46208 3.39060 3.44682 3.46208 3.39060 3.44258 3.43390 3.16129 3.45062 3.49237 3.20854 3.38125 3.44258 3.16129 3.45062 3.20854 3.38125 3.36525 1.86981 1.86981 1.71529 2.27970 2.28820 1.76266 2.26023 2.26023 2.01283 2.01283 2.20037 1.62263 1.83056 2.30587 1.83056 2.30587 1.92969 1.92969 1.95670 1.95670 2.08772 1.59023 1.78514 2.28496 1.78514 2.28496 2.08419 2.08419 1.93523 1.96005 2.09771 1.53505 1.74568 2.29795 1.76788 2.33231 2.07234 2.09958 1.93523 1.96005 2.09771 1.53505 1.74568 2.29795 1.76788 2.33231 2.07234 2.09958 1.76936 1.94812 1.94214 1.79267 1.98238 2.05142 1.57929 2.44014 2.19866 2.17408 1.76442 1.95117 2.08811 1.78303 1.95426 2.07938 1.56230 2.30477 2.29350 2.09473 1.76936 1.94812 1.94214 1.79267 1.98238 2.05142 1.57929 2.19866 2.44014 2.17408 1.76442 1.95117 2.08811 1.78303 1.95426 2.07938 1.56230 2.29350 2.30477 2.09473 1.74696 2.26639 1.74696 2.26982 2.26639 2.26982 1.81473 1.81473 1.83175 -0.59968 0.59968 3.14159 2.54191 -2.54191 0.00000 0.57211 -0.57211 3.14159 -2.56948 2.56948 0.00000 0.58639 -0.54442 3.11383 -2.54324 2.60913 -0.01581 -0.58639 0.54442 -3.11383 2.54324 -2.60913 0.01581 0.01475 1.05094 -2.65869 -1.04774 -0.01155 2.56200 2.84599 -2.40101 0.17255 -0.01475 -1.05094 2.65869 1.04774 0.01155 -2.56200 -2.84599 2.40101 -0.17255 0.39402 1.43831 -2.33121 -0.68683 0.35746 2.87112 3.02671 -2.21219 0.30148 -0.39402 -1.43831 2.33121 0.68683 -0.35746 -2.87112 -3.02671 2.21219 -0.30148 2.18490 -2.18490 0.82596 2.73935 -2.73935 -0.82596 -0.38048 1.53291 -1.53291 0.38048 -0.01451 -1.01917 2.64260 1.01974 0.01508 -2.60633 -2.66926 2.60927 -0.01215 0.01451 1.01917 -2.64260 -1.01974 -0.01508 2.60633 2.66926 -2.60927 0.01215 -0.36181 -1.37952 2.32174 0.67746 -0.34025 -2.92218 -2.93257 2.33290 -0.24903 0.36181 1.37952 -2.32174 -0.67746 0.34025 2.92218 2.93257 -2.33290 0.24903 -0.36918 -1.40592 2.12348 0.65774 -0.37901 -3.13278 -2.90662 2.33983 -0.41395 0.34376 1.37542 -2.33495 -0.65770 0.37397 2.94678 2.96807 -2.28344 0.28937 0.36918 1.40592 -2.12348 -0.65774 0.37901 3.13278 2.90662 -2.33983 0.41395 -0.34376 -1.37542 2.33495 0.65770 -0.37397 -2.94678 -2.96807 2.28344 -0.28937 -0.00682 1.02550 -2.60436 -1.03232 0.00000 2.65332 2.51112 -2.73974 -0.08641 -0.00000 -1.04086 2.41791 1.04086 -0.00000 -2.82442 -2.41791 2.82442 0.00000 -0.56873 2.56901 0.57786 -2.56759 -2.98313 0.15461 0.00000 1.02983 -2.59473 -1.02983 -0.00000 2.65863 2.59473 -2.65863 -0.00000 0.55448 -2.59097 -0.58194 2.55579 3.13403 -0.01142 0.00682 -1.02550 2.60436 1.03232 0.00000 -2.65332 -2.51112 2.73974 0.08641 0.56873 -2.56901 -0.57786 2.56759 2.98313 -0.15461 -0.55448 2.59097 0.58194 -2.55579 -3.13403 0.01142 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 3.12110 3.19596 3.20825 3.20825 3.36645 3.41348 3.41348 3.36567 3.36567 2.90058 3.46727 3.46727 3.48129 3.48129 3.38116 3.44682 3.46208 3.39060 3.44682 3.46208 3.39060 3.44258 3.43390 3.16129 3.45062 3.49237 3.20854 3.38125 3.44258 3.16129 3.45062 3.20854 3.38125 3.36525 1.86981 1.86981 1.71529 2.27970 2.28820 1.76266 2.26023 2.26023 2.01283 2.01283 2.20037 1.62263 1.83056 2.30587 1.83056 2.30587 1.92969 1.92969 1.95670 1.95670 2.08772 1.59023 1.78514 2.28496 1.78514 2.28496 2.08419 2.08419 1.93523 1.96005 2.09771 1.53505 1.74568 2.29795 1.76788 2.33231 2.07234 2.09958 1.93523 1.96005 2.09771 1.53505 1.74568 2.29795 1.76788 2.33231 2.07234 2.09958 1.76936 1.94812 1.94214 1.79267 1.98238 2.05142 1.57929 2.44014 2.19866 2.17408 1.76442 1.95117 2.08811 1.78303 1.95426 2.07938 1.56230 2.30477 2.29350 2.09473 1.76936 1.94812 1.94214 1.79267 1.98238 2.05142 1.57929 2.19866 2.44014 2.17408 1.76442 1.95117 2.08811 1.78303 1.95426 2.07938 1.56230 2.29350 2.30477 2.09473 1.74696 2.26639 1.74696 2.26982 2.26639 2.26982 1.81473 1.81473 1.83175 -0.59968 0.59968 3.14159 2.54191 -2.54191 0.00000 0.57211 -0.57211 3.14159 -2.56948 2.56948 0.00000 0.58639 -0.54442 3.11383 -2.54324 2.60913 -0.01581 -0.58639 0.54442 -3.11383 2.54324 -2.60913 0.01581 0.01475 1.05094 -2.65869 -1.04774 -0.01155 2.56200 2.84599 -2.40101 0.17255 -0.01475 -1.05094 2.65869 1.04774 0.01155 -2.56200 -2.84599 2.40101 -0.17255 0.39402 1.43831 -2.33121 -0.68683 0.35746 2.87112 3.02671 -2.21219 0.30148 -0.39402 -1.43831 2.33121 0.68683 -0.35746 -2.87112 -3.02671 2.21219 -0.30148 2.18490 -2.18490 0.82596 2.73935 -2.73935 -0.82596 -0.38048 1.53291 -1.53291 0.38048 -0.01451 -1.01917 2.64260 1.01974 0.01508 -2.60633 -2.66926 2.60927 -0.01215 0.01451 1.01917 -2.64260 -1.01974 -0.01508 2.60633 2.66926 -2.60927 0.01215 -0.36181 -1.37952 2.32174 0.67746 -0.34025 -2.92218 -2.93257 2.33290 -0.24903 0.36181 1.37952 -2.32174 -0.67746 0.34025 2.92218 2.93257 -2.33290 0.24903 -0.36918 -1.40592 2.12348 0.65774 -0.37901 -3.13278 -2.90662 2.33983 -0.41395 0.34376 1.37542 -2.33495 -0.65770 0.37397 2.94678 2.96807 -2.28344 0.28937 0.36918 1.40592 -2.12348 -0.65774 0.37901 3.13278 2.90662 -2.33983 0.41395 -0.34376 -1.37542 2.33495 0.65770 -0.37397 -2.94678 -2.96807 2.28344 -0.28937 -0.00682 1.02550 -2.60436 -1.03232 0.00000 2.65332 2.51112 -2.73974 -0.08641 0.00000 -1.04086 2.41791 1.04086 0.00000 -2.82442 -2.41791 2.82442 0.00000 -0.56873 2.56901 0.57786 -2.56759 -2.98313 0.15461 0.00000 1.02983 -2.59473 -1.02983 0.00000 2.65863 2.59473 -2.65863 0.00000 0.55448 -2.59097 -0.58194 2.55579 3.13403 -0.01142 0.00682 -1.02550 2.60436 1.03232 0.00000 -2.65332 -2.51112 2.73974 0.08641 0.56873 -2.56901 -0.57786 2.56759 2.98313 -0.15461 -0.55448 2.59097 0.58194 -2.55579 -3.13403 0.01142 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000000 0.000000 0.000002 0.000001 0.000006 0.000004 YES YES YES YES -3.469333e-17 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 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 20 20 2 3 4 5 18 4 5 6 8 20 4 5 7 9 11 6 7 12 8 9 19 7 8 10 17 9 10 13 9 10 16 10 14 15 21 22 1.6516 1.6912 1.6977 1.6977 1.7814 1.8063 1.8063 1.781 1.781 1.5349 1.8348 1.8348 1.8422 1.8422 1.7892 1.824 1.8321 1.7942 1.824 1.8321 1.7942 1.8217 1.8171 1.6729 1.826 1.8481 1.6979 1.7893 1.8217 1.6729 1.826 1.6979 1.7893 1.7808 0.9895 0.9895 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 4 4 5 1 1 1 4 4 4 5 5 6 8 1 1 1 4 4 4 5 5 7 9 1 1 1 2 2 2 3 3 6 7 1 1 1 2 2 2 3 3 8 9 2 2 2 4 4 4 7 7 8 10 3 3 3 4 4 4 6 6 9 10 2 2 2 5 5 5 6 6 9 10 3 3 3 5 5 5 7 7 8 10 6 6 7 7 8 9 2 2 21 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 20 20 20 3 18 18 5 18 18 6 8 20 5 8 20 6 20 20 20 7 9 11 5 9 11 7 11 11 11 6 7 12 3 7 12 6 12 12 12 8 9 19 3 9 19 8 19 19 19 7 10 17 8 10 17 8 17 17 17 6 10 13 9 10 13 9 13 13 13 9 10 16 6 10 16 9 16 16 16 8 10 14 7 10 14 8 14 14 14 9 15 8 15 15 15 21 22 22 98.2788 130.6171 131.1041 100.9927 129.5016 129.5016 115.3265 115.3265 126.0718 92.9699 104.8834 132.1168 104.8834 132.1168 110.5631 110.5631 112.1107 112.1107 119.6176 91.1135 102.2809 130.9188 102.2809 130.9188 119.4154 119.4154 110.8804 112.3025 120.1901 87.9522 100.0202 131.6626 101.2923 133.6315 118.7365 120.297 110.8804 112.3025 120.1901 87.9522 100.0202 131.6626 101.2923 133.6315 118.7365 120.297 101.3771 111.6191 111.2762 102.7122 113.5818 117.5376 90.4865 139.8095 125.9737 124.5657 101.0941 111.7939 119.6402 102.1598 111.971 119.1398 89.5135 132.0536 131.4081 120.0192 101.3771 111.6191 111.2762 102.7122 113.5818 117.5376 90.4865 125.9737 139.8095 124.5657 101.0941 111.7939 119.6402 102.1598 111.971 119.1398 89.5135 131.4081 132.0536 120.0192 100.0936 129.8546 100.0936 130.0513 129.8546 130.0513 103.9765 103.9765 104.9516 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 18 18 18 2 2 2 18 18 18 5 5 5 18 18 18 4 4 4 18 18 18 5 5 5 8 8 8 20 20 20 4 4 4 6 6 6 20 20 20 1 1 1 5 5 5 20 20 20 1 1 1 4 4 4 20 20 20 1 1 4 4 5 5 6 6 8 8 5 5 5 9 9 9 11 11 11 4 4 4 7 7 7 11 11 11 1 1 1 5 5 5 11 11 11 1 1 1 4 4 4 11 11 11 1 1 1 3 3 3 12 12 12 1 1 1 2 2 2 12 12 12 1 1 1 3 3 3 19 19 19 1 1 1 2 2 2 19 19 19 2 2 2 8 8 8 17 17 17 4 4 4 7 7 7 17 17 17 2 2 4 4 17 17 4 4 4 6 6 6 13 13 13 3 3 4 4 13 13 2 2 2 6 6 6 16 16 16 2 2 5 5 16 16 3 3 5 5 14 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 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 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 9 9 9 9 9 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 20 20 20 20 20 20 20 20 20 20 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 6 8 20 6 8 20 7 9 11 7 9 11 6 7 12 6 7 12 8 9 19 8 9 19 3 7 12 3 7 12 3 7 12 3 9 19 3 9 19 3 9 19 7 10 17 7 10 17 7 10 17 9 10 16 9 10 16 9 10 16 21 22 21 22 21 22 21 22 21 22 2 6 12 2 6 12 2 6 12 2 8 19 2 8 19 2 8 19 6 10 13 6 10 13 6 10 13 8 10 14 8 10 14 8 10 14 8 10 17 8 10 17 8 10 17 9 10 13 9 10 13 9 10 13 6 10 16 6 10 16 6 10 16 7 10 14 7 10 14 7 10 14 3 9 13 3 9 13 3 9 13 5 9 16 5 9 16 5 9 16 9 15 9 15 9 15 5 8 14 5 8 14 5 8 14 8 15 8 15 8 15 3 7 14 3 7 14 3 7 14 7 15 7 15 7 15 6 15 6 15 6 -34.3594 34.3594 180.0 145.6406 -145.6406 0.0 32.7795 -32.7795 180.0 -147.2205 147.2205 0.0 33.5978 -31.1932 178.4091 -145.7169 149.4921 -0.9056 -33.5978 31.1932 -178.4091 145.7169 -149.4921 0.9056 0.8453 60.2146 -152.3316 -60.0311 -0.6618 146.792 163.0632 -137.5675 9.8863 -0.8453 -60.2146 152.3316 60.0311 0.6618 -146.792 -163.0632 137.5675 -9.8863 22.5756 82.4093 -133.5684 -39.3527 20.4809 164.5032 173.4175 -126.7489 17.2734 -22.5756 -82.4093 133.5684 39.3527 -20.4809 -164.5032 -173.4175 126.7489 -17.2734 125.1854 -125.1854 47.3241 156.9534 -156.9534 -47.3241 -21.8001 87.8291 -87.8291 21.8001 -0.8312 -58.394 151.4099 58.4271 0.8643 -149.3318 -152.9371 149.5001 -0.6959 0.8312 58.394 -151.4099 -58.4271 -0.8643 149.3318 152.9371 -149.5001 0.6959 -20.73 -79.0404 133.0259 38.8157 -19.4948 -167.4285 -168.0241 133.6654 -14.2682 20.73 79.0404 -133.0259 -38.8157 19.4948 167.4285 168.0241 -133.6654 14.2682 -21.1526 -80.5535 121.6666 37.6856 -21.7154 -179.4952 -166.5368 134.0622 -23.7176 19.6959 78.806 -133.7827 -37.6834 21.4267 168.838 170.0582 -130.8317 16.5796 21.1526 80.5535 -121.6666 -37.6856 21.7154 179.4952 166.5368 -134.0622 23.7176 -19.6959 -78.806 133.7827 37.6834 -21.4267 -168.838 -170.0582 130.8317 -16.5796 -0.3909 58.7568 -149.2189 -59.1477 0.0 152.0243 143.8768 -156.9755 -4.9512 0.0 -59.6367 138.5362 59.6367 0.0 -161.8271 -138.5362 161.8271 0.0 -32.586 147.1933 33.1087 -147.112 -170.9207 8.8587 0.0 59.0047 -148.6671 -59.0047 0.0 152.3282 148.6671 -152.3282 0.0 31.7696 -148.4517 -33.343 146.4357 179.5668 -0.6545 0.3909 -58.7568 149.2189 59.1477 0.0 -152.0243 -143.8768 156.9755 4.9512 32.586 -147.1933 -33.1087 147.112 170.9207 -8.8587 -31.7696 148.4517 33.343 -146.4357 -179.5668 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2QZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 923 713 A' A" 734 583 A' A" 1317 2177 1636 107 107 2962.8519554562 22 22 15 2.15e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.1133801749 0.000000 1.651613 0.000000 1.691228 2.528336 0.000000 1.697734 1.806338 1.834799 0.000000 1.697734 1.806338 1.834799 2.619889 0.000000 2.901136 1.781035 2.829140 1.823979 2.843873 0.000000 2.932482 2.787631 1.842221 1.832055 2.863249 1.821734 0.000000 2.901136 1.781035 2.829140 2.843873 1.823979 1.817142 2.583978 0.000000 2.932482 2.787631 1.842221 2.863249 1.832055 2.583978 1.848082 1.821734 0.000000 3.697046 2.857639 2.932433 2.926916 2.926916 1.672884 1.697885 1.672884 1.697885 0.000000 3.008747 4.253217 1.789233 3.296718 3.296718 4.528841 3.135742 4.528841 3.135742 4.420315 0.000000 3.027404 3.284959 3.336000 1.794230 4.347202 3.113361 3.145201 4.535177 4.577364 4.409365 4.245144 0.000000 4.417368 4.490789 3.139367 3.122562 4.559959 3.299537 1.789279 4.306530 3.315296 3.020609 3.626549 3.636302 0.000000 4.417368 4.490789 3.139367 4.559959 3.122562 4.306530 3.315296 3.299537 1.789279 3.020609 3.626549 6.200617 4.215001 0.000000 5.477652 4.523097 4.604717 4.589112 4.589112 3.128593 3.153623 3.128593 3.153623 1.780813 5.877107 5.843269 3.743614 3.743614 0.000000 4.306824 2.977668 4.566268 4.485726 3.121023 3.245677 4.365538 1.825990 3.425660 3.098211 6.215834 6.050799 6.019043 4.418993 3.858861 0.000000 4.306824 2.977668 4.566268 3.121023 4.485726 1.825990 3.425660 3.245677 4.365538 3.098211 6.215834 3.591534 4.418993 6.019043 3.858861 3.962366 0.000000 1.781446 3.119648 3.161527 3.146986 3.146986 4.558759 4.605550 4.558759 4.605550 5.477930 3.752714 3.737409 5.874023 5.874023 7.258197 5.689094 5.689094 0.000000 3.027404 3.284959 3.336000 4.347202 1.794230 4.535177 4.577364 3.113361 3.145201 4.409365 4.245144 5.984569 6.200617 3.636302 5.843269 3.591534 6.050799 3.737409 0.000000 2.840623 1.534923 4.040627 3.055763 3.055763 2.729190 4.187381 2.729190 4.187381 3.972598 5.714184 4.039095 5.820640 5.820640 5.391625 3.031050 3.031050 3.716772 4.039095 0.000000 3.424004 2.017090 4.452394 3.144074 3.741264 2.546934 4.218055 3.055951 4.548903 3.972692 6.159218 3.846613 5.698474 6.252037 5.223775 3.368183 2.264024 4.380789 4.918240 0.989463 0.000000 3.424004 2.017090 4.452394 3.741264 3.144074 3.055951 4.548903 2.546934 4.218055 3.972692 6.159218 4.918240 6.252037 5.698474 5.223775 2.264024 3.368183 4.380789 3.846613 0.989463 1.569479 0.000000 B10Cl9H2O(1-) CS 2 CS 2 CS 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 443.1863999999999 AuxInfo=1/0/N:10,1,7,9,3,6,8,4,5,2,15,18,13,14,11,17,16,12,19,20/E:(3,4)(6,7)(8,9)(13,14)(16,17)(18,19)/CRV:1.5,2.5,3.6,4.6,5.6,6.6,7.6,8.6,9.6,10.6,20.3/rA:22B5B6B6B6B6B6B6B6B6B5ClClClClClClClClClO3HH/rB:s1;s1;s1s2s3;s1s2s3;s2s4;s3s4s6;s2s5s6;s3s5s7s8;s6s7s8s9;s3;s4;s7;s9;s10;s8;s6;s1;s5;s2;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.2049512 0.1865276 0.1793233 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 82215 NPrTT= 256389 LenC2= 71263 LenP2D= 155015. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 1317 RedAO= T EigKep= 2.75D-06 NBF= 734 583 NBsUse= 1317 1.00D-06 EigRej= -1.00D+00 NBFU= 734 583 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 7 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1606 1605 1605 1605 1606 MxSgAt= 22 MxSgA2= 22. 1 (A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A") (A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A') Closed 1 1 1 -4467.97103888197 -4467.97103888 1 4.459745173003e+03 -1.655766462232e+04 4.667209835154e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13416298762 LenY= 13413620630 Requested convergence on RMS density matrix=1.00D-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Using symmetry in CPHF. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9777 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 13421772800 using IRadAn= 4. Solving linear equations simultaneously, MaxMat= 1152. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 NMat= 45 IRICut= 112 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 45 NMatS0= 45 NMatT0= 0 NMatD0= 45 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 79.15% of shell-pairs survive, threshold= 0.20 IRatSp=79. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 48. 48 vectors produced by pass 0 Test12= 2.70D-13 2.08D-09 XBig12= 2.87D+02 5.92D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.70D-13 2.08D-09 XBig12= 6.70D+01 1.08D+00. 48 vectors produced by pass 2 Test12= 2.70D-13 2.08D-09 XBig12= 1.78D+00 1.03D-01. 48 vectors produced by pass 3 Test12= 2.70D-13 2.08D-09 XBig12= 7.99D-02 2.46D-02. 48 vectors produced by pass 4 Test12= 2.70D-13 2.08D-09 XBig12= 9.79D-04 2.79D-03. 48 vectors produced by pass 5 Test12= 2.70D-13 2.08D-09 XBig12= 8.02D-06 2.04D-04. 48 vectors produced by pass 6 Test12= 2.70D-13 2.08D-09 XBig12= 4.70D-08 1.72D-05. 29 vectors produced by pass 7 Test12= 2.70D-13 2.08D-09 XBig12= 2.81D-10 1.18D-06. 3 vectors produced by pass 8 Test12= 2.70D-13 2.08D-09 XBig12= 1.41D-12 6.60D-08. 3 vectors produced by pass 9 Test12= 2.70D-13 2.08D-09 XBig12= 8.38D-15 6.34D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 371 with 48 vectors. FullF1: Do perturbations 1 to 48. Isotropic polarizability for W= 0.000000 252.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.167 1.186 265.215 -0.000 -0.000 249.613 415.847 4.494 441.344 0.000 -0.000 423.053 (Enter /nfs/user/rt213gahi/Software/g16/linux64load_C01_GeForce/l716.exe) PT943998.800S 2021-04-12T18:23:10.000 -101.43625 -101.43625 -101.40515 -101.40515 -101.40354 -101.39968 -101.39657 -101.39657 -101.39510 -19.18317 -9.36875 -9.36875 -9.33786 -9.33786 -9.33604 -9.33222 -9.32932 -9.32932 -9.32784 -7.12835 -7.12835 -7.12389 -7.12389 -7.12275 -7.12275 -7.09794 -7.09794 -7.09611 -7.09245 -7.09245 -7.09228 -7.09186 -7.09186 -7.09042 -7.09035 -7.08942 -7.08942 -7.08796 -7.08656 -7.08656 -7.08387 -7.08387 -7.08334 -7.08334 -7.08237 -7.08187 -6.70294 -6.68917 -6.68897 -6.68696 -6.68696 -6.68281 -6.68264 -6.68110 -6.65007 -6.64758 -1.07300 -0.75569 -0.74395 -0.73234 -0.71765 -0.71666 -0.70956 -0.70739 -0.70510 -0.70046 -0.67736 -0.56982 -0.55378 -0.52384 -0.48368 -0.46999 -0.41500 -0.38127 -0.36803 -0.36392 -0.35399 -0.35039 -0.32544 -0.31428 -0.29937 -0.29581 -0.28752 -0.28678 -0.28388 -0.28021 -0.27624 -0.27567 -0.26817 -0.24652 -0.23723 -0.22806 -0.22766 -0.21965 -0.21908 -0.20797 -0.20647 -0.20039 -0.19939 -0.19736 -0.19634 -0.19549 -0.19155 -0.17161 -0.17080 -0.13453 -0.13160 0.04513 0.07626 0.08354 0.08596 0.11288 0.11556 0.13890 0.14435 0.14503 0.14967 0.15318 0.15669 0.15836 0.16174 0.16783 0.17779 0.18138 0.18447 0.18864 0.18957 0.20054 0.20152 0.20515 0.21141 0.21265 0.21617 0.22138 0.22290 0.22358 0.22855 0.23388 0.23525 0.23579 0.23934 0.24195 0.24320 0.24823 0.24871 0.25121 0.25613 0.25747 0.26273 0.26829 0.27037 0.27244 0.27541 0.27738 0.27940 0.28537 0.28586 0.29257 0.29350 0.29927 0.30575 0.31025 0.31635 0.31700 0.31945 0.32503 0.32664 0.33480 0.34158 0.34253 0.35458 0.35898 0.36097 0.36368 0.37355 0.37866 0.39066 0.39075 0.39536 0.39907 0.40181 0.40429 0.40437 0.40874 0.41207 0.41336 0.42089 0.42273 0.42952 0.43000 0.43275 0.43498 0.43715 0.44730 0.45244 0.45434 0.45573 0.45903 0.46297 0.46507 0.46667 0.47560 0.47661 0.48030 0.48393 0.48590 0.48858 0.49247 0.49731 0.49808 0.50466 0.50784 0.50956 0.51451 0.51682 0.51887 0.52492 0.52673 0.52916 0.53294 0.53336 0.53569 0.53946 0.54104 0.54471 0.54656 0.55401 0.55448 0.56135 0.56782 0.57167 0.57183 0.57387 0.58038 0.59713 0.60468 0.61099 0.61462 0.61845 0.61883 0.62094 0.62927 0.63790 0.63941 0.65154 0.65860 0.66010 0.66081 0.67346 0.67387 0.67820 0.68105 0.68671 0.68985 0.69060 0.70269 0.70286 0.70725 0.71078 0.71193 0.71292 0.72142 0.72172 0.72556 0.72730 0.73489 0.73780 0.74323 0.74681 0.75935 0.76737 0.77618 0.77997 0.78255 0.78861 0.79123 0.79190 0.79603 0.80572 0.80809 0.81182 0.81973 0.82707 0.82938 0.83782 0.84380 0.85154 0.85578 0.85945 0.86425 0.87371 0.87566 0.88706 0.89361 0.89617 0.90056 0.90328 0.91525 0.91840 0.92351 0.92617 0.93868 0.93956 0.94917 0.95972 0.96957 0.97539 0.97712 0.98222 0.99464 1.00139 1.00501 1.01510 1.02549 1.03251 1.04400 1.04751 1.04951 1.06895 1.07037 1.07364 1.08632 1.08660 1.09737 1.10316 1.12120 1.12311 1.12819 1.13224 1.14044 1.15148 1.15169 1.15560 1.16184 1.16517 1.16799 1.17691 1.17976 1.18933 1.19744 1.20105 1.20154 1.20816 1.22304 1.22464 1.22509 1.22845 1.22925 1.23397 1.24042 1.24614 1.25125 1.25847 1.26430 1.26869 1.26983 1.27586 1.27885 1.28392 1.28609 1.28809 1.29179 1.29915 1.30289 1.30345 1.30728 1.31055 1.31240 1.31461 1.31990 1.32747 1.33136 1.33891 1.34597 1.34752 1.34819 1.35199 1.35852 1.36313 1.36393 1.36542 1.37235 1.37896 1.38025 1.38245 1.38311 1.38694 1.39479 1.39550 1.40101 1.40122 1.40901 1.41188 1.41640 1.41678 1.42979 1.43044 1.43224 1.43281 1.44330 1.44945 1.45203 1.45632 1.45680 1.46213 1.46681 1.47059 1.47659 1.48084 1.49003 1.49310 1.49436 1.49703 1.50171 1.50261 1.50720 1.50950 1.51911 1.52110 1.52168 1.52637 1.52698 1.53077 1.53716 1.54041 1.54125 1.54645 1.54738 1.55091 1.55178 1.55598 1.55965 1.56527 1.57600 1.57906 1.58826 1.58933 1.59263 1.59434 1.60267 1.60754 1.61157 1.61176 1.61616 1.62248 1.62620 1.63246 1.63418 1.64059 1.64258 1.64641 1.65767 1.66236 1.66569 1.68522 1.68585 1.69174 1.69411 1.69458 1.70772 1.71179 1.71819 1.72096 1.72312 1.74586 1.74718 1.75280 1.75487 1.76634 1.77033 1.77424 1.77580 1.78463 1.79199 1.79660 1.80243 1.80540 1.81379 1.82515 1.83371 1.83488 1.84462 1.84612 1.85690 1.86454 1.86477 1.87508 1.87639 1.89406 1.89973 1.90004 1.90252 1.91340 1.91384 1.92151 1.92692 1.92821 1.93901 1.94328 1.94800 1.95365 1.95999 1.96023 1.96863 1.97188 1.97835 1.98107 1.98744 2.00238 2.00526 2.00557 2.01787 2.02090 2.03157 2.03502 2.05095 2.05158 2.06240 2.06724 2.07052 2.07313 2.08880 2.09146 2.09540 2.10177 2.10852 2.10926 2.11486 2.12250 2.13111 2.13284 2.13451 2.13959 2.14334 2.14933 2.15529 2.15993 2.16586 2.17032 2.17058 2.18283 2.19136 2.20827 2.20861 2.21937 2.22805 2.23748 2.25198 2.25994 2.26495 2.27299 2.27583 2.28438 2.28543 2.29167 2.29999 2.30786 2.31175 2.32442 2.32586 2.32883 2.34550 2.34836 2.35298 2.35336 2.36053 2.36764 2.37241 2.38806 2.39288 2.39919 2.40299 2.41331 2.42539 2.43025 2.43633 2.44388 2.45528 2.45798 2.47511 2.47653 2.48620 2.49991 2.50453 2.52100 2.53565 2.53873 2.54544 2.55060 2.56173 2.56366 2.58959 2.59155 2.59886 2.60460 2.61418 2.62269 2.63015 2.63942 2.65022 2.65859 2.67831 2.67984 2.69283 2.70195 2.70434 2.71233 2.71352 2.72233 2.73884 2.74313 2.75291 2.75361 2.76058 2.77960 2.79456 2.79943 2.82099 2.82370 2.83010 2.84661 2.87369 2.87743 2.89252 2.90402 2.90518 2.90876 2.93629 2.93808 2.95059 2.95420 2.97578 2.98571 2.98996 2.99282 3.00438 3.01150 3.01234 3.02824 3.04294 3.05011 3.06865 3.07881 3.08442 3.10996 3.11508 3.11518 3.13324 3.16228 3.16315 3.17794 3.19491 3.20463 3.20533 3.21943 3.22038 3.23628 3.24113 3.25421 3.26254 3.26747 3.28455 3.28737 3.29177 3.30026 3.30924 3.31808 3.33871 3.34056 3.35438 3.36866 3.38109 3.38675 3.39994 3.40307 3.40656 3.41015 3.41633 3.42657 3.42783 3.43046 3.43771 3.44304 3.44896 3.45436 3.45696 3.46661 3.47375 3.47553 3.47753 3.48202 3.48827 3.48908 3.49941 3.50184 3.50756 3.50908 3.51486 3.51948 3.52262 3.52412 3.53119 3.53407 3.53719 3.54316 3.54486 3.54618 3.55078 3.55162 3.56786 3.57422 3.57844 3.58104 3.59280 3.59479 3.60229 3.60371 3.60856 3.61198 3.61570 3.61976 3.62432 3.63558 3.63701 3.64941 3.65285 3.65676 3.65754 3.66602 3.66769 3.67126 3.67588 3.67596 3.67801 3.68905 3.69167 3.69308 3.70387 3.70453 3.70837 3.71331 3.71480 3.71824 3.72010 3.72135 3.72564 3.73071 3.73095 3.73213 3.73441 3.73698 3.74044 3.74423 3.74794 3.74955 3.75398 3.75739 3.75914 3.76221 3.76901 3.77149 3.77538 3.78056 3.78376 3.78619 3.79483 3.79691 3.79926 3.80083 3.80716 3.81045 3.81522 3.81665 3.83522 3.83805 3.84224 3.84637 3.85284 3.85808 3.86140 3.86528 3.86997 3.87649 3.87773 3.88593 3.88780 3.88786 3.89373 3.89520 3.90185 3.91432 3.92039 3.92427 3.92883 3.92908 3.93382 3.93532 3.94216 3.95180 3.95347 3.96198 3.96833 3.97053 3.98254 3.98280 3.99399 3.99794 4.00218 4.00618 4.00813 4.01684 4.02126 4.02237 4.02935 4.03474 4.04129 4.04424 4.04460 4.05450 4.06163 4.06772 4.07432 4.08571 4.08681 4.08701 4.09296 4.09987 4.10024 4.10910 4.11828 4.12119 4.12826 4.12829 4.13837 4.13856 4.15271 4.16336 4.16511 4.17201 4.17840 4.17997 4.17999 4.19193 4.19311 4.19506 4.21079 4.21352 4.21575 4.22107 4.22137 4.22662 4.23573 4.24490 4.24501 4.24731 4.24762 4.25521 4.26124 4.26266 4.26742 4.26883 4.27462 4.27617 4.28311 4.28967 4.29206 4.29707 4.29710 4.30697 4.30700 4.31568 4.31608 4.31919 4.32081 4.33455 4.33909 4.34013 4.34025 4.34498 4.34743 4.35528 4.36328 4.37067 4.38089 4.38435 4.39918 4.40234 4.41541 4.41906 4.42315 4.42558 4.43780 4.44377 4.45041 4.46135 4.46577 4.47508 4.47934 4.49741 4.50000 4.51782 4.52338 4.52411 4.52524 4.52960 4.53807 4.54504 4.55167 4.55704 4.56210 4.56599 4.57967 4.58021 4.58111 4.58574 4.59235 4.59999 4.60245 4.60603 4.61534 4.61616 4.63009 4.63456 4.63934 4.64146 4.64228 4.65924 4.65989 4.67414 4.67499 4.68172 4.69118 4.69809 4.69875 4.71564 4.73305 4.74198 4.75414 4.76388 4.76434 4.76603 4.76962 4.78003 4.78403 4.79856 4.79883 4.80407 4.81252 4.81760 4.82002 4.82491 4.83671 4.84377 4.84961 4.85097 4.85647 4.87022 4.87800 4.88309 4.88885 4.89676 4.90227 4.91587 4.91674 4.93104 4.93270 4.95857 4.97643 4.99016 4.99398 5.01256 5.01272 5.01398 5.02639 5.04471 5.04749 5.04802 5.06175 5.07247 5.07549 5.08246 5.09254 5.09778 5.10213 5.10897 5.12976 5.14175 5.14467 5.15067 5.15422 5.15737 5.16229 5.16575 5.19016 5.19751 5.20285 5.23362 5.24187 5.25168 5.25471 5.26449 5.27048 5.27099 5.28534 5.29574 5.30551 5.31623 5.32615 5.33015 5.33673 5.34733 5.35168 5.35951 5.37080 5.37245 5.40373 5.40972 5.40993 5.42157 5.42461 5.43917 5.44293 5.44946 5.45632 5.47698 5.48341 5.48874 5.49368 5.49533 5.51710 5.52178 5.53697 5.53999 5.54537 5.55008 5.55240 5.55925 5.57261 5.60102 5.61291 5.62192 5.62202 5.64246 5.64581 5.65942 5.67606 5.68227 5.69244 5.72241 5.72423 5.73063 5.73459 5.75421 5.76930 5.77782 5.78412 5.80056 5.80550 5.81516 5.82582 5.83777 5.83932 5.86150 5.86772 5.87874 5.88307 5.88884 5.89673 5.91063 5.91401 5.93904 5.94369 5.95443 5.98574 5.99210 6.01051 6.01451 6.03080 6.05214 6.05981 6.07046 6.07324 6.10115 6.12282 6.12476 6.15687 6.16536 6.18074 6.19730 6.21691 6.21857 6.25176 6.25355 6.26699 6.28359 6.31290 6.32879 6.33454 6.35780 6.36137 6.36885 6.37167 6.39958 6.41125 6.46487 6.47481 6.49097 6.51899 6.53554 6.56561 6.59499 6.63069 6.64234 6.65403 6.67210 6.68922 6.72734 6.74314 6.75155 6.76596 6.78507 6.80552 6.82424 6.89108 6.90264 6.94601 7.00400 7.03588 7.12679 7.19750 7.26138 7.31492 7.34576 7.39436 7.40944 7.45690 7.46600 7.49258 7.50898 7.53815 7.60820 7.61083 7.67439 7.70263 7.76384 7.79330 7.81355 7.84934 7.97746 8.25993 8.32890 8.37151 8.42086 8.45246 8.46766 8.59418 8.63489 8.77340 8.83962 8.95585 9.02464 9.09841 9.12855 9.16027 9.18573 9.21756 9.22439 9.28500 9.28701 9.32896 9.37101 9.37301 9.92880 10.18281 10.33757 10.50227 10.73189 10.74512 10.82270 10.84225 10.84541 10.84931 10.85490 10.85780 10.86765 10.86823 10.87098 10.88132 10.88400 10.88928 10.89031 10.89359 10.89873 10.90077 10.90506 10.90562 11.08108 11.10046 11.11008 11.12124 11.13266 11.13369 11.14076 11.14317 11.16306 11.16910 11.18565 11.20668 11.22457 11.23676 11.24011 11.25917 11.27085 11.30272 11.30754 11.33920 11.47710 11.52720 11.55951 11.56182 11.57905 11.60419 11.61341 11.61404 11.64216 11.64750 11.64958 11.81595 12.02187 12.14336 12.18333 12.37657 12.71773 12.77510 13.26725 13.64004 13.86913 13.92254 14.88128 16.31789 16.53116 20.40357 20.49752 20.58506 20.64998 20.66666 20.69246 20.72792 20.75813 20.84845 20.96956 29.32672 29.35543 29.40582 29.41777 29.47178 29.47364 29.53556 29.55435 29.56049 41.82937 41.84372 41.85089 41.85400 41.85967 41.86238 41.86521 41.86654 41.86986 41.86990 41.87065 41.87176 41.87509 41.87577 41.88223 41.88317 41.88614 41.88730 41.97613 41.98998 42.01431 42.03216 42.03244 42.03525 42.05714 42.06788 42.06832 48.98282 98.78551 98.80716 98.86006 98.87188 98.91864 98.92425 98.98694 99.00655 99.01192 103.34019 103.35048 103.48922 103.57946 103.59219 103.59794 103.65081 103.67676 103.78314 103.87521 254.13247 526.25245 526.29371 526.38009 526.38861 526.47666 526.48861 526.57722 526.61707 526.62120 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 B B B B B B B B B B Cl Cl Cl Cl Cl Cl Cl Cl Cl O H H -0.048476 0.228907 0.175444 0.169402 0.169402 0.313582 0.156527 0.313582 0.156527 0.086186 -0.314591 -0.308083 -0.311704 -0.311704 -0.270125 -0.355685 -0.355685 -0.270837 -0.308083 -0.434214 0.259813 0.259813 -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 B B B B B B B B B B Cl Cl Cl Cl Cl Cl Cl Cl Cl O -0.048476 0.228907 0.175444 0.169402 0.169402 0.313582 0.156527 0.313582 0.156527 0.086186 -0.314591 -0.308083 -0.311704 -0.311704 -0.270125 -0.355685 -0.355685 -0.270837 -0.308083 0.085412 -1.00000 1-A'. 2.52246580e+00 -3.61801934e-01 2.48689958e-14 2.42166725e+02 1.18605007e+00 2.65215469e+02 -2.75885640e-08 -2.69120808e-08 2.49613424e+02 -0.7266 -0.0023 -0.0002 0.0010 0.6224 1.4163 92.9591 94.2502 97.8937 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 A'|A"|A'|A"|A"|A'|A"|A'|A"|A'|A"|A'|A"|A'|A'|A"|A'|A"|A'|A'|A'|A"|A'|A"|A'|A"|A"|A'|A"|A"|A'|A'|A'|A"|A"|A'|A'|A"|A"|A'|A"|A'|A'|A"|A'|A"|A'|A'|A'|A"|A'|A"|A'|A'|A"|A'|A'|A'|A'|A" 92.9591 94.2502 97.8937 100.8426 101.5735 105.0217 107.1376 112.3114 112.7316 116.7962 126.0016 127.7888 138.3328 138.7593 163.2389 177.1540 217.8337 282.5681 291.0371 302.4730 309.3025 311.9968 324.7004 376.9349 389.4498 433.4307 448.5968 456.9671 461.2340 522.8331 525.8125 545.4541 554.5865 557.8513 580.2423 581.5205 613.1677 626.7397 694.6281 699.6575 722.2209 730.7536 763.3035 836.9816 852.1128 930.3808 945.8388 950.4921 993.7166 1002.3994 1006.4303 1020.8301 1024.8804 1044.3897 1112.1426 1166.8577 1192.2181 1644.8728 3353.8555 3355.5507 34.0086 30.8072 31.1059 28.6612 32.2809 31.3363 32.7977 28.9526 33.2730 33.8095 32.8817 33.9650 24.0134 23.6920 24.3646 5.8662 6.0771 22.5191 20.8298 27.8134 29.0161 27.4276 29.4946 1.0545 9.8198 10.8108 8.8990 10.3613 10.4604 11.7768 13.6394 11.6137 9.8571 10.3116 9.2995 10.7754 10.9553 9.1949 8.4290 10.3839 11.0797 10.4754 11.3940 10.8676 6.9029 11.3619 10.9127 11.2058 1.7509 5.1194 11.0525 11.1188 5.6797 6.0917 1.4062 10.9373 9.1128 1.0670 1.0447 1.0839 0.1732 0.1612 0.1756 0.1717 0.1962 0.2036 0.2218 0.2152 0.2491 0.2717 0.3076 0.3268 0.2707 0.2688 0.3825 0.1085 0.1699 1.0594 1.0395 1.4993 1.6355 1.5730 1.8321 0.0883 0.8775 1.1966 1.0551 1.2748 1.3111 1.8967 2.2218 2.0358 1.7862 1.8907 1.8447 2.1469 2.4268 2.1280 2.3962 2.9949 3.4050 3.2958 3.9113 4.4856 2.9531 5.7946 5.7520 5.9647 1.0187 3.0307 6.5960 6.8268 3.5150 3.9148 1.0248 8.7740 7.6315 1.7009 6.9238 7.1909 0.0016 0.1153 0.1857 0.2030 0.0135 0.0712 0.0256 0.4333 0.1542 0.0894 0.0009 0.0616 0.3692 0.6858 0.5201 6.3383 26.9796 0.0463 2.4774 0.1010 0.2879 0.0207 0.1353 16.3383 14.8115 0.4034 0.4818 4.9868 0.0622 53.7847 62.5360 6.8839 17.5040 0.4167 0.1476 2.0939 34.8739 1.6688 0.3865 0.5392 0.6665 10.5342 9.2001 45.1116 13.3821 4.7929 4.2155 15.2938 428.5657 135.2213 123.3904 141.7854 28.1212 113.0351 0.0346 128.6046 107.4619 44.9446 167.5847 311.8303 0.07 -0.02 -0.00 -0.00 -0.03 0.00 0.02 0.04 0.00 -0.07 0.01 0.00 -0.07 0.01 -0.00 0.03 -0.00 0.02 0.01 -0.02 -0.03 0.03 -0.00 -0.02 0.01 -0.02 0.03 0.09 -0.03 -0.00 0.06 0.09 0.00 -0.34 0.05 0.02 -0.14 -0.15 -0.23 -0.14 -0.15 0.23 0.12 -0.04 -0.00 0.05 0.15 -0.11 0.05 0.15 0.11 0.63 -0.18 -0.00 -0.34 0.05 -0.02 0.00 0.03 0.00 0.02 0.05 0.00 0.02 0.05 -0.00 0.00 -0.00 0.09 -0.00 -0.00 -0.01 -0.00 0.00 -0.04 0.00 -0.02 0.04 -0.00 0.02 0.04 0.04 0.01 -0.02 -0.03 0.04 -0.01 -0.04 -0.01 -0.02 0.03 -0.04 -0.01 0.00 -0.00 0.09 -0.00 0.00 -0.37 0.05 -0.24 0.12 -0.15 0.20 -0.10 0.15 -0.20 -0.10 -0.00 0.00 0.48 -0.20 -0.01 -0.18 0.20 0.01 -0.18 0.00 -0.00 0.23 -0.05 0.24 0.12 -0.00 0.00 -0.11 0.03 -0.11 -0.18 -0.03 0.11 -0.18 0.07 -0.01 0.00 0.06 0.00 -0.00 0.06 -0.01 0.00 0.04 -0.02 0.00 0.04 -0.02 -0.00 -0.02 0.02 0.01 -0.05 -0.01 -0.04 -0.02 0.02 -0.01 -0.05 -0.01 0.04 0.02 -0.00 0.00 0.26 0.26 0.00 -0.02 -0.06 0.02 -0.24 0.12 -0.21 -0.24 0.12 0.21 0.59 -0.14 0.00 -0.06 -0.12 0.05 -0.06 -0.12 -0.05 -0.28 0.08 -0.00 -0.02 -0.06 -0.02 0.06 -0.16 -0.00 -0.01 -0.20 -0.00 -0.01 -0.20 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.00 0.00 -0.01 0.05 -0.02 -0.01 -0.05 0.02 -0.01 -0.04 -0.01 0.04 -0.02 0.01 0.00 0.04 0.01 0.04 0.02 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.28 0.48 -0.02 -0.05 -0.06 0.13 0.00 0.06 -0.13 0.00 -0.00 0.00 -0.26 0.16 0.01 0.17 -0.16 -0.01 0.17 0.00 -0.00 0.21 -0.48 0.02 -0.05 0.00 0.00 0.14 -0.06 0.13 0.25 0.06 -0.13 0.25 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.10 -0.05 -0.01 -0.01 0.05 0.01 -0.01 0.03 -0.01 0.00 0.04 -0.02 0.08 -0.03 0.01 0.00 -0.04 0.02 0.08 0.00 -0.00 0.04 0.00 0.00 -0.32 -0.22 0.14 -0.05 0.14 0.11 0.23 -0.14 -0.11 0.23 0.00 0.00 -0.38 -0.20 -0.14 -0.05 0.20 0.14 -0.05 -0.00 0.00 0.47 0.22 -0.14 -0.05 0.00 0.00 -0.11 0.03 -0.04 -0.14 -0.03 0.04 -0.14 0.04 -0.02 -0.00 0.00 -0.03 -0.00 0.00 -0.01 -0.00 -0.03 0.01 -0.01 -0.03 0.01 0.01 -0.06 0.02 0.00 -0.03 -0.01 0.03 -0.06 0.02 -0.00 -0.03 -0.01 -0.03 -0.05 0.01 0.00 0.05 0.07 0.00 -0.20 0.12 -0.03 0.26 0.03 0.37 0.26 0.03 -0.37 0.35 -0.09 -0.00 -0.27 -0.08 -0.15 -0.27 -0.08 0.15 0.10 -0.03 0.00 -0.20 0.12 0.03 0.01 -0.18 -0.00 -0.04 -0.19 0.00 -0.04 -0.19 -0.00 0.00 -0.00 -0.04 0.00 0.00 -0.07 0.00 -0.00 0.05 0.04 -0.02 -0.04 -0.04 0.02 -0.04 0.01 0.01 0.03 -0.05 0.01 -0.03 -0.01 -0.01 0.03 0.05 -0.01 -0.03 0.00 -0.00 0.06 0.00 0.00 0.56 0.04 0.15 -0.10 -0.28 0.21 -0.23 0.28 -0.21 -0.23 -0.00 0.00 -0.10 -0.16 -0.17 0.01 0.16 0.17 0.01 -0.00 0.00 0.27 -0.04 -0.15 -0.10 0.00 0.00 -0.14 0.03 0.04 -0.12 -0.03 -0.04 -0.12 0.13 -0.04 0.00 0.13 -0.03 0.00 0.13 -0.03 0.00 0.05 -0.03 -0.00 0.05 -0.03 0.00 0.08 -0.04 0.01 0.08 -0.02 -0.01 0.08 -0.04 -0.01 0.08 -0.02 0.01 0.07 -0.03 0.00 0.41 0.34 -0.00 -0.25 -0.01 0.02 0.12 -0.17 -0.02 0.12 -0.17 0.02 -0.35 0.07 -0.00 0.09 0.02 -0.07 0.09 0.02 0.07 -0.34 0.08 -0.00 -0.25 -0.01 -0.02 0.14 -0.16 -0.00 0.09 -0.18 0.00 0.09 -0.18 -0.00 0.00 -0.00 -0.08 0.00 -0.00 -0.06 0.00 -0.00 -0.07 -0.01 -0.01 -0.10 0.01 0.01 -0.10 -0.02 0.01 -0.08 0.03 -0.01 -0.07 0.02 -0.01 -0.08 -0.03 0.01 -0.07 0.00 -0.00 -0.09 0.00 0.00 -0.00 0.04 0.27 -0.21 0.09 -0.23 -0.07 -0.09 0.23 -0.07 -0.00 0.00 0.44 0.15 0.15 -0.07 -0.15 -0.15 -0.07 -0.00 0.00 0.52 -0.04 -0.27 -0.21 0.00 -0.00 0.00 -0.01 0.02 0.02 0.01 -0.02 0.02 -0.01 0.02 0.00 0.01 0.04 -0.00 0.01 0.01 -0.00 -0.03 0.01 0.00 -0.03 0.01 -0.00 0.02 0.01 -0.05 -0.00 0.02 0.03 0.02 0.01 0.05 -0.00 0.02 -0.03 -0.05 0.03 -0.00 -0.03 -0.03 0.00 -0.32 -0.07 0.06 0.04 0.21 0.13 0.04 0.21 -0.13 0.00 0.01 -0.00 0.25 -0.19 0.44 0.25 -0.19 -0.44 0.09 -0.00 -0.00 -0.32 -0.07 -0.06 -0.00 0.12 -0.00 0.00 0.09 -0.01 0.00 0.09 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.09 0.00 0.00 -0.01 0.00 0.00 0.02 -0.00 -0.00 0.02 -0.00 -0.04 0.02 0.01 0.02 0.02 0.00 0.04 0.02 -0.01 -0.02 0.02 -0.00 0.00 0.00 0.00 0.00 0.11 -0.09 0.11 -0.01 -0.01 0.42 0.10 0.01 -0.42 0.10 -0.00 0.00 -0.05 0.13 0.46 -0.16 -0.13 -0.46 -0.16 -0.00 0.00 -0.04 0.09 -0.11 -0.01 -0.00 -0.00 0.16 -0.02 -0.11 0.07 0.02 0.11 0.07 0.02 -0.03 0.00 0.01 -0.02 -0.00 0.02 -0.03 0.00 0.01 0.02 0.01 0.01 0.02 -0.01 -0.00 -0.02 0.01 0.01 -0.02 0.02 -0.00 -0.02 -0.01 0.01 -0.02 -0.02 -0.00 0.01 0.00 0.01 -0.05 -0.00 0.05 0.54 -0.18 -0.05 -0.21 -0.10 -0.05 -0.21 0.10 -0.03 0.02 -0.00 -0.00 -0.26 0.17 -0.00 -0.26 -0.17 -0.01 -0.03 0.00 0.05 0.54 0.18 0.02 -0.08 -0.00 -0.00 -0.10 -0.01 -0.00 -0.10 0.01 0.00 -0.00 0.11 0.00 -0.00 0.19 0.00 -0.00 0.12 -0.01 0.04 0.17 0.01 -0.04 0.17 0.02 -0.03 0.14 -0.03 -0.02 0.16 -0.02 0.03 0.14 0.03 0.02 0.16 0.00 -0.00 0.12 -0.00 -0.00 -0.19 0.10 0.28 0.10 -0.20 -0.19 -0.05 0.20 0.19 -0.05 -0.00 -0.00 -0.12 -0.23 0.13 -0.12 0.23 -0.13 -0.12 -0.00 0.00 -0.14 -0.10 -0.28 0.10 0.00 -0.00 0.22 -0.05 -0.23 0.08 0.05 0.23 0.08 -0.14 0.06 0.00 -0.16 0.08 0.00 -0.17 0.11 0.00 -0.12 0.05 0.00 -0.12 0.05 -0.00 -0.11 0.08 -0.03 -0.14 0.04 0.02 -0.11 0.08 0.03 -0.14 0.04 -0.02 -0.10 0.08 0.00 0.02 0.43 -0.00 0.15 -0.11 0.03 0.01 -0.30 0.12 0.01 -0.30 -0.12 0.10 0.04 -0.00 -0.04 0.01 0.20 -0.04 0.01 -0.20 0.13 -0.00 -0.00 0.15 -0.11 -0.03 -0.17 0.21 0.00 -0.12 0.22 -0.01 -0.12 0.22 0.01 0.11 0.21 -0.00 0.12 0.15 -0.00 0.09 0.16 0.00 0.09 0.16 0.02 0.09 0.16 -0.02 0.08 0.15 -0.00 0.12 0.17 -0.02 0.08 0.15 0.00 0.12 0.17 0.02 0.09 0.22 -0.00 -0.14 -0.17 0.00 -0.07 -0.12 0.15 0.10 -0.13 -0.16 0.10 -0.13 0.16 0.03 0.29 0.00 -0.19 -0.21 0.01 -0.19 -0.21 -0.01 0.06 0.28 0.00 -0.07 -0.12 -0.15 0.15 -0.02 -0.00 0.09 -0.04 -0.01 0.09 -0.04 0.01 0.00 0.00 -0.04 -0.00 0.00 0.04 0.00 0.00 -0.04 -0.03 -0.00 -0.05 0.03 0.00 -0.05 -0.02 -0.00 -0.04 -0.00 0.00 -0.04 0.02 0.00 -0.04 0.00 -0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 0.04 0.01 -0.03 -0.05 0.04 0.02 0.01 -0.04 -0.02 0.01 0.00 0.00 0.02 -0.05 -0.06 -0.05 0.05 0.06 -0.05 -0.00 0.00 -0.00 -0.01 0.03 -0.05 0.00 -0.00 0.49 -0.31 -0.23 0.45 0.31 0.23 0.45 -0.08 -0.02 -0.00 -0.04 0.02 0.00 -0.02 -0.03 -0.00 -0.01 -0.02 -0.00 -0.01 -0.02 0.00 0.08 -0.04 0.00 0.05 -0.03 -0.01 0.08 -0.04 -0.00 0.05 -0.03 0.01 0.06 -0.03 0.00 0.03 0.05 0.00 -0.01 -0.00 -0.02 0.02 0.04 -0.03 0.02 0.04 0.03 -0.02 -0.02 0.00 -0.03 -0.10 -0.07 -0.03 -0.10 0.07 -0.01 -0.06 0.00 -0.01 -0.00 0.02 -0.02 0.46 0.00 0.19 0.56 -0.01 0.19 0.56 0.01 0.00 0.00 0.19 -0.00 -0.00 0.08 -0.00 0.00 0.12 0.04 0.10 0.19 -0.04 -0.10 0.19 -0.05 0.07 -0.13 0.06 0.07 -0.17 0.05 -0.07 -0.13 -0.06 -0.07 -0.17 -0.00 -0.00 -0.20 -0.00 0.00 0.00 0.05 0.18 0.31 0.20 0.09 -0.17 -0.20 -0.09 -0.17 -0.00 -0.00 -0.02 0.13 -0.16 -0.14 -0.13 0.16 -0.14 0.00 0.00 0.02 -0.05 -0.18 0.31 -0.00 -0.00 0.02 -0.04 -0.24 -0.12 0.04 0.24 -0.12 0.14 0.01 0.00 0.07 0.09 0.00 0.24 -0.21 0.00 0.10 -0.02 -0.01 0.10 -0.02 0.01 -0.09 0.10 -0.04 -0.06 -0.07 0.03 -0.09 0.10 0.04 -0.06 -0.07 -0.03 -0.10 0.02 -0.00 0.43 -0.33 -0.00 -0.00 -0.01 -0.01 -0.09 -0.05 0.07 -0.09 -0.05 -0.07 -0.03 -0.00 0.00 -0.18 0.14 0.15 -0.18 0.14 -0.15 0.04 0.05 -0.00 -0.00 -0.01 0.01 0.06 0.27 0.00 0.14 0.30 -0.00 0.14 0.30 0.00 -0.05 -0.28 -0.00 0.06 -0.08 0.00 -0.04 -0.11 -0.00 0.00 -0.07 0.07 0.00 -0.07 -0.07 0.05 0.08 0.05 -0.05 0.08 0.06 0.05 0.08 -0.05 -0.05 0.08 -0.06 0.03 0.32 0.00 0.04 -0.05 0.00 0.00 0.01 0.07 -0.08 -0.01 0.08 -0.08 -0.01 -0.08 0.14 0.59 0.00 0.04 -0.00 -0.04 0.04 -0.00 0.04 -0.14 -0.52 0.00 0.00 0.01 -0.07 0.08 -0.02 0.00 0.09 -0.01 -0.00 0.09 -0.01 0.00 0.05 0.07 0.00 0.03 0.02 0.00 0.02 -0.02 0.00 0.05 0.07 0.18 0.05 0.07 -0.18 0.05 -0.04 0.08 -0.11 -0.05 0.13 0.05 -0.04 -0.08 -0.11 -0.05 -0.13 -0.04 -0.03 -0.00 0.04 -0.03 0.00 0.04 0.12 0.40 -0.25 -0.06 0.23 -0.25 -0.06 -0.23 -0.03 -0.10 -0.00 0.16 -0.11 -0.17 0.16 -0.11 0.17 0.06 0.19 -0.00 0.04 0.12 -0.40 0.07 0.07 -0.00 0.12 0.10 -0.00 0.12 0.10 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.08 -0.00 0.00 -0.07 0.07 -0.02 0.00 -0.07 0.02 0.00 0.13 -0.09 0.09 0.14 0.04 -0.14 -0.13 0.09 0.09 -0.14 -0.04 -0.14 0.00 0.00 -0.01 -0.00 0.00 -0.01 0.01 -0.00 -0.00 0.30 0.06 -0.27 -0.30 -0.06 -0.27 0.00 0.00 -0.00 -0.29 0.19 0.28 0.29 -0.19 0.28 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.02 0.08 0.18 0.12 -0.08 -0.18 0.12 -0.09 -0.13 -0.00 -0.07 -0.03 -0.00 -0.02 -0.01 -0.00 0.01 0.05 0.18 0.01 0.05 -0.18 -0.08 0.02 -0.03 0.13 0.02 -0.05 -0.08 0.02 0.03 0.13 0.02 0.05 0.00 -0.12 0.00 0.01 0.02 -0.00 0.04 0.13 0.40 0.21 0.06 -0.18 0.21 0.06 0.18 -0.05 -0.24 -0.00 -0.14 0.10 0.14 -0.14 0.10 -0.14 -0.09 -0.32 0.00 0.04 0.13 -0.40 -0.12 -0.03 -0.00 -0.12 -0.03 0.00 -0.12 -0.03 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.02 -0.00 0.00 0.02 0.01 -0.01 0.00 -0.01 0.01 0.00 0.01 -0.01 -0.02 0.00 -0.00 0.00 -0.01 0.01 -0.02 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.00 -0.01 0.05 0.59 0.38 -0.05 -0.59 0.38 0.15 -0.07 -0.00 0.30 0.01 0.00 -0.00 0.06 -0.00 0.12 -0.01 -0.01 0.12 -0.01 0.01 0.06 0.05 -0.05 -0.02 0.01 -0.01 0.06 0.05 0.05 -0.02 0.01 0.01 -0.02 -0.01 0.00 -0.18 0.09 0.00 -0.01 -0.00 -0.02 -0.06 -0.02 0.04 -0.06 -0.02 -0.04 -0.04 -0.11 0.00 -0.06 0.04 0.05 -0.06 0.04 -0.05 -0.03 -0.09 0.00 -0.01 -0.00 0.02 0.51 0.07 0.00 0.48 0.06 -0.00 0.48 0.06 0.00 -0.00 0.00 -0.34 -0.00 0.00 -0.08 -0.00 -0.00 -0.22 0.02 0.33 -0.12 -0.02 -0.33 -0.12 -0.03 0.23 0.21 0.01 0.25 0.08 0.03 -0.23 0.21 -0.01 -0.25 0.08 0.00 -0.00 0.37 0.00 -0.00 0.03 0.00 -0.04 0.06 0.03 -0.03 -0.04 -0.03 0.03 -0.04 -0.00 0.00 -0.05 0.02 0.02 -0.05 -0.02 -0.02 -0.05 0.00 0.00 0.05 -0.00 0.04 0.06 -0.00 -0.00 0.02 -0.04 0.15 0.13 0.04 -0.15 0.13 -0.00 0.00 -0.11 0.00 0.00 -0.28 -0.00 -0.00 0.31 0.32 0.00 -0.03 -0.32 -0.00 -0.03 0.15 -0.01 -0.15 0.24 -0.01 0.27 -0.15 0.01 -0.15 -0.24 0.01 0.27 0.00 -0.00 0.04 0.00 0.00 -0.04 -0.04 -0.00 0.00 -0.02 0.00 -0.04 0.02 -0.00 -0.04 -0.00 0.00 -0.01 0.03 -0.00 0.02 -0.03 0.00 0.02 0.00 -0.00 0.01 0.04 0.00 0.00 0.00 -0.00 0.08 -0.27 -0.23 0.02 0.27 0.23 0.02 -0.30 0.07 0.00 0.03 0.29 0.00 -0.21 -0.32 -0.00 -0.14 0.03 0.00 -0.14 0.03 -0.00 0.16 0.20 -0.01 0.08 -0.29 0.01 0.16 0.20 0.01 0.08 -0.29 -0.01 0.37 -0.09 -0.00 0.03 0.04 0.00 0.02 -0.00 0.00 -0.03 0.03 0.02 -0.03 0.03 -0.02 -0.05 0.03 0.00 -0.04 -0.01 0.02 -0.04 -0.01 -0.02 0.05 0.01 -0.00 0.02 -0.00 -0.00 0.11 -0.13 -0.00 -0.10 -0.23 -0.01 -0.10 -0.23 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.22 -0.00 -0.00 0.40 0.33 -0.07 -0.00 -0.33 0.07 -0.00 -0.16 0.08 0.19 -0.28 0.07 -0.30 0.16 -0.08 0.19 0.28 -0.07 -0.30 0.00 -0.00 0.01 0.00 0.00 -0.03 -0.03 0.00 -0.01 0.01 -0.01 0.04 -0.01 0.01 0.04 -0.00 0.00 -0.00 -0.02 0.01 -0.00 0.02 -0.01 -0.00 0.00 -0.00 0.00 0.03 -0.00 -0.01 0.00 -0.00 0.01 -0.18 -0.03 0.06 0.18 0.03 0.06 0.00 -0.00 0.18 -0.00 -0.00 0.31 -0.00 -0.00 0.34 -0.04 -0.08 0.13 0.04 0.08 0.13 -0.13 0.01 0.33 0.10 -0.02 0.22 0.13 -0.01 0.33 -0.10 0.02 0.22 0.00 -0.00 0.17 -0.00 0.00 -0.02 -0.01 -0.05 -0.15 0.08 0.02 -0.10 -0.08 -0.02 -0.10 0.00 0.00 -0.01 0.05 -0.05 -0.09 -0.05 0.05 -0.09 0.00 0.00 -0.02 0.01 0.05 -0.15 0.00 0.00 -0.02 0.28 0.12 -0.04 -0.28 -0.12 -0.04 0.05 -0.13 -0.00 -0.02 -0.24 -0.00 0.03 -0.11 -0.00 0.09 -0.34 0.06 0.09 -0.34 -0.06 0.04 -0.31 -0.06 0.17 -0.26 0.12 0.04 -0.31 0.06 0.17 -0.26 -0.12 -0.00 -0.12 -0.00 -0.11 0.10 0.00 -0.00 0.04 0.05 -0.01 0.02 -0.00 -0.01 0.02 0.00 0.05 0.20 0.00 -0.07 0.08 0.06 -0.07 0.08 -0.06 0.04 0.19 0.00 -0.00 0.04 -0.05 -0.04 0.02 0.00 0.14 0.12 0.01 0.14 0.12 -0.01 0.07 0.03 0.00 -0.04 0.02 -0.00 0.15 0.33 -0.00 -0.32 0.07 0.03 -0.32 0.07 -0.03 0.17 -0.07 -0.13 0.37 0.10 0.32 0.17 -0.07 0.13 0.37 0.10 -0.32 0.02 0.04 0.00 0.03 -0.03 0.00 0.01 -0.02 -0.02 -0.07 -0.01 0.04 -0.07 -0.01 -0.04 -0.00 -0.06 -0.00 -0.03 0.01 0.02 -0.03 0.01 -0.02 -0.03 -0.06 0.00 0.01 -0.02 0.02 -0.01 -0.04 0.00 -0.02 -0.04 0.00 -0.02 -0.04 -0.00 -0.15 0.11 0.00 0.02 0.20 -0.00 0.05 -0.04 -0.00 0.48 0.00 -0.02 0.48 0.00 0.02 0.11 0.06 -0.05 0.17 0.04 0.12 0.11 0.06 0.05 0.17 0.04 -0.12 -0.04 0.06 -0.00 -0.05 0.04 0.00 -0.03 -0.01 -0.03 -0.06 -0.02 0.03 -0.06 -0.02 -0.03 -0.02 -0.06 0.00 -0.02 0.00 -0.00 -0.02 0.00 0.00 -0.01 -0.08 -0.00 -0.03 -0.01 0.03 -0.28 -0.03 0.00 -0.32 -0.07 0.01 -0.32 -0.07 -0.01 -0.00 0.00 0.02 0.00 0.00 0.24 0.00 -0.00 0.45 -0.14 0.19 0.03 0.14 -0.19 0.03 0.14 -0.10 -0.27 -0.10 0.37 -0.07 -0.14 0.10 -0.27 0.10 -0.37 -0.07 -0.00 0.00 0.10 -0.00 0.00 -0.01 -0.00 -0.02 -0.06 -0.01 -0.01 0.02 0.01 0.01 0.02 -0.00 -0.00 -0.02 -0.01 0.01 0.02 0.01 -0.01 0.02 -0.00 -0.00 0.01 0.00 0.02 -0.06 -0.00 -0.00 -0.01 0.21 0.02 -0.06 -0.21 -0.02 -0.06 0.00 -0.00 0.46 0.00 0.00 -0.35 0.00 0.00 -0.24 -0.03 -0.21 0.07 0.03 0.21 0.07 0.09 -0.04 -0.04 -0.06 0.21 0.02 -0.09 0.04 -0.04 0.06 -0.21 0.02 0.00 -0.00 0.44 -0.00 0.00 0.01 -0.00 0.01 -0.02 0.02 -0.01 -0.02 -0.02 0.01 -0.02 -0.00 -0.00 -0.02 0.03 -0.00 -0.01 -0.03 0.00 -0.01 -0.00 -0.00 -0.02 0.00 -0.01 -0.02 -0.00 0.00 0.02 -0.28 -0.11 0.03 0.28 0.11 0.03 0.35 -0.05 -0.00 0.03 0.15 0.00 0.29 0.34 0.00 -0.02 -0.22 0.08 -0.02 -0.22 -0.08 -0.10 0.20 0.26 0.00 -0.11 -0.06 -0.10 0.20 -0.26 0.00 -0.11 0.06 0.41 -0.08 -0.00 -0.06 0.02 -0.00 -0.00 -0.00 -0.01 -0.02 0.00 0.03 -0.02 0.00 -0.03 -0.03 -0.01 0.00 -0.01 -0.01 0.01 -0.01 -0.01 -0.01 -0.02 -0.03 0.00 -0.00 -0.00 0.01 -0.17 0.04 -0.00 -0.18 0.02 -0.00 -0.18 0.02 0.00 -0.30 0.06 -0.00 0.03 0.43 0.00 0.01 0.10 0.00 -0.05 -0.37 0.12 -0.05 -0.37 -0.12 -0.18 0.06 0.06 0.02 0.03 0.16 -0.18 0.06 -0.06 0.02 0.03 -0.16 -0.37 0.12 -0.00 0.03 -0.01 -0.00 0.00 0.00 -0.00 0.05 0.00 -0.04 0.05 0.00 0.04 0.01 -0.02 -0.00 0.04 -0.02 -0.04 0.04 -0.02 0.04 0.03 0.01 0.00 0.00 0.00 0.00 0.20 0.01 -0.00 -0.10 -0.15 -0.02 -0.10 -0.15 0.02 0.00 -0.00 0.14 0.00 0.00 0.33 0.00 0.00 -0.10 0.18 0.02 0.05 -0.18 -0.02 0.05 0.31 0.32 -0.09 -0.05 -0.20 -0.12 -0.31 -0.32 -0.09 0.05 0.20 -0.12 -0.00 0.00 0.22 0.00 -0.00 -0.00 -0.00 -0.01 -0.04 -0.01 -0.00 0.01 0.01 0.00 0.01 -0.00 -0.00 -0.01 0.02 -0.00 -0.01 -0.02 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.01 -0.04 0.00 0.00 0.03 0.30 0.06 -0.03 -0.30 -0.06 -0.03 0.00 -0.00 -0.08 0.00 0.00 0.38 -0.00 -0.00 -0.32 0.33 -0.10 -0.01 -0.33 0.10 -0.01 -0.04 -0.26 0.01 0.03 0.21 0.00 0.04 0.26 0.01 -0.03 -0.21 0.00 -0.00 0.00 -0.04 0.00 -0.00 0.01 -0.01 0.00 0.00 -0.02 -0.01 0.02 0.02 0.01 0.02 -0.00 -0.00 0.00 0.01 -0.03 -0.02 -0.01 0.03 -0.02 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.02 0.36 0.05 -0.07 -0.36 -0.05 -0.07 0.10 -0.06 -0.00 -0.03 -0.21 0.00 -0.09 -0.28 -0.00 0.03 0.21 -0.01 0.03 0.21 0.01 -0.29 0.11 0.32 0.20 -0.08 0.29 -0.29 0.11 -0.32 0.20 -0.08 -0.29 -0.08 0.04 0.00 -0.03 0.03 -0.00 -0.00 -0.02 -0.02 0.01 0.01 -0.02 0.01 0.01 0.02 -0.00 -0.01 0.00 0.02 -0.01 -0.00 0.02 -0.01 0.00 0.00 0.01 0.00 -0.00 -0.02 0.02 0.06 0.03 0.00 0.18 0.09 -0.00 0.18 0.09 0.00 -0.00 0.00 0.51 -0.00 -0.00 -0.06 -0.00 0.00 -0.16 0.11 0.25 0.12 -0.11 -0.25 0.12 -0.13 0.22 0.00 0.15 0.17 0.03 0.13 -0.22 0.00 -0.15 -0.17 0.03 0.00 -0.00 -0.47 0.00 -0.00 0.01 -0.01 -0.02 -0.08 -0.04 -0.01 0.03 0.04 0.01 0.03 0.00 0.00 0.00 -0.04 0.02 0.02 0.04 -0.02 0.02 -0.00 -0.00 -0.00 0.01 0.02 -0.08 0.00 0.00 -0.01 -0.12 0.07 0.08 0.12 -0.07 0.08 0.45 -0.01 0.00 0.15 0.23 -0.00 0.13 -0.13 -0.00 -0.09 0.10 -0.06 -0.09 0.10 0.06 0.02 0.11 -0.23 -0.05 -0.30 0.04 0.02 0.11 0.23 -0.05 -0.30 -0.04 -0.42 0.01 -0.00 -0.06 0.04 0.00 0.01 0.00 0.01 0.03 0.01 -0.03 0.03 0.01 0.03 0.01 0.03 0.00 0.03 -0.02 -0.04 0.03 -0.02 0.04 -0.02 -0.04 0.00 0.01 0.00 -0.01 -0.14 0.04 0.00 -0.23 -0.03 0.00 -0.23 -0.03 -0.00 -0.21 0.32 -0.00 -0.12 0.12 0.00 0.16 0.41 0.00 0.10 0.22 -0.11 0.10 0.22 0.11 -0.21 -0.21 0.01 0.05 -0.27 -0.08 -0.21 -0.21 -0.01 0.05 -0.27 0.08 -0.03 -0.29 0.00 0.03 -0.02 -0.00 -0.00 -0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.02 0.10 -0.00 0.01 -0.00 -0.00 0.01 -0.00 0.00 -0.02 -0.09 0.00 -0.00 -0.00 -0.01 0.17 0.01 0.00 -0.05 -0.10 -0.02 -0.05 -0.10 0.02 0.00 -0.00 0.27 0.00 0.00 -0.08 -0.00 -0.00 -0.04 0.10 0.43 -0.02 -0.10 -0.43 -0.02 -0.01 -0.38 0.03 -0.09 -0.27 -0.04 0.01 0.38 0.03 0.09 0.27 -0.04 0.00 -0.00 0.22 -0.00 -0.00 0.00 -0.00 -0.01 -0.03 0.02 0.00 -0.01 -0.02 -0.00 -0.01 0.00 0.00 0.01 0.02 -0.01 -0.01 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 -0.00 -0.00 -0.10 -0.01 0.02 0.10 0.01 0.02 0.21 0.05 -0.00 0.09 0.37 0.00 -0.02 -0.30 -0.00 -0.05 0.02 -0.03 -0.05 0.02 0.03 -0.12 -0.26 0.03 0.05 0.20 -0.03 -0.12 -0.26 -0.03 0.05 0.20 0.03 0.16 -0.14 -0.00 -0.03 0.02 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.01 -0.01 -0.00 -0.01 0.01 0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.02 -0.00 0.00 0.00 -0.00 0.02 0.06 -0.00 -0.41 -0.21 -0.03 -0.41 -0.21 0.03 0.00 0.00 0.01 -0.00 -0.00 -0.11 0.00 -0.00 0.07 -0.08 0.00 -0.02 0.08 -0.00 -0.02 0.34 -0.13 0.32 0.35 0.08 -0.32 -0.34 0.13 0.32 -0.35 -0.08 -0.32 -0.00 0.00 -0.10 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.05 -0.01 0.05 0.05 0.01 0.05 -0.00 -0.00 0.00 0.03 -0.03 -0.03 -0.03 0.03 -0.03 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.03 0.01 -0.04 -0.02 -0.01 0.04 -0.02 -0.03 0.04 0.00 -0.39 -0.01 0.00 0.45 -0.23 -0.00 0.02 0.12 0.48 0.02 0.12 -0.48 0.06 -0.02 -0.02 -0.05 -0.01 -0.04 0.06 -0.02 0.02 -0.05 -0.01 0.04 -0.03 0.02 0.00 -0.06 0.04 0.00 -0.01 -0.02 -0.07 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.02 0.07 0.12 0.01 -0.00 -0.10 -0.12 -0.05 -0.10 -0.12 0.05 0.05 0.32 0.00 -0.19 0.06 0.00 0.23 -0.11 -0.00 -0.04 -0.05 -0.26 -0.04 -0.05 0.26 0.25 -0.16 0.27 -0.22 -0.06 0.15 0.25 -0.16 -0.27 -0.22 -0.06 -0.15 -0.01 0.37 0.00 -0.03 0.02 0.00 0.00 0.01 0.03 0.03 0.01 -0.03 0.03 0.01 0.03 -0.01 -0.05 -0.00 -0.03 0.02 0.03 -0.03 0.02 -0.03 -0.01 -0.05 -0.00 0.00 0.01 -0.03 0.03 -0.04 -0.00 0.10 0.03 -0.00 0.10 0.03 0.00 -0.05 0.09 0.00 0.05 0.04 0.00 0.11 -0.08 0.00 -0.03 -0.02 -0.02 -0.03 -0.02 0.02 -0.03 0.02 -0.01 0.04 0.03 -0.05 -0.03 0.02 0.01 0.04 0.03 0.05 -0.02 -0.05 -0.00 -0.02 0.01 0.00 0.00 0.00 0.00 -0.01 -0.00 0.01 -0.01 -0.00 -0.01 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.07 -0.08 0.00 0.58 0.36 0.08 0.58 0.36 -0.08 -0.00 0.00 -0.26 0.00 0.00 -0.02 0.00 -0.00 -0.08 0.01 0.03 0.39 -0.01 -0.03 0.39 -0.00 -0.03 -0.03 0.01 -0.01 -0.05 0.00 0.03 -0.03 -0.01 0.01 -0.05 0.00 -0.00 0.04 -0.00 0.00 0.00 -0.00 -0.02 -0.04 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.02 -0.04 -0.00 -0.00 -0.05 -0.53 -0.01 0.12 0.53 0.01 0.12 -0.02 0.11 0.00 -0.12 -0.11 0.00 0.17 -0.07 0.00 0.05 -0.07 -0.10 0.05 -0.07 0.10 -0.20 0.10 -0.33 -0.23 0.07 0.35 -0.20 0.10 0.33 -0.23 0.07 -0.35 0.39 -0.14 -0.00 -0.02 0.01 -0.00 -0.00 0.01 0.01 0.03 0.01 -0.03 0.03 0.01 0.03 -0.01 0.01 -0.00 0.02 -0.02 -0.03 0.02 -0.02 0.03 -0.00 -0.01 -0.00 -0.00 0.01 -0.01 0.05 0.01 0.00 0.09 0.03 0.01 0.09 0.03 -0.01 -0.00 0.00 0.04 -0.00 -0.00 0.10 0.00 -0.00 0.07 -0.00 -0.03 -0.05 0.00 0.03 -0.05 -0.37 0.05 -0.19 0.39 -0.06 -0.24 0.37 -0.05 -0.19 -0.39 0.06 -0.24 0.00 0.00 0.43 -0.00 0.00 -0.00 0.00 0.01 0.01 -0.04 -0.01 0.03 0.04 0.01 0.03 -0.00 -0.00 -0.01 -0.03 0.02 0.02 0.03 -0.02 0.02 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.00 -0.02 0.06 0.03 -0.00 -0.06 -0.03 -0.00 -0.01 -0.10 0.00 0.24 0.17 -0.00 -0.15 0.14 0.00 0.03 0.12 0.20 0.03 0.12 -0.20 0.02 -0.15 0.04 -0.17 -0.06 0.15 0.02 -0.15 -0.04 -0.17 -0.06 -0.15 0.09 0.05 0.00 0.02 -0.02 0.00 -0.00 -0.01 -0.03 0.03 0.01 -0.02 0.03 0.01 0.02 -0.00 -0.00 -0.00 -0.01 0.01 0.01 -0.01 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.01 0.03 -0.11 -0.07 0.00 0.43 0.30 0.08 0.43 0.30 -0.08 -0.32 -0.15 0.00 0.42 -0.12 -0.00 0.37 -0.06 -0.00 -0.07 0.06 -0.05 -0.07 0.06 0.05 -0.02 -0.02 0.04 -0.04 0.00 0.01 -0.02 -0.02 -0.04 -0.04 0.00 -0.01 0.01 0.03 -0.00 -0.03 0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.03 0.00 0.00 -0.00 -0.00 -0.06 0.07 0.00 -0.44 -0.23 -0.03 -0.44 -0.23 0.03 0.00 0.00 -0.04 -0.00 -0.00 -0.13 -0.00 -0.00 -0.01 -0.00 0.01 0.07 0.00 -0.01 0.07 -0.01 -0.00 -0.01 -0.00 -0.01 -0.00 0.01 0.00 -0.01 0.00 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 0.08 0.68 0.02 -0.14 -0.68 -0.02 -0.14 -0.01 -0.10 0.00 -0.05 0.05 0.00 0.02 -0.00 -0.00 0.01 0.01 -0.02 0.01 0.01 0.02 -0.24 -0.11 -0.19 0.13 -0.14 -0.15 -0.24 -0.11 0.19 0.13 -0.14 0.15 0.25 0.75 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.02 0.00 0.02 -0.02 0.00 -0.02 -0.02 -0.08 0.00 0.02 -0.01 -0.01 0.02 -0.01 0.01 0.00 0.01 -0.00 0.00 0.00 -0.00 0.02 -0.01 -0.00 0.10 0.06 0.02 0.10 0.06 -0.02 0.07 0.66 0.00 0.33 -0.30 0.00 -0.17 -0.04 -0.00 -0.04 -0.09 0.19 -0.04 -0.09 -0.19 -0.03 -0.00 -0.03 0.02 -0.03 -0.02 -0.03 -0.00 0.03 0.02 -0.03 0.02 0.03 0.10 -0.00 0.01 -0.01 -0.00 -0.00 -0.00 -0.02 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.06 -0.00 -0.00 -0.00 0.02 -0.05 0.06 -0.00 -0.27 -0.17 -0.04 -0.27 -0.17 0.04 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.04 -0.05 0.00 -0.35 0.44 0.43 -0.35 0.44 -0.43 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 0.05 0.00 0.18 -0.36 0.58 0.18 -0.36 -0.58 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.07 0.19 -0.38 0.56 -0.19 0.38 0.56 5 5 5 5 5 5 5 5 5 5 17 17 17 17 17 17 17 17 17 8 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 5 5 5 5 5 5 5 5 5 5 17 17 17 17 17 17 17 17 17 8 1 1 11.00931 11.00931 11.00931 11.00931 11.00931 11.00931 11.00931 11.00931 11.00931 11.00931 34.96885 34.96885 34.96885 34.96885 34.96885 34.96885 34.96885 34.96885 34.96885 15.99491 1.00783 1.00783 442.82329 0.0045 0.0 0.99999 0.99999 0.0 -0.0045 -0.0 1.0 -0.0 asymmetric 1 0.00984 0.00895 0.00861 0.20495 0.18653 0.17932 225328.8 133.75 135.61 140.85 145.09 146.14 151.10 154.15 161.59 162.20 168.04 181.29 183.86 199.03 199.64 234.86 254.89 313.41 406.55 418.74 435.19 445.02 448.89 467.17 542.33 560.33 623.61 645.43 657.47 663.61 752.24 756.53 784.79 797.93 802.62 834.84 836.68 882.21 901.74 999.41 1006.65 1039.11 1051.39 1098.22 1204.23 1226.00 1338.61 1360.85 1367.55 1429.74 1442.23 1448.03 1468.75 1474.57 1502.64 1600.13 1678.85 1715.34 2366.61 4825.45 4827.89 0.085823 0.107257 0.108201 0.035700 -4467.885216 -4467.863782 -4467.862838 -4467.935339 67.304 76.399 152.591 0.000 0.000 0.000 0.889 2.981 44.153 0.889 2.981 35.104 65.527 70.438 73.333 1 0.602 1.954 3.597 2 0.603 1.953 3.570 3 0.603 1.951 3.496 4 0.604 1.948 3.438 5 0.604 1.948 3.424 6 0.605 1.945 3.359 7 0.606 1.944 3.320 8 0.607 1.939 3.229 9 0.607 1.939 3.221 10 0.608 1.935 3.153 11 0.611 1.927 3.006 12 0.611 1.925 2.979 13 0.614 1.915 2.827 14 0.614 1.915 2.821 15 0.623 1.888 2.512 16 0.628 1.870 2.358 17 0.646 1.814 1.977 18 0.682 1.706 1.518 19 0.687 1.690 1.468 20 0.694 1.669 1.403 21 0.699 1.656 1.366 22 0.700 1.651 1.352 23 0.709 1.626 1.286 24 0.747 1.519 1.051 25 0.757 1.493 1.002 26 0.794 1.397 0.848 27 0.808 1.364 0.800 28 0.815 1.345 0.775 29 0.819 1.336 0.763 30 0.878 1.199 0.603 31 0.881 1.193 0.597 32 0.901 1.150 0.554 33 0.910 1.130 0.535 34 0.913 1.123 0.528 35 0.937 1.074 0.485 36 0.938 1.071 0.483 37 0.972 1.004 0.428 0.379482e-16 -16.420809 -37.810310 0.113526e+24 23.055097 53.086323 0.988413e-32 -32.005061 -73.694377 1 0.221062e+01 0.344514 0.793273 2 0.217983e+01 0.338422 0.779245 3 0.209728e+01 0.321656 0.740640 4 0.203479e+01 0.308521 0.710395 5 0.201986e+01 0.305322 0.703030 6 0.195220e+01 0.290525 0.668958 7 0.191282e+01 0.281673 0.648577 8 0.182270e+01 0.260715 0.600319 9 0.181574e+01 0.259053 0.596493 10 0.175097e+01 0.243280 0.560172 11 0.161955e+01 0.209396 0.482151 12 0.159621e+01 0.203089 0.467630 13 0.147056e+01 0.167482 0.385641 14 0.146587e+01 0.166096 0.382449 15 0.123722e+01 0.092446 0.212866 16 0.113487e+01 0.054945 0.126516 17 0.908869e+00 -0.041499 -0.095554 18 0.679483e+00 -0.167822 -0.386423 19 0.656702e+00 -0.182631 -0.420524 20 0.627861e+00 -0.202137 -0.465437 21 0.611599e+00 -0.213533 -0.491678 22 0.605368e+00 -0.217980 -0.501918 23 0.577305e+00 -0.238594 -0.549384 24 0.480698e+00 -0.318128 -0.732516 25 0.461167e+00 -0.336142 -0.773995 26 0.400920e+00 -0.396942 -0.913993 27 0.382709e+00 -0.417131 -0.960480 28 0.373142e+00 -0.428126 -0.985796 29 0.368390e+00 -0.433692 -0.998613 30 0.307926e+00 -0.511554 -1.177896 31 0.305340e+00 -0.515216 -1.186329 32 0.288963e+00 -0.539157 -1.241456 33 0.281724e+00 -0.550176 -1.266826 34 0.279191e+00 -0.554098 -1.275858 35 0.262554e+00 -0.580782 -1.337299 36 0.261641e+00 -0.582294 -1.340781 37 0.240218e+00 -0.619395 -1.426209 0.295695e+08 7.470845 17.202255 1 0.276646e+01 0.441924 1.017568 2 0.273644e+01 0.437185 1.006656 3 0.265605e+01 0.424237 0.976842 4 0.259533e+01 0.414192 0.953712 5 0.258083e+01 0.411759 0.948111 6 0.251521e+01 0.400575 0.922358 7 0.247709e+01 0.393941 0.907083 8 0.239004e+01 0.378404 0.871308 9 0.238332e+01 0.377183 0.868496 10 0.232096e+01 0.365668 0.841982 11 0.219498e+01 0.341430 0.786173 12 0.217268e+01 0.336997 0.775964 13 0.205323e+01 0.312439 0.719417 14 0.204880e+01 0.311499 0.717253 15 0.183443e+01 0.263502 0.606735 16 0.174013e+01 0.240582 0.553960 17 0.153733e+01 0.186766 0.430044 18 0.134362e+01 0.128277 0.295368 19 0.132538e+01 0.122342 0.281702 20 0.130263e+01 0.114820 0.264383 21 0.128997e+01 0.110580 0.254619 22 0.128516e+01 0.108956 0.250881 23 0.126373e+01 0.101654 0.234067 24 0.119359e+01 0.076856 0.176968 25 0.118020e+01 0.071956 0.165686 26 0.114089e+01 0.057243 0.131807 27 0.112966e+01 0.052946 0.121913 28 0.112389e+01 0.050723 0.116793 29 0.112106e+01 0.049628 0.114272 30 0.108721e+01 0.036314 0.083617 31 0.108586e+01 0.035774 0.082373 32 0.107749e+01 0.032415 0.074638 33 0.107391e+01 0.030966 0.071303 34 0.107267e+01 0.030465 0.070148 35 0.106474e+01 0.027245 0.062733 36 0.106432e+01 0.027072 0.062335 37 0.105471e+01 0.023134 0.053267 0.100000e+01 0.000000 0.000000 0.366268e+09 8.563800 19.718877 0.104822e+08 7.020453 16.165190 2a-[B10Cl9-H2O](1-) ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.4115 -0.9196 0.0000 6.4771 -185.6758 -217.5463 -207.5827 -3.3580 -0.0000 -0.0000 17.9258 -13.9448 -3.9811 -3.3580 -0.0000 -0.0000 83.2857 -5.7962 -0.0000 -3.0625 -3.4090 -0.0000 4.3932 -6.9248 -0.0000 0.0000 -2812.5785 -4060.2261 -3331.3431 -21.9954 0.0000 -41.7558 0.0000 -0.0000 0.0000 -1187.0354 -1055.3121 -1203.7545 0.0000 -0.0000 -10.0325 (A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A') (A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(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' -4467.9710389 3.166E-11 1.301E-7 0.0858232 0.1072565 -4467.8637824 -4467.8628382 -4467.935339 13.3274025,-10.3675721,-2.9598304,-2.4966379,0.,0. CS [SG(B4Cl3O1),X(B6Cl6H2)] 2.5224646 -0.3618101 0. -0.0669348 0.2757782 0. 0.365352 1.0103972 0. 0. 0. -0.1559142 0.6451887 -0.1114665 0. -0.0057663 -0.0131045 0. 0. 0. -0.0122167 0.634294 -0.558055 0. -0.5360281 0.3017779 0. 0. 0. -0.0346526 -0.0052278 0.0739506 0.0776755 0.0344757 0.0452012 0.3756998 0.1312574 0.3986399 0.8441206 -0.0052278 0.0739506 -0.0776755 0.0344757 0.0452012 -0.3756999 -0.1312574 -0.3986399 0.8441206 0.3423665 -0.3116558 0.3551696 -0.3472287 0.0948101 -0.2713043 0.4215168 -0.2360291 0.2870066 0.5562234 0.160443 -0.5143648 0.1483343 -0.0439879 -0.1704359 -0.5274624 -0.1883325 0.4079079 0.3423665 -0.3116558 -0.3551696 -0.3472287 0.0948101 0.2713043 -0.4215168 0.2360291 0.2870066 0.5562233 0.160443 0.5143648 0.1483343 -0.0439878 0.1704359 0.5274624 0.1883325 0.4079079 -0.1159759 0.3250385 0. 0.3217354 1.0153251 0. 0. 0. -0.1531429 -0.6414896 0.3844789 0. 0.3777267 -0.4255279 0. 0. 0. -0.1595391 -0.1844988 -0.0297388 -0.0910259 -0.0288093 -0.2460097 -0.2608161 -0.1034173 -0.2755735 -0.8465572 -0.567297 -0.1148633 0.3756 -0.1099593 -0.175719 0.1124125 0.3788527 0.1141604 -0.5013326 -0.567297 -0.1148633 -0.3756 -0.1099593 -0.175719 -0.1124125 -0.3788527 -0.1141604 -0.5013326 -0.1858054 -0.1795561 0. -0.1628263 -0.9514397 0. 0. 0. -0.1618543 -0.5680636 0.184721 0.2547021 0.164235 -0.3363154 -0.2502619 0.2438325 -0.2433505 -0.4311478 -0.5680636 0.184721 -0.2547021 0.164235 -0.3363154 0.2502619 -0.2438325 0.2433505 -0.4311478 -0.23654 -0.2229487 0. -0.2403903 -0.9344177 0. 0. 0. -0.1535752 -0.1844988 -0.0297388 0.0910259 -0.0288093 -0.2460097 0.2608161 0.1034173 0.2755735 -0.8465572 -0.8924334 0.0450119 0. -0.1151676 -0.3433523 0. 0. 0. -0.4721166 0.3563455 0.0580027 0.0194923 0.1366345 0.3321915 -0.1402513 -0.0244853 -0.1626697 0.3915083 0.3563455 0.0580027 -0.0194923 0.1366345 0.3321915 0.1402512 0.0244853 0.1626697 0.3915083 242.1667331|1.186125|265.2154616|0.|0.|249.6134236 0.000000181 -0.000000017 0.000000000 0.000000046 -0.000000108 0.000000000 0.000000108 0.000000136 -0.000000000 0.000000077 0.000000013 0.000000001 0.000000077 0.000000013 -0.000000001 -0.000000093 -0.000000040 0.000000002 -0.000000051 0.000000139 -0.000000000 -0.000000093 -0.000000040 -0.000000002 -0.000000051 0.000000139 0.000000000 -0.000000177 0.000000073 0.000000000 0.000000212 0.000000283 -0.000000000 0.000000136 -0.000000009 -0.000000000 -0.000000083 0.000000268 0.000000000 -0.000000083 0.000000268 -0.000000000 -0.000000351 0.000000112 0.000000000 -0.000000171 -0.000000165 0.000000000 -0.000000171 -0.000000165 -0.000000000 0.000000353 -0.000000064 -0.000000000 0.000000136 -0.000000009 0.000000000 0.000000037 -0.000000262 -0.000000000 -0.000000019 -0.000000282 -0.000000000 -0.000000019 -0.000000282 0.000000000 443.1863999999999 AuxInfo=1/0/N:10,1,7,9,3,6,8,4,5,2,15,18,13,14,11,17,16,12,19,20/E:(3,4)(6,7)(8,9)(13,14)(16,17)(18,19)/CRV:1.5,2.5,3.6,4.6,5.6,6.6,7.6,8.6,9.6,10.6,20.3/rA:22B5B6B6B6B6B6B6B6B6B5ClClClClClClClClClO3HH/rB:s1;s1;s1s2s3;s1s2s3;s2s4;s3s4s6;s2s5s6;s3s5s7s8;s6s7s8s9;s3;s4;s7;s9;s10;s8;s6;s1;s5;s2;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;