Gaussian 16 GINC-GALAXY018 SI091KUNI B10I9_para_Kr (1-) ES64L-G16RevC.01 4-Jul-2020 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 20 20 156 156 1397 (5D, 7F) def2QZVPP 11 11 C4V[C4(KrBBI),2SGV(B2I2),2SGD(B2I2)] C4V[C4(KrBBI),2SGV(B2I2),2SGD(B2I2)] RB3LYP def2QZVPP FOpt # opt=(tight,calcFC) freq=noraman b3lyp pop=npa def2qzvpp empiricaldispersion=gd3bj temperature=0 1334.0482299999999 -1 1 AuxInfo=1/0/N:10,1,6,7,8,9,4,2,3,5,14,13,16,12,15,18,11,17,19,20/E:(3,4,5,6)(7,8,9,10)(12,13,14,15)(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/rA:20B5B6B6B6B6B6B6B6B6B5IIIIIIIIIKr/rB:s1;s1;s1s2s3;s1s2s3;s2s4;s3s4s6;s2s5s6;s3s5s7s8;s6s7s8s9;s2;s8;s6;s10;s9;s7;s3;s4;s5;s1;/rC:;;;;;;;;;;;;;;;;;;;; /nfs/cluster/easybuild/software/Gaussian/g16.c01-galaxy-cuda-10.0/bin/g16 /nfs/cluster/easybuild/software/Gaussian/g16.c01-galaxy-cuda-10.0/bin/l1.exe "/scratch_zfsvol/tmp/g16/si091kuni/B10I9_para_Kr_b3lyp_def2qzvpp/Gau-16143.inp" -scrdir="/scratch_zfsvol/tmp/g16/si091kuni/B10I9_para_Kr_b3lyp_def2qzvpp/" NPROC=24 MEM=90GB CHK=/nfs/user/si091kuni/g16/chk/B10I9_para_Kr_b3lyp_def2qzvpp.chk # opt=(tight,calcFC) freq=noraman b3lyp pop=npa def2qzvpp empiricaldis 1/7=10,10=4,18=20,19=15,26=3,38=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=-5,124=41,140=1/1,2,3 4//1 5/5=2,38=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=1,40=-1/1,7 7/10=1,25=1/1,2,3,16 1/7=10,10=4,18=20,19=15,26=3/3(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=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/7=10,18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1,40=-1/1,7 99/9=1/99 B10I9_para_Kr (1-) Add virtual bond connecting atoms Kr20 and B1 Dist= 5.23D+00. 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 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 2 3 4 5 20 4 5 6 8 11 4 5 7 9 17 6 7 18 8 9 19 7 8 10 13 9 10 16 9 10 12 10 15 14 1.6749 1.6749 1.6749 1.6749 2.77 1.87 1.87 1.8048 1.8048 2.1662 1.87 1.87 1.8048 1.8048 2.1662 1.8048 1.8048 2.1662 1.8048 1.8048 2.1662 1.8527 1.8527 1.693 2.161 1.8527 1.693 2.161 1.8527 1.693 2.161 1.693 2.161 2.1356 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 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 3 20 20 5 20 20 6 8 11 5 8 11 6 11 11 11 7 9 17 5 9 17 7 17 17 17 6 7 18 3 7 18 6 18 18 18 8 9 19 3 9 19 8 19 19 19 7 10 13 8 10 13 8 13 13 13 6 10 16 9 10 16 9 16 16 16 9 10 12 6 10 12 9 12 12 12 8 10 15 7 10 15 8 15 15 15 9 14 8 14 14 14 104.2658 127.8671 127.8671 104.2658 127.8671 127.8671 109.6411 109.6411 117.3921 90.0 101.9943 129.9562 101.9943 129.9562 123.1262 123.1262 109.6411 109.6411 117.3921 90.0 101.9943 129.9562 101.9943 129.9562 123.1262 123.1262 109.6411 109.6411 117.3921 90.0 101.9943 129.9562 101.9943 129.9562 123.1262 123.1262 109.6411 109.6411 117.3921 90.0 101.9943 129.9562 101.9943 129.9562 123.1262 123.1262 102.6722 111.3918 120.1819 102.6722 111.3918 120.1819 90.0 130.9884 130.9884 118.7601 102.6722 111.3918 120.1819 102.6722 111.3918 120.1819 90.0 130.9884 130.9884 118.7601 102.6722 111.3918 120.1819 102.6722 111.3918 120.1819 90.0 130.9884 130.9884 118.7601 102.6722 111.3918 120.1819 102.6722 111.3918 120.1819 90.0 130.9884 130.9884 118.7601 101.3953 129.3024 101.3953 129.3024 129.3024 129.3024 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 20 20 20 2 2 2 20 20 20 5 5 5 20 20 20 4 4 4 20 20 20 5 5 5 8 8 8 11 11 11 4 4 4 6 6 6 11 11 11 1 1 1 5 5 5 11 11 11 1 1 1 4 4 4 11 11 11 5 5 5 9 9 9 17 17 17 4 4 4 7 7 7 17 17 17 1 1 1 5 5 5 17 17 17 1 1 1 4 4 4 17 17 17 1 1 1 3 3 3 18 18 18 1 1 1 2 2 2 18 18 18 1 1 1 3 3 3 19 19 19 1 1 1 2 2 2 19 19 19 2 2 2 8 8 8 13 13 13 4 4 4 7 7 7 13 13 13 2 2 4 4 13 13 4 4 4 6 6 6 16 16 16 3 3 4 4 16 16 2 2 2 6 6 6 12 12 12 2 2 5 5 12 12 3 3 5 5 15 15 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 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 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 11 6 8 11 7 9 17 7 9 17 6 7 18 6 7 18 8 9 19 8 9 19 3 7 18 3 7 18 3 7 18 3 9 19 3 9 19 3 9 19 7 10 13 7 10 13 7 10 13 9 10 12 9 10 12 9 10 12 2 6 18 2 6 18 2 6 18 2 8 19 2 8 19 2 8 19 6 10 16 6 10 16 6 10 16 8 10 15 8 10 15 8 10 15 8 10 13 8 10 13 8 10 13 9 10 16 9 10 16 9 10 16 6 10 12 6 10 12 6 10 12 7 10 15 7 10 15 7 10 15 3 9 16 3 9 16 3 9 16 5 9 12 5 9 12 5 9 12 9 14 9 14 9 14 5 8 15 5 8 15 5 8 15 8 14 8 14 8 14 3 7 15 3 7 15 3 7 15 7 14 7 14 7 14 6 14 6 14 6 14 -33.023 33.023 180.0 146.977 -146.977 0.0 33.023 -33.023 180.0 -146.977 146.977 0.0 33.023 -33.023 180.0 -146.977 146.977 0.0 -33.023 33.023 180.0 146.977 -146.977 0.0 0.0 58.0204 -146.9083 -58.0204 0.0 155.0713 146.9083 -155.0713 0.0 0.0 -58.0204 146.9083 58.0204 0.0 -155.0713 -146.9083 155.0713 0.0 20.0522 79.1051 -135.2446 -37.9351 21.1178 166.7681 164.7577 -136.1894 9.4609 -20.0522 -79.1051 135.2446 37.9351 -21.1178 -166.7681 -164.7577 136.1894 -9.4609 0.0 -58.0204 146.9083 58.0204 0.0 -155.0713 -146.9083 155.0713 0.0 0.0 58.0204 -146.9083 -58.0204 0.0 155.0713 146.9083 -155.0713 0.0 -20.0522 -79.1051 135.2446 37.9351 -21.1178 -166.7681 -164.7577 136.1894 -9.4609 20.0522 79.1051 -135.2446 -37.9351 21.1178 166.7681 164.7577 -136.1894 9.4609 -20.0522 -79.1051 135.2446 37.9351 -21.1178 -166.7681 -164.7577 136.1894 -9.4609 20.0522 79.1051 -135.2446 -37.9351 21.1178 166.7681 164.7577 -136.1894 9.4609 20.0522 79.1051 -135.2446 -37.9351 21.1178 166.7681 164.7577 -136.1894 9.4609 -20.0522 -79.1051 135.2446 37.9351 -21.1178 -166.7681 -164.7577 136.1894 -9.4609 0.0 58.2589 -151.4064 -58.2589 0.0 150.3348 151.4064 -150.3348 0.0 0.0 -58.2589 151.4064 58.2589 0.0 -150.3348 -151.4064 150.3348 0.0 -33.8062 146.1938 33.8062 -146.1938 180.0 0.0 0.0 58.2589 -151.4064 -58.2589 0.0 150.3348 151.4064 -150.3348 0.0 33.8062 -146.1938 -33.8062 146.1938 180.0 0.0 0.0 -58.2589 151.4064 58.2589 0.0 -150.3348 -151.4064 150.3348 0.0 33.8062 -146.1938 -33.8062 146.1938 180.0 0.0 -33.8062 146.1938 33.8062 -146.1938 180.0 0.0 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 563 334 435 435 A1 A2 B1 B2 434 273 345 345 A1 A2 B1 B2 2739 1767 5190.8987237151 8 4.00e+00 60 F Berny optimization. local minimum Step number 13 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00355 0.00355 0.00682 0.00682 0.00791 0.00836 0.01077 0.01077 0.01085 0.01171 0.01171 0.01190 0.01305 0.01305 0.01310 0.01320 0.01709 0.01709 0.01964 0.02004 0.02004 0.02017 0.02178 0.02252 0.02252 0.02280 0.02461 0.03417 0.03945 0.03945 0.04177 0.04249 0.04435 0.05395 0.05395 0.06045 0.06177 0.06361 0.07462 0.07462 0.08386 0.08855 0.08855 0.10053 0.11905 0.13651 0.13651 0.13951 0.13966 0.13966 0.14064 0.14099 0.14170 0.15267 -4.93017614e-12 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 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 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 3.10097 3.10097 3.10097 3.10097 3.97910 3.53895 3.53895 3.42146 3.42146 4.09206 3.53895 3.53895 3.42146 3.42146 4.09206 3.42146 3.42146 4.09206 3.42146 3.42146 4.09206 3.50293 3.50293 3.18736 4.08953 3.50293 3.18736 4.08953 3.50293 3.18736 4.08953 3.18736 4.08953 4.05000 1.87803 2.20258 2.20258 1.87803 2.20258 2.20258 1.88954 1.88954 2.06375 1.57080 1.77907 2.26259 1.77907 2.26259 2.16074 2.16074 1.88954 1.88954 2.06375 1.57080 1.77907 2.26259 1.77907 2.26259 2.16074 2.16074 1.88954 1.88954 2.06375 1.57080 1.77907 2.26259 1.77907 2.26259 2.16074 2.16074 1.88954 1.88954 2.06375 1.57080 1.77907 2.26259 1.77907 2.26259 2.16074 2.16074 1.79208 1.94122 2.09328 1.79208 1.94122 2.09328 1.57080 2.28771 2.28771 2.08238 1.79208 1.94122 2.09328 1.79208 1.94122 2.09328 1.57080 2.28771 2.28771 2.08238 1.79208 1.94122 2.09328 1.79208 1.94122 2.09328 1.57080 2.28771 2.28771 2.08238 1.79208 1.94122 2.09328 1.79208 1.94122 2.09328 1.57080 2.28771 2.28771 2.08238 1.78014 2.25152 1.78014 2.25152 2.25152 2.25152 -0.56932 0.56932 3.14159 2.57227 -2.57227 -0.00000 0.56932 -0.56932 3.14159 -2.57227 2.57227 -0.00000 0.56932 -0.56932 3.14159 -2.57227 2.57227 0.00000 -0.56932 0.56932 3.14159 2.57227 -2.57227 -0.00000 0.00000 1.01385 -2.54696 -1.01385 -0.00000 2.72237 2.54696 -2.72237 0.00000 0.00000 -1.01385 2.54696 1.01385 -0.00000 -2.72237 -2.54696 2.72237 -0.00000 0.33240 1.36003 -2.37384 -0.66270 0.36493 2.91425 2.86570 -2.38986 0.15946 -0.33240 -1.36003 2.37384 0.66270 -0.36493 -2.91425 -2.86570 2.38986 -0.15946 0.00000 -1.01385 2.54696 1.01385 -0.00000 -2.72237 -2.54696 2.72237 -0.00000 0.00000 1.01385 -2.54696 -1.01385 -0.00000 2.72237 2.54696 -2.72237 -0.00000 -0.33240 -1.36003 2.37384 0.66270 -0.36493 -2.91425 -2.86570 2.38986 -0.15946 0.33240 1.36003 -2.37384 -0.66270 0.36493 2.91425 2.86570 -2.38986 0.15946 -0.33240 -1.36003 2.37384 0.66270 -0.36493 -2.91425 -2.86570 2.38986 -0.15946 0.33240 1.36003 -2.37384 -0.66270 0.36493 2.91425 2.86570 -2.38986 0.15946 0.33240 1.36003 -2.37384 -0.66270 0.36493 2.91425 2.86570 -2.38986 0.15946 -0.33240 -1.36003 2.37384 0.66270 -0.36493 -2.91425 -2.86570 2.38986 -0.15946 -0.00000 1.01843 -2.63545 -1.01843 0.00000 2.62930 2.63545 -2.62930 0.00000 0.00000 -1.01843 2.63545 1.01843 0.00000 -2.62930 -2.63545 2.62930 -0.00000 -0.58812 2.55347 0.58812 -2.55347 3.14159 0.00000 0.00000 1.01843 -2.63545 -1.01843 0.00000 2.62930 2.63545 -2.62930 0.00000 0.58812 -2.55347 -0.58812 2.55347 3.14159 0.00000 -0.00000 -1.01843 2.63545 1.01843 0.00000 -2.62930 -2.63545 2.62930 0.00000 0.58812 -2.55347 -0.58812 2.55347 3.14159 -0.00000 -0.58812 2.55347 0.58812 -2.55347 3.14159 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 3.10098 3.10098 3.10098 3.10098 3.97909 3.53895 3.53895 3.42146 3.42146 4.09206 3.53895 3.53895 3.42146 3.42146 4.09206 3.42146 3.42146 4.09206 3.42146 3.42146 4.09206 3.50293 3.50293 3.18736 4.08953 3.50293 3.18736 4.08953 3.50293 3.18736 4.08953 3.18736 4.08953 4.05000 1.87803 2.20258 2.20258 1.87803 2.20258 2.20258 1.88954 1.88954 2.06375 1.57080 1.77907 2.26259 1.77907 2.26259 2.16074 2.16074 1.88954 1.88954 2.06375 1.57080 1.77907 2.26259 1.77907 2.26259 2.16074 2.16074 1.88954 1.88954 2.06375 1.57080 1.77907 2.26259 1.77907 2.26259 2.16074 2.16074 1.88954 1.88954 2.06375 1.57080 1.77907 2.26259 1.77907 2.26259 2.16074 2.16074 1.79208 1.94122 2.09328 1.79208 1.94122 2.09328 1.57080 2.28771 2.28771 2.08238 1.79208 1.94122 2.09328 1.79208 1.94122 2.09328 1.57080 2.28771 2.28771 2.08238 1.79208 1.94122 2.09328 1.79208 1.94122 2.09328 1.57080 2.28771 2.28771 2.08238 1.79208 1.94122 2.09328 1.79208 1.94122 2.09328 1.57080 2.28771 2.28771 2.08238 1.78014 2.25152 1.78014 2.25152 2.25152 2.25152 -0.56932 0.56932 3.14159 2.57227 -2.57227 0.00000 0.56932 -0.56932 3.14159 -2.57227 2.57227 0.00000 0.56932 -0.56932 3.14159 -2.57227 2.57227 0.00000 -0.56932 0.56932 3.14159 2.57227 -2.57227 0.00000 0.00000 1.01385 -2.54696 -1.01385 0.00000 2.72237 2.54696 -2.72237 0.00000 0.00000 -1.01385 2.54696 1.01385 0.00000 -2.72237 -2.54696 2.72237 0.00000 0.33240 1.36003 -2.37384 -0.66270 0.36493 2.91425 2.86570 -2.38986 0.15946 -0.33240 -1.36003 2.37384 0.66270 -0.36493 -2.91425 -2.86570 2.38986 -0.15946 0.00000 -1.01385 2.54696 1.01385 0.00000 -2.72237 -2.54696 2.72237 0.00000 0.00000 1.01385 -2.54696 -1.01385 0.00000 2.72237 2.54696 -2.72237 0.00000 -0.33240 -1.36003 2.37384 0.66270 -0.36493 -2.91425 -2.86570 2.38986 -0.15946 0.33240 1.36003 -2.37384 -0.66270 0.36493 2.91425 2.86570 -2.38986 0.15946 -0.33240 -1.36003 2.37384 0.66270 -0.36493 -2.91425 -2.86570 2.38986 -0.15946 0.33240 1.36003 -2.37384 -0.66270 0.36493 2.91425 2.86570 -2.38986 0.15946 0.33240 1.36003 -2.37384 -0.66270 0.36493 2.91425 2.86570 -2.38986 0.15946 -0.33240 -1.36003 2.37384 0.66270 -0.36493 -2.91425 -2.86570 2.38986 -0.15946 -0.00000 1.01843 -2.63545 -1.01843 0.00000 2.62930 2.63545 -2.62930 0.00000 0.00000 -1.01843 2.63545 1.01843 0.00000 -2.62930 -2.63545 2.62930 0.00000 -0.58812 2.55347 0.58812 -2.55347 3.14159 0.00000 0.00000 1.01843 -2.63545 -1.01843 0.00000 2.62930 2.63545 -2.62930 0.00000 0.58812 -2.55347 -0.58812 2.55347 3.14159 0.00000 -0.00000 -1.01843 2.63545 1.01843 0.00000 -2.62930 -2.63545 2.62930 0.00000 0.58812 -2.55347 -0.58812 2.55347 3.14159 0.00000 -0.58812 2.55347 0.58812 -2.55347 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000010 0.000001 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -4.572338e-12 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 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 2 3 4 5 20 4 5 6 8 11 4 5 7 9 17 6 7 18 8 9 19 7 8 10 13 9 10 16 9 10 12 10 15 14 1.641 1.641 1.641 1.641 2.1056 1.8727 1.8727 1.8106 1.8106 2.1654 1.8727 1.8727 1.8106 1.8106 2.1654 1.8106 1.8106 2.1654 1.8106 1.8106 2.1654 1.8537 1.8537 1.6867 2.1641 1.8537 1.6867 2.1641 1.8537 1.6867 2.1641 1.6867 2.1641 2.1432 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 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 3 20 20 5 20 20 6 8 11 5 8 11 6 11 11 11 7 9 17 5 9 17 7 17 17 17 6 7 18 3 7 18 6 18 18 18 8 9 19 3 9 19 8 19 19 19 7 10 13 8 10 13 8 13 13 13 6 10 16 9 10 16 9 16 16 16 9 10 12 6 10 12 9 12 12 12 8 10 15 7 10 15 8 15 15 15 9 14 8 14 14 14 107.6034 126.1983 126.1983 107.6034 126.1983 126.1983 108.2629 108.2629 118.2443 90.0 101.9334 129.6368 101.9334 129.6368 123.8011 123.8011 108.2629 108.2629 118.2443 90.0 101.9334 129.6368 101.9334 129.6368 123.8011 123.8011 108.2629 108.2629 118.2443 90.0 101.9334 129.6368 101.9334 129.6368 123.8011 123.8011 108.2629 108.2629 118.2443 90.0 101.9334 129.6368 101.9334 129.6368 123.8011 123.8011 102.6787 111.2239 119.9359 102.6787 111.2239 119.9359 90.0 131.0762 131.0762 119.3117 102.6787 111.2239 119.9359 102.6787 111.2239 119.9359 90.0 131.0762 131.0762 119.3117 102.6787 111.2239 119.9359 102.6787 111.2239 119.9359 90.0 131.0762 131.0762 119.3117 102.6787 111.2239 119.9359 102.6787 111.2239 119.9359 90.0 131.0762 131.0762 119.3117 101.9945 129.0028 101.9945 129.0028 129.0028 129.0028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 20 20 20 2 2 2 20 20 20 5 5 5 20 20 20 4 4 4 20 20 20 5 5 5 8 8 8 11 11 11 4 4 4 6 6 6 11 11 11 1 1 1 5 5 5 11 11 11 1 1 1 4 4 4 11 11 11 5 5 5 9 9 9 17 17 17 4 4 4 7 7 7 17 17 17 1 1 1 5 5 5 17 17 17 1 1 1 4 4 4 17 17 17 1 1 1 3 3 3 18 18 18 1 1 1 2 2 2 18 18 18 1 1 1 3 3 3 19 19 19 1 1 1 2 2 2 19 19 19 2 2 2 8 8 8 13 13 13 4 4 4 7 7 7 13 13 13 2 2 4 4 13 13 4 4 4 6 6 6 16 16 16 3 3 4 4 16 16 2 2 2 6 6 6 12 12 12 2 2 5 5 12 12 3 3 5 5 15 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 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 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 11 6 8 11 7 9 17 7 9 17 6 7 18 6 7 18 8 9 19 8 9 19 3 7 18 3 7 18 3 7 18 3 9 19 3 9 19 3 9 19 7 10 13 7 10 13 7 10 13 9 10 12 9 10 12 9 10 12 2 6 18 2 6 18 2 6 18 2 8 19 2 8 19 2 8 19 6 10 16 6 10 16 6 10 16 8 10 15 8 10 15 8 10 15 8 10 13 8 10 13 8 10 13 9 10 16 9 10 16 9 10 16 6 10 12 6 10 12 6 10 12 7 10 15 7 10 15 7 10 15 3 9 16 3 9 16 3 9 16 5 9 12 5 9 12 5 9 12 9 14 9 14 9 14 5 8 15 5 8 15 5 8 15 8 14 8 14 8 14 3 7 15 3 7 15 3 7 15 7 14 7 14 7 14 6 14 6 14 6 -32.6196 32.6196 180.0 147.3804 -147.3804 0.0 32.6196 -32.6196 180.0 -147.3804 147.3804 0.0 32.6196 -32.6196 180.0 -147.3804 147.3804 0.0 -32.6196 32.6196 180.0 147.3804 -147.3804 0.0 0.0 58.0895 -145.9301 -58.0895 0.0 155.9804 145.9301 -155.9804 0.0 0.0 -58.0895 145.9301 58.0895 0.0 -155.9804 -145.9301 155.9804 0.0 19.0453 77.9239 -136.0108 -37.9699 20.9088 166.974 164.1924 -136.9289 9.1363 -19.0453 -77.9239 136.0108 37.9699 -20.9088 -166.974 -164.1924 136.9289 -9.1363 0.0 -58.0895 145.9301 58.0895 0.0 -155.9804 -145.9301 155.9804 0.0 0.0 58.0895 -145.9301 -58.0895 0.0 155.9804 145.9301 -155.9804 0.0 -19.0453 -77.9239 136.0108 37.9699 -20.9088 -166.974 -164.1924 136.9289 -9.1363 19.0453 77.9239 -136.0108 -37.9699 20.9088 166.974 164.1924 -136.9289 9.1363 -19.0453 -77.9239 136.0108 37.9699 -20.9088 -166.974 -164.1924 136.9289 -9.1363 19.0453 77.9239 -136.0108 -37.9699 20.9088 166.974 164.1924 -136.9289 9.1363 19.0453 77.9239 -136.0108 -37.9699 20.9088 166.974 164.1924 -136.9289 9.1363 -19.0453 -77.9239 136.0108 37.9699 -20.9088 -166.974 -164.1924 136.9289 -9.1363 0.0 58.352 -151.0002 -58.352 0.0 150.6478 151.0002 -150.6478 0.0 0.0 -58.352 151.0002 58.352 0.0 -150.6478 -151.0002 150.6478 0.0 -33.697 146.303 33.697 -146.303 180.0 0.0 0.0 58.352 -151.0002 -58.352 0.0 150.6478 151.0002 -150.6478 0.0 33.697 -146.303 -33.697 146.303 180.0 0.0 0.0 -58.352 151.0002 58.352 0.0 -150.6478 -151.0002 150.6478 0.0 33.697 -146.303 -33.697 146.303 180.0 0.0 -33.697 146.303 33.697 -146.303 180.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1334.0482299999999 AuxInfo=1/0/N:10,1,6,7,8,9,4,2,3,5,14,13,16,12,15,18,11,17,19,20/E:(3,4,5,6)(7,8,9,10)(12,13,14,15)(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/rA:20B5B6B6B6B6B6B6B6B6B5IIIIIIIIIKr/rB:s1;s1;s1s2s3;s1s2s3;s2s4;s3s4s6;s2s5s6;s3s5s7s8;s6s7s8s9;s2;s8;s6;s10;s9;s7;s3;s4;s5;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.674934 0.000000 1.674934 2.644509 0.000000 1.674934 1.869950 1.869950 0.000000 1.674934 1.869950 1.869950 2.644509 0.000000 2.845134 1.804781 2.855983 1.804781 2.855983 0.000000 2.845134 2.855983 1.804781 1.804781 2.855983 1.852671 0.000000 2.845134 1.804781 2.855983 2.855983 1.804781 1.852671 2.620072 0.000000 2.845134 2.855983 1.804781 2.855983 1.804781 2.620072 1.852671 1.852671 0.000000 3.597930 2.890024 2.890024 2.890024 2.890024 1.692959 1.692959 1.692959 1.692959 0.000000 3.291847 2.166180 4.700117 3.659470 3.659470 3.496071 4.940811 3.496071 4.940811 4.786092 0.000000 4.700463 3.442157 4.923863 4.923863 3.442157 3.654315 4.694498 2.160957 3.654315 3.325100 4.086629 0.000000 4.700463 3.442157 4.923863 3.442157 4.923863 2.160957 3.654315 3.654315 4.694498 3.325100 4.086629 4.687442 0.000000 5.733552 4.887675 4.887675 4.887675 4.887675 3.465145 3.465145 3.465145 3.465145 2.135622 6.505076 4.092571 4.092571 0.000000 4.700463 4.923863 3.442157 4.923863 3.442157 4.694498 3.654315 3.654315 2.160957 3.325100 6.894939 4.687442 6.629044 4.092571 0.000000 4.700463 4.923863 3.442157 3.442157 4.923863 3.654315 2.160957 4.694498 3.654315 3.325100 6.894939 6.629044 4.687442 4.092571 4.687442 0.000000 3.291847 4.700117 2.166180 3.659470 3.659470 4.940811 3.496071 4.940811 3.496071 4.786092 6.579204 6.894939 6.894939 6.505076 4.086629 4.086629 0.000000 3.291847 3.659470 3.659470 2.166180 4.700117 3.496071 3.496071 4.940811 4.940811 4.786092 4.652200 6.894939 4.086629 6.505076 6.894939 4.086629 4.652200 0.000000 3.291847 3.659470 3.659470 4.700117 2.166180 4.940811 4.940811 3.496071 3.496071 4.786092 4.652200 4.086629 6.894939 6.505076 4.086629 6.894939 4.652200 6.579204 0.000000 2.770000 4.021708 4.021708 4.021708 4.021708 5.455222 5.455222 5.455222 5.455222 6.367930 4.379790 6.944896 6.944896 8.503552 6.944896 6.944896 4.379790 4.379790 4.379790 0.000000 B10I9Kr(1-) C4V 8 C2V 4 C2V 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1334.0482299999999 AuxInfo=1/0/N:10,1,6,7,8,9,4,2,3,5,14,13,16,12,15,18,11,17,19,20/E:(3,4,5,6)(7,8,9,10)(12,13,14,15)(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/rA:20B5B6B6B6B6B6B6B6B6B5IIIIIIIIIKr/rB:s1;s1;s1s2s3;s1s2s3;s2s4;s3s4s6;s2s5s6;s3s5s7s8;s6s7s8s9;s2;s8;s6;s10;s9;s7;s3;s4;s5;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.0450342 0.0418730 0.0418730 -512.73983 -67.09589 -60.67165 -60.67084 -60.67084 -9.61355 -7.31691 -7.31448 -7.31448 -6.74198 -6.74198 -6.74198 -6.74198 -6.72851 -6.72851 -6.72851 -6.72851 -6.72781 -6.72395 -6.71143 -6.71130 -6.71130 -6.71114 -6.69953 -6.69937 -6.69937 -6.69921 -6.66398 -4.76439 -4.76439 -4.76439 -4.76439 -4.75607 -4.75607 -4.75607 -4.75607 -4.75592 -4.75592 -4.75592 -4.75592 -4.75086 -4.75086 -4.75086 -4.75086 -4.74637 -4.74287 -4.74287 -4.74287 -4.74287 -4.74226 -4.74226 -4.74226 -4.74226 -4.73798 -4.73798 -3.19335 -3.19269 -3.19269 -3.19075 -3.19075 -1.81329 -1.81329 -1.81329 -1.81329 -1.81030 -1.81030 -1.81030 -1.81030 -1.81019 -1.81019 -1.81019 -1.81019 -1.80293 -1.80293 -1.80293 -1.80293 -1.80293 -1.80293 -1.80293 -1.80293 -1.79981 -1.79981 -1.79981 -1.79981 -1.79703 -1.79703 -1.79703 -1.79703 -1.79652 -1.79652 -1.79652 -1.79652 -1.79538 -1.79223 -1.79223 -1.78955 -1.78955 -1.78955 -1.78954 -1.78954 -1.78954 -1.78954 -1.78954 -1.78492 -1.78491 -0.85338 -0.72683 -0.61808 -0.61716 -0.61716 -0.60334 -0.60097 -0.59395 -0.59395 -0.59110 -0.58378 -0.54880 -0.49241 -0.49241 -0.39479 -0.36432 -0.36432 -0.35433 -0.34083 -0.34083 -0.33231 -0.33093 -0.31985 -0.26349 -0.25666 -0.25666 -0.24594 -0.24594 -0.24458 -0.23879 -0.23774 -0.23585 -0.23585 -0.18000 -0.17945 -0.17945 -0.17840 -0.17349 -0.17100 -0.17100 -0.16737 -0.16114 -0.16114 -0.16077 -0.15852 -0.15529 -0.15226 -0.14373 -0.14373 -0.13989 -0.13989 -0.06628 0.02767 0.04214 0.04214 0.08700 0.08995 0.08995 0.09181 0.09416 0.09689 0.11751 0.12082 0.12082 0.12083 0.12944 0.12944 0.14694 0.15162 0.15286 0.15513 0.15541 0.15541 0.15815 0.16478 0.16528 0.17049 0.17049 0.17632 0.17632 0.17892 0.18503 0.19047 0.19358 0.19417 0.19583 0.19583 0.19625 0.19975 0.19975 0.20705 0.21084 0.21933 0.21933 0.22268 0.22268 0.22408 0.22420 0.23001 0.23068 0.23589 0.23589 0.23799 0.24234 0.24577 0.24577 0.24797 0.24797 0.25741 0.25829 0.26148 0.26148 0.26247 0.27169 0.27169 0.27391 0.27635 0.28086 0.28086 0.29760 0.30503 0.30503 0.30544 0.31696 0.32011 0.32975 0.32975 0.33954 0.34583 0.35017 0.35018 0.35680 0.35680 0.35868 0.35888 0.36159 0.36856 0.37104 0.37123 0.37123 0.37243 0.37243 0.37552 0.38006 0.38034 0.38034 0.38895 0.38895 0.39293 0.39502 0.40081 0.40081 0.40825 0.40825 0.41205 0.41562 0.42847 0.42847 0.43004 0.43009 0.43769 0.44562 0.44562 0.44625 0.44691 0.44870 0.44977 0.46307 0.46307 0.46777 0.46777 0.47562 0.47611 0.48365 0.48972 0.49162 0.49162 0.49268 0.49309 0.49545 0.49545 0.50022 0.50299 0.50299 0.50458 0.50481 0.50579 0.51269 0.51269 0.51770 0.52199 0.52199 0.52432 0.53088 0.53278 0.53728 0.53728 0.53970 0.54582 0.54830 0.54877 0.54877 0.54878 0.56140 0.56434 0.56434 0.56870 0.56870 0.57370 0.57370 0.57946 0.59365 0.59365 0.59502 0.60131 0.60311 0.61629 0.62520 0.62520 0.62570 0.62918 0.63098 0.63404 0.64274 0.64274 0.66816 0.67034 0.67034 0.67702 0.68415 0.69692 0.69926 0.69926 0.70274 0.70682 0.70682 0.70786 0.71051 0.71611 0.71611 0.71754 0.72220 0.72220 0.72364 0.72437 0.72916 0.72916 0.72964 0.73306 0.73710 0.74122 0.74677 0.75628 0.75628 0.76036 0.76465 0.76767 0.76767 0.77329 0.78487 0.78543 0.78543 0.78864 0.79806 0.79806 0.80940 0.80940 0.80960 0.81297 0.82290 0.82290 0.82553 0.82767 0.82793 0.83183 0.83853 0.83853 0.84491 0.85473 0.85473 0.85681 0.85840 0.86383 0.86647 0.87042 0.87042 0.87550 0.88045 0.88045 0.88323 0.88498 0.90004 0.90253 0.90362 0.90362 0.90801 0.90801 0.91419 0.91445 0.91445 0.91462 0.92603 0.92947 0.93286 0.93439 0.94674 0.94674 0.95539 0.96159 0.96159 0.96823 0.97068 0.97176 0.97176 0.97307 0.97752 0.97752 0.99045 0.99367 0.99522 0.99625 0.99663 0.99735 0.99735 1.00105 1.00105 1.00407 1.02383 1.02383 1.03110 1.03110 1.03594 1.04993 1.05727 1.06069 1.06106 1.06366 1.06366 1.06393 1.06807 1.06807 1.06976 1.07027 1.07153 1.07153 1.07464 1.07735 1.08726 1.08726 1.09245 1.09514 1.09514 1.09852 1.10143 1.10176 1.11051 1.11136 1.11136 1.11358 1.11692 1.11692 1.12051 1.12135 1.12296 1.12387 1.12746 1.13491 1.13491 1.14421 1.14421 1.14747 1.15368 1.15577 1.15577 1.16153 1.16762 1.16762 1.16805 1.17127 1.17642 1.18686 1.18701 1.18701 1.18869 1.19297 1.19297 1.19845 1.20545 1.21062 1.21062 1.21930 1.22517 1.22517 1.22918 1.22927 1.23142 1.23524 1.23524 1.23539 1.25451 1.25451 1.26108 1.27543 1.27580 1.27580 1.29109 1.29109 1.30053 1.30053 1.30646 1.30927 1.30927 1.31055 1.31561 1.32871 1.33218 1.33218 1.33379 1.33403 1.33453 1.33967 1.34772 1.34772 1.34773 1.34811 1.36067 1.37118 1.38021 1.38021 1.39136 1.39478 1.39865 1.39970 1.39970 1.40160 1.40160 1.40879 1.42543 1.42767 1.42767 1.43144 1.43566 1.43672 1.43672 1.43780 1.43780 1.44015 1.44504 1.44504 1.44974 1.45663 1.46084 1.46084 1.46210 1.46714 1.46714 1.46779 1.46953 1.47817 1.47817 1.48020 1.48506 1.49664 1.49799 1.50226 1.50226 1.50924 1.52167 1.52559 1.52638 1.53034 1.53104 1.53622 1.54012 1.54012 1.55096 1.55096 1.55778 1.55875 1.56558 1.57180 1.57180 1.57459 1.57459 1.58827 1.58831 1.58878 1.58878 1.59379 1.59379 1.59646 1.60122 1.60735 1.60922 1.61076 1.61076 1.62784 1.63458 1.64333 1.64341 1.64341 1.65498 1.65498 1.65596 1.65804 1.65804 1.66396 1.66564 1.67105 1.67105 1.67157 1.67420 1.67953 1.68328 1.68449 1.68627 1.68627 1.68922 1.70042 1.70262 1.70953 1.70953 1.70976 1.71048 1.72833 1.72833 1.73657 1.73734 1.73734 1.73877 1.76103 1.76103 1.76826 1.76833 1.77729 1.77729 1.78251 1.78668 1.79476 1.79692 1.79692 1.82075 1.82184 1.82184 1.82218 1.82275 1.82541 1.83415 1.85319 1.85319 1.85839 1.85872 1.86487 1.86487 1.88009 1.88577 1.88577 1.88634 1.89729 1.89729 1.90922 1.91321 1.91321 1.92921 1.93036 1.93317 1.93779 1.93952 1.94605 1.94605 1.95256 1.95455 1.95875 1.95875 1.97138 1.97138 1.97743 1.97929 1.98057 1.98057 1.98484 1.98786 1.99315 1.99363 2.00506 2.00575 2.00661 2.00661 2.00920 2.00920 2.01878 2.01896 2.01896 2.01955 2.02141 2.02694 2.03040 2.03040 2.06065 2.06065 2.06431 2.06562 2.06986 2.07396 2.07396 2.07915 2.08185 2.09187 2.09251 2.09251 2.09895 2.10231 2.10707 2.10739 2.10819 2.10819 2.12284 2.12284 2.12999 2.12999 2.14115 2.14940 2.15795 2.17153 2.17153 2.17379 2.17685 2.17685 2.18699 2.20179 2.20401 2.20401 2.21446 2.21773 2.21773 2.22751 2.23182 2.23328 2.23446 2.23446 2.25614 2.25614 2.26211 2.26817 2.26858 2.27979 2.27979 2.28460 2.28541 2.29501 2.32906 2.34815 2.34815 2.35523 2.37331 2.37331 2.37589 2.38649 2.39204 2.39204 2.39365 2.40312 2.42056 2.43193 2.43193 2.43589 2.44793 2.44974 2.45306 2.45609 2.45609 2.46468 2.46468 2.48051 2.50111 2.50111 2.50111 2.50858 2.51063 2.51063 2.52002 2.52299 2.52575 2.54957 2.54957 2.57368 2.57368 2.59664 2.60481 2.60796 2.60898 2.61436 2.61436 2.62703 2.64807 2.65072 2.70274 2.70274 2.71704 2.71704 2.72747 2.74422 2.74422 2.76073 2.76850 2.76920 2.76920 2.77979 2.78932 2.80292 2.80462 2.81433 2.81433 2.82142 2.83133 2.83133 2.83284 2.84097 2.84202 2.84375 2.84548 2.85230 2.85230 2.87047 2.87649 2.87817 2.88282 2.88282 2.88361 2.88915 2.89401 2.89401 2.90861 2.92176 2.93180 2.93180 2.93647 2.93647 2.94406 2.95323 2.95453 2.97659 2.99284 3.00033 3.00770 3.00770 3.02726 3.02726 3.04006 3.04110 3.04706 3.04858 3.04858 3.04869 3.05521 3.05521 3.05980 3.07515 3.07623 3.08431 3.08431 3.09909 3.09909 3.10822 3.10822 3.11880 3.12103 3.12800 3.13039 3.13755 3.17003 3.18438 3.18438 3.18670 3.18890 3.18890 3.19505 3.22540 3.22879 3.22989 3.22989 3.23794 3.23794 3.25620 3.26195 3.26562 3.27261 3.27261 3.27302 3.28677 3.28677 3.30180 3.30180 3.30972 3.31063 3.31822 3.32129 3.32695 3.32854 3.33291 3.33291 3.35554 3.35554 3.35825 3.36742 3.36858 3.37401 3.37401 3.37554 3.37554 3.37956 3.39139 3.40691 3.40795 3.41813 3.41813 3.42143 3.42143 3.42493 3.43737 3.44480 3.44521 3.44521 3.45120 3.45120 3.45486 3.45542 3.45542 3.46372 3.46981 3.46981 3.47101 3.47447 3.47500 3.48331 3.48625 3.49045 3.49045 3.49145 3.49212 3.50068 3.50263 3.50263 3.50594 3.51930 3.52008 3.52771 3.52771 3.54418 3.54956 3.55049 3.55049 3.55396 3.56262 3.56431 3.56431 3.57569 3.57569 3.57937 3.57937 3.58510 3.58588 3.58980 3.60020 3.60158 3.60158 3.60635 3.60635 3.61382 3.61973 3.62976 3.63165 3.63511 3.63614 3.63614 3.64459 3.64459 3.64619 3.65256 3.65552 3.65956 3.65956 3.66837 3.67540 3.67540 3.69525 3.69742 3.70864 3.71185 3.72763 3.72763 3.73267 3.73471 3.74580 3.74839 3.74839 3.76189 3.76189 3.76799 3.79396 3.80868 3.80868 3.81003 3.81436 3.82081 3.82081 3.82246 3.82414 3.83020 3.83020 3.85555 3.85555 3.88906 3.89764 3.89764 3.91830 3.93288 3.94648 3.95729 3.96140 3.96140 3.98492 4.00366 4.00366 4.02184 4.03928 4.03928 4.05806 4.07458 4.07763 4.07837 4.10193 4.10193 4.10664 4.11270 4.13004 4.13703 4.14921 4.14921 4.14982 4.15079 4.16547 4.16547 4.21255 4.21255 4.21988 4.22907 4.22980 4.24443 4.24443 4.25142 4.26401 4.27499 4.27499 4.28865 4.30147 4.31186 4.33202 4.33202 4.34551 4.34551 4.35398 4.35398 4.35485 4.35862 4.38287 4.38287 4.39415 4.41391 4.42215 4.42215 4.42365 4.44722 4.45809 4.47574 4.47574 4.48530 4.50871 4.50871 4.51887 4.54022 4.54271 4.54271 4.54998 4.55719 4.55719 4.56447 4.56798 4.59140 4.59140 4.59917 4.63913 4.63913 4.67717 4.68031 4.68153 4.69837 4.69982 4.72498 4.72498 4.74580 4.74580 4.74651 4.75136 4.75770 4.76143 4.76143 4.78708 4.79096 4.80723 4.81795 4.81973 4.83946 4.84684 4.85873 4.88155 4.88155 4.89414 4.93234 4.93936 4.96599 4.96858 4.96858 5.02212 5.02212 5.04233 5.05161 5.05161 5.10210 5.10698 5.10698 5.11025 5.11025 5.14001 5.15650 5.15865 5.16149 5.16149 5.18762 5.19358 5.19381 5.20124 5.20124 5.24436 5.25660 5.25660 5.32386 5.34288 5.35080 5.37379 5.37379 5.37469 5.38786 5.38904 5.39888 5.41807 5.41807 5.42972 5.44068 5.44068 5.49282 5.49538 5.49677 5.49677 5.50067 5.50907 5.53007 5.53940 5.54439 5.54439 5.57878 5.57878 5.59836 5.59836 5.59928 5.62942 5.62942 5.64276 5.66611 5.68467 5.68467 5.68805 5.69695 5.70597 5.73625 5.73625 5.73727 5.78628 5.78628 5.81599 5.81599 5.82254 5.83569 5.83569 5.84565 5.87324 5.89313 5.91313 5.91944 5.94676 5.96613 5.97138 6.00167 6.00246 6.00246 6.06731 6.07050 6.07322 6.07322 6.09959 6.09959 6.13366 6.13859 6.14708 6.14708 6.20626 6.21708 6.24018 6.30248 6.30711 6.30711 6.36268 6.37107 6.37107 6.38503 6.45752 6.61918 6.63881 6.63881 6.65265 6.75836 6.75836 7.15339 7.28803 7.39853 7.39853 7.40904 7.41477 7.41477 7.52270 7.52801 7.56601 8.96717 10.42733 10.42733 10.44586 10.47312 10.49830 10.49830 10.58942 11.51521 11.51636 11.51636 11.52026 11.52559 11.53121 11.53121 11.53335 11.53776 11.53776 11.53791 11.54008 11.54067 11.54067 11.54341 11.55733 11.55733 11.56002 11.59154 11.59154 11.59752 11.60861 11.60979 11.61236 11.61236 11.61717 11.62182 11.62482 11.62482 11.62845 11.63097 11.63415 11.63640 11.63640 11.63754 11.66114 11.70249 11.71692 11.71692 11.71930 11.72252 11.72252 11.72802 11.73214 11.73214 11.74196 11.74735 11.74735 11.74884 11.75378 11.76097 11.77004 11.77037 11.77037 11.84362 11.90124 11.90124 11.90596 11.92715 11.94620 11.94620 11.96781 11.98546 14.95993 15.01623 15.06748 15.09130 15.09130 15.12485 15.12485 15.20513 15.20513 15.23881 15.25641 15.58585 20.14808 20.38109 20.46954 20.54818 20.54818 20.58742 20.58742 20.60323 20.62922 20.70830 32.13684 38.15216 38.15216 38.16079 38.17414 38.18607 38.18607 38.22822 39.74980 39.75012 39.75355 39.75355 39.75472 39.75472 39.76212 39.76742 39.76742 39.76883 39.77208 39.77635 39.77635 39.77940 39.78494 39.78494 39.79774 39.80250 39.90013 39.93632 39.93632 39.94105 39.98672 39.98672 39.99613 39.99891 40.01575 79.43087 79.53279 79.57452 79.61106 79.61106 79.65430 79.65430 79.79673 79.81763 102.98403 103.24923 103.34947 103.41948 103.41948 103.48931 103.49074 103.49074 103.50017 103.58507 103.67514 352.24745 1977.62272 1-A1. Mulliken charges: 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 I I I I I I I I I Kr -0.256496 0.214958 0.214958 0.214958 0.214958 0.129803 0.129803 0.129803 0.129803 0.321480 -0.276010 -0.310444 -0.310444 -0.185472 -0.310444 -0.310444 -0.276010 -0.276010 -0.276010 0.087262 -1.00000 0.0000 0.0000 -5.3434 5.3434 -351.4816 -351.4816 -335.9630 -0.0000 0.0000 0.0000 -5.1729 -5.1729 10.3457 -0.0000 0.0000 0.0000 -0.0000 0.0000 -102.9629 0.0000 0.0000 -0.3413 0.0000 0.0000 -0.3413 0.0000 -7989.0910 -7989.0910 -8833.7907 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -2642.6732 -2874.0697 -2874.0697 0.0000 0.0000 0.0000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1334.0482299999999 AuxInfo=1/0/N:10,1,6,7,8,9,4,2,3,5,14,13,16,12,15,18,11,17,19,20/E:(3,4,5,6)(7,8,9,10)(12,13,14,15)(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/rA:20B5B6B6B6B6B6B6B6B6B5IIIIIIIIIKr/rB:s1;s1;s1s2s3;s1s2s3;s2s4;s3s4s6;s2s5s6;s3s5s7s8;s6s7s8s9;s2;s8;s6;s10;s9;s7;s3;s4;s5;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.640965 0.000000 1.640965 2.648445 0.000000 1.640965 1.872733 1.872733 0.000000 1.640965 1.872733 1.872733 2.648445 0.000000 2.798753 1.810559 2.861375 1.810559 2.861375 0.000000 2.798753 2.861375 1.810559 1.810559 2.861375 1.853671 0.000000 2.798753 1.810559 2.861375 2.861375 1.810559 1.853671 2.621486 0.000000 2.798753 2.861375 1.810559 2.861375 1.810559 2.621486 1.853671 1.853671 0.000000 3.534370 2.886876 2.886876 2.886876 2.886876 1.686677 1.686677 1.686677 1.686677 0.000000 3.277953 2.165424 4.695852 3.656507 3.656507 3.511318 4.947844 3.511318 4.947844 4.794774 0.000000 4.662915 3.445579 4.930844 4.930844 3.445579 3.659370 4.700925 2.164088 3.659370 3.331976 4.106298 0.000000 4.662915 3.445579 4.930844 3.445579 4.930844 2.164088 3.659370 3.659370 4.700925 3.331976 4.106298 4.697550 0.000000 5.677535 4.891084 4.891084 4.891084 4.891084 3.462380 3.462380 3.462380 3.462380 2.143165 6.525549 4.100934 4.100934 0.000000 4.662915 4.930844 3.445579 4.930844 3.445579 4.700925 3.659370 3.659370 2.164088 3.331976 6.903378 4.697550 6.643339 4.100934 0.000000 4.662915 4.930844 3.445579 3.445579 4.930844 3.659370 2.164088 4.700925 3.659370 3.331976 6.903378 6.643339 4.697550 4.100934 4.697550 0.000000 3.277953 4.695852 2.165424 3.656507 3.656507 4.947844 3.511318 4.947844 3.511318 4.794774 6.555533 6.903378 6.903378 6.525549 4.106298 4.106298 0.000000 3.277953 3.656507 3.656507 2.165424 4.695852 3.511318 3.511318 4.947844 4.947844 4.794774 4.635462 6.903378 4.106298 6.525549 6.903378 4.106298 4.635462 0.000000 3.277953 3.656507 3.656507 4.695852 2.165424 4.947844 4.947844 3.511318 3.511318 4.794774 4.635462 4.106298 6.903378 6.525549 4.106298 6.903378 4.635462 6.555533 0.000000 2.105649 3.347803 3.347803 3.347803 3.347803 4.762422 4.762422 4.762422 4.762422 5.640018 3.914820 6.321236 6.321236 7.783184 6.321236 6.321236 3.914820 3.914820 3.914820 0.000000 B10I9Kr(1-) C4V 8 C2V 4 C2V 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1334.0482299999999 AuxInfo=1/0/N:10,1,6,7,8,9,4,2,3,5,14,13,16,12,15,18,11,17,19,20/E:(3,4,5,6)(7,8,9,10)(12,13,14,15)(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/rA:20B5B6B6B6B6B6B6B6B6B5IIIIIIIIIKr/rB:s1;s1;s1s2s3;s1s2s3;s2s4;s3s4s6;s2s5s6;s3s5s7s8;s6s7s8s9;s2;s8;s6;s10;s9;s7;s3;s4;s5;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.0450948 0.0435949 0.0435949 = 4.99D-02 ExpMax= 1.17D+07 ExpMxC= 1.34D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A1)|(A1)|(A1)|(E)|(E)|(A1)|(E)|(E)|(A1)|(A1)|(A1)|(A1)|(E)|(E)|(B2)|(A1)|(E)|(E)|(B1)|(A1)|(B2)|(E)|(E)|(A1)|(B1)|(E)|(E)|(A1)|(A1)|(B2)|(E)|(E)|(A1)|(B1)|(E)|(E)|(A1)|(E)|(E)|(A2)|(E)|(E)|(B1)|(B2)|(E)|(E)|(A1)|(A2)|(E)|(E)|(B2)|(B1)|(E)|(E)|(A1)|(A1)|(B1)|(B2)|(E)|(E)|(A1)|(A1)|(E)|(E)|(B2)|(A1)|(E)|(E)|(B1)|(E)|(E)|(B1)|(A1)|(E)|(E)|(B2)|(E)|(E)|(A2)|(B2)|(A1)|(E)|(E)|(B1)|(E)|(E)|(A2)|(B2)|(B1)|(A2)|(E)|(E)|(A1)|(B1)|(E)|(E)|(B2)|(B2)|(E)|(E)|(A1)|(B1)|(E)|(E)|(A2)|(A1)|(A1)|(A1)|(E)|(E)|(A1)|(A1)|(B2)|(B1)|(E)|(E)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B1)|(B2)|(A1)|(A1)|(E)|(E)|(E)|(E)|(A1)|(E)|(E)|(B1)|(B2)|(A1)|(E)|(E)|(E)|(E)|(A1)|(B1)|(B2)|(A2)|(E)|(E)|(E)|(E)|(A1)|(B2)|(B1)|(E)|(E)|(A2)|(E)|(E) (A1)|(E)|(E)|(A1)|(E)|(E)|(A1)|(B1)|(B2)|(A1)|(B1)|(B2)|(A2)|(A1)|(E)|(E)|(A1)|(E)|(E)|(E)|(E)|(A1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(B1)|(B1)|(B2)|(B1)|(A1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A2)|(B1)|(A2)|(E)|(E)|(E)|(E)|(E)|(E)|(A1)|(A1)|(A2)|(E)|(E)|(B1)|(B2)|(E)|(E)|(B2)|(B1)|(E)|(E)|(A1)|(E)|(E)|(B1)|(A1)|(B2)|(E)|(E)|(A2)|(B1)|(A1)|(E)|(E)|(B2)|(A1)|(B1)|(A1)|(B2)|(A2)|(E)|(E)|(E)|(E)|(E)|(E)|(A1)|(A1)|(B2)|(B1)|(E)|(E)|(E)|(E)|(A1)|(E)|(E)|(B1)|(E)|(E)|(B2)|(A1)|(A1)|(A2)|(E)|(E)|(B2)|(B1)|(A1)|(E)|(E)|(E)|(E)|(A1)|(B1)|(B1)|(B2)|(A2)|(A1)|(E)|(E)|(B2)|(E)|(E)|(A1)|(A2)|(E)|(E)|(B2)|(B1)|(A1)|(E)|(E)|(A1)|(A2)|(E)|(E)|(E)|(E)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B1)|(B2)|(E)|(E)|(A1)|(A1)|(E)|(E)|(B2)|(A2)|(E)|(E)|(B2)|(B1)|(B1)|(E)|(E)|(A1)|(E)|(E)|(B2)|(B1)|(A1)|(E)|(E)|(B1)|(B2)|(A1)|(E)|(E)|(A1)|(B1)|(A2)|(E)|(E)|(A1)|(A2)|(E)|(E)|(B2)|(E)|(E)|(E)|(E)|(A1)|(A2)|(B2)|(B1)|(B1)|(E)|(E)|(A2)|(B2)|(E)|(E)|(A1)|(E)|(E)|(B1)|(B2)|(E)|(E)|(E)|(E)|(A2)|(A1)|(E)|(E)|(B1)|(B2)|(E)|(E)|(A2)|(A1)|(B2)|(B1)|(E)|(E)|(A1)|(A1)|(E)|(E)|(A1)|(B1)|(B2)|(E)|(E)|(A1)|(E)|(E)|(A2)|(B1)|(A1)|(E)|(E)|(B2)|(E)|(E)|(A1)|(B2)|(A1)|(E)|(E)|(B1)|(A1)|(E)|(E)|(A1)|(B1)|(B2)|(E)|(E)|(E)|(E)|(A1)|(B1)|(A1)|(B2)|(E)|(E)|(B1)|(E)|(E)|(A2)|(A1)|(E)|(E)|(E)|(E)|(B2)|(A2)|(A1)|(B1)|(E)|(E)|(B2)|(E)|(E)|(A2)|(B2)|(E)|(E)|(A1)|(B1)|(E)|(E)|(B1)|(A1)|(E)|(E)|(A1)|(E)|(E)|(A2)|(B1)|(B2)|(E)|(E)|(B1)|(A1)|(B2)|(E)|(E)|(A1)|(A2)|(A1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(B1)|(E)|(E)|(E)|(E)|(B2)|(A1)|(B2)|(B1)|(E)|(E)|(A1)|(A1)|(E)|(E)|(B1)|(B2)|(A2)|(E)|(E)|(E)|(E)|(B2)|(B1)|(E)|(E)|(A1)|(E)|(E)|(A1)|(E)|(E)|(E)|(E)|(B2)|(B1)|(E)|(E)|(A1)|(E)|(E)|(A2)|(B2)|(B1)|(B1)|(A2)|(B2)|(A2)|(E)|(E)|(A2)|(A1)|(E)|(E)|(B2)|(E)|(E)|(B1)|(A2)|(E)|(E)|(A1)|(B1)|(E)|(E)|(E)|(E)|(A1)|(B2)|(E)|(E)|(B1)|(A1)|(E)|(E)|(E)|(E)|(A1)|(B1)|(B2)|(A2)|(E)|(E)|(E)|(E)|(B2)|(A2)|(B1)|(A1)|(E)|(E)|(A1)|(B2)|(B2)|(B1)|(A2)|(A2)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B1)|(E)|(E)|(B2)|(E)|(E)|(E)|(E)|(B2)|(E)|(E)|(B1)|(A1)|(B2)|(A1)|(E)|(E)|(B1)|(A1)|(E)|(E)|(A1)|(A2)|(E)|(E)|(B1)|(B2)|(E)|(E)|(A2)|(E)|(E)|(A1)|(A2)|(A1)|(B1)|(B2)|(E)|(E)|(A1)|(B1)|(B2)|(E)|(E)|(A1)|(A1)|(B2)|(E)|(E)|(E)|(E)|(B1)|(E)|(E)|(E)|(E)|(A1)|(B2)|(B2)|(B1)|(A1)|(E)|(E)|(A2)|(B1)|(A1)|(E)|(E)|(B2)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B1)|(B2)|(E)|(E)|(B1)|(E)|(E)|(A2)|(E)|(E)|(A1)|(A1)|(A2)|(B2)|(B1)|(E)|(E)|(B1)|(A2)|(E)|(E)|(B2)|(A1)|(E)|(E)|(B1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A1)|(E)|(E)|(B1)|(A1)|(E)|(E)|(B2)|(A1)|(A2)|(E)|(E)|(A1)|(E)|(E)|(B1)|(A1)|(B2)|(E)|(E)|(B1)|(A2)|(A1)|(B2)|(E)|(E)|(B1)|(A2)|(E)|(E)|(B2)|(E)|(E)|(E)|(E)|(A1)|(A2)|(B1)|(B2)|(E)|(E)|(E)|(E)|(A1)|(E)|(E)|(A2)|(A1)|(E)|(E)|(B1)|(E)|(E)|(B2)|(A2)|(A1)|(E)|(E)|(B1)|(A1)|(E)|(E)|(B2)|(B2)|(B1)|(A2)|(E)|(E)|(B1)|(E)|(E)|(B2)|(E)|(E)|(A2)|(B1)|(A1)|(A1)|(E)|(E)|(B1)|(B2)|(E)|(E)|(A2)|(A1)|(B2)|(E)|(E)|(B2)|(E)|(E)|(A1)|(A1)|(A2)|(E)|(E)|(B1)|(E)|(E)|(E)|(E)|(A1)|(A1)|(E)|(E)|(B2)|(B1)|(B2)|(B1)|(A1)|(E)|(E)|(E)|(E)|(A1)|(E)|(E)|(A1)|(B1)|(E)|(E)|(A2)|(B2)|(A1)|(B1)|(E)|(E)|(A2)|(A1)|(E)|(E)|(A1)|(B1)|(B2)|(A2)|(A1)|(E)|(E)|(B1)|(B2)|(B1)|(E)|(E)|(B2)|(E)|(E)|(A1)|(B2)|(E)|(E)|(E)|(E)|(A2)|(A1)|(A1)|(B1)|(B2)|(E)|(E)|(A2)|(E)|(E)|(A1)|(E)|(E)|(A2)|(B1)|(B2)|(E)|(E)|(A1)|(B1)|(A1)|(E)|(E)|(A2)|(B2)|(E)|(E)|(E)|(E)|(A1)|(B2)|(A1)|(B1)|(E)|(E)|(E)|(E)|(B2)|(A1)|(A1)|(E)|(E)|(B2)|(B1)|(E)|(E)|(A1)|(B1)|(B2)|(E)|(E)|(E)|(E)|(A2)|(B1)|(E)|(E)|(A2)|(B1)|(A1)|(B2)|(E)|(E)|(E)|(E)|(B2)|(B1)|(A1)|(E)|(E)|(E)|(E)|(A1)|(A2)|(A1)|(A2)|(E)|(E)|(A1)|(E)|(E)|(B1)|(E)|(E)|(E)|(E)|(B2)|(E)|(E)|(B2)|(B1)|(A1)|(E)|(E)|(B1)|(B2)|(A2)|(B2)|(E)|(E)|(B1)|(A1)|(B1)|(E)|(E)|(A2)|(A1)|(A2)|(E)|(E)|(A1)|(A1)|(E)|(E)|(B2)|(B1)|(E)|(E)|(E)|(E)|(A1)|(E)|(E)|(B2)|(E)|(E)|(A1)|(B1)|(E)|(E)|(A2)|(B1)|(A1)|(E)|(E)|(B2)|(B2)|(E)|(E)|(A1)|(A2)|(B1)|(E)|(E)|(E)|(E)|(B2)|(A1)|(B2)|(B1)|(A1)|(E)|(E)|(A1)|(B1)|(B2)|(E)|(E)|(A2)|(E)|(E)|(A2)|(B1)|(E)|(E)|(A1)|(E)|(E)|(B2)|(A1)|(E)|(E)|(E)|(E)|(A1)|(E)|(E)|(B2)|(B1)|(A1)|(E)|(E)|(A2)|(A1)|(E)|(E)|(A1)|(E)|(E)|(A2)|(B1)|(A2)|(B2)|(A1)|(E)|(E)|(B2)|(A1)|(B1)|(E)|(E)|(B2)|(E)|(E)|(B1)|(E)|(E)|(A1)|(B1)|(A2)|(E)|(E)|(B2)|(E)|(E)|(B1)|(B2)|(A2)|(A1)|(E)|(E)|(A2)|(E)|(E)|(A1)|(E)|(E)|(E)|(E)|(B1)|(A1)|(B2)|(E)|(E)|(B1)|(A1)|(B2)|(E)|(E)|(A1)|(E)|(E)|(B2)|(B1)|(E)|(E)|(B1)|(B2)|(E)|(E)|(A1)|(E)|(E)|(E)|(E)|(A1)|(B1)|(B2)|(A2)|(A2)|(E)|(E)|(A1)|(E)|(E)|(B2)|(B1)|(E)|(E)|(A1)|(B1)|(A1)|(B2)|(A2)|(B1)|(B2)|(A1)|(E)|(E)|(A2)|(A1)|(B1)|(E)|(E)|(B2)|(E)|(E)|(E)|(E)|(A1)|(E)|(E)|(A1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(B1)|(A1)|(A2)|(E)|(E)|(A2)|(A1)|(E)|(E)|(B2)|(B1)|(A1)|(E)|(E)|(B1)|(B2)|(A2)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B1)|(E)|(E)|(B2)|(A1)|(A2)|(B2)|(E)|(E)|(B1)|(E)|(E)|(E)|(E)|(E)|(E)|(A2)|(A1)|(B2)|(E)|(E)|(B1)|(B2)|(A1)|(E)|(E)|(B1)|(E)|(E)|(E)|(E)|(A2)|(A2)|(B1)|(B2)|(B1)|(E)|(E)|(B2)|(A1)|(B2)|(B1)|(E)|(E)|(A1)|(B1)|(E)|(E)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A1)|(A2)|(A1)|(A1)|(A2)|(E)|(E)|(B1)|(B2)|(E)|(E)|(A2)|(E)|(E)|(B1)|(B2)|(E)|(E)|(A1)|(A1)|(A1)|(E)|(E)|(E)|(E)|(A1)|(B1)|(B2)|(A1)|(E)|(E)|(B2)|(B1)|(E)|(E)|(A1)|(A2)|(E)|(E)|(B1)|(B2)|(E)|(E)|(E)|(E)|(B1)|(B2)|(A1)|(A2)|(E)|(E)|(E)|(E)|(A1)|(E)|(E)|(B1)|(B1)|(B2)|(E)|(E)|(A1)|(B1)|(A2)|(A1)|(E)|(E)|(B2)|(E)|(E)|(A2)|(B2)|(B2)|(B1)|(E)|(E)|(E)|(E)|(E)|(E)|(A1)|(E)|(E)|(A1)|(A2)|(A2)|(B1)|(B2)|(E)|(E)|(A1)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B1)|(B2)|(A1)|(A1)|(A1)|(E)|(E)|(E)|(E)|(B1)|(B2)|(E)|(E)|(A1)|(A1)|(A1)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B1)|(B2)|(A1)|(E)|(E)|(B2)|(B1)|(E)|(E)|(A1)|(E)|(E)|(A1)|(B2)|(B1)|(E)|(E)|(A1)|(E)|(E)|(E)|(E)|(A2)|(E)|(E)|(B1)|(B2)|(A2)|(A1)|(E)|(E)|(A1)|(E)|(E)|(A1)|(B1)|(B2)|(A1)|(A1)|(A1)|(E)|(E)|(E)|(E)|(B1)|(B2)|(A1)|(A1)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B1)|(B2)|(A1)|(A1)|(A1) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. CalDSu exits because no D1Ps are significant. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 24 vectors produced by pass 0 Test12= 7.17D-13 3.70D-09 XBig12= 1.50D-01 1.16D-01. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 7.17D-13 3.70D-09 XBig12= 2.18D-01 1.85D-01. 24 vectors produced by pass 2 Test12= 7.17D-13 3.70D-09 XBig12= 2.20D-02 5.47D-02. 24 vectors produced by pass 3 Test12= 7.17D-13 3.70D-09 XBig12= 3.01D-03 1.44D-02. 24 vectors produced by pass 4 Test12= 7.17D-13 3.70D-09 XBig12= 2.55D-04 2.94D-03. 24 vectors produced by pass 5 Test12= 7.17D-13 3.70D-09 XBig12= 1.92D-05 7.81D-04. 24 vectors produced by pass 6 Test12= 7.17D-13 3.70D-09 XBig12= 1.46D-06 2.60D-04. 24 vectors produced by pass 7 Test12= 7.17D-13 3.70D-09 XBig12= 4.85D-08 2.97D-05. 24 vectors produced by pass 8 Test12= 7.17D-13 3.70D-09 XBig12= 1.23D-09 4.58D-06. 24 vectors produced by pass 9 Test12= 7.17D-13 3.70D-09 XBig12= 2.06D-11 5.91D-07. 16 vectors produced by pass 10 Test12= 7.17D-13 3.70D-09 XBig12= 3.46D-13 8.77D-08. 6 vectors produced by pass 11 Test12= 7.17D-13 3.70D-09 XBig12= 5.66D-15 6.88D-09. 1 vectors produced by pass 12 Test12= 7.17D-13 3.70D-09 XBig12= 2.72D-15 6.22D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 263 with 27 vectors. End of Minotr F.D. properties file 721 does not exist. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 5 5 5 5 5 5 5 5 5 5 53 53 53 53 53 53 53 53 53 36 0.000000000 -0.000000000 0.046557801 -0.002156550 -0.002156552 -0.013116633 0.002156550 0.002156552 -0.013116633 0.002156550 -0.002156552 -0.013116633 -0.002156550 0.002156552 -0.013116633 -0.000000000 0.000519407 0.002362119 -0.000519415 -0.000000000 0.002362121 0.000519415 -0.000000000 0.002362121 0.000000000 -0.000519407 0.002362119 -0.000000000 0.000000000 -0.009228972 -0.000105732 -0.000105732 -0.001415740 0.000427121 0.000000000 -0.000092480 0.000000000 0.000427126 -0.000092477 0.000000000 -0.000000000 0.000800536 -0.000000000 -0.000427126 -0.000092477 -0.000427121 -0.000000000 -0.000092480 0.000105732 0.000105732 -0.001415740 0.000105732 -0.000105732 -0.001415740 -0.000105732 0.000105732 -0.001415740 0.000000000 0.000000000 0.010921559 0.046557801 0.007223091 5 -5683.27798161 PT2040272.200S Sun Jul 5 12:56:25 2020 1-A1. 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 I I I I I I I I I Kr -0.256496 0.214958 0.214958 0.214958 0.214958 0.129803 0.129803 0.129803 0.129803 0.321480 -0.276010 -0.310444 -0.310444 -0.185472 -0.310444 -0.310444 -0.276010 -0.276010 -0.276010 0.087262 -1.00000 -512.78662 -67.14256 -60.71897 -60.71717 -60.71717 -9.66064 -7.36597 -7.36055 -7.36055 -6.74168 -6.74168 -6.74168 -6.74168 -6.72496 -6.72496 -6.72496 -6.72496 -6.71824 -6.70694 -6.70672 -6.70672 -6.70656 -6.70261 -6.69540 -6.69524 -6.69524 -6.69507 -6.65708 -4.76399 -4.76399 -4.76399 -4.76399 -4.75587 -4.75587 -4.75587 -4.75587 -4.75563 -4.75563 -4.75563 -4.75563 -4.74731 -4.74731 -4.74731 -4.74731 -4.74052 -4.73938 -4.73938 -4.73938 -4.73938 -4.73867 -4.73867 -4.73867 -4.73867 -4.73234 -4.73234 -3.24210 -3.24054 -3.24054 -3.23620 -3.23619 -1.81292 -1.81292 -1.81292 -1.81292 -1.81000 -1.81000 -1.81000 -1.81000 -1.80983 -1.80983 -1.80983 -1.80983 -1.80274 -1.80274 -1.80274 -1.80274 -1.80273 -1.80273 -1.80273 -1.80273 -1.79625 -1.79625 -1.79625 -1.79625 -1.79352 -1.79352 -1.79352 -1.79352 -1.79293 -1.79293 -1.79293 -1.79293 -1.78952 -1.78646 -1.78646 -1.78601 -1.78601 -1.78601 -1.78601 -1.78599 -1.78599 -1.78599 -1.78599 -1.77933 -1.77933 -0.90559 -0.72475 -0.61687 -0.61626 -0.61626 -0.60333 -0.59907 -0.59133 -0.59133 -0.58747 -0.57889 -0.54921 -0.49015 -0.49015 -0.45175 -0.39110 -0.39110 -0.36278 -0.35508 -0.35508 -0.32863 -0.32717 -0.31547 -0.26014 -0.25347 -0.25347 -0.24424 -0.24424 -0.24357 -0.23509 -0.23245 -0.23245 -0.23087 -0.18084 -0.17951 -0.17951 -0.17708 -0.17455 -0.16988 -0.16988 -0.16626 -0.15826 -0.15826 -0.15714 -0.15611 -0.15248 -0.15034 -0.14196 -0.14196 -0.13687 -0.13687 -0.00871 0.04200 0.04574 0.04574 0.08720 0.08952 0.09061 0.09061 0.09842 0.09842 0.11876 0.12108 0.12108 0.12372 0.13086 0.13086 0.14678 0.14736 0.15433 0.15521 0.15778 0.16073 0.16073 0.16643 0.16764 0.17113 0.17113 0.17552 0.17552 0.17769 0.18361 0.18675 0.18814 0.18814 0.19012 0.19382 0.19547 0.20154 0.20154 0.20367 0.20959 0.21345 0.21989 0.21989 0.22379 0.22379 0.22458 0.23276 0.23456 0.23629 0.23629 0.23904 0.24498 0.24498 0.25276 0.25410 0.25410 0.25700 0.25926 0.25989 0.25989 0.26166 0.26248 0.26248 0.27032 0.27634 0.28267 0.28267 0.29683 0.30572 0.30572 0.30603 0.31485 0.32590 0.33223 0.33223 0.34900 0.35117 0.35273 0.35686 0.35979 0.36153 0.36164 0.36301 0.36301 0.36944 0.37299 0.37425 0.37425 0.37955 0.38073 0.38073 0.38327 0.38561 0.38561 0.38851 0.39232 0.39232 0.39570 0.40784 0.40784 0.42189 0.42192 0.42192 0.42374 0.42949 0.43166 0.43735 0.43735 0.43934 0.44702 0.44781 0.44785 0.44785 0.44881 0.45087 0.46056 0.46056 0.47405 0.47405 0.47728 0.47956 0.47994 0.48174 0.48882 0.48882 0.49153 0.49218 0.49494 0.49494 0.49612 0.49889 0.50383 0.50383 0.50948 0.51365 0.51422 0.51422 0.52292 0.52292 0.52954 0.53057 0.53387 0.53431 0.53507 0.53507 0.54590 0.54911 0.55136 0.55662 0.55662 0.56564 0.56584 0.56584 0.57196 0.57196 0.58133 0.58561 0.58561 0.59608 0.59822 0.60507 0.60507 0.60512 0.61871 0.61912 0.62662 0.62871 0.63798 0.63798 0.64078 0.64551 0.64551 0.65029 0.66875 0.66875 0.68472 0.68635 0.69184 0.69963 0.70282 0.70437 0.70617 0.70669 0.70669 0.71184 0.71184 0.71812 0.71986 0.71986 0.72428 0.73207 0.73322 0.73322 0.73380 0.73962 0.74003 0.74003 0.74289 0.74376 0.74527 0.75388 0.75388 0.76158 0.77004 0.77011 0.77242 0.77242 0.78286 0.78475 0.78475 0.79721 0.80422 0.80422 0.81032 0.81032 0.81239 0.81474 0.82489 0.82958 0.82967 0.83836 0.83836 0.84261 0.84406 0.84406 0.84727 0.85249 0.85322 0.86339 0.86339 0.86876 0.87173 0.87173 0.87499 0.87708 0.87719 0.88303 0.88303 0.88521 0.89983 0.90227 0.90227 0.90714 0.90714 0.91306 0.91513 0.91789 0.91789 0.92868 0.93922 0.94290 0.94897 0.94897 0.95288 0.95428 0.95962 0.95962 0.96890 0.97096 0.97297 0.97297 0.97355 0.97971 0.99164 0.99164 0.99196 0.99613 0.99669 1.00046 1.00046 1.00457 1.00457 1.00554 1.00909 1.02642 1.02642 1.02754 1.02754 1.03715 1.05013 1.05791 1.05926 1.06156 1.06156 1.06328 1.06532 1.06902 1.06902 1.06952 1.07154 1.07500 1.07810 1.08612 1.08612 1.08790 1.09077 1.09077 1.09735 1.10088 1.10341 1.10341 1.10546 1.10854 1.10854 1.11157 1.11397 1.11943 1.12163 1.12204 1.12224 1.12224 1.12988 1.13129 1.13354 1.13354 1.14222 1.14222 1.14374 1.15155 1.15207 1.15207 1.16144 1.16821 1.16849 1.16849 1.17049 1.17166 1.18434 1.18631 1.18631 1.18916 1.18916 1.19369 1.19541 1.20562 1.20562 1.22091 1.22130 1.22313 1.22313 1.22343 1.22478 1.23401 1.24187 1.24187 1.24931 1.27683 1.27683 1.28574 1.29120 1.29712 1.29712 1.30463 1.30779 1.30779 1.31254 1.31254 1.31535 1.32138 1.32604 1.32653 1.32936 1.33095 1.33095 1.33323 1.34859 1.34912 1.34912 1.35121 1.35751 1.36256 1.36404 1.37995 1.37995 1.39662 1.39662 1.39721 1.39830 1.40075 1.40085 1.40085 1.40379 1.42123 1.42123 1.42512 1.43216 1.43348 1.43348 1.44052 1.44052 1.44066 1.44242 1.44465 1.44902 1.44902 1.45332 1.46318 1.46318 1.46432 1.46988 1.47139 1.47523 1.47523 1.48199 1.48199 1.48214 1.48530 1.48783 1.49799 1.50788 1.50788 1.51187 1.52328 1.52586 1.53222 1.53764 1.53788 1.53863 1.54310 1.54310 1.55998 1.55998 1.56430 1.56911 1.57090 1.57090 1.57603 1.57603 1.58208 1.59032 1.59032 1.59218 1.59257 1.59572 1.59924 1.59924 1.60094 1.61029 1.61029 1.61785 1.62162 1.62162 1.62526 1.62648 1.63539 1.63882 1.65269 1.65269 1.65555 1.65944 1.65944 1.66026 1.66441 1.66441 1.66732 1.67317 1.67480 1.67543 1.68197 1.68197 1.68568 1.68610 1.68650 1.69291 1.70402 1.70615 1.70615 1.70920 1.71408 1.71662 1.71662 1.73155 1.73430 1.73430 1.73622 1.75441 1.75441 1.75810 1.76185 1.76185 1.76744 1.78140 1.78841 1.78841 1.79157 1.79690 1.81485 1.81485 1.81486 1.81940 1.82016 1.82872 1.82872 1.84910 1.84910 1.84941 1.86673 1.86936 1.88184 1.88184 1.89607 1.89607 1.89677 1.89855 1.89855 1.90519 1.90920 1.91121 1.92446 1.92887 1.93280 1.93986 1.94506 1.94506 1.95051 1.95267 1.95664 1.96045 1.96045 1.96683 1.96683 1.96901 1.97483 1.97483 1.97839 1.98877 1.99000 1.99943 2.00445 2.00734 2.00734 2.00976 2.01413 2.01680 2.01892 2.01892 2.02232 2.02885 2.02929 2.02929 2.03931 2.03931 2.04118 2.04118 2.06197 2.06839 2.06839 2.06872 2.06895 2.07548 2.08277 2.08277 2.08284 2.08325 2.09419 2.09419 2.10535 2.10748 2.10768 2.10965 2.10965 2.11363 2.11718 2.11814 2.11814 2.12141 2.14203 2.16997 2.16997 2.17747 2.18262 2.18997 2.18997 2.19091 2.20297 2.20578 2.20578 2.21951 2.22107 2.22107 2.22858 2.23757 2.23757 2.24512 2.24714 2.24714 2.25238 2.26147 2.26685 2.27608 2.28819 2.29562 2.29562 2.30494 2.31853 2.32727 2.33853 2.35282 2.35282 2.36300 2.37242 2.37242 2.38678 2.39098 2.39098 2.39307 2.40058 2.40616 2.40616 2.41619 2.43657 2.43657 2.45080 2.45542 2.45542 2.45686 2.46238 2.47724 2.47977 2.49865 2.50652 2.50762 2.50762 2.51265 2.51265 2.52561 2.53297 2.53515 2.53515 2.53665 2.56322 2.56322 2.59026 2.60405 2.60486 2.60486 2.60758 2.60958 2.62618 2.65271 2.65953 2.65953 2.69380 2.70822 2.70822 2.71313 2.72099 2.72099 2.75847 2.75847 2.75978 2.76826 2.76890 2.76890 2.77599 2.78576 2.79244 2.80992 2.82076 2.82249 2.82249 2.82507 2.83999 2.84342 2.84487 2.84632 2.84722 2.84722 2.85279 2.85279 2.85527 2.87410 2.87594 2.87653 2.88394 2.88394 2.88830 2.89138 2.92462 2.92462 2.92875 2.93129 2.93129 2.93977 2.94295 2.94806 2.95161 2.95161 2.97851 2.99275 2.99354 3.01081 3.01081 3.01482 3.02936 3.02936 3.04562 3.04612 3.04612 3.05347 3.05710 3.06113 3.06113 3.07762 3.10432 3.10432 3.10580 3.11673 3.12280 3.13440 3.14075 3.15038 3.15346 3.15346 3.18220 3.18391 3.18391 3.18527 3.19464 3.19498 3.19498 3.20920 3.23046 3.23046 3.23895 3.24994 3.24994 3.25902 3.26821 3.26838 3.26838 3.27848 3.27848 3.29354 3.29354 3.29939 3.30269 3.31144 3.31520 3.32127 3.32614 3.32614 3.33843 3.34373 3.34373 3.34547 3.35728 3.36132 3.36990 3.36990 3.37215 3.37623 3.38263 3.38263 3.39160 3.39382 3.41069 3.41161 3.42152 3.42591 3.42591 3.43676 3.43917 3.43917 3.44418 3.44780 3.44780 3.44794 3.45704 3.45704 3.46250 3.46250 3.46255 3.46953 3.47344 3.47716 3.47756 3.47756 3.48601 3.49169 3.49814 3.49814 3.49979 3.50629 3.50798 3.50798 3.50845 3.51864 3.52015 3.52190 3.53049 3.53100 3.53100 3.53177 3.55696 3.55696 3.56184 3.56291 3.56291 3.56392 3.57726 3.57763 3.58263 3.58263 3.59078 3.59078 3.60429 3.60429 3.60605 3.61025 3.61431 3.61431 3.61694 3.62455 3.62737 3.63015 3.63678 3.63678 3.64048 3.64954 3.64954 3.65029 3.65453 3.66314 3.66314 3.67738 3.68095 3.68095 3.68959 3.69887 3.70487 3.70779 3.71664 3.73027 3.73551 3.73551 3.74521 3.75105 3.75482 3.75482 3.76032 3.76032 3.76467 3.76626 3.80414 3.80616 3.80616 3.81945 3.82146 3.82617 3.82617 3.83548 3.83548 3.84223 3.85928 3.85928 3.86374 3.89010 3.90553 3.90553 3.92668 3.93491 3.94347 3.96427 3.96427 3.97507 3.98429 4.00704 4.00704 4.03049 4.03049 4.04722 4.05508 4.06438 4.06438 4.08157 4.08340 4.08613 4.10253 4.10253 4.11729 4.11856 4.14291 4.14685 4.15282 4.15661 4.15661 4.17122 4.18526 4.18526 4.20782 4.22995 4.23606 4.23606 4.26853 4.26879 4.28144 4.28333 4.28333 4.28367 4.30235 4.30581 4.32516 4.34393 4.34393 4.35283 4.35283 4.35930 4.35930 4.36010 4.37330 4.37330 4.40231 4.40496 4.40496 4.41350 4.43036 4.46016 4.46016 4.46932 4.47410 4.49210 4.49357 4.50571 4.50571 4.54852 4.55554 4.55554 4.56006 4.56146 4.58072 4.58072 4.58102 4.59479 4.60290 4.60290 4.62867 4.65293 4.65293 4.68770 4.71907 4.71907 4.72025 4.72964 4.73318 4.74005 4.74545 4.74545 4.74878 4.76254 4.76254 4.77563 4.79212 4.80026 4.81355 4.82213 4.82966 4.83542 4.83542 4.84730 4.84764 4.89458 4.89944 4.90114 4.90114 4.97000 4.97060 4.97060 4.98471 4.99095 5.03526 5.05367 5.05367 5.09821 5.09821 5.09886 5.10763 5.10763 5.11911 5.11911 5.15814 5.16584 5.18166 5.18166 5.18255 5.19166 5.19665 5.22391 5.22391 5.23112 5.26433 5.26433 5.28790 5.32469 5.33599 5.36749 5.38171 5.39106 5.39106 5.39201 5.39480 5.41911 5.41948 5.43260 5.43260 5.46800 5.46800 5.50328 5.50667 5.51142 5.51903 5.52533 5.52533 5.57059 5.57059 5.57395 5.58482 5.58482 5.59585 5.59870 5.61029 5.61029 5.63952 5.63952 5.64618 5.66965 5.69187 5.71647 5.73180 5.73687 5.73687 5.75880 5.75880 5.76439 5.80799 5.82144 5.82144 5.82366 5.84541 5.84541 5.85424 5.89632 5.90794 5.92731 5.96698 5.98847 6.00945 6.01813 6.01813 6.03815 6.05872 6.05872 6.06584 6.08372 6.10714 6.10714 6.12532 6.12532 6.13687 6.15640 6.20184 6.21540 6.23106 6.23106 6.24460 6.29678 6.31724 6.31724 6.34922 6.36869 6.36869 6.38690 6.45070 6.60598 6.66765 6.68095 6.68095 6.68303 6.84181 6.84181 7.22413 7.31566 7.41217 7.41217 7.46483 7.46483 7.52881 7.55300 7.57323 7.73620 9.69778 10.41730 10.41730 10.46681 10.52747 10.59698 10.59698 10.62590 11.51548 11.51963 11.51963 11.52644 11.52971 11.53222 11.53222 11.53495 11.54068 11.54091 11.54091 11.54356 11.54447 11.54447 11.54579 11.56178 11.56227 11.56227 11.59375 11.59375 11.60186 11.61241 11.61486 11.61515 11.61515 11.62168 11.62182 11.62653 11.62653 11.63122 11.63332 11.63900 11.63900 11.63942 11.64072 11.66604 11.70221 11.71793 11.71793 11.72233 11.72412 11.72412 11.73347 11.73510 11.73510 11.74153 11.75078 11.75078 11.75352 11.75507 11.76202 11.77179 11.77506 11.77506 11.84851 11.90447 11.90447 11.91008 11.92945 11.94923 11.94923 11.96831 11.98957 14.96836 15.01912 15.07321 15.08540 15.08540 15.12469 15.12469 15.24579 15.26167 15.38484 15.38484 15.89050 20.31465 20.48993 20.57057 20.57057 20.58596 20.59050 20.59050 20.62726 20.66116 20.70953 32.72239 38.12332 38.12332 38.14706 38.17553 38.21130 38.21130 38.22483 39.75101 39.75489 39.75518 39.75518 39.75871 39.75871 39.76477 39.77124 39.77138 39.77138 39.77230 39.78033 39.78045 39.78045 39.78892 39.78892 39.80287 39.80411 39.90236 39.93715 39.93715 39.94584 39.98756 39.98756 39.99761 40.00821 40.01750 79.43681 79.53479 79.58012 79.60722 79.60722 79.65119 79.65119 79.80538 79.82429 103.22374 103.32084 103.42681 103.43351 103.43351 103.49826 103.50477 103.50477 103.52795 103.58502 104.30457 352.73650 1978.57897 1-A1. Mulliken charges: 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 I I I I I I I I I Kr -0.785554 0.271615 0.271615 0.271615 0.271615 0.181697 0.181697 0.181697 0.181697 0.331525 -0.284756 -0.328255 -0.328255 -0.205137 -0.328255 -0.328255 -0.284756 -0.284756 -0.284756 0.297966 -1.00000 0.000 0.000 0.000 0.000 0.000 0.000 859.785 0.000 859.785 0.000 -0.000 865.426 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 -6.9422 6.9422 -353.4808 -353.4808 -330.9782 0.0000 0.0000 -0.0000 -7.5008 -7.5008 15.0017 0.0000 0.0000 -0.0000 0.0000 0.0000 -132.1839 0.0000 0.0000 1.8560 0.0000 0.0000 1.8560 -0.0000 -8013.6480 -8013.6480 -8150.3195 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -2649.5993 -2783.4187 -2783.4187 0.0000 0.0000 -0.0000 (A1)|(A1)|(E)|(E)|(B1)|(E)|(E)|(A1)|(A1)|(B2)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B1)|(A1)|(B2)|(A2)|(E)|(E)|(B1)|(A1)|(B2)|(E)|(E)|(E)|(E)|(B2)|(B1)|(A1)|(B1)|(B2)|(E)|(E)|(A1)|(E)|(E)|(A1)|(A1)|(E)|(E)|(E)|(E)|(A2)|(B1)|(A1)|(B2)|(E)|(E)|(A2)|(A1)|(E)|(E)|(E)|(E)|(A2)|(B1)|(E)|(E)|(B2)|(E)|(E)|(B1)|(B2)|(E)|(E)|(A1)|(E)|(E)|(B1)|(B2)|(A1)|(E)|(E)|(A1)|(B1)|(A1)|(A2)|(E)|(E)|(B1)|(A2)|(B2)|(A1)|(B2)|(E)|(E)|(E)|(E)|(A1)|(A1)|(E)|(E)|(E)|(E)|(B1)|(B2)|(E)|(E)|(E)|(E)|(A1)|(B1)|(E)|(E)|(A1)|(B2)|(A1)|(E)|(E)|(A1)|(B2)|(B1)|(A2)|(E)|(E)|(E)|(E)|(A2)|(B1)|(A1)|(B2)|(E)|(E)|(A2)|(A1)|(E)|(E)|(B2)|(E)|(E)|(B1)|(A1)|(A1)|(E)|(E)|(B2)|(E)|(E)|(B1)|(A1)|(A2)|(E)|(E)|(A1)|(A1)|(B2)|(E)|(E)|(B1)|(A1)|(E)|(E)|(E)|(E)|(E)|(E)|(A1)|(E)|(E)|(A2)|(B1)|(B2)|(B2)|(E)|(E)|(B1)|(A1)|(B2)|(B1)|(E)|(E)|(A1)|(E)|(E)|(B1)|(B2)|(A1)|(E)|(E)|(A2)|(E)|(E)|(B1)|(A1)|(E)|(E)|(A2)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A2)|(A1)|(B1)|(B2)|(B1)|(E)|(E)|(A2)|(B2)|(E)|(E)|(A1)|(B1)|(E)|(E)|(B2)|(E)|(E)|(E)|(E)|(A1)|(A2)|(E)|(E)|(B1)|(A2)|(B2)|(B2)|(E)|(E)|(A1)|(E)|(E)|(B1)|(A1)|(B1)|(A1)|(E)|(E)|(B2)|(E)|(E)|(A1)|(A2)|(A1)|(B1)|(E)|(E)|(E)|(E)|(B2)|(E)|(E)|(A1)|(A1)|(B2)|(A1)|(B1)|(E)|(E)|(A1)|(E)|(E)|(A1)|(B1)|(E)|(E)|(B2)|(E)|(E)|(A1)|(B1)|(B2)|(B1)|(A1)|(E)|(E)|(E)|(E)|(A2)|(E)|(E)|(E)|(E)|(A1)|(B2)|(A1)|(A2)|(B1)|(E)|(E)|(A2)|(E)|(E)|(A1)|(B2)|(E)|(E)|(B1)|(B2)|(E)|(E)|(A1)|(E)|(E)|(A2)|(A1)|(B1)|(B1)|(E)|(E)|(B2)|(E)|(E)|(A1)|(A2)|(A1)|(B1)|(B2)|(E)|(E)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A1)|(E)|(E)|(B2)|(A1)|(B1)|(B1)|(E)|(E)|(B2)|(E)|(E)|(A1)|(B1)|(E)|(E)|(A2)|(E)|(E)|(B2)|(A1)|(B2)|(E)|(E)|(B1)|(E)|(E)|(A1)|(A1)|(E)|(E)|(E)|(E)|(E)|(E)|(B2)|(E)|(E)|(B1)|(A2)|(A1)|(E)|(E)|(B2)|(B1)|(A2)|(B1)|(E)|(E)|(B2)|(A2)|(A2)|(A1)|(E)|(E)|(B1)|(A2)|(B2)|(E)|(E)|(E)|(E)|(A1)|(B1)|(E)|(E)|(B2)|(A1)|(E)|(E)|(E)|(E)|(B1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(B1)|(E)|(E)|(A1)|(A2)|(E)|(E)|(B2)|(A2)|(A1)|(B1)|(E)|(E)|(A1)|(B2)|(A2)|(B2)|(B1)|(A2)|(A1)|(E)|(E)|(E)|(E)|(B1)|(A1)|(B2)|(E)|(E)|(E)|(E)|(B2)|(B1)|(E)|(E)|(E)|(E)|(A1)|(A1)|(B2)|(B1)|(E)|(E)|(A1)|(A1)|(A2)|(E)|(E)|(E)|(E)|(A2)|(E)|(E)|(B1)|(B2)|(E)|(E)|(A2)|(A1)|(A1)|(B1)|(A1)|(E)|(E)|(B2)|(B1)|(B2)|(E)|(E)|(B2)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(B1)|(A1)|(B2)|(E)|(E)|(A2)|(E)|(E)|(B2)|(B1)|(A1)|(A1)|(E)|(E)|(A1)|(B1)|(E)|(E)|(B2)|(E)|(E)|(B1)|(E)|(E)|(A2)|(E)|(E)|(A2)|(A1)|(A1)|(B1)|(B2)|(E)|(E)|(B1)|(A2)|(E)|(E)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A1)|(B1)|(B2)|(A1)|(B1)|(A1)|(E)|(E)|(E)|(E)|(A2)|(E)|(E)|(A1)|(B2)|(A1)|(E)|(E)|(E)|(E)|(A1)|(B2)|(B1)|(E)|(E)|(B1)|(A2)|(B2)|(E)|(E)|(A1)|(B1)|(B2)|(A2)|(E)|(E)|(E)|(E)|(E)|(E)|(A2)|(B1)|(A1)|(E)|(E)|(B2)|(E)|(E)|(A1)|(A2)|(E)|(E)|(B1)|(E)|(E)|(A1)|(A2)|(B2)|(E)|(E)|(E)|(E)|(A1)|(B2)|(B1)|(E)|(E)|(A1)|(B2)|(B1)|(A2)|(E)|(E)|(B1)|(E)|(E)|(B2)|(A1)|(E)|(E)|(A2)|(B1)|(A1)|(E)|(E)|(B1)|(B2)|(A1)|(A2)|(E)|(E)|(E)|(E)|(B2)|(B2)|(E)|(E)|(A1)|(E)|(E)|(A1)|(B1)|(A2)|(E)|(E)|(E)|(E)|(A1)|(B2)|(A1)|(B1)|(E)|(E)|(B2)|(B1)|(A1)|(E)|(E)|(E)|(E)|(A1)|(E)|(E)|(B1)|(A1)|(E)|(E)|(A2)|(B2)|(A1)|(B1)|(E)|(E)|(A2)|(E)|(E)|(A1)|(B1)|(B2)|(A2)|(A1)|(E)|(E)|(B1)|(B2)|(B1)|(E)|(E)|(B2)|(A1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(E)|(E)|(A2)|(B1)|(A1)|(A1)|(B2)|(A2)|(E)|(E)|(E)|(E)|(B1)|(B2)|(A1)|(E)|(E)|(A2)|(E)|(E)|(A1)|(B1)|(A1)|(E)|(E)|(E)|(E)|(E)|(E)|(A1)|(A2)|(B2)|(A1)|(B2)|(B1)|(E)|(E)|(A1)|(E)|(E)|(B2)|(A1)|(B1)|(E)|(E)|(E)|(E)|(A1)|(B2)|(B1)|(E)|(E)|(B2)|(E)|(E)|(E)|(E)|(A2)|(B1)|(A2)|(A1)|(B2)|(B1)|(E)|(E)|(E)|(E)|(B2)|(B1)|(A1)|(E)|(E)|(E)|(E)|(A1)|(A2)|(A1)|(A2)|(E)|(E)|(E)|(E)|(A1)|(B1)|(B2)|(E)|(E)|(E)|(E)|(B2)|(E)|(E)|(B1)|(E)|(E)|(A2)|(B1)|(A1)|(B2)|(B1)|(E)|(E)|(B2)|(A1)|(B1)|(E)|(E)|(A2)|(A1)|(A2)|(E)|(E)|(A1)|(B2)|(E)|(E)|(B1)|(A1)|(E)|(E)|(E)|(E)|(E)|(E)|(A1)|(B1)|(B2)|(A1)|(E)|(E)|(E)|(E)|(A2)|(A1)|(A2)|(B1)|(B2)|(E)|(E)|(E)|(E)|(A1)|(B1)|(B2)|(E)|(E)|(B2)|(E)|(E)|(A1)|(B2)|(B1)|(A1)|(E)|(E)|(A1)|(B1)|(B2)|(E)|(E)|(E)|(E)|(A2)|(A2)|(E)|(E)|(B1)|(A1)|(E)|(E)|(B2)|(A1)|(E)|(E)|(E)|(E)|(A1)|(E)|(E)|(B1)|(B2)|(A1)|(A2)|(E)|(E)|(A1)|(E)|(E)|(A1)|(E)|(E)|(A2)|(B2)|(A2)|(B1)|(E)|(E)|(A1)|(B2)|(B1)|(A1)|(E)|(E)|(B1)|(B2)|(E)|(E)|(E)|(E)|(A2)|(A1)|(B1)|(E)|(E)|(B2)|(B1)|(E)|(E)|(B2)|(A2)|(A1)|(E)|(E)|(E)|(E)|(E)|(E)|(A2)|(A1)|(E)|(E)|(B1)|(B2)|(E)|(E)|(A1)|(A1)|(B1)|(E)|(E)|(B2)|(E)|(E)|(A1)|(B2)|(E)|(E)|(B1)|(E)|(E)|(B1)|(B2)|(E)|(E)|(A1)|(E)|(E)|(A1)|(B1)|(A2)|(A2)|(B2)|(E)|(E)|(E)|(E)|(A1)|(B1)|(B2)|(E)|(E)|(A1)|(B1)|(A1)|(A2)|(B2)|(B1)|(B2)|(A1)|(E)|(E)|(A2)|(A1)|(B1)|(B2)|(E)|(E)|(E)|(E)|(A1)|(E)|(E)|(A1)|(E)|(E)|(E)|(E)|(B2)|(B1)|(A1)|(E)|(E)|(A2)|(A1)|(A2)|(E)|(E)|(A1)|(E)|(E)|(B2)|(B1)|(A1)|(E)|(E)|(B1)|(A2)|(B2)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B1)|(A1)|(E)|(E)|(B2)|(A2)|(B1)|(B2)|(E)|(E)|(E)|(E)|(E)|(E)|(B2)|(E)|(E)|(A2)|(A1)|(E)|(E)|(B1)|(B1)|(B2)|(E)|(E)|(A1)|(E)|(E)|(E)|(E)|(A2)|(E)|(E)|(A2)|(B1)|(B2)|(B1)|(B2)|(A1)|(B1)|(B2)|(A1)|(E)|(E)|(A1)|(B1)|(E)|(E)|(E)|(E)|(B2)|(A1)|(E)|(E)|(A2)|(A1)|(A1)|(A2)|(E)|(E)|(B1)|(E)|(E)|(B2)|(A2)|(B1)|(E)|(E)|(B2)|(E)|(E)|(A1)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B1)|(A1)|(B2)|(A1)|(E)|(E)|(B2)|(B1)|(E)|(E)|(A1)|(A2)|(E)|(E)|(B1)|(B2)|(E)|(E)|(A1)|(E)|(E)|(B2)|(B1)|(E)|(E)|(A2)|(E)|(E)|(A1)|(E)|(E)|(B1)|(B2)|(B1)|(E)|(E)|(A1)|(A2)|(E)|(E)|(B2)|(B1)|(A1)|(E)|(E)|(A2)|(B2)|(B2)|(E)|(E)|(B1)|(E)|(E)|(A1)|(E)|(E)|(A2)|(E)|(E)|(A1)|(B1)|(A2)|(B2)|(E)|(E)|(A1)|(E)|(E)|(A1)|(A1)|(E)|(E)|(B1)|(B2)|(A1)|(A1)|(A1)|(E)|(E)|(E)|(E)|(E)|(E)|(B1)|(B2)|(A1)|(A1)|(A1)|(A1)|(E)|(E)|(E)|(E)|(A1)|(B1)|(B2)|(A1)|(E)|(E)|(B2)|(B1)|(E)|(E)|(A1)|(B2)|(A1)|(E)|(E)|(E)|(E)|(B1)|(E)|(E)|(A1)|(A2)|(E)|(E)|(B1)|(E)|(E)|(B2)|(A2)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B1)|(A1)|(B2)|(A1)|(A1)|(A1)|(E)|(E)|(E)|(E)|(B1)|(B2)|(A1)|(A1)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B1)|(B2)|(A1)|(A1)|(A1) (A1)|(A1)|(E)|(E)|(B1)|(A1)|(E)|(E)|(B2)|(A1)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B1)|(B2)|(B1)|(A1)|(A2)|(E)|(E)|(B2)|(A1)|(E)|(E)|(E)|(E)|(B2)|(A1)|(B1)|(E)|(E)|(B2)|(A1)|(B1)|(E)|(E)|(A1)|(A1)|(B1)|(E)|(E)|(E)|(E)|(A2)|(B2)|(A1)|(E)|(E)|(A2)|(E)|(E)|(A1)|(E)|(E)|(B1)|(A2)|(E)|(E)|(B2)|(E)|(E)|(B1)|(B2)|(E)|(E)|(A1)|(E)|(E)|(B1)|(B2)|(A1)|(E)|(E)|(B1)|(A2)|(A1)|(B2)|(A2)|(A1)|(B1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B1)|(E)|(E)|(B2)|(E)|(E)|(B1)|(E)|(E)|(A1)|(A1)|(B2)|(E)|(E)|(A1)|(B1)|(B2)|(E)|(E)|(A1)|(A2)|(E)|(E)|(E)|(E)|(A2)|(B2)|(A1)|(B1)|(E)|(E)|(B1)|(A2)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A1)|(A1)|(E)|(E)|(E)|(E)|(B1)|(B2)|(A2)|(A1)|(E)|(E)|(A1)|(B1)|(A1)|(E)|(E)|(B2)|(E)|(E)|(E)|(E)|(A1)|(E)|(E)|(A2)|(B1)|(E)|(E)|(B2)|(B2)|(A1)|(B1)|(B2)|(E)|(E)|(A1)|(E)|(E)|(B1)|(E)|(E)|(A1)|(B1)|(B2)|(A1)|(A2)|(A1)|(B1)|(E)|(E)|(E)|(E)|(A2)|(E)|(E)|(B2)|(A2)|(E)|(E)|(B1)|(A1)|(E)|(E)|(A1)|(B1)|(B2)|(E)|(E)|(A2)|(B1)|(B2)|(E)|(E)|(A1)|(E)|(E)|(B2)|(E)|(E)|(E)|(E)|(A2)|(A1)|(B1)|(A2)|(B2)|(E)|(E)|(A1)|(E)|(E)|(B2)|(B1)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B1)|(B2)|(A1)|(E)|(E)|(A2)|(A1)|(E)|(E)|(E)|(E)|(A1)|(B1)|(E)|(E)|(B2)|(A1)|(B2)|(E)|(E)|(A1)|(B1)|(E)|(E)|(A1)|(B1)|(E)|(E)|(B2)|(A1)|(E)|(E)|(B1)|(A1)|(B2)|(E)|(E)|(E)|(E)|(A2)|(B1)|(E)|(E)|(E)|(E)|(A1)|(A1)|(B2)|(A2)|(E)|(E)|(A2)|(B1)|(E)|(E)|(A1)|(B2)|(B1)|(B2)|(E)|(E)|(A1)|(E)|(E)|(A2)|(A1)|(E)|(E)|(B1)|(E)|(E)|(A1)|(B2)|(B1)|(A1)|(A2)|(E)|(E)|(B2)|(A1)|(E)|(E)|(E)|(E)|(B1)|(A1)|(E)|(E)|(B2)|(B2)|(E)|(E)|(A1)|(B1)|(A1)|(E)|(E)|(E)|(E)|(B2)|(B1)|(E)|(E)|(A1)|(A2)|(E)|(E)|(B2)|(A1)|(B1)|(E)|(E)|(B1)|(E)|(E)|(B2)|(B1)|(E)|(E)|(A1)|(E)|(E)|(E)|(E)|(A2)|(B2)|(A1)|(B2)|(B1)|(E)|(E)|(A2)|(A2)|(E)|(E)|(B2)|(B1)|(A2)|(A1)|(E)|(E)|(E)|(E)|(A2)|(A1)|(B2)|(E)|(E)|(B1)|(E)|(E)|(A1)|(B1)|(E)|(E)|(E)|(E)|(B2)|(A1)|(B1)|(E)|(E)|(A1)|(E)|(E)|(B1)|(B2)|(A2)|(E)|(E)|(E)|(E)|(B2)|(A2)|(A1)|(A1)|(E)|(E)|(B1)|(A2)|(B2)|(A2)|(B2)|(A1)|(B1)|(E)|(E)|(E)|(E)|(A1)|(B2)|(E)|(E)|(E)|(E)|(B1)|(E)|(E)|(B1)|(A1)|(B2)|(E)|(E)|(A1)|(E)|(E)|(B2)|(E)|(E)|(B1)|(A1)|(A1)|(A2)|(E)|(E)|(A2)|(E)|(E)|(A1)|(E)|(E)|(A1)|(B1)|(A2)|(B2)|(E)|(E)|(A1)|(B1)|(B2)|(B1)|(A1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(B1)|(E)|(E)|(B2)|(E)|(E)|(A1)|(E)|(E)|(A1)|(B1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(B2)|(B1)|(A2)|(E)|(E)|(E)|(E)|(A1)|(B2)|(B1)|(E)|(E)|(E)|(E)|(A1)|(E)|(E)|(A1)|(B2)|(A2)|(A1)|(A2)|(B1)|(B1)|(E)|(E)|(A1)|(B2)|(A2)|(E)|(E)|(E)|(E)|(A1)|(E)|(E)|(B2)|(A1)|(B1)|(B1)|(B2)|(E)|(E)|(A1)|(A2)|(A1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(E)|(E)|(E)|(E)|(B1)|(E)|(E)|(B1)|(A1)|(B2)|(E)|(E)|(A2)|(B1)|(E)|(E)|(B2)|(A2)|(A1)|(E)|(E)|(B1)|(A1)|(E)|(E)|(B2)|(A2)|(E)|(E)|(B2)|(A1)|(E)|(E)|(B1)|(A2)|(E)|(E)|(A1)|(E)|(E)|(A2)|(E)|(E)|(A1)|(E)|(E)|(B2)|(B1)|(B2)|(B1)|(B2)|(E)|(E)|(A1)|(B1)|(A2)|(A1)|(E)|(E)|(B1)|(E)|(E)|(B2)|(E)|(E)|(A2)|(B1)|(E)|(E)|(A1)|(E)|(E)|(A2)|(E)|(E)|(B2)|(A1)|(B1)|(B2)|(B2)|(A1)|(E)|(E)|(E)|(E)|(A2)|(B1)|(E)|(E)|(A1)|(E)|(E)|(A1)|(A1)|(E)|(E)|(B2)|(B1)|(B2)|(B1)|(E)|(E)|(A1)|(E)|(E)|(A1)|(E)|(E)|(E)|(E)|(B1)|(A1)|(E)|(E)|(A2)|(B2)|(A1)|(B1)|(A2)|(E)|(E)|(A1)|(B2)|(B1)|(A2)|(A1)|(E)|(E)|(E)|(E)|(B1)|(B1)|(A1)|(B2)|(E)|(E)|(B2)|(A1)|(E)|(E)|(A2)|(E)|(E)|(B2)|(A1)|(B1)|(E)|(E)|(A1)|(A2)|(B2)|(E)|(E)|(A1)|(E)|(E)|(B1)|(E)|(E)|(A2)|(A1)|(E)|(E)|(B2)|(E)|(E)|(A1)|(A1)|(A2)|(A1)|(B2)|(B1)|(E)|(E)|(A1)|(E)|(E)|(B2)|(B1)|(E)|(E)|(B2)|(E)|(E)|(A1)|(E)|(E)|(B1)|(B2)|(E)|(E)|(E)|(E)|(E)|(E)|(A1)|(B1)|(A2)|(B2)|(A2)|(E)|(E)|(B1)|(E)|(E)|(A1)|(B2)|(B1)|(E)|(E)|(A1)|(B1)|(E)|(E)|(A2)|(A1)|(A2)|(A1)|(B2)|(E)|(E)|(A1)|(E)|(E)|(B2)|(E)|(E)|(B1)|(E)|(E)|(E)|(E)|(B1)|(B2)|(A2)|(A1)|(E)|(E)|(B2)|(B1)|(E)|(E)|(A1)|(B1)|(E)|(E)|(A2)|(B1)|(A2)|(A1)|(A1)|(E)|(E)|(B2)|(E)|(E)|(B2)|(E)|(E)|(A1)|(A1)|(B1)|(E)|(E)|(E)|(E)|(E)|(E)|(B2)|(A1)|(E)|(E)|(A2)|(A2)|(B1)|(A1)|(E)|(E)|(B2)|(E)|(E)|(B1)|(A1)|(E)|(E)|(B2)|(E)|(E)|(B2)|(A1)|(B1)|(B2)|(A1)|(B1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(E)|(E)|(B1)|(A2)|(A2)|(E)|(E)|(B1)|(A1)|(E)|(E)|(E)|(E)|(B2)|(E)|(E)|(A1)|(A1)|(E)|(E)|(B1)|(B2)|(A1)|(E)|(E)|(A2)|(A1)|(E)|(E)|(E)|(E)|(A1)|(A2)|(E)|(E)|(B2)|(A2)|(B1)|(E)|(E)|(B2)|(A1)|(A1)|(B1)|(B2)|(E)|(E)|(B1)|(E)|(E)|(A2)|(A1)|(E)|(E)|(B1)|(A1)|(B2)|(E)|(E)|(B1)|(A2)|(B2)|(A1)|(E)|(E)|(E)|(E)|(E)|(E)|(A2)|(E)|(E)|(A1)|(E)|(E)|(B1)|(B2)|(E)|(E)|(A1)|(B1)|(A1)|(B2)|(E)|(E)|(A1)|(E)|(E)|(B1)|(B2)|(E)|(E)|(B1)|(B2)|(E)|(E)|(A1)|(E)|(E)|(A2)|(E)|(E)|(B2)|(A1)|(A2)|(B1)|(E)|(E)|(B1)|(E)|(E)|(B2)|(A1)|(B1)|(A2)|(B2)|(A1)|(E)|(E)|(B2)|(B1)|(A1)|(A2)|(E)|(E)|(B1)|(E)|(E)|(B2)|(A1)|(A1)|(E)|(E)|(E)|(E)|(A1)|(E)|(E)|(E)|(E)|(A1)|(B1)|(E)|(E)|(A1)|(A2)|(B2)|(E)|(E)|(A2)|(E)|(E)|(A1)|(A1)|(B2)|(B1)|(A2)|(E)|(E)|(A1)|(B2)|(B1)|(A1)|(E)|(E)|(E)|(E)|(A1)|(A2)|(B2)|(B1)|(E)|(E)|(E)|(E)|(B2)|(E)|(E)|(B1)|(A1)|(E)|(E)|(E)|(E)|(A2)|(B2)|(B1)|(B2)|(A1)|(E)|(E)|(E)|(E)|(A1)|(B1)|(E)|(E)|(A2)|(E)|(E)|(A2)|(B2)|(B1)|(B1)|(B2)|(A1)|(B2)|(E)|(E)|(B1)|(E)|(E)|(A1)|(B1)|(E)|(E)|(E)|(E)|(B2)|(A1)|(A2)|(A1)|(E)|(E)|(A1)|(A2)|(E)|(E)|(B1)|(E)|(E)|(B2)|(A2)|(A1)|(B2)|(E)|(E)|(B1)|(E)|(E)|(A1)|(A1)|(E)|(E)|(E)|(E)|(A1)|(B1)|(B2)|(A1)|(A1)|(E)|(E)|(B2)|(B1)|(E)|(E)|(A1)|(A2)|(E)|(E)|(B2)|(B1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(B1)|(E)|(E)|(A2)|(A1)|(E)|(E)|(E)|(E)|(B1)|(B2)|(B1)|(E)|(E)|(A1)|(A2)|(E)|(E)|(B2)|(B1)|(E)|(E)|(A1)|(A2)|(B2)|(B2)|(E)|(E)|(B1)|(E)|(E)|(A1)|(E)|(E)|(A2)|(E)|(E)|(A1)|(B1)|(A2)|(B2)|(E)|(E)|(A1)|(E)|(E)|(A1)|(A1)|(E)|(E)|(B1)|(B2)|(A1)|(A1)|(A1)|(E)|(E)|(E)|(E)|(B1)|(B2)|(E)|(E)|(A1)|(A1)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B1)|(A1)|(B2)|(A1)|(E)|(E)|(B2)|(B1)|(E)|(E)|(A1)|(B2)|(A1)|(E)|(E)|(E)|(E)|(B1)|(A1)|(E)|(E)|(A2)|(B1)|(E)|(E)|(E)|(E)|(B2)|(A2)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B1)|(A1)|(B2)|(A1)|(A1)|(A1)|(E)|(E)|(E)|(E)|(B1)|(B2)|(A1)|(A1)|(A1)|(E)|(E)|(B1)|(E)|(E)|(A1)|(B2)|(A1)|(A1)|(A1) (A1)|(A1)|(A1)|(E)|(E)|(A1)|(A1)|(E)|(E)|(B1)|(E)|(E)|(A1)|(E)|(E)|(E)|(E)|(A1)|(A1)|(A1)|(E)|(E)|(B1)|(A1)|(E)|(E)|(B2)|(A1)|(B1)|(E)|(E)|(A1)|(A2)|(E)|(E)|(B2)|(B1)|(E)|(E)|(A1)|(E)|(E)|(E)|(E)|(A1)|(E)|(E)|(E)|(E)|(E)|(E)|(E)|(E)|(E)|(E)|(A1)|(E)|(E)|(B1)|(B2)|(B1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A2)|(B1)|(E)|(E)|(A1)|(E)|(E)|(A1)|(B1)|(B2)|(A2)|(E)|(E)|(B2)|(E)|(E)|(A1)|(E)|(E)|(E)|(E)|(E)|(E)|(E)|(E)|(A1)|(E)|(E)|(E)|(E)|(E)|(E)|(E)|(E)|(E)|(E)|(B2)|(B1)|(A1)|(A1)|(A1)|(E)|(E)|(B1)|(A1)|(E)|(E)|(B2)|(A1)|(A1)|(E)|(E)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B1)|(B2)|(A1)|(A1)|(E)|(E)|(E)|(E)|(B1)|(A1)|(B2)|(E)|(E)|(A1)|(E)|(E)|(A2)|(B1)|(E)|(E)|(B2)|(E)|(E)|(A1)|(B2)|(B1)|(A2)|(E)|(E)|(E)|(E) (A1)|(A1)|(A1)|(E)|(E)|(A1)|(A1)|(E)|(E)|(B1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A1)|(A1)|(A1)|(E)|(E)|(B1)|(A1)|(A1)|(E)|(E)|(B2)|(A1)|(B1)|(E)|(E)|(A1)|(A2)|(E)|(E)|(B2)|(B1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A1)|(A1)|(A2)|(E)|(E)|(B1)|(B2)|(E)|(E)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B1)|(B2)|(E)|(E)|(B1)|(A1)|(B2)|(E)|(E)|(A2)|(B1)|(E)|(E)|(A1)|(A1)|(E)|(E)|(B1)|(B2)|(E)|(E)|(A2)|(B2)|(E)|(E)|(A1)|(B1)|(E)|(E)|(A2)|(B2)|(E)|(E)|(A1)|(A1)|(E)|(E)|(B1)|(E)|(E)|(A2)|(A1)|(E)|(E)|(B2)|(B2)|(B1)|(A1)|(A1)|(A1)|(E)|(E)|(B1)|(A1)|(E)|(E)|(B2)|(A1)|(A1)|(E)|(E)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B1)|(B2)|(A1)|(A1)|(E)|(E)|(E)|(E)|(B1)|(B2)|(E)|(E)|(A1)|(A1)|(E)|(E)|(A2)|(B1)|(E)|(E)|(B2)|(E)|(E)|(A1)|(B2)|(B1)|(A2)|(E)|(E)|(E)|(E) 0 1-A1 -5683.2779816 2.998E-9 1.525E-7 -5.5766918,-5.5766918,11.1533836,0.,0.,0. C04V [C4(Kr1B1B1I1),2SGV(B2I2),2SGD(B2I2)] 0. 0. -2.7312914 -0.000000000 -0.000000000 -0.000000759 0.000000201 0.000000201 0.000000073 -0.000000201 -0.000000201 0.000000073 -0.000000201 0.000000201 0.000000073 0.000000201 -0.000000201 0.000000073 0.000000000 -0.000000028 -0.000000090 0.000000028 0.000000000 -0.000000090 -0.000000028 -0.000000000 -0.000000090 -0.000000000 0.000000028 -0.000000090 -0.000000000 -0.000000000 0.000000057 -0.000000025 -0.000000025 -0.000000003 -0.000000005 0.000000000 0.000000015 -0.000000000 -0.000000005 0.000000015 -0.000000000 0.000000000 0.000000071 0.000000000 0.000000005 0.000000015 0.000000005 0.000000000 0.000000015 0.000000025 0.000000025 -0.000000003 0.000000025 -0.000000025 -0.000000003 -0.000000025 0.000000025 -0.000000003 -0.000000000 -0.000000000 0.000000651 1334.0482299999999 AuxInfo=1/0/N:10,1,6,7,8,9,4,2,3,5,14,13,16,12,15,18,11,17,19,20/E:(3,4,5,6)(7,8,9,10)(12,13,14,15)(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/rA:20B5B6B6B6B6B6B6B6B6B5IIIIIIIIIKr/rB:s1;s1;s1s2s3;s1s2s3;s2s4;s3s4s6;s2s5s6;s3s5s7s8;s6s7s8s9;s2;s8;s6;s10;s9;s7;s3;s4;s5;s1;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-GALAXY018 SI091KUNI B10I9_para_Kr (1-) ES64L-G16RevC.01 11 C4V[C4(KrBBI),2SGV(B2I2),2SGD(B2I2)] RB3LYP def2QZVPP Freq #N 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 1334.0482299999999 AuxInfo=1/0/N:10,1,6,7,8,9,4,2,3,5,14,13,16,12,15,18,11,17,19,20/E:(3,4,5,6)(7,8,9,10)(12,13,14,15)(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/rA:20B5B6B6B6B6B6B6B6B6B5IIIIIIIIIKr/rB:s1;s1;s1s2s3;s1s2s3;s2s4;s3s4s6;s2s5s6;s3s5s7s8;s6s7s8s9;s2;s8;s6;s10;s9;s7;s3;s4;s5;s1;/rC:;;;;;;;;;;;;;;;;;;;; B10I9_para_Kr (1-) Redundant internal coordinates found in file. (old form). Charge = -1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 2 3 4 5 20 4 5 6 8 11 4 5 7 9 17 6 7 18 8 9 19 7 8 10 13 9 10 16 9 10 12 10 15 14 1.641 1.641 1.641 1.641 2.1056 1.8727 1.8727 1.8106 1.8106 2.1654 1.8727 1.8727 1.8106 1.8106 2.1654 1.8106 1.8106 2.1654 1.8106 1.8106 2.1654 1.8537 1.8537 1.6867 2.1641 1.8537 1.6867 2.1641 1.8537 1.6867 2.1641 1.6867 2.1641 2.1432 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 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 3 20 20 5 20 20 6 8 11 5 8 11 6 11 11 11 7 9 17 5 9 17 7 17 17 17 6 7 18 3 7 18 6 18 18 18 8 9 19 3 9 19 8 19 19 19 7 10 13 8 10 13 8 13 13 13 6 10 16 9 10 16 9 16 16 16 9 10 12 6 10 12 9 12 12 12 8 10 15 7 10 15 8 15 15 15 9 14 8 14 14 14 107.6034 126.1983 126.1983 107.6034 126.1983 126.1983 108.2629 108.2629 118.2443 90.0 101.9334 129.6368 101.9334 129.6368 123.8011 123.8011 108.2629 108.2629 118.2443 90.0 101.9334 129.6368 101.9334 129.6368 123.8011 123.8011 108.2629 108.2629 118.2443 90.0 101.9334 129.6368 101.9334 129.6368 123.8011 123.8011 108.2629 108.2629 118.2443 90.0 101.9334 129.6368 101.9334 129.6368 123.8011 123.8011 102.6787 111.2239 119.9359 102.6787 111.2239 119.9359 90.0 131.0762 131.0762 119.3117 102.6787 111.2239 119.9359 102.6787 111.2239 119.9359 90.0 131.0762 131.0762 119.3117 102.6787 111.2239 119.9359 102.6787 111.2239 119.9359 90.0 131.0762 131.0762 119.3117 102.6787 111.2239 119.9359 102.6787 111.2239 119.9359 90.0 131.0762 131.0762 119.3117 101.9945 129.0028 101.9945 129.0028 129.0028 129.0028 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 20 20 20 2 2 2 20 20 20 5 5 5 20 20 20 4 4 4 20 20 20 5 5 5 8 8 8 11 11 11 4 4 4 6 6 6 11 11 11 1 1 1 5 5 5 11 11 11 1 1 1 4 4 4 11 11 11 5 5 5 9 9 9 17 17 17 4 4 4 7 7 7 17 17 17 1 1 1 5 5 5 17 17 17 1 1 1 4 4 4 17 17 17 1 1 1 3 3 3 18 18 18 1 1 1 2 2 2 18 18 18 1 1 1 3 3 3 19 19 19 1 1 1 2 2 2 19 19 19 2 2 2 8 8 8 13 13 13 4 4 4 7 7 7 13 13 13 2 2 4 4 13 13 4 4 4 6 6 6 16 16 16 3 3 4 4 16 16 2 2 2 6 6 6 12 12 12 2 2 5 5 12 12 3 3 5 5 15 15 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 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 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 11 6 8 11 7 9 17 7 9 17 6 7 18 6 7 18 8 9 19 8 9 19 3 7 18 3 7 18 3 7 18 3 9 19 3 9 19 3 9 19 7 10 13 7 10 13 7 10 13 9 10 12 9 10 12 9 10 12 2 6 18 2 6 18 2 6 18 2 8 19 2 8 19 2 8 19 6 10 16 6 10 16 6 10 16 8 10 15 8 10 15 8 10 15 8 10 13 8 10 13 8 10 13 9 10 16 9 10 16 9 10 16 6 10 12 6 10 12 6 10 12 7 10 15 7 10 15 7 10 15 3 9 16 3 9 16 3 9 16 5 9 12 5 9 12 5 9 12 9 14 9 14 9 14 5 8 15 5 8 15 5 8 15 8 14 8 14 8 14 3 7 15 3 7 15 3 7 15 7 14 7 14 7 14 6 14 6 14 6 14 -32.6196 32.6196 180.0 147.3804 -147.3804 0.0 32.6196 -32.6196 180.0 -147.3804 147.3804 0.0 32.6196 -32.6196 -180.0 -147.3804 147.3804 0.0 -32.6196 32.6196 180.0 147.3804 -147.3804 0.0 0.0 58.0895 -145.9301 -58.0895 0.0 155.9804 145.9301 -155.9804 0.0 0.0 -58.0895 145.9301 58.0895 0.0 -155.9804 -145.9301 155.9804 0.0 19.0453 77.9239 -136.0108 -37.9699 20.9088 166.974 164.1924 -136.9289 9.1363 -19.0453 -77.9239 136.0108 37.9699 -20.9088 -166.974 -164.1924 136.9289 -9.1363 0.0 -58.0895 145.9301 58.0895 0.0 -155.9804 -145.9301 155.9804 0.0 0.0 58.0895 -145.9301 -58.0895 0.0 155.9804 145.9301 -155.9804 0.0 -19.0453 -77.9239 136.0108 37.9699 -20.9088 -166.974 -164.1924 136.9289 -9.1363 19.0453 77.9239 -136.0108 -37.9699 20.9088 166.974 164.1924 -136.9289 9.1363 -19.0453 -77.9239 136.0108 37.9699 -20.9088 -166.974 -164.1924 136.9289 -9.1363 19.0453 77.9239 -136.0108 -37.9699 20.9088 166.974 164.1924 -136.9289 9.1363 19.0453 77.9239 -136.0108 -37.9699 20.9088 166.974 164.1924 -136.9289 9.1363 -19.0453 -77.9239 136.0108 37.9699 -20.9088 -166.974 -164.1924 136.9289 -9.1363 0.0 58.352 -151.0002 -58.352 0.0 150.6478 151.0002 -150.6478 0.0 0.0 -58.352 151.0002 58.352 0.0 -150.6478 -151.0002 150.6478 0.0 -33.697 146.303 33.697 -146.303 180.0 0.0 0.0 58.352 -151.0002 -58.352 0.0 150.6478 151.0002 -150.6478 0.0 33.697 -146.303 -33.697 146.303 180.0 0.0 0.0 -58.352 151.0002 58.352 0.0 -150.6478 -151.0002 150.6478 0.0 33.697 -146.303 -33.697 146.303 180.0 0.0 -33.697 146.303 33.697 -146.303 180.0 0.0 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00725 0.00975 0.00975 0.01064 0.01066 0.01066 0.01066 0.01198 0.01198 0.01305 0.01305 0.01320 0.01335 0.01407 0.01513 0.01513 0.01833 0.01833 0.01969 0.01978 0.01978 0.02013 0.02231 0.02354 0.02354 0.02423 0.02488 0.03482 0.04150 0.04274 0.04274 0.04360 0.04568 0.05466 0.05466 0.06206 0.06396 0.06657 0.08503 0.08867 0.08867 0.09997 0.09997 0.10084 0.12365 0.13819 0.13819 0.13821 0.13864 0.13864 0.14065 0.14074 0.14112 0.15017 Angle between quadratic step and forces= 15.21 degrees. 1 0.00000062 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 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 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 3.10097 3.10097 3.10097 3.10097 3.97910 3.53895 3.53895 3.42146 3.42146 4.09206 3.53895 3.53895 3.42146 3.42146 4.09206 3.42146 3.42146 4.09206 3.42146 3.42146 4.09206 3.50293 3.50293 3.18736 4.08953 3.50293 3.18736 4.08953 3.50293 3.18736 4.08953 3.18736 4.08953 4.05000 1.87803 2.20258 2.20258 1.87803 2.20258 2.20258 1.88954 1.88954 2.06375 1.57080 1.77907 2.26259 1.77907 2.26259 2.16074 2.16074 1.88954 1.88954 2.06375 1.57080 1.77907 2.26259 1.77907 2.26259 2.16074 2.16074 1.88954 1.88954 2.06375 1.57080 1.77907 2.26259 1.77907 2.26259 2.16074 2.16074 1.88954 1.88954 2.06375 1.57080 1.77907 2.26259 1.77907 2.26259 2.16074 2.16074 1.79208 1.94122 2.09328 1.79208 1.94122 2.09328 1.57080 2.28771 2.28771 2.08238 1.79208 1.94122 2.09328 1.79208 1.94122 2.09328 1.57080 2.28771 2.28771 2.08238 1.79208 1.94122 2.09328 1.79208 1.94122 2.09328 1.57080 2.28771 2.28771 2.08238 1.79208 1.94122 2.09328 1.79208 1.94122 2.09328 1.57080 2.28771 2.28771 2.08238 1.78014 2.25152 1.78014 2.25152 2.25152 2.25152 -0.56932 0.56932 3.14159 2.57227 -2.57227 0.00000 0.56932 -0.56932 3.14159 -2.57227 2.57227 0.00000 0.56932 -0.56932 -3.14159 -2.57227 2.57227 0.00000 -0.56932 0.56932 3.14159 2.57227 -2.57227 0.00000 0.00000 1.01385 -2.54696 -1.01385 0.00000 2.72237 2.54696 -2.72237 0.00000 0.00000 -1.01385 2.54696 1.01385 0.00000 -2.72237 -2.54696 2.72237 -0.00000 0.33240 1.36003 -2.37384 -0.66270 0.36493 2.91425 2.86570 -2.38986 0.15946 -0.33240 -1.36003 2.37384 0.66270 -0.36493 -2.91425 -2.86570 2.38986 -0.15946 0.00000 -1.01385 2.54696 1.01385 0.00000 -2.72237 -2.54696 2.72237 0.00000 0.00000 1.01385 -2.54696 -1.01385 -0.00000 2.72237 2.54696 -2.72237 0.00000 -0.33240 -1.36003 2.37384 0.66270 -0.36493 -2.91425 -2.86570 2.38986 -0.15946 0.33240 1.36003 -2.37384 -0.66270 0.36493 2.91425 2.86570 -2.38986 0.15946 -0.33240 -1.36003 2.37384 0.66270 -0.36493 -2.91425 -2.86570 2.38986 -0.15946 0.33240 1.36003 -2.37384 -0.66270 0.36493 2.91425 2.86570 -2.38986 0.15946 0.33240 1.36003 -2.37384 -0.66270 0.36493 2.91425 2.86570 -2.38986 0.15946 -0.33240 -1.36003 2.37384 0.66270 -0.36493 -2.91425 -2.86570 2.38986 -0.15946 -0.00000 1.01843 -2.63545 -1.01843 0.00000 2.62930 2.63545 -2.62930 0.00000 0.00000 -1.01843 2.63545 1.01843 0.00000 -2.62930 -2.63545 2.62930 0.00000 -0.58812 2.55347 0.58812 -2.55347 3.14159 0.00000 0.00000 1.01843 -2.63545 -1.01843 0.00000 2.62930 2.63545 -2.62930 0.00000 0.58812 -2.55347 -0.58812 2.55347 3.14159 0.00000 -0.00000 -1.01843 2.63545 1.01843 0.00000 -2.62930 -2.63545 2.62930 0.00000 0.58812 -2.55347 -0.58812 2.55347 3.14159 -0.00000 -0.58812 2.55347 0.58812 -2.55347 3.14159 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 3.10097 3.10097 3.10097 3.10097 3.97909 3.53895 3.53895 3.42146 3.42146 4.09206 3.53895 3.53895 3.42146 3.42146 4.09206 3.42146 3.42146 4.09206 3.42146 3.42146 4.09206 3.50293 3.50293 3.18736 4.08953 3.50293 3.18736 4.08953 3.50293 3.18736 4.08953 3.18736 4.08953 4.05000 1.87803 2.20258 2.20258 1.87803 2.20258 2.20258 1.88954 1.88954 2.06375 1.57080 1.77907 2.26259 1.77907 2.26259 2.16074 2.16074 1.88954 1.88954 2.06375 1.57080 1.77907 2.26259 1.77907 2.26259 2.16074 2.16074 1.88954 1.88954 2.06375 1.57080 1.77907 2.26259 1.77907 2.26259 2.16074 2.16074 1.88954 1.88954 2.06375 1.57080 1.77907 2.26259 1.77907 2.26259 2.16074 2.16074 1.79208 1.94122 2.09328 1.79208 1.94122 2.09328 1.57080 2.28771 2.28771 2.08238 1.79208 1.94122 2.09328 1.79208 1.94122 2.09328 1.57080 2.28771 2.28771 2.08238 1.79208 1.94122 2.09328 1.79208 1.94122 2.09328 1.57080 2.28771 2.28771 2.08238 1.79208 1.94122 2.09328 1.79208 1.94122 2.09328 1.57080 2.28771 2.28771 2.08238 1.78014 2.25152 1.78014 2.25152 2.25152 2.25152 -0.56932 0.56932 -3.14159 2.57227 -2.57227 0.00000 0.56932 -0.56932 3.14159 -2.57227 2.57227 0.00000 0.56932 -0.56932 3.14159 -2.57227 2.57227 0.00000 -0.56932 0.56932 3.14159 2.57227 -2.57227 0.00000 0.00000 1.01385 -2.54696 -1.01385 0.00000 2.72237 2.54696 -2.72237 0.00000 0.00000 -1.01385 2.54696 1.01385 0.00000 -2.72237 -2.54696 2.72237 0.00000 0.33240 1.36003 -2.37384 -0.66270 0.36493 2.91425 2.86570 -2.38986 0.15946 -0.33240 -1.36003 2.37384 0.66270 -0.36493 -2.91425 -2.86570 2.38986 -0.15946 0.00000 -1.01385 2.54696 1.01385 0.00000 -2.72237 -2.54696 2.72237 0.00000 0.00000 1.01385 -2.54696 -1.01385 0.00000 2.72237 2.54696 -2.72237 0.00000 -0.33240 -1.36003 2.37384 0.66270 -0.36493 -2.91425 -2.86570 2.38986 -0.15946 0.33240 1.36003 -2.37384 -0.66270 0.36493 2.91425 2.86570 -2.38986 0.15946 -0.33240 -1.36003 2.37384 0.66270 -0.36493 -2.91425 -2.86570 2.38986 -0.15946 0.33240 1.36003 -2.37384 -0.66270 0.36493 2.91425 2.86570 -2.38986 0.15946 0.33240 1.36003 -2.37384 -0.66270 0.36493 2.91425 2.86570 -2.38986 0.15946 -0.33240 -1.36003 2.37384 0.66270 -0.36493 -2.91425 -2.86570 2.38986 -0.15946 0.00000 1.01843 -2.63545 -1.01843 0.00000 2.62930 2.63545 -2.62930 0.00000 0.00000 -1.01843 2.63545 1.01843 0.00000 -2.62930 -2.63545 2.62930 0.00000 -0.58812 2.55347 0.58812 -2.55347 3.14159 0.00000 0.00000 1.01843 -2.63545 -1.01843 0.00000 2.62930 2.63545 -2.62930 0.00000 0.58812 -2.55347 -0.58812 2.55347 3.14159 0.00000 0.00000 -1.01843 2.63545 1.01843 0.00000 -2.62930 -2.63545 2.62930 0.00000 0.58812 -2.55347 -0.58812 2.55347 3.14159 0.00000 -0.58812 2.55347 0.58812 -2.55347 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000011 0.000001 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -4.069215e-12 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 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 2 3 4 5 20 4 5 6 8 11 4 5 7 9 17 6 7 18 8 9 19 7 8 10 13 9 10 16 9 10 12 10 15 14 1.641 1.641 1.641 1.641 2.1056 1.8727 1.8727 1.8106 1.8106 2.1654 1.8727 1.8727 1.8106 1.8106 2.1654 1.8106 1.8106 2.1654 1.8106 1.8106 2.1654 1.8537 1.8537 1.6867 2.1641 1.8537 1.6867 2.1641 1.8537 1.6867 2.1641 1.6867 2.1641 2.1432 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 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 3 20 20 5 20 20 6 8 11 5 8 11 6 11 11 11 7 9 17 5 9 17 7 17 17 17 6 7 18 3 7 18 6 18 18 18 8 9 19 3 9 19 8 19 19 19 7 10 13 8 10 13 8 13 13 13 6 10 16 9 10 16 9 16 16 16 9 10 12 6 10 12 9 12 12 12 8 10 15 7 10 15 8 15 15 15 9 14 8 14 14 14 107.6034 126.1983 126.1983 107.6034 126.1983 126.1983 108.2629 108.2629 118.2443 90.0 101.9334 129.6368 101.9334 129.6368 123.8011 123.8011 108.2629 108.2629 118.2443 90.0 101.9334 129.6368 101.9334 129.6368 123.8011 123.8011 108.2629 108.2629 118.2443 90.0 101.9334 129.6368 101.9334 129.6368 123.8011 123.8011 108.2629 108.2629 118.2443 90.0 101.9334 129.6368 101.9334 129.6368 123.8011 123.8011 102.6787 111.2239 119.9359 102.6787 111.2239 119.9359 90.0 131.0762 131.0762 119.3117 102.6787 111.2239 119.9359 102.6787 111.2239 119.9359 90.0 131.0762 131.0762 119.3117 102.6787 111.2239 119.9359 102.6787 111.2239 119.9359 90.0 131.0762 131.0762 119.3117 102.6787 111.2239 119.9359 102.6787 111.2239 119.9359 90.0 131.0762 131.0762 119.3117 101.9945 129.0028 101.9945 129.0028 129.0028 129.0028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 20 20 20 2 2 2 20 20 20 5 5 5 20 20 20 4 4 4 20 20 20 5 5 5 8 8 8 11 11 11 4 4 4 6 6 6 11 11 11 1 1 1 5 5 5 11 11 11 1 1 1 4 4 4 11 11 11 5 5 5 9 9 9 17 17 17 4 4 4 7 7 7 17 17 17 1 1 1 5 5 5 17 17 17 1 1 1 4 4 4 17 17 17 1 1 1 3 3 3 18 18 18 1 1 1 2 2 2 18 18 18 1 1 1 3 3 3 19 19 19 1 1 1 2 2 2 19 19 19 2 2 2 8 8 8 13 13 13 4 4 4 7 7 7 13 13 13 2 2 4 4 13 13 4 4 4 6 6 6 16 16 16 3 3 4 4 16 16 2 2 2 6 6 6 12 12 12 2 2 5 5 12 12 3 3 5 5 15 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 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 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 11 6 8 11 7 9 17 7 9 17 6 7 18 6 7 18 8 9 19 8 9 19 3 7 18 3 7 18 3 7 18 3 9 19 3 9 19 3 9 19 7 10 13 7 10 13 7 10 13 9 10 12 9 10 12 9 10 12 2 6 18 2 6 18 2 6 18 2 8 19 2 8 19 2 8 19 6 10 16 6 10 16 6 10 16 8 10 15 8 10 15 8 10 15 8 10 13 8 10 13 8 10 13 9 10 16 9 10 16 9 10 16 6 10 12 6 10 12 6 10 12 7 10 15 7 10 15 7 10 15 3 9 16 3 9 16 3 9 16 5 9 12 5 9 12 5 9 12 9 14 9 14 9 14 5 8 15 5 8 15 5 8 15 8 14 8 14 8 14 3 7 15 3 7 15 3 7 15 7 14 7 14 7 14 6 14 6 14 6 -32.6196 32.6196 -180.0 147.3804 -147.3804 0.0 32.6196 -32.6196 180.0 -147.3804 147.3804 0.0 32.6196 -32.6196 180.0 -147.3804 147.3804 0.0 -32.6196 32.6196 180.0 147.3804 -147.3804 0.0 0.0 58.0895 -145.9301 -58.0895 0.0 155.9804 145.9301 -155.9804 0.0 0.0 -58.0895 145.9301 58.0895 0.0 -155.9804 -145.9301 155.9804 0.0 19.0453 77.9239 -136.0108 -37.9699 20.9088 166.974 164.1924 -136.9289 9.1363 -19.0453 -77.9239 136.0108 37.9699 -20.9088 -166.974 -164.1924 136.9289 -9.1363 0.0 -58.0895 145.9301 58.0895 0.0 -155.9804 -145.9301 155.9804 0.0 0.0 58.0895 -145.9301 -58.0895 0.0 155.9804 145.9301 -155.9804 0.0 -19.0453 -77.9239 136.0108 37.9699 -20.9088 -166.974 -164.1924 136.9289 -9.1363 19.0453 77.9239 -136.0108 -37.9699 20.9088 166.974 164.1924 -136.9289 9.1363 -19.0453 -77.9239 136.0108 37.9699 -20.9088 -166.974 -164.1924 136.9289 -9.1363 19.0453 77.9239 -136.0108 -37.9699 20.9088 166.974 164.1924 -136.9289 9.1363 19.0453 77.9239 -136.0108 -37.9699 20.9088 166.974 164.1924 -136.9289 9.1363 -19.0453 -77.9239 136.0108 37.9699 -20.9088 -166.974 -164.1924 136.9289 -9.1363 0.0 58.352 -151.0002 -58.352 0.0 150.6478 151.0002 -150.6478 0.0 0.0 -58.352 151.0002 58.352 0.0 -150.6478 -151.0002 150.6478 0.0 -33.697 146.303 33.697 -146.303 180.0 0.0 0.0 58.352 -151.0002 -58.352 0.0 150.6478 151.0002 -150.6478 0.0 33.697 -146.303 -33.697 146.303 180.0 0.0 0.0 -58.352 151.0002 58.352 0.0 -150.6478 -151.0002 150.6478 0.0 33.697 -146.303 -33.697 146.303 180.0 0.0 -33.697 146.303 33.697 -146.303 180.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 563 334 435 435 A1 A2 B1 B2 434 273 345 345 A1 A2 B1 B2 1397 2739 1767 156 156 5312.5478208596 20 20 8 4.00e+00 60 F 0.000000 1.640965 0.000000 1.640965 2.648445 0.000000 1.640965 1.872733 1.872733 0.000000 1.640965 1.872733 1.872733 2.648445 0.000000 2.798753 1.810559 2.861375 1.810559 2.861375 0.000000 2.798753 2.861375 1.810559 1.810559 2.861375 1.853671 0.000000 2.798753 1.810559 2.861375 2.861375 1.810559 1.853671 2.621486 0.000000 2.798753 2.861375 1.810559 2.861375 1.810559 2.621486 1.853671 1.853671 0.000000 3.534370 2.886876 2.886876 2.886876 2.886876 1.686677 1.686677 1.686677 1.686677 0.000000 3.277953 2.165424 4.695852 3.656507 3.656507 3.511318 4.947844 3.511318 4.947844 4.794774 0.000000 4.662915 3.445579 4.930844 4.930844 3.445579 3.659370 4.700925 2.164088 3.659370 3.331976 4.106298 0.000000 4.662915 3.445579 4.930844 3.445579 4.930844 2.164088 3.659370 3.659370 4.700925 3.331976 4.106298 4.697550 0.000000 5.677535 4.891084 4.891084 4.891084 4.891084 3.462380 3.462380 3.462380 3.462380 2.143165 6.525549 4.100934 4.100934 0.000000 4.662915 4.930844 3.445579 4.930844 3.445579 4.700925 3.659370 3.659370 2.164088 3.331976 6.903378 4.697550 6.643339 4.100934 0.000000 4.662915 4.930844 3.445579 3.445579 4.930844 3.659370 2.164088 4.700925 3.659370 3.331976 6.903378 6.643339 4.697550 4.100934 4.697550 0.000000 3.277953 4.695852 2.165424 3.656507 3.656507 4.947844 3.511318 4.947844 3.511318 4.794774 6.555533 6.903378 6.903378 6.525549 4.106298 4.106298 0.000000 3.277953 3.656507 3.656507 2.165424 4.695852 3.511318 3.511318 4.947844 4.947844 4.794774 4.635462 6.903378 4.106298 6.525549 6.903378 4.106298 4.635462 0.000000 3.277953 3.656507 3.656507 4.695852 2.165424 4.947844 4.947844 3.511318 3.511318 4.794774 4.635462 4.106298 6.903378 6.525549 4.106298 6.903378 4.635462 6.555533 0.000000 2.105649 3.347803 3.347803 3.347803 3.347803 4.762422 4.762422 4.762422 4.762422 5.640018 3.914820 6.321236 6.321236 7.783184 6.321236 6.321236 3.914820 3.914820 3.914820 0.000000 B10I9Kr(1-) C4V 8 C2V 4 C2V 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1334.0482299999999 AuxInfo=1/0/N:10,1,6,7,8,9,4,2,3,5,14,13,16,12,15,18,11,17,19,20/E:(3,4,5,6)(7,8,9,10)(12,13,14,15)(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/rA:20B5B6B6B6B6B6B6B6B6B5IIIIIIIIIKr/rB:s1;s1;s1s2s3;s1s2s3;s2s4;s3s4s6;s2s5s6;s3s5s7s8;s6s7s8s9;s2;s8;s6;s10;s9;s7;s3;s4;s5;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.0450948 0.0435949 0.0435949 (A1)|(A1)|(A1)|(E)|(E)|(A1)|(A1)|(E)|(E)|(B1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A1)|(A1)|(A1)|(E)|(E)|(B1)|(A1)|(A1)|(E)|(E)|(B2)|(A1)|(B1)|(E)|(E)|(A1)|(A2)|(E)|(E)|(B2)|(B1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A1)|(A1)|(A2)|(E)|(E)|(B1)|(B2)|(E)|(E)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B1)|(B2)|(E)|(E)|(B1)|(A1)|(B2)|(E)|(E)|(A2)|(B1)|(E)|(E)|(A1)|(A1)|(E)|(E)|(B1)|(B2)|(E)|(E)|(A2)|(B2)|(E)|(E)|(A1)|(B1)|(E)|(E)|(A2)|(B2)|(E)|(E)|(A1)|(A1)|(E)|(E)|(B1)|(E)|(E)|(A2)|(A1)|(E)|(E)|(B2)|(B2)|(B1)|(A1)|(A1)|(A1)|(E)|(E)|(B1)|(A1)|(E)|(E)|(B2)|(A1)|(A1)|(E)|(E)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B1)|(B2)|(A1)|(A1)|(E)|(E)|(E)|(E)|(B1)|(B2)|(E)|(E)|(A1)|(A1)|(E)|(E)|(A2)|(B1)|(E)|(E)|(B2)|(E)|(E)|(A1)|(B2)|(B1)|(A2)|(E)|(E)|(E)|(E) (A1)|(A1)|(E)|(E)|(B1)|(A1)|(E)|(E)|(B2)|(A1)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B1)|(B2)|(B1)|(A1)|(A2)|(E)|(E)|(B2)|(A1)|(E)|(E)|(E)|(E)|(B2)|(A1)|(B1)|(E)|(E)|(B2)|(A1)|(B1)|(E)|(E)|(A1)|(A1)|(B1)|(E)|(E)|(E)|(E)|(A2)|(B2)|(A1)|(E)|(E)|(A2)|(E)|(E)|(A1)|(E)|(E)|(B1)|(A2)|(E)|(E)|(B2)|(E)|(E)|(B1)|(B2)|(E)|(E)|(A1)|(E)|(E)|(B1)|(B2)|(A1)|(E)|(E)|(B1)|(A2)|(A1)|(B2)|(A2)|(A1)|(B1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B1)|(E)|(E)|(B2)|(E)|(E)|(B1)|(E)|(E)|(A1)|(A1)|(B2)|(E)|(E)|(A1)|(B1)|(B2)|(E)|(E)|(A1)|(A2)|(E)|(E)|(E)|(E)|(A2)|(B2)|(A1)|(B1)|(E)|(E)|(B1)|(A2)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A1)|(A1)|(E)|(E)|(E)|(E)|(B1)|(B2)|(A2)|(A1)|(E)|(E)|(A1)|(B1)|(A1)|(E)|(E)|(B2)|(E)|(E)|(E)|(E)|(A1)|(E)|(E)|(A2)|(B1)|(E)|(E)|(B2)|(B2)|(A1)|(B1)|(B2)|(E)|(E)|(A1)|(E)|(E)|(B1)|(E)|(E)|(A1)|(B1)|(B2)|(A1)|(A2)|(A1)|(B1)|(E)|(E)|(E)|(E)|(A2)|(E)|(E)|(B2)|(A2)|(E)|(E)|(B1)|(A1)|(E)|(E)|(A1)|(B1)|(B2)|(E)|(E)|(A2)|(B1)|(B2)|(E)|(E)|(A1)|(E)|(E)|(B2)|(E)|(E)|(E)|(E)|(A2)|(A1)|(B1)|(A2)|(B2)|(E)|(E)|(A1)|(E)|(E)|(B2)|(B1)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B1)|(B2)|(A1)|(E)|(E)|(A2)|(A1)|(E)|(E)|(E)|(E)|(A1)|(B1)|(E)|(E)|(B2)|(A1)|(B2)|(E)|(E)|(A1)|(B1)|(E)|(E)|(A1)|(B1)|(E)|(E)|(B2)|(A1)|(E)|(E)|(B1)|(A1)|(B2)|(E)|(E)|(E)|(E)|(A2)|(B1)|(E)|(E)|(E)|(E)|(A1)|(A1)|(B2)|(A2)|(E)|(E)|(A2)|(B1)|(E)|(E)|(A1)|(B2)|(B1)|(B2)|(E)|(E)|(A1)|(E)|(E)|(A2)|(A1)|(E)|(E)|(B1)|(E)|(E)|(A1)|(B2)|(B1)|(A1)|(A2)|(E)|(E)|(B2)|(A1)|(E)|(E)|(E)|(E)|(B1)|(A1)|(E)|(E)|(B2)|(B2)|(E)|(E)|(A1)|(B1)|(A1)|(E)|(E)|(E)|(E)|(B2)|(B1)|(E)|(E)|(A1)|(A2)|(E)|(E)|(B2)|(A1)|(B1)|(E)|(E)|(B1)|(E)|(E)|(B2)|(B1)|(E)|(E)|(A1)|(E)|(E)|(E)|(E)|(A2)|(B2)|(A1)|(B2)|(B1)|(E)|(E)|(A2)|(A2)|(E)|(E)|(B2)|(B1)|(A2)|(A1)|(E)|(E)|(E)|(E)|(A2)|(A1)|(B2)|(E)|(E)|(B1)|(E)|(E)|(A1)|(B1)|(E)|(E)|(E)|(E)|(B2)|(A1)|(B1)|(E)|(E)|(A1)|(E)|(E)|(B1)|(B2)|(A2)|(E)|(E)|(E)|(E)|(B2)|(A2)|(A1)|(A1)|(E)|(E)|(B1)|(A2)|(B2)|(A2)|(B2)|(A1)|(B1)|(E)|(E)|(E)|(E)|(A1)|(B2)|(E)|(E)|(E)|(E)|(B1)|(E)|(E)|(B1)|(A1)|(B2)|(E)|(E)|(A1)|(E)|(E)|(B2)|(E)|(E)|(B1)|(A1)|(A1)|(A2)|(E)|(E)|(A2)|(E)|(E)|(A1)|(E)|(E)|(A1)|(B1)|(A2)|(B2)|(E)|(E)|(A1)|(B1)|(B2)|(B1)|(A1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(B1)|(E)|(E)|(B2)|(E)|(E)|(A1)|(E)|(E)|(A1)|(B1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(B2)|(B1)|(A2)|(E)|(E)|(E)|(E)|(A1)|(B2)|(B1)|(E)|(E)|(E)|(E)|(A1)|(E)|(E)|(A1)|(B2)|(A2)|(A1)|(A2)|(B1)|(B1)|(E)|(E)|(A1)|(B2)|(A2)|(E)|(E)|(E)|(E)|(A1)|(E)|(E)|(B2)|(A1)|(B1)|(B1)|(B2)|(E)|(E)|(A1)|(A2)|(A1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(E)|(E)|(E)|(E)|(B1)|(E)|(E)|(B1)|(A1)|(B2)|(E)|(E)|(A2)|(B1)|(E)|(E)|(B2)|(A2)|(A1)|(E)|(E)|(B1)|(A1)|(E)|(E)|(B2)|(A2)|(E)|(E)|(B2)|(A1)|(E)|(E)|(B1)|(A2)|(E)|(E)|(A1)|(E)|(E)|(A2)|(E)|(E)|(A1)|(E)|(E)|(B2)|(B1)|(B2)|(B1)|(B2)|(E)|(E)|(A1)|(B1)|(A2)|(A1)|(E)|(E)|(B1)|(E)|(E)|(B2)|(E)|(E)|(A2)|(B1)|(E)|(E)|(A1)|(E)|(E)|(A2)|(E)|(E)|(B2)|(A1)|(B1)|(B2)|(B2)|(A1)|(E)|(E)|(E)|(E)|(A2)|(B1)|(E)|(E)|(A1)|(E)|(E)|(A1)|(A1)|(E)|(E)|(B2)|(B1)|(B2)|(B1)|(E)|(E)|(A1)|(E)|(E)|(A1)|(E)|(E)|(E)|(E)|(B1)|(A1)|(E)|(E)|(A2)|(B2)|(A1)|(B1)|(A2)|(E)|(E)|(A1)|(B2)|(B1)|(A2)|(A1)|(E)|(E)|(E)|(E)|(B1)|(B1)|(A1)|(B2)|(E)|(E)|(B2)|(A1)|(E)|(E)|(A2)|(E)|(E)|(B2)|(A1)|(B1)|(E)|(E)|(A1)|(A2)|(B2)|(E)|(E)|(A1)|(E)|(E)|(B1)|(E)|(E)|(A2)|(A1)|(E)|(E)|(B2)|(E)|(E)|(A1)|(A1)|(A2)|(A1)|(B2)|(B1)|(E)|(E)|(A1)|(E)|(E)|(B2)|(B1)|(E)|(E)|(B2)|(E)|(E)|(A1)|(E)|(E)|(B1)|(B2)|(E)|(E)|(E)|(E)|(E)|(E)|(A1)|(B1)|(A2)|(B2)|(A2)|(E)|(E)|(B1)|(E)|(E)|(A1)|(B2)|(B1)|(E)|(E)|(A1)|(B1)|(E)|(E)|(A2)|(A1)|(A2)|(A1)|(B2)|(E)|(E)|(A1)|(E)|(E)|(B2)|(E)|(E)|(B1)|(E)|(E)|(E)|(E)|(B1)|(B2)|(A2)|(A1)|(E)|(E)|(B2)|(B1)|(E)|(E)|(A1)|(B1)|(E)|(E)|(A2)|(B1)|(A2)|(A1)|(A1)|(E)|(E)|(B2)|(E)|(E)|(B2)|(E)|(E)|(A1)|(A1)|(B1)|(E)|(E)|(E)|(E)|(E)|(E)|(B2)|(A1)|(E)|(E)|(A2)|(A2)|(B1)|(A1)|(E)|(E)|(B2)|(E)|(E)|(B1)|(A1)|(E)|(E)|(B2)|(E)|(E)|(B2)|(A1)|(B1)|(B2)|(A1)|(B1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(E)|(E)|(B1)|(A2)|(A2)|(E)|(E)|(B1)|(A1)|(E)|(E)|(E)|(E)|(B2)|(E)|(E)|(A1)|(A1)|(E)|(E)|(B1)|(B2)|(A1)|(E)|(E)|(A2)|(A1)|(E)|(E)|(E)|(E)|(A1)|(A2)|(E)|(E)|(B2)|(A2)|(B1)|(E)|(E)|(B2)|(A1)|(A1)|(B1)|(B2)|(E)|(E)|(B1)|(E)|(E)|(A2)|(A1)|(E)|(E)|(B1)|(A1)|(B2)|(E)|(E)|(B1)|(A2)|(B2)|(A1)|(E)|(E)|(E)|(E)|(E)|(E)|(A2)|(E)|(E)|(A1)|(E)|(E)|(B1)|(B2)|(E)|(E)|(A1)|(B1)|(A1)|(B2)|(E)|(E)|(A1)|(E)|(E)|(B1)|(B2)|(E)|(E)|(B1)|(B2)|(E)|(E)|(A1)|(E)|(E)|(A2)|(E)|(E)|(B2)|(A1)|(A2)|(B1)|(E)|(E)|(B1)|(E)|(E)|(B2)|(A1)|(B1)|(A2)|(B2)|(A1)|(E)|(E)|(B2)|(B1)|(A1)|(A2)|(E)|(E)|(B1)|(E)|(E)|(B2)|(A1)|(A1)|(E)|(E)|(E)|(E)|(A1)|(E)|(E)|(E)|(E)|(A1)|(B1)|(E)|(E)|(A1)|(A2)|(B2)|(E)|(E)|(A2)|(E)|(E)|(A1)|(A1)|(B2)|(B1)|(A2)|(E)|(E)|(A1)|(B2)|(B1)|(A1)|(E)|(E)|(E)|(E)|(A1)|(A2)|(B2)|(B1)|(E)|(E)|(E)|(E)|(B2)|(E)|(E)|(B1)|(A1)|(E)|(E)|(E)|(E)|(A2)|(B2)|(B1)|(B2)|(A1)|(E)|(E)|(E)|(E)|(A1)|(B1)|(E)|(E)|(A2)|(E)|(E)|(A2)|(B2)|(B1)|(B1)|(B2)|(A1)|(B2)|(E)|(E)|(B1)|(E)|(E)|(A1)|(B1)|(E)|(E)|(E)|(E)|(B2)|(A1)|(A2)|(A1)|(E)|(E)|(A1)|(A2)|(E)|(E)|(B1)|(E)|(E)|(B2)|(A2)|(A1)|(B2)|(E)|(E)|(B1)|(E)|(E)|(A1)|(A1)|(E)|(E)|(E)|(E)|(A1)|(B1)|(B2)|(A1)|(A1)|(E)|(E)|(B2)|(B1)|(E)|(E)|(A1)|(A2)|(E)|(E)|(B2)|(B1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(B1)|(E)|(E)|(A2)|(A1)|(E)|(E)|(E)|(E)|(B1)|(B2)|(B1)|(E)|(E)|(A1)|(A2)|(E)|(E)|(B2)|(B1)|(E)|(E)|(A1)|(A2)|(B2)|(B2)|(E)|(E)|(B1)|(E)|(E)|(A1)|(E)|(E)|(A2)|(E)|(E)|(A1)|(B1)|(A2)|(B2)|(E)|(E)|(A1)|(E)|(E)|(A1)|(A1)|(E)|(E)|(B1)|(B2)|(A1)|(A1)|(A1)|(E)|(E)|(E)|(E)|(B1)|(B2)|(E)|(E)|(A1)|(A1)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B1)|(A1)|(B2)|(A1)|(E)|(E)|(B2)|(B1)|(E)|(E)|(A1)|(B2)|(A1)|(E)|(E)|(E)|(E)|(B1)|(A1)|(E)|(E)|(A2)|(B1)|(E)|(E)|(E)|(E)|(B2)|(A2)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B1)|(A1)|(B2)|(A1)|(A1)|(A1)|(E)|(E)|(E)|(E)|(B1)|(B2)|(A1)|(A1)|(A1)|(E)|(E)|(B1)|(E)|(E)|(A1)|(B2)|(A1)|(A1)|(A1) 2 -5683.27798161 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. CalDSu exits because no D1Ps are significant. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 7.17D-13 3.70D-09 XBig12= 6.17D+02 5.70D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 7.17D-13 3.70D-09 XBig12= 1.46D+02 1.78D+00. 27 vectors produced by pass 2 Test12= 7.17D-13 3.70D-09 XBig12= 1.70D+01 3.70D-01. 27 vectors produced by pass 3 Test12= 7.17D-13 3.70D-09 XBig12= 2.29D+00 1.60D-01. 27 vectors produced by pass 4 Test12= 7.17D-13 3.70D-09 XBig12= 1.44D-01 3.62D-02. 27 vectors produced by pass 5 Test12= 7.17D-13 3.70D-09 XBig12= 5.81D-03 1.39D-02. 27 vectors produced by pass 6 Test12= 7.17D-13 3.70D-09 XBig12= 2.55D-04 2.23D-03. 27 vectors produced by pass 7 Test12= 7.17D-13 3.70D-09 XBig12= 5.29D-06 2.08D-04. 27 vectors produced by pass 8 Test12= 7.17D-13 3.70D-09 XBig12= 1.60D-07 3.99D-05. 24 vectors produced by pass 9 Test12= 7.17D-13 3.70D-09 XBig12= 2.14D-09 4.46D-06. 14 vectors produced by pass 10 Test12= 7.17D-13 3.70D-09 XBig12= 2.94D-11 5.35D-07. 3 vectors produced by pass 11 Test12= 7.17D-13 3.70D-09 XBig12= 4.00D-13 6.51D-08. 2 vectors produced by pass 12 Test12= 7.17D-13 3.70D-09 XBig12= 4.01D-15 8.13D-09. InvSVY: IOpt=1 It= 1 EMax= 5.19D-15 Solved reduced A of dimension 286 with 27 vectors. Isotropic polarizability for W= 0.000000 453.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT1451537.900S Mon Jul 6 05:46:42 2020 -512.78662 -67.14256 -60.71897 -60.71717 -60.71717 -9.66064 -7.36597 -7.36055 -7.36055 -6.74168 -6.74168 -6.74168 -6.74168 -6.72496 -6.72496 -6.72496 -6.72496 -6.71824 -6.70694 -6.70672 -6.70672 -6.70656 -6.70261 -6.69540 -6.69524 -6.69524 -6.69507 -6.65708 -4.76399 -4.76399 -4.76399 -4.76399 -4.75587 -4.75587 -4.75587 -4.75587 -4.75563 -4.75563 -4.75563 -4.75563 -4.74731 -4.74731 -4.74731 -4.74731 -4.74052 -4.73938 -4.73938 -4.73938 -4.73938 -4.73867 -4.73867 -4.73867 -4.73867 -4.73234 -4.73234 -3.24210 -3.24054 -3.24054 -3.23620 -3.23619 -1.81292 -1.81292 -1.81292 -1.81292 -1.81000 -1.81000 -1.81000 -1.81000 -1.80983 -1.80983 -1.80983 -1.80983 -1.80274 -1.80274 -1.80274 -1.80274 -1.80273 -1.80273 -1.80273 -1.80273 -1.79625 -1.79625 -1.79625 -1.79625 -1.79352 -1.79352 -1.79352 -1.79352 -1.79293 -1.79293 -1.79293 -1.79293 -1.78952 -1.78646 -1.78646 -1.78601 -1.78601 -1.78601 -1.78601 -1.78599 -1.78599 -1.78599 -1.78599 -1.77933 -1.77933 -0.90559 -0.72475 -0.61687 -0.61626 -0.61626 -0.60333 -0.59907 -0.59133 -0.59133 -0.58747 -0.57889 -0.54921 -0.49015 -0.49015 -0.45175 -0.39110 -0.39110 -0.36278 -0.35508 -0.35508 -0.32863 -0.32717 -0.31547 -0.26014 -0.25347 -0.25347 -0.24424 -0.24424 -0.24357 -0.23509 -0.23245 -0.23245 -0.23087 -0.18084 -0.17951 -0.17951 -0.17708 -0.17455 -0.16988 -0.16988 -0.16626 -0.15826 -0.15826 -0.15714 -0.15611 -0.15248 -0.15034 -0.14196 -0.14196 -0.13687 -0.13687 -0.00871 0.04200 0.04574 0.04574 0.08720 0.08952 0.09061 0.09061 0.09842 0.09842 0.11876 0.12108 0.12108 0.12372 0.13086 0.13086 0.14678 0.14736 0.15433 0.15521 0.15778 0.16073 0.16073 0.16643 0.16764 0.17113 0.17113 0.17552 0.17552 0.17769 0.18361 0.18675 0.18814 0.18814 0.19012 0.19382 0.19547 0.20154 0.20154 0.20367 0.20959 0.21345 0.21989 0.21989 0.22379 0.22379 0.22458 0.23276 0.23456 0.23629 0.23629 0.23904 0.24498 0.24498 0.25276 0.25410 0.25410 0.25700 0.25926 0.25989 0.25989 0.26166 0.26248 0.26248 0.27032 0.27634 0.28267 0.28267 0.29683 0.30572 0.30572 0.30603 0.31485 0.32590 0.33223 0.33223 0.34900 0.35117 0.35273 0.35686 0.35979 0.36153 0.36164 0.36301 0.36301 0.36944 0.37299 0.37425 0.37425 0.37955 0.38073 0.38073 0.38327 0.38561 0.38561 0.38851 0.39232 0.39232 0.39570 0.40784 0.40784 0.42189 0.42192 0.42192 0.42374 0.42949 0.43166 0.43735 0.43735 0.43934 0.44702 0.44781 0.44785 0.44785 0.44881 0.45087 0.46056 0.46056 0.47405 0.47405 0.47728 0.47956 0.47994 0.48174 0.48882 0.48882 0.49153 0.49218 0.49494 0.49494 0.49612 0.49889 0.50383 0.50383 0.50948 0.51365 0.51422 0.51422 0.52292 0.52292 0.52954 0.53057 0.53387 0.53431 0.53507 0.53507 0.54590 0.54911 0.55136 0.55662 0.55662 0.56564 0.56584 0.56584 0.57196 0.57196 0.58133 0.58561 0.58561 0.59608 0.59822 0.60507 0.60507 0.60512 0.61871 0.61912 0.62662 0.62871 0.63798 0.63798 0.64078 0.64551 0.64551 0.65029 0.66875 0.66875 0.68472 0.68635 0.69184 0.69963 0.70282 0.70437 0.70617 0.70669 0.70669 0.71184 0.71184 0.71812 0.71986 0.71986 0.72428 0.73207 0.73322 0.73322 0.73380 0.73962 0.74003 0.74003 0.74289 0.74376 0.74527 0.75388 0.75388 0.76158 0.77004 0.77011 0.77242 0.77242 0.78286 0.78475 0.78475 0.79721 0.80422 0.80422 0.81032 0.81032 0.81239 0.81474 0.82489 0.82958 0.82967 0.83836 0.83836 0.84261 0.84406 0.84406 0.84727 0.85249 0.85322 0.86339 0.86339 0.86876 0.87173 0.87173 0.87499 0.87708 0.87719 0.88303 0.88303 0.88521 0.89983 0.90227 0.90227 0.90714 0.90714 0.91306 0.91513 0.91789 0.91789 0.92868 0.93922 0.94290 0.94897 0.94897 0.95288 0.95428 0.95962 0.95962 0.96890 0.97096 0.97297 0.97297 0.97355 0.97971 0.99164 0.99164 0.99196 0.99613 0.99669 1.00046 1.00046 1.00457 1.00457 1.00554 1.00909 1.02642 1.02642 1.02754 1.02754 1.03715 1.05013 1.05791 1.05926 1.06156 1.06156 1.06328 1.06532 1.06902 1.06902 1.06952 1.07154 1.07500 1.07810 1.08612 1.08612 1.08790 1.09077 1.09077 1.09735 1.10088 1.10341 1.10341 1.10546 1.10854 1.10854 1.11157 1.11397 1.11943 1.12163 1.12204 1.12224 1.12224 1.12988 1.13129 1.13354 1.13354 1.14222 1.14222 1.14374 1.15155 1.15207 1.15207 1.16144 1.16821 1.16849 1.16849 1.17049 1.17166 1.18434 1.18631 1.18631 1.18916 1.18916 1.19369 1.19541 1.20562 1.20562 1.22091 1.22130 1.22313 1.22313 1.22343 1.22478 1.23401 1.24187 1.24187 1.24931 1.27683 1.27683 1.28574 1.29120 1.29712 1.29712 1.30463 1.30779 1.30779 1.31254 1.31254 1.31535 1.32138 1.32604 1.32653 1.32936 1.33095 1.33095 1.33323 1.34859 1.34912 1.34912 1.35121 1.35751 1.36256 1.36404 1.37995 1.37995 1.39662 1.39662 1.39721 1.39830 1.40075 1.40085 1.40085 1.40379 1.42123 1.42123 1.42512 1.43216 1.43348 1.43348 1.44052 1.44052 1.44066 1.44242 1.44465 1.44902 1.44902 1.45332 1.46318 1.46318 1.46432 1.46988 1.47139 1.47523 1.47523 1.48199 1.48199 1.48214 1.48530 1.48783 1.49799 1.50788 1.50788 1.51187 1.52328 1.52586 1.53222 1.53764 1.53788 1.53863 1.54310 1.54310 1.55998 1.55998 1.56430 1.56911 1.57090 1.57090 1.57603 1.57603 1.58208 1.59032 1.59032 1.59218 1.59257 1.59572 1.59924 1.59924 1.60094 1.61029 1.61029 1.61785 1.62162 1.62162 1.62526 1.62648 1.63539 1.63882 1.65269 1.65269 1.65555 1.65944 1.65944 1.66026 1.66441 1.66441 1.66732 1.67317 1.67480 1.67543 1.68197 1.68197 1.68568 1.68610 1.68650 1.69291 1.70402 1.70615 1.70615 1.70920 1.71408 1.71662 1.71662 1.73155 1.73430 1.73430 1.73622 1.75441 1.75441 1.75810 1.76185 1.76185 1.76744 1.78140 1.78841 1.78841 1.79157 1.79690 1.81485 1.81485 1.81486 1.81940 1.82016 1.82872 1.82872 1.84910 1.84910 1.84941 1.86673 1.86936 1.88184 1.88184 1.89607 1.89607 1.89677 1.89855 1.89855 1.90519 1.90920 1.91121 1.92446 1.92887 1.93280 1.93986 1.94506 1.94506 1.95051 1.95267 1.95664 1.96045 1.96045 1.96683 1.96683 1.96901 1.97483 1.97483 1.97839 1.98877 1.99000 1.99943 2.00445 2.00734 2.00734 2.00976 2.01413 2.01680 2.01892 2.01892 2.02232 2.02885 2.02929 2.02929 2.03931 2.03931 2.04118 2.04118 2.06197 2.06839 2.06839 2.06872 2.06895 2.07548 2.08277 2.08277 2.08284 2.08325 2.09419 2.09419 2.10535 2.10748 2.10768 2.10965 2.10965 2.11363 2.11718 2.11814 2.11814 2.12141 2.14203 2.16997 2.16997 2.17747 2.18262 2.18997 2.18997 2.19091 2.20297 2.20578 2.20578 2.21951 2.22107 2.22107 2.22858 2.23757 2.23757 2.24512 2.24714 2.24714 2.25238 2.26147 2.26685 2.27608 2.28819 2.29562 2.29562 2.30494 2.31853 2.32727 2.33853 2.35282 2.35282 2.36300 2.37242 2.37242 2.38678 2.39098 2.39098 2.39307 2.40058 2.40616 2.40616 2.41619 2.43657 2.43657 2.45080 2.45542 2.45542 2.45686 2.46238 2.47724 2.47977 2.49865 2.50652 2.50762 2.50762 2.51265 2.51265 2.52561 2.53297 2.53515 2.53515 2.53665 2.56322 2.56322 2.59026 2.60405 2.60486 2.60486 2.60758 2.60958 2.62618 2.65271 2.65953 2.65953 2.69380 2.70822 2.70822 2.71313 2.72099 2.72099 2.75847 2.75847 2.75978 2.76826 2.76890 2.76890 2.77599 2.78576 2.79244 2.80992 2.82076 2.82249 2.82249 2.82507 2.83999 2.84342 2.84487 2.84632 2.84722 2.84722 2.85279 2.85279 2.85527 2.87410 2.87594 2.87653 2.88394 2.88394 2.88830 2.89138 2.92462 2.92462 2.92875 2.93129 2.93129 2.93977 2.94295 2.94806 2.95161 2.95161 2.97851 2.99275 2.99354 3.01081 3.01081 3.01482 3.02936 3.02936 3.04562 3.04612 3.04612 3.05347 3.05710 3.06113 3.06113 3.07762 3.10432 3.10432 3.10580 3.11673 3.12280 3.13440 3.14075 3.15038 3.15346 3.15346 3.18220 3.18391 3.18391 3.18527 3.19464 3.19498 3.19498 3.20920 3.23046 3.23046 3.23895 3.24994 3.24994 3.25902 3.26821 3.26838 3.26838 3.27848 3.27848 3.29354 3.29354 3.29939 3.30269 3.31144 3.31520 3.32127 3.32614 3.32614 3.33843 3.34373 3.34373 3.34547 3.35728 3.36132 3.36990 3.36990 3.37215 3.37623 3.38263 3.38263 3.39160 3.39382 3.41069 3.41161 3.42152 3.42591 3.42591 3.43676 3.43917 3.43917 3.44418 3.44780 3.44780 3.44794 3.45704 3.45704 3.46250 3.46250 3.46255 3.46953 3.47344 3.47716 3.47756 3.47756 3.48601 3.49169 3.49814 3.49814 3.49979 3.50629 3.50798 3.50798 3.50845 3.51864 3.52015 3.52190 3.53049 3.53100 3.53100 3.53177 3.55696 3.55696 3.56184 3.56291 3.56291 3.56392 3.57726 3.57763 3.58263 3.58263 3.59078 3.59078 3.60429 3.60429 3.60605 3.61025 3.61431 3.61431 3.61694 3.62455 3.62737 3.63015 3.63678 3.63678 3.64048 3.64954 3.64954 3.65029 3.65453 3.66314 3.66314 3.67738 3.68095 3.68095 3.68959 3.69887 3.70487 3.70779 3.71664 3.73027 3.73551 3.73551 3.74521 3.75105 3.75482 3.75482 3.76032 3.76032 3.76467 3.76626 3.80414 3.80616 3.80616 3.81945 3.82146 3.82617 3.82617 3.83548 3.83548 3.84223 3.85928 3.85928 3.86374 3.89010 3.90553 3.90553 3.92668 3.93491 3.94347 3.96427 3.96427 3.97507 3.98429 4.00704 4.00704 4.03049 4.03049 4.04722 4.05508 4.06438 4.06438 4.08157 4.08340 4.08613 4.10253 4.10253 4.11729 4.11856 4.14291 4.14685 4.15282 4.15661 4.15661 4.17122 4.18526 4.18526 4.20782 4.22995 4.23606 4.23606 4.26853 4.26879 4.28144 4.28333 4.28333 4.28367 4.30235 4.30581 4.32516 4.34393 4.34393 4.35283 4.35283 4.35930 4.35930 4.36010 4.37330 4.37330 4.40231 4.40496 4.40496 4.41350 4.43036 4.46016 4.46016 4.46932 4.47409 4.49210 4.49357 4.50571 4.50571 4.54852 4.55554 4.55554 4.56006 4.56146 4.58072 4.58072 4.58102 4.59479 4.60290 4.60290 4.62867 4.65293 4.65293 4.68770 4.71907 4.71907 4.72025 4.72964 4.73318 4.74005 4.74545 4.74545 4.74878 4.76254 4.76254 4.77563 4.79212 4.80026 4.81355 4.82213 4.82966 4.83542 4.83542 4.84730 4.84764 4.89458 4.89944 4.90114 4.90114 4.97000 4.97060 4.97060 4.98471 4.99095 5.03526 5.05367 5.05367 5.09821 5.09821 5.09886 5.10763 5.10763 5.11911 5.11911 5.15814 5.16584 5.18166 5.18166 5.18255 5.19166 5.19665 5.22391 5.22391 5.23112 5.26433 5.26433 5.28790 5.32469 5.33599 5.36749 5.38171 5.39106 5.39106 5.39201 5.39480 5.41911 5.41948 5.43260 5.43260 5.46800 5.46800 5.50328 5.50667 5.51142 5.51903 5.52533 5.52533 5.57059 5.57059 5.57395 5.58482 5.58482 5.59585 5.59870 5.61029 5.61029 5.63952 5.63952 5.64618 5.66965 5.69187 5.71647 5.73180 5.73687 5.73687 5.75880 5.75880 5.76439 5.80799 5.82144 5.82144 5.82366 5.84541 5.84541 5.85424 5.89632 5.90794 5.92731 5.96698 5.98847 6.00945 6.01813 6.01813 6.03815 6.05872 6.05872 6.06584 6.08372 6.10714 6.10714 6.12532 6.12532 6.13687 6.15640 6.20184 6.21540 6.23106 6.23106 6.24460 6.29678 6.31724 6.31724 6.34922 6.36869 6.36869 6.38690 6.45070 6.60598 6.66765 6.68095 6.68095 6.68303 6.84181 6.84181 7.22413 7.31566 7.41217 7.41217 7.46483 7.46483 7.52881 7.55300 7.57323 7.73620 9.69778 10.41730 10.41730 10.46681 10.52747 10.59698 10.59698 10.62590 11.51548 11.51963 11.51963 11.52644 11.52971 11.53222 11.53222 11.53495 11.54068 11.54091 11.54091 11.54356 11.54447 11.54447 11.54579 11.56178 11.56227 11.56227 11.59375 11.59375 11.60186 11.61241 11.61486 11.61515 11.61515 11.62168 11.62182 11.62653 11.62653 11.63122 11.63332 11.63900 11.63900 11.63942 11.64072 11.66604 11.70221 11.71793 11.71793 11.72233 11.72412 11.72412 11.73347 11.73510 11.73510 11.74153 11.75078 11.75078 11.75352 11.75507 11.76202 11.77179 11.77506 11.77506 11.84851 11.90447 11.90447 11.91008 11.92945 11.94923 11.94923 11.96831 11.98957 14.96836 15.01912 15.07321 15.08540 15.08540 15.12469 15.12469 15.24579 15.26167 15.38484 15.38484 15.89050 20.31465 20.48993 20.57057 20.57057 20.58596 20.59050 20.59050 20.62726 20.66116 20.70953 32.72239 38.12332 38.12332 38.14706 38.17553 38.21130 38.21130 38.22483 39.75101 39.75489 39.75518 39.75518 39.75871 39.75871 39.76477 39.77124 39.77138 39.77138 39.77230 39.78033 39.78045 39.78045 39.78892 39.78892 39.80287 39.80411 39.90236 39.93715 39.93715 39.94584 39.98756 39.98756 39.99761 40.00821 40.01750 79.43681 79.53479 79.58012 79.60722 79.60722 79.65119 79.65119 79.80538 79.82429 103.22374 103.32084 103.42681 103.43351 103.43351 103.49826 103.50477 103.50477 103.52795 103.58502 104.30457 352.73650 1978.57897 1-A1. Mulliken charges: 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 I I I I I I I I I Kr -0.785554 0.271614 0.271614 0.271614 0.271614 0.181697 0.181697 0.181697 0.181697 0.331526 -0.284756 -0.328256 -0.328256 -0.205137 -0.328256 -0.328256 -0.284756 -0.284756 -0.284756 0.297966 -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 I I I I I I I I I Kr -0.785554 0.271614 0.271614 0.271614 0.271614 0.181697 0.181697 0.181697 0.181697 0.331526 -0.284756 -0.328256 -0.328256 -0.205137 -0.328256 -0.328256 -0.284756 -0.284756 -0.284756 0.297966 -1.00000 452.363 0.000 452.363 0.000 0.000 454.909 819.287 0.000 819.287 0.000 -0.000 813.142 0.0019 0.0025 0.0035 1.7544 1.7544 2.0740 40.8799 40.8799 43.5135 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 E|E|B1|B2|A2|E|E|B1|E|E|B2|A1|E|E|E|E|A1|A1|E|E|A1|B2|A1|B1|A1|E|E|A2|E|E|A2|E|E|E|E|B2|B1|B2|A1|B1|E|E|A1|E|E|B2|B1|A1|E|E|E|E|A1|A1 40.8798 40.8798 43.5135 44.6834 50.6574 51.9681 51.9681 60.5994 61.8461 61.8461 62.9070 64.6090 66.0598 66.0598 73.5483 73.5483 80.6823 135.1988 137.2363 137.2363 144.0585 148.4649 149.4701 149.8867 343.1583 349.5676 349.5676 357.1121 372.8569 372.8569 408.2517 508.4642 508.4642 530.1763 530.1763 568.9244 601.5896 634.5616 637.4614 652.9323 678.9657 678.9657 805.1086 825.8749 825.8749 841.5048 870.9947 900.2316 932.2597 932.2597 1025.7732 1025.7732 1057.5026 1083.2323 117.1829 117.1829 126.4895 126.4875 123.3763 121.9619 121.9619 126.7632 112.8900 112.8900 126.6191 125.1883 97.8783 97.8783 75.1062 75.1062 65.9086 86.7922 103.3359 103.3359 113.2329 114.2906 114.0461 115.9833 12.8944 11.2470 11.2470 11.1473 12.6702 12.6702 11.0375 11.0437 11.0437 11.0530 11.0530 11.0306 11.0159 11.0233 11.1168 11.0336 11.1772 11.1772 11.1025 11.0469 11.0469 11.0852 11.0729 11.0872 11.0332 11.0332 11.0187 11.0187 11.0390 11.0251 0.1154 0.1154 0.1411 0.1488 0.1865 0.1941 0.1941 0.2743 0.2544 0.2544 0.2952 0.3079 0.2517 0.2517 0.2394 0.2394 0.2528 0.9347 1.1467 1.1467 1.3845 1.4843 1.5012 1.5352 0.8946 0.8097 0.8097 0.8376 1.0378 1.0378 1.0839 1.6822 1.6822 1.8305 1.8305 2.1036 2.3489 2.6152 2.6616 2.7714 3.0358 3.0358 4.2401 4.4394 4.4394 4.6250 4.9493 5.2940 5.6497 5.6497 6.8310 6.8310 7.2735 7.6221 0.0405 0.0405 0.0000 0.0000 0.0000 0.0199 0.0199 0.0000 0.1192 0.1192 0.0000 0.0192 0.5758 0.5758 0.4694 0.4694 0.0633 0.1327 0.0059 0.0059 0.0010 0.0000 0.0014 0.0000 21.7235 1.3532 1.3532 0.0000 10.3526 10.3526 0.0000 0.3527 0.3527 1.1232 1.1232 0.0000 0.0000 0.0000 0.0793 0.0000 0.7730 0.7730 6.7840 104.5404 104.5404 0.0000 0.0000 0.4439 63.3302 63.3302 15.7020 15.7020 13.0336 174.1432 -0.07 0.08 -0.00 -0.00 0.01 0.00 -0.00 0.01 -0.00 -0.06 0.06 0.02 -0.06 0.06 -0.02 -0.00 0.05 -0.01 -0.04 0.00 -0.01 -0.04 0.00 0.01 -0.00 0.05 0.01 -0.07 0.08 -0.00 0.22 -0.20 0.02 -0.09 -0.26 0.12 0.23 0.11 -0.13 -0.24 0.29 -0.00 0.23 0.11 0.13 -0.09 -0.26 -0.12 0.22 -0.20 -0.02 -0.15 0.12 0.24 -0.15 0.12 -0.24 -0.21 0.25 -0.00 0.08 0.07 0.00 0.06 0.06 0.02 0.06 0.06 -0.02 0.01 0.00 -0.00 0.01 0.00 0.00 0.00 0.04 -0.01 0.05 0.00 0.01 0.05 0.00 -0.01 0.00 0.04 0.01 0.08 0.07 -0.00 0.12 0.15 0.24 0.11 -0.23 -0.13 -0.26 0.09 -0.12 0.29 0.24 -0.00 -0.26 0.09 0.12 0.11 -0.23 0.13 0.12 0.15 -0.24 -0.20 -0.22 -0.02 -0.20 -0.22 0.02 0.25 0.21 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.01 -0.00 0.00 0.01 0.00 -0.00 0.01 0.03 -0.00 0.00 -0.00 -0.03 -0.00 -0.00 0.03 -0.00 -0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.06 -0.06 -0.20 0.00 0.45 -0.00 0.45 -0.00 0.00 0.00 -0.00 0.00 -0.45 -0.00 0.00 -0.00 -0.45 -0.00 0.06 0.06 -0.20 -0.06 0.06 0.20 0.06 -0.06 0.20 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.02 -0.02 -0.00 -0.02 0.02 -0.00 -0.02 -0.02 -0.00 0.02 0.02 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.01 -0.00 0.00 0.01 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.33 -0.33 -0.00 -0.07 0.00 0.17 0.00 0.07 -0.17 0.00 0.00 -0.00 -0.00 -0.07 -0.17 0.07 -0.00 0.17 -0.33 0.33 -0.00 -0.33 -0.33 0.00 0.33 0.33 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.04 -0.04 0.00 -0.04 0.04 0.00 0.04 0.04 0.00 -0.04 -0.04 0.00 -0.06 -0.00 0.00 -0.00 -0.06 0.00 -0.00 0.06 0.00 0.06 -0.00 0.00 -0.00 -0.00 0.00 0.25 -0.25 0.00 -0.00 0.35 0.00 -0.35 -0.00 0.00 0.00 -0.00 0.00 0.35 -0.00 0.00 -0.00 -0.35 -0.00 -0.25 0.25 0.00 0.25 0.25 -0.00 -0.25 -0.25 -0.00 0.00 0.00 0.00 -0.00 0.05 -0.00 0.03 0.01 0.01 0.03 0.01 -0.01 -0.03 0.01 0.01 -0.03 0.01 -0.01 -0.00 -0.00 0.01 0.00 0.04 0.00 0.00 0.04 -0.00 -0.00 -0.00 -0.01 0.00 -0.02 -0.00 0.28 -0.20 0.06 0.00 0.43 -0.00 -0.01 -0.01 0.03 0.01 -0.27 -0.00 -0.01 -0.01 -0.03 0.00 0.43 0.00 0.28 -0.20 -0.06 -0.27 -0.18 0.06 -0.27 -0.18 -0.06 -0.01 0.29 0.00 0.05 0.00 -0.00 0.01 0.03 0.01 0.01 0.03 -0.01 0.01 -0.03 -0.01 0.01 -0.03 0.01 0.04 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 0.01 0.04 -0.00 -0.00 -0.02 -0.00 -0.00 -0.18 0.27 0.06 -0.01 0.01 0.03 0.43 -0.00 0.00 -0.27 -0.01 -0.00 0.43 -0.00 -0.00 -0.01 0.01 -0.03 -0.18 0.27 -0.06 -0.20 -0.28 -0.06 -0.20 -0.28 0.06 0.29 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 0.01 -0.00 0.00 -0.01 0.00 -0.00 -0.01 -0.01 0.00 -0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.12 0.12 0.42 0.00 0.21 -0.00 0.21 0.00 -0.00 -0.00 -0.00 -0.00 -0.21 0.00 0.00 0.00 -0.21 0.00 -0.12 -0.12 0.42 0.12 -0.12 -0.42 -0.12 0.12 -0.42 -0.00 -0.00 0.00 -0.02 -0.02 0.00 -0.02 -0.01 -0.01 -0.02 -0.01 0.01 -0.02 -0.01 0.00 -0.02 -0.01 -0.00 -0.04 -0.04 -0.01 -0.06 -0.03 0.01 -0.06 -0.03 -0.01 -0.04 -0.04 0.01 -0.06 -0.04 0.00 0.03 0.05 0.19 -0.17 0.08 0.24 0.11 -0.13 0.19 0.44 0.34 0.00 0.11 -0.13 -0.19 -0.17 0.08 -0.24 0.03 0.05 -0.19 -0.05 -0.06 -0.02 -0.05 -0.06 0.02 -0.40 -0.31 0.00 0.02 -0.02 -0.00 0.01 -0.02 -0.00 0.01 -0.02 0.00 0.01 -0.02 -0.01 0.01 -0.02 0.01 0.03 -0.06 -0.01 0.04 -0.04 -0.01 0.04 -0.04 0.01 0.03 -0.06 0.01 0.04 -0.06 -0.00 0.06 -0.05 0.02 0.13 0.11 -0.19 -0.08 -0.17 0.24 -0.34 0.44 -0.00 -0.08 -0.17 -0.24 0.13 0.11 0.19 0.06 -0.05 -0.02 -0.05 0.03 0.19 -0.05 0.03 -0.19 0.31 -0.40 0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 -0.01 -0.01 -0.01 -0.00 0.01 0.01 -0.00 0.01 0.00 0.01 -0.01 0.00 -0.00 0.00 -0.13 0.13 -0.00 -0.16 0.00 0.43 -0.00 0.16 -0.43 -0.00 0.00 0.00 -0.00 -0.16 -0.43 0.16 0.00 0.43 0.13 -0.13 -0.00 0.13 0.13 -0.00 -0.13 -0.13 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.03 -0.00 -0.00 -0.03 -0.00 0.00 -0.03 0.00 -0.00 -0.03 0.00 -0.00 -0.04 0.00 0.00 -0.04 -0.00 -0.00 -0.04 -0.00 0.00 -0.04 0.00 0.00 -0.03 0.12 0.12 0.33 0.11 0.00 -0.31 0.00 0.11 -0.31 0.00 -0.00 -0.04 0.00 -0.11 -0.31 -0.11 -0.00 -0.31 -0.12 -0.12 0.33 -0.12 0.12 0.33 0.12 -0.12 0.33 -0.00 -0.00 -0.04 -0.07 -0.02 0.00 -0.07 -0.03 0.02 -0.07 -0.03 -0.02 -0.06 -0.00 -0.01 -0.06 -0.00 0.01 -0.05 -0.02 0.00 -0.07 -0.01 -0.00 -0.07 -0.01 0.00 -0.05 -0.02 -0.00 -0.07 -0.02 0.00 -0.13 -0.12 -0.20 -0.15 -0.00 0.17 -0.01 -0.04 0.05 0.32 0.09 0.00 -0.01 -0.04 -0.05 -0.15 -0.00 -0.17 -0.13 -0.12 0.20 -0.08 0.06 0.11 -0.08 0.06 -0.11 0.71 0.19 0.00 0.02 -0.07 0.00 0.00 -0.06 0.01 0.00 -0.06 -0.01 0.03 -0.07 0.02 0.03 -0.07 -0.02 0.01 -0.07 0.00 0.02 -0.05 0.00 0.02 -0.05 -0.00 0.01 -0.07 -0.00 0.02 -0.07 0.00 -0.06 -0.08 -0.11 0.04 -0.01 -0.05 0.00 -0.15 0.17 -0.09 0.32 0.00 0.00 -0.15 -0.17 0.04 -0.01 0.05 -0.06 -0.08 0.11 0.12 -0.13 -0.20 0.12 -0.13 0.20 -0.19 0.71 0.00 0.15 -0.13 0.00 0.14 -0.13 -0.00 0.14 -0.13 0.00 0.17 -0.16 0.02 0.17 -0.16 -0.02 0.14 -0.15 -0.02 0.17 -0.13 -0.02 0.17 -0.13 0.02 0.14 -0.15 0.02 0.13 -0.12 0.00 -0.10 0.11 -0.01 0.12 0.10 0.22 -0.11 -0.11 -0.20 -0.07 0.06 0.00 -0.11 -0.11 0.20 0.12 0.10 -0.22 -0.10 0.11 0.01 0.11 -0.11 0.28 0.11 -0.11 -0.28 -0.12 0.11 -0.00 -0.13 -0.15 0.00 -0.16 -0.17 0.02 -0.16 -0.17 -0.02 -0.13 -0.14 0.00 -0.13 -0.14 -0.00 -0.13 -0.17 -0.02 -0.15 -0.14 0.02 -0.15 -0.14 -0.02 -0.13 -0.17 0.02 -0.12 -0.13 -0.00 -0.11 -0.11 0.28 -0.11 0.11 -0.20 0.10 -0.12 -0.22 0.06 0.07 -0.00 0.10 -0.12 0.22 -0.11 0.11 0.20 -0.11 -0.11 -0.28 0.11 0.10 0.01 0.11 0.10 -0.01 0.11 0.12 -0.00 0.00 0.00 0.22 -0.02 -0.02 0.21 0.02 0.02 0.21 0.02 -0.02 0.21 -0.02 0.02 0.21 0.00 0.01 0.22 -0.01 -0.00 0.22 0.01 0.00 0.22 0.00 -0.01 0.22 0.00 0.00 0.25 -0.12 -0.12 -0.06 0.17 -0.00 -0.12 0.00 0.17 -0.12 -0.00 -0.00 0.30 -0.00 -0.17 -0.12 -0.17 0.00 -0.12 0.12 0.12 -0.06 0.12 -0.12 -0.06 -0.12 0.12 -0.06 -0.00 -0.00 0.34 -0.00 -0.00 0.04 0.02 0.02 -0.02 -0.02 -0.02 -0.02 -0.02 0.02 -0.02 0.02 -0.02 -0.02 0.00 -0.02 -0.09 0.02 0.00 -0.09 -0.02 -0.00 -0.09 -0.00 0.02 -0.09 -0.00 -0.00 -0.13 0.04 0.04 -0.02 -0.11 0.00 -0.03 -0.00 -0.11 -0.03 0.00 0.00 -0.31 0.00 0.11 -0.03 0.11 -0.00 -0.03 -0.04 -0.04 -0.02 -0.04 0.04 -0.02 0.04 -0.04 -0.02 -0.00 0.00 0.89 -0.14 -0.04 0.00 -0.12 -0.10 0.08 -0.12 -0.10 -0.08 -0.08 0.04 -0.04 -0.08 0.04 0.04 0.06 0.05 0.02 0.17 0.02 -0.08 0.17 0.02 0.08 0.06 0.05 -0.02 0.14 0.04 -0.00 -0.25 -0.24 0.19 0.38 0.00 0.19 0.01 0.11 0.05 0.00 0.00 -0.00 0.01 0.11 -0.05 0.38 0.00 -0.19 -0.25 -0.24 -0.19 -0.14 0.12 -0.11 -0.14 0.12 0.11 -0.01 -0.00 0.00 0.04 -0.14 0.00 -0.04 -0.08 0.04 -0.04 -0.08 -0.04 0.10 -0.12 0.08 0.10 -0.12 -0.08 -0.02 0.17 0.08 -0.05 0.06 0.02 -0.05 0.06 -0.02 -0.02 0.17 -0.08 -0.04 0.14 -0.00 -0.12 -0.14 0.11 -0.11 0.01 -0.05 -0.00 0.38 0.19 -0.00 0.00 -0.00 -0.00 0.38 -0.19 -0.11 0.01 0.05 -0.12 -0.14 -0.11 0.24 -0.25 0.19 0.24 -0.25 -0.19 0.00 -0.01 0.00 -0.00 -0.00 0.06 0.08 0.08 -0.02 -0.08 -0.08 -0.02 -0.08 0.08 -0.02 0.08 -0.08 -0.02 -0.00 0.11 0.03 -0.11 -0.00 0.03 0.11 0.00 0.03 0.00 -0.11 0.03 -0.00 -0.00 -0.02 0.21 0.21 -0.14 0.31 0.00 0.12 -0.00 0.31 0.12 0.00 0.00 -0.01 0.00 -0.31 0.12 -0.31 -0.00 0.12 -0.21 -0.21 -0.14 -0.21 0.21 -0.14 0.21 -0.21 -0.14 -0.00 0.00 0.10 -0.00 0.00 0.00 0.04 -0.04 0.00 -0.04 0.04 0.00 -0.04 -0.04 -0.00 0.04 0.04 -0.00 -0.00 -0.14 -0.06 -0.14 0.00 0.06 0.14 -0.00 0.06 0.00 0.14 -0.06 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.44 -0.00 0.16 -0.00 -0.44 -0.16 0.00 0.00 -0.00 0.00 0.44 -0.16 -0.44 0.00 0.16 -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 0.04 0.04 -0.05 -0.04 -0.04 -0.05 -0.04 0.04 -0.05 0.04 -0.04 -0.05 -0.00 -0.09 0.01 0.09 -0.00 0.01 -0.09 -0.00 0.01 0.00 0.09 0.01 -0.00 0.00 0.23 0.15 0.15 -0.10 -0.21 -0.00 -0.09 0.00 -0.21 -0.09 -0.00 -0.00 0.68 -0.00 0.21 -0.09 0.21 0.00 -0.09 -0.15 -0.15 -0.10 -0.15 0.15 -0.10 0.15 -0.15 -0.10 0.00 0.00 0.08 -0.00 0.00 -0.00 0.09 0.09 -0.07 -0.09 -0.09 -0.07 0.09 -0.09 0.07 -0.09 0.09 0.07 0.05 -0.00 -0.00 -0.00 -0.05 0.00 0.00 0.05 0.00 -0.05 0.00 -0.00 -0.00 -0.00 0.00 0.31 0.31 -0.19 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 -0.31 -0.31 -0.19 0.31 -0.31 0.19 -0.31 0.31 0.19 -0.00 -0.00 0.00 -0.00 0.00 0.39 0.04 0.04 0.32 -0.04 -0.04 0.32 -0.04 0.04 0.32 0.04 -0.04 0.32 -0.00 -0.02 0.30 0.02 -0.00 0.30 -0.02 -0.00 0.30 0.00 0.02 0.30 0.00 -0.00 0.22 0.02 0.02 -0.02 -0.03 -0.00 -0.02 0.00 -0.03 -0.02 -0.00 0.00 -0.08 -0.00 0.03 -0.02 0.03 0.00 -0.02 -0.02 -0.02 -0.02 -0.02 0.02 -0.02 0.02 -0.02 -0.02 -0.00 -0.00 -0.06 0.44 0.02 0.00 0.22 -0.01 0.25 0.22 -0.01 -0.25 0.22 0.03 -0.23 0.22 0.03 0.23 -0.12 -0.00 0.01 -0.12 -0.00 -0.32 -0.12 -0.00 0.32 -0.12 -0.00 -0.01 -0.36 -0.01 0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.02 0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.01 -0.00 -0.02 -0.00 -0.00 -0.02 0.44 -0.00 -0.03 0.22 0.23 -0.03 0.22 -0.23 0.01 0.22 0.25 0.01 0.22 -0.25 0.00 -0.12 0.32 0.00 -0.12 0.01 0.00 -0.12 -0.01 0.00 -0.12 -0.32 0.01 -0.36 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 -0.00 0.01 0.00 -0.00 0.00 0.02 -0.00 0.00 -0.00 -0.01 -0.01 0.00 0.01 -0.01 -0.00 0.01 -0.01 0.00 0.00 -0.02 0.00 -0.00 0.00 0.00 0.27 -0.27 0.00 -0.27 0.27 0.00 0.27 0.27 0.00 -0.27 -0.27 0.00 0.32 0.00 0.00 -0.00 0.32 0.00 -0.00 -0.32 0.00 -0.32 0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 -0.00 0.00 0.01 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 -0.01 -0.00 0.01 -0.01 -0.00 -0.01 -0.01 -0.00 0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.08 0.17 0.00 -0.19 0.28 -0.01 -0.19 0.28 0.01 -0.06 0.22 -0.03 -0.06 0.22 0.03 -0.18 0.25 -0.07 -0.12 0.36 -0.03 -0.12 0.36 0.03 -0.18 0.25 0.07 -0.15 0.31 0.00 -0.01 -0.02 0.01 0.03 -0.01 0.01 0.00 -0.05 -0.02 0.00 -0.01 -0.00 0.00 -0.05 0.02 0.03 -0.01 -0.01 -0.01 -0.02 -0.01 0.03 -0.04 0.02 0.03 -0.04 -0.02 0.00 -0.00 -0.00 0.17 0.08 0.00 0.22 0.06 -0.03 0.22 0.06 0.03 0.28 0.19 0.01 0.28 0.19 -0.01 0.36 0.12 -0.03 0.25 0.18 0.07 0.25 0.18 -0.07 0.36 0.12 0.03 0.31 0.15 0.00 -0.04 -0.03 0.02 -0.05 -0.00 -0.02 -0.01 -0.03 -0.01 -0.01 -0.00 -0.00 -0.01 -0.03 0.01 -0.05 -0.00 0.02 -0.04 -0.03 -0.02 -0.02 0.01 -0.01 -0.02 0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.23 0.23 -0.00 0.23 -0.23 -0.00 -0.23 -0.23 -0.00 0.23 0.23 0.00 0.38 0.00 -0.00 0.00 0.38 -0.00 -0.00 -0.38 -0.00 -0.38 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.01 -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 0.04 0.38 -0.00 0.30 -0.18 0.19 0.30 -0.18 -0.19 -0.35 -0.25 0.15 -0.35 -0.25 -0.15 0.02 0.09 0.04 0.01 0.16 -0.00 0.01 0.16 0.00 0.02 0.09 -0.04 0.03 0.24 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 -0.01 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 -0.01 0.00 0.38 -0.04 0.00 -0.25 0.35 0.15 -0.25 0.35 -0.15 -0.18 -0.30 -0.19 -0.18 -0.30 0.19 0.16 -0.01 -0.00 0.09 -0.02 -0.04 0.09 -0.02 0.04 0.16 -0.01 0.00 0.24 -0.03 -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 -0.01 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 -0.28 0.07 0.00 -0.10 -0.00 -0.00 -0.10 -0.00 0.00 -0.11 0.06 0.01 -0.11 0.06 -0.01 0.50 0.02 -0.07 -0.09 -0.13 -0.26 -0.09 -0.13 0.26 0.50 0.02 0.07 -0.41 0.11 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 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.07 -0.28 0.00 -0.06 -0.11 -0.01 -0.06 -0.11 0.01 0.00 -0.10 -0.00 0.00 -0.10 0.00 0.13 -0.09 0.26 -0.02 0.50 -0.07 -0.02 0.50 0.07 0.13 -0.09 -0.26 -0.11 -0.41 -0.00 0.01 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 0.00 -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 -0.00 0.00 0.32 -0.32 0.00 -0.32 0.32 0.00 -0.32 -0.32 -0.00 0.32 0.32 -0.00 0.00 -0.13 0.18 -0.13 -0.00 -0.18 0.13 0.00 -0.18 -0.00 0.13 0.18 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 0.00 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 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.10 0.10 0.26 -0.10 -0.10 0.26 0.10 -0.10 -0.26 -0.10 0.10 -0.26 0.40 0.00 0.00 0.00 -0.40 -0.00 -0.00 0.40 -0.00 -0.40 -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 -0.14 0.14 -0.00 0.14 -0.14 -0.00 0.14 0.14 -0.00 -0.14 -0.14 -0.00 -0.00 -0.10 0.45 -0.10 0.00 -0.45 0.10 -0.00 -0.45 0.00 0.10 0.45 -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 0.53 0.17 0.17 0.11 -0.17 -0.17 0.11 -0.17 0.17 0.11 0.17 -0.17 0.11 -0.00 0.13 -0.25 -0.13 0.00 -0.25 0.13 -0.00 -0.25 0.00 -0.13 -0.25 0.00 0.00 -0.35 -0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.03 0.03 0.41 -0.03 -0.03 0.41 0.03 -0.03 -0.41 -0.03 0.03 -0.41 -0.28 -0.00 -0.00 0.00 0.28 0.00 -0.00 -0.28 0.00 0.28 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 -0.33 -0.02 -0.00 -0.12 -0.20 0.24 -0.12 -0.20 -0.24 -0.09 0.19 -0.21 -0.09 0.19 0.21 -0.10 0.02 0.02 0.23 -0.01 -0.30 0.23 -0.01 0.30 -0.10 0.02 -0.02 0.42 0.03 0.00 0.01 0.01 -0.01 -0.02 0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.00 0.01 0.01 0.01 0.01 0.01 -0.01 0.00 0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.02 -0.33 -0.00 -0.19 -0.09 0.21 -0.19 -0.09 -0.21 0.20 -0.12 0.24 0.20 -0.12 -0.24 0.01 0.23 0.30 -0.02 -0.10 0.02 -0.02 -0.10 -0.02 0.01 0.23 -0.30 -0.03 0.42 0.00 0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.02 -0.01 -0.00 0.00 -0.00 -0.00 -0.02 0.01 0.00 0.00 -0.00 0.01 0.01 0.00 -0.01 0.01 -0.01 -0.01 0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 0.25 0.18 0.18 -0.18 -0.18 -0.18 -0.18 -0.18 0.18 -0.18 0.18 -0.18 -0.18 -0.00 -0.31 -0.01 0.31 0.00 -0.01 -0.31 0.00 -0.01 -0.00 0.31 -0.01 0.00 -0.00 0.40 -0.01 -0.01 0.00 0.01 -0.00 0.00 0.00 0.01 0.00 0.00 -0.00 -0.01 -0.00 -0.01 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.06 0.00 0.00 -0.02 -0.13 0.29 -0.02 -0.13 -0.29 -0.04 0.13 -0.34 -0.04 0.13 0.34 0.13 0.01 0.04 -0.11 -0.01 0.47 -0.11 -0.01 -0.47 0.13 0.01 -0.04 -0.14 0.01 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 0.01 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 0.06 0.00 0.13 0.04 -0.34 0.13 0.04 0.34 -0.13 0.02 -0.29 -0.13 0.02 0.29 -0.01 0.11 0.47 0.01 -0.13 -0.04 0.01 -0.13 0.04 -0.01 0.11 -0.47 0.01 0.14 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 -0.01 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 0.06 -0.06 0.00 -0.06 0.06 0.00 -0.06 -0.06 -0.00 0.06 0.06 -0.00 -0.00 0.47 0.14 0.47 0.00 -0.14 -0.47 -0.00 -0.14 0.00 -0.47 0.14 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 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 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.34 0.34 -0.12 -0.34 -0.34 -0.12 0.34 -0.34 0.12 -0.34 0.34 0.12 -0.09 0.00 0.00 0.00 0.09 -0.00 -0.00 -0.09 -0.00 0.09 -0.00 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 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.00 -0.01 0.01 -0.00 0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.03 0.14 0.14 -0.25 -0.14 -0.14 -0.25 -0.14 0.14 -0.25 0.14 -0.14 -0.25 -0.00 0.27 0.26 -0.27 -0.00 0.26 0.27 0.00 0.26 0.00 -0.27 0.26 -0.00 0.00 -0.10 -0.01 -0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 0.01 0.00 -0.00 0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 -0.00 -0.00 0.00 -0.03 -0.05 0.00 0.02 0.00 0.02 0.02 0.00 -0.02 -0.05 -0.05 0.00 -0.05 -0.05 -0.00 -0.06 0.45 -0.07 0.34 -0.09 0.05 0.34 -0.09 -0.05 -0.06 0.45 0.07 -0.34 -0.45 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 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 0.00 -0.00 0.00 0.00 0.00 -0.05 0.03 0.00 -0.05 0.05 0.00 -0.05 0.05 -0.00 0.00 -0.02 -0.02 0.00 -0.02 0.02 -0.09 -0.34 0.05 0.45 0.06 0.07 0.45 0.06 -0.07 -0.09 -0.34 -0.05 -0.45 0.34 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 0.00 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 0.00 0.00 0.00 -0.00 0.00 0.11 0.64 -0.00 -0.32 -0.26 -0.13 -0.32 -0.26 0.13 0.24 -0.17 -0.09 0.24 -0.17 0.09 0.01 0.05 0.00 0.01 0.04 -0.00 0.01 0.04 0.00 0.01 0.05 -0.00 -0.01 -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 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.64 -0.11 -0.00 -0.17 -0.24 -0.09 -0.17 -0.24 0.09 -0.26 0.32 0.13 -0.26 0.32 -0.13 0.04 -0.01 -0.00 0.05 -0.01 -0.00 0.05 -0.01 0.00 0.04 -0.01 0.00 -0.04 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 -0.39 0.11 0.11 0.11 -0.11 -0.11 0.11 -0.11 0.11 0.11 0.11 -0.11 0.11 0.00 0.20 -0.15 -0.20 0.00 -0.15 0.20 -0.00 -0.15 -0.00 -0.20 -0.15 0.00 0.00 0.68 -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 -0.00 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 0.60 -0.18 -0.18 -0.15 0.18 0.18 -0.15 0.18 -0.18 -0.15 -0.18 0.18 -0.15 0.00 0.14 -0.08 -0.14 0.00 -0.08 0.14 -0.00 -0.08 -0.00 -0.14 -0.08 0.00 0.00 0.43 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 0.00 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 5 5 5 5 5 5 5 5 5 5 53 53 53 53 53 53 53 53 53 36 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 5 5 5 5 5 5 5 5 5 5 53 53 53 53 53 53 53 53 53 36 11.00931 11.00931 11.00931 11.00931 11.00931 11.00931 11.00931 11.00931 11.00931 11.00931 126.90040 126.90040 126.90040 126.90040 126.90040 126.90040 126.90040 126.90040 126.90040 83.91151 1336.10816 0.0 0.70711 0.70711 0.0 -0.70711 0.70711 1.0 0.0 -0.0 4 0.00216 0.00209 0.00209 0.04509 0.04359 0.04359 132834.8 58.82 58.82 62.61 64.29 72.88 74.77 74.77 87.19 88.98 88.98 90.51 92.96 95.05 95.05 105.82 105.82 116.08 194.52 197.45 197.45 207.27 213.61 215.05 215.65 493.73 502.95 502.95 513.80 536.46 536.46 587.38 731.57 731.57 762.81 762.81 818.56 865.55 912.99 917.16 939.42 976.88 976.88 1158.37 1188.25 1188.25 1210.74 1253.17 1295.23 1341.31 1341.31 1475.86 1475.86 1521.51 1558.53 0.050594 0.076784 0.077728 -0.015075 -5683.227387 -5683.201197 -5683.200253 -5683.293057 48.183 80.935 195.322 0.000 0.000 0.000 0.889 2.981 47.445 0.889 2.981 36.703 46.405 74.974 111.173 1 0.594 1.981 5.216 2 0.594 1.981 5.216 3 0.595 1.980 5.092 4 0.595 1.980 5.040 5 0.595 1.977 4.792 6 0.596 1.977 4.741 7 0.596 1.977 4.741 8 0.597 1.973 4.438 9 0.597 1.973 4.397 10 0.597 1.973 4.397 11 0.597 1.972 4.364 12 0.597 1.971 4.311 13 0.597 1.970 4.267 14 0.597 1.970 4.267 15 0.599 1.966 4.056 16 0.599 1.966 4.056 17 0.600 1.962 3.874 18 0.613 1.918 2.871 19 0.614 1.916 2.842 20 0.614 1.916 2.842 21 0.616 1.909 2.749 22 0.618 1.904 2.692 23 0.618 1.903 2.679 24 0.618 1.903 2.674 25 0.722 1.589 1.197 26 0.727 1.576 1.168 27 0.727 1.576 1.168 28 0.732 1.561 1.135 29 0.744 1.528 1.068 30 0.744 1.528 1.068 31 0.773 1.452 0.933 32 0.864 1.231 0.637 33 0.864 1.231 0.637 34 0.885 1.183 0.587 35 0.885 1.183 0.587 36 0.925 1.098 0.506 37 0.960 1.028 0.447 0.859212e+07 6.934100 15.966356 0.160605e+31 30.205758 69.551329 0.190974e-09 -9.719025 -22.378883 1 0.506091e+01 0.704228 1.621546 2 0.506091e+01 0.704228 1.621546 3 0.475357e+01 0.677020 1.558896 4 0.462865e+01 0.665454 1.532266 5 0.408054e+01 0.610717 1.406229 6 0.397710e+01 0.599567 1.380554 7 0.397710e+01 0.599567 1.380554 8 0.340743e+01 0.532426 1.225957 9 0.333825e+01 0.523518 1.205446 10 0.333825e+01 0.523518 1.205446 11 0.328153e+01 0.516076 1.188309 12 0.319441e+01 0.504391 1.161402 13 0.312368e+01 0.494667 1.139013 14 0.312368e+01 0.494667 1.139013 15 0.280280e+01 0.447592 1.030618 16 0.280280e+01 0.447592 1.030618 17 0.255225e+01 0.406923 0.936976 18 0.150589e+01 0.177793 0.409384 19 0.148274e+01 0.171065 0.393891 20 0.148274e+01 0.171065 0.393891 21 0.140991e+01 0.149192 0.343528 22 0.136637e+01 0.135569 0.312159 23 0.135679e+01 0.132513 0.305122 24 0.135286e+01 0.131252 0.302219 25 0.540022e+00 -0.267589 -0.616146 26 0.527941e+00 -0.277415 -0.638771 27 0.527941e+00 -0.277415 -0.638771 28 0.514242e+00 -0.288833 -0.665062 29 0.487326e+00 -0.312180 -0.718822 30 0.487326e+00 -0.312180 -0.718822 31 0.433931e+00 -0.362579 -0.834870 32 0.320798e+00 -0.493769 -1.136945 33 0.320798e+00 -0.493769 -1.136945 34 0.301602e+00 -0.520565 -1.198646 35 0.301602e+00 -0.520565 -1.198646 36 0.270807e+00 -0.567340 -1.306350 37 0.247802e+00 -0.605895 -1.395124 0.356971e+14 13.552633 31.206091 1 0.558555e+01 0.747066 1.720182 2 0.558555e+01 0.747066 1.720182 3 0.527980e+01 0.722617 1.663887 4 0.515558e+01 0.712277 1.640079 5 0.461106e+01 0.663800 1.528457 6 0.450841e+01 0.654023 1.505944 7 0.450841e+01 0.654023 1.505944 8 0.394391e+01 0.595928 1.372174 9 0.387548e+01 0.588326 1.354671 10 0.387548e+01 0.588326 1.354671 11 0.381940e+01 0.581995 1.340094 12 0.373330e+01 0.572093 1.317294 13 0.366345e+01 0.563890 1.298404 14 0.366345e+01 0.563890 1.298404 15 0.334705e+01 0.524662 1.208078 16 0.334705e+01 0.524662 1.208078 17 0.310077e+01 0.491469 1.131649 18 0.208673e+01 0.319466 0.735597 19 0.206477e+01 0.314872 0.725020 20 0.206477e+01 0.314872 0.725020 21 0.199595e+01 0.300149 0.691118 22 0.195498e+01 0.291143 0.670381 23 0.194599e+01 0.289140 0.665770 24 0.194230e+01 0.288316 0.663872 25 0.123595e+01 0.092001 0.211841 26 0.122713e+01 0.088891 0.204680 27 0.122713e+01 0.088891 0.204680 28 0.121725e+01 0.085379 0.196592 29 0.119820e+01 0.078530 0.180822 30 0.119820e+01 0.078530 0.180822 31 0.116204e+01 0.065221 0.150176 32 0.109406e+01 0.039042 0.089899 33 0.109406e+01 0.039042 0.089899 34 0.108392e+01 0.034998 0.080585 35 0.108392e+01 0.034998 0.080585 36 0.106863e+01 0.028826 0.066374 37 0.105804e+01 0.024501 0.056416 0.100000e+01 0.000000 0.000000 0.191962e+10 9.283216 21.375395 0.234374e+08 7.369909 16.969843 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -0.0000 -6.9422 6.9422 -353.4808 -353.4808 -330.9782 0.0000 -0.0000 -0.0000 -7.5008 -7.5008 15.0017 0.0000 -0.0000 -0.0000 0.0000 0.0000 -132.1839 0.0000 -0.0000 1.8560 0.0000 0.0000 1.8560 -0.0000 -8013.6479 -8013.6479 -8150.3197 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -2649.5991 -2783.4186 -2783.4186 0.0000 0.0000 -0.0000 (A1)|(A1)|(E)|(E)|(B1)|(A1)|(E)|(E)|(B2)|(A1)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B1)|(B2)|(B1)|(A1)|(A2)|(E)|(E)|(B2)|(A1)|(E)|(E)|(E)|(E)|(B2)|(A1)|(B1)|(E)|(E)|(B2)|(A1)|(B1)|(E)|(E)|(A1)|(A1)|(B1)|(E)|(E)|(E)|(E)|(A2)|(B2)|(A1)|(E)|(E)|(A2)|(E)|(E)|(A1)|(E)|(E)|(B1)|(A2)|(E)|(E)|(B2)|(E)|(E)|(B1)|(B2)|(E)|(E)|(A1)|(E)|(E)|(B1)|(B2)|(A1)|(E)|(E)|(B1)|(A2)|(A1)|(B2)|(A2)|(A1)|(B1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B1)|(E)|(E)|(B2)|(E)|(E)|(B1)|(E)|(E)|(A1)|(A1)|(B2)|(E)|(E)|(A1)|(B1)|(B2)|(E)|(E)|(A1)|(A2)|(E)|(E)|(E)|(E)|(A2)|(B2)|(A1)|(B1)|(E)|(E)|(B1)|(A2)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A1)|(A1)|(E)|(E)|(E)|(E)|(B1)|(B2)|(A2)|(A1)|(E)|(E)|(A1)|(B1)|(A1)|(E)|(E)|(B2)|(E)|(E)|(E)|(E)|(A1)|(E)|(E)|(A2)|(B1)|(E)|(E)|(B2)|(B2)|(A1)|(B1)|(B2)|(E)|(E)|(A1)|(E)|(E)|(B1)|(E)|(E)|(A1)|(B1)|(B2)|(A1)|(A2)|(A1)|(B1)|(E)|(E)|(E)|(E)|(A2)|(E)|(E)|(B2)|(A2)|(E)|(E)|(B1)|(A1)|(E)|(E)|(A1)|(B1)|(B2)|(E)|(E)|(A2)|(B1)|(B2)|(E)|(E)|(A1)|(E)|(E)|(B2)|(E)|(E)|(E)|(E)|(A2)|(A1)|(B1)|(A2)|(B2)|(E)|(E)|(A1)|(E)|(E)|(B2)|(B1)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B1)|(B2)|(A1)|(E)|(E)|(A2)|(A1)|(E)|(E)|(E)|(E)|(A1)|(B1)|(E)|(E)|(B2)|(A1)|(B2)|(E)|(E)|(A1)|(B1)|(E)|(E)|(A1)|(B1)|(E)|(E)|(B2)|(A1)|(E)|(E)|(B1)|(A1)|(B2)|(E)|(E)|(E)|(E)|(A2)|(B1)|(E)|(E)|(E)|(E)|(A1)|(A1)|(B2)|(A2)|(E)|(E)|(A2)|(B1)|(E)|(E)|(A1)|(B2)|(B1)|(B2)|(E)|(E)|(A1)|(E)|(E)|(A2)|(A1)|(E)|(E)|(B1)|(E)|(E)|(A1)|(B2)|(B1)|(A1)|(A2)|(E)|(E)|(B2)|(A1)|(E)|(E)|(E)|(E)|(B1)|(A1)|(E)|(E)|(B2)|(B2)|(E)|(E)|(A1)|(B1)|(A1)|(E)|(E)|(E)|(E)|(B2)|(B1)|(E)|(E)|(A1)|(A2)|(E)|(E)|(B2)|(A1)|(B1)|(E)|(E)|(B1)|(E)|(E)|(B2)|(B1)|(E)|(E)|(A1)|(E)|(E)|(E)|(E)|(A2)|(B2)|(A1)|(B2)|(B1)|(E)|(E)|(A2)|(A2)|(E)|(E)|(B2)|(B1)|(A2)|(A1)|(E)|(E)|(E)|(E)|(A2)|(A1)|(B2)|(E)|(E)|(B1)|(E)|(E)|(A1)|(B1)|(E)|(E)|(E)|(E)|(B2)|(A1)|(B1)|(E)|(E)|(A1)|(E)|(E)|(B1)|(B2)|(A2)|(E)|(E)|(E)|(E)|(B2)|(A2)|(A1)|(A1)|(E)|(E)|(B1)|(A2)|(B2)|(A2)|(B2)|(A1)|(B1)|(E)|(E)|(E)|(E)|(A1)|(B2)|(E)|(E)|(E)|(E)|(B1)|(E)|(E)|(B1)|(A1)|(B2)|(E)|(E)|(A1)|(E)|(E)|(B2)|(E)|(E)|(B1)|(A1)|(A1)|(A2)|(E)|(E)|(A2)|(E)|(E)|(A1)|(E)|(E)|(A1)|(B1)|(A2)|(B2)|(E)|(E)|(A1)|(B1)|(B2)|(B1)|(A1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(B1)|(E)|(E)|(B2)|(E)|(E)|(A1)|(E)|(E)|(A1)|(B1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(B2)|(B1)|(A2)|(E)|(E)|(E)|(E)|(A1)|(B2)|(B1)|(E)|(E)|(E)|(E)|(A1)|(E)|(E)|(A1)|(B2)|(A2)|(A1)|(A2)|(B1)|(B1)|(E)|(E)|(A1)|(B2)|(A2)|(E)|(E)|(E)|(E)|(A1)|(E)|(E)|(B2)|(A1)|(B1)|(B1)|(B2)|(E)|(E)|(A1)|(A2)|(A1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(E)|(E)|(E)|(E)|(B1)|(E)|(E)|(B1)|(A1)|(B2)|(E)|(E)|(A2)|(B1)|(E)|(E)|(B2)|(A2)|(A1)|(E)|(E)|(B1)|(A1)|(E)|(E)|(B2)|(A2)|(E)|(E)|(B2)|(A1)|(E)|(E)|(B1)|(A2)|(E)|(E)|(A1)|(E)|(E)|(A2)|(E)|(E)|(A1)|(E)|(E)|(B2)|(B1)|(B2)|(B1)|(B2)|(E)|(E)|(A1)|(B1)|(A2)|(A1)|(E)|(E)|(B1)|(E)|(E)|(B2)|(E)|(E)|(A2)|(B1)|(E)|(E)|(A1)|(E)|(E)|(A2)|(E)|(E)|(B2)|(A1)|(B1)|(B2)|(B2)|(A1)|(E)|(E)|(E)|(E)|(A2)|(B1)|(E)|(E)|(A1)|(E)|(E)|(A1)|(A1)|(E)|(E)|(B2)|(B1)|(B2)|(B1)|(E)|(E)|(A1)|(E)|(E)|(A1)|(E)|(E)|(E)|(E)|(B1)|(A1)|(E)|(E)|(A2)|(B2)|(A1)|(B1)|(A2)|(E)|(E)|(A1)|(B2)|(B1)|(A2)|(A1)|(E)|(E)|(E)|(E)|(B1)|(B1)|(A1)|(B2)|(E)|(E)|(B2)|(A1)|(E)|(E)|(A2)|(E)|(E)|(B2)|(A1)|(B1)|(E)|(E)|(A1)|(A2)|(B2)|(E)|(E)|(A1)|(E)|(E)|(B1)|(E)|(E)|(A2)|(A1)|(E)|(E)|(B2)|(E)|(E)|(A1)|(A1)|(A2)|(A1)|(B2)|(B1)|(E)|(E)|(A1)|(E)|(E)|(B2)|(B1)|(E)|(E)|(B2)|(E)|(E)|(A1)|(E)|(E)|(B1)|(B2)|(E)|(E)|(E)|(E)|(E)|(E)|(A1)|(B1)|(A2)|(B2)|(A2)|(E)|(E)|(B1)|(E)|(E)|(A1)|(B2)|(B1)|(E)|(E)|(A1)|(B1)|(E)|(E)|(A2)|(A1)|(A2)|(A1)|(B2)|(E)|(E)|(A1)|(E)|(E)|(B2)|(E)|(E)|(B1)|(E)|(E)|(E)|(E)|(B1)|(B2)|(A2)|(A1)|(E)|(E)|(B2)|(B1)|(E)|(E)|(A1)|(B1)|(E)|(E)|(A2)|(B1)|(A2)|(A1)|(A1)|(E)|(E)|(B2)|(E)|(E)|(B2)|(E)|(E)|(A1)|(A1)|(B1)|(E)|(E)|(E)|(E)|(E)|(E)|(B2)|(A1)|(E)|(E)|(A2)|(A2)|(B1)|(A1)|(E)|(E)|(B2)|(E)|(E)|(B1)|(A1)|(E)|(E)|(B2)|(E)|(E)|(B2)|(A1)|(B1)|(B2)|(A1)|(B1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(E)|(E)|(B1)|(A2)|(A2)|(E)|(E)|(B1)|(A1)|(E)|(E)|(E)|(E)|(B2)|(E)|(E)|(A1)|(A1)|(E)|(E)|(B1)|(B2)|(A1)|(E)|(E)|(A2)|(A1)|(E)|(E)|(E)|(E)|(A1)|(A2)|(E)|(E)|(B2)|(A2)|(B1)|(E)|(E)|(B2)|(A1)|(A1)|(B1)|(B2)|(E)|(E)|(B1)|(E)|(E)|(A2)|(A1)|(E)|(E)|(B1)|(A1)|(B2)|(E)|(E)|(B1)|(A2)|(B2)|(A1)|(E)|(E)|(E)|(E)|(E)|(E)|(A2)|(E)|(E)|(A1)|(E)|(E)|(B1)|(B2)|(E)|(E)|(A1)|(B1)|(A1)|(B2)|(E)|(E)|(A1)|(E)|(E)|(B1)|(B2)|(E)|(E)|(B1)|(B2)|(E)|(E)|(A1)|(E)|(E)|(A2)|(E)|(E)|(B2)|(A1)|(A2)|(B1)|(E)|(E)|(B1)|(E)|(E)|(B2)|(A1)|(B1)|(A2)|(B2)|(A1)|(E)|(E)|(B2)|(B1)|(A1)|(A2)|(E)|(E)|(B1)|(E)|(E)|(B2)|(A1)|(A1)|(E)|(E)|(E)|(E)|(A1)|(E)|(E)|(E)|(E)|(A1)|(B1)|(E)|(E)|(A1)|(A2)|(B2)|(E)|(E)|(A2)|(E)|(E)|(A1)|(A1)|(B2)|(B1)|(A2)|(E)|(E)|(A1)|(B2)|(B1)|(A1)|(E)|(E)|(E)|(E)|(A1)|(A2)|(B2)|(B1)|(E)|(E)|(E)|(E)|(B2)|(E)|(E)|(B1)|(A1)|(E)|(E)|(E)|(E)|(A2)|(B2)|(B1)|(B2)|(A1)|(E)|(E)|(E)|(E)|(A1)|(B1)|(E)|(E)|(A2)|(E)|(E)|(A2)|(B2)|(B1)|(B1)|(B2)|(A1)|(B2)|(E)|(E)|(B1)|(E)|(E)|(A1)|(B1)|(E)|(E)|(E)|(E)|(B2)|(A1)|(A2)|(A1)|(E)|(E)|(A1)|(A2)|(E)|(E)|(B1)|(E)|(E)|(B2)|(A2)|(A1)|(B2)|(E)|(E)|(B1)|(E)|(E)|(A1)|(A1)|(E)|(E)|(E)|(E)|(A1)|(B1)|(B2)|(A1)|(A1)|(E)|(E)|(B2)|(B1)|(E)|(E)|(A1)|(A2)|(E)|(E)|(B2)|(B1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(B1)|(E)|(E)|(A2)|(A1)|(E)|(E)|(E)|(E)|(B1)|(B2)|(B1)|(E)|(E)|(A1)|(A2)|(E)|(E)|(B2)|(B1)|(E)|(E)|(A1)|(A2)|(B2)|(B2)|(E)|(E)|(B1)|(E)|(E)|(A1)|(E)|(E)|(A2)|(E)|(E)|(A1)|(B1)|(A2)|(B2)|(E)|(E)|(A1)|(E)|(E)|(A1)|(A1)|(E)|(E)|(B1)|(B2)|(A1)|(A1)|(A1)|(E)|(E)|(E)|(E)|(B1)|(B2)|(E)|(E)|(A1)|(A1)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B1)|(A1)|(B2)|(A1)|(E)|(E)|(B2)|(B1)|(E)|(E)|(A1)|(B2)|(A1)|(E)|(E)|(E)|(E)|(B1)|(A1)|(E)|(E)|(A2)|(B1)|(E)|(E)|(E)|(E)|(B2)|(A2)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B1)|(A1)|(B2)|(A1)|(A1)|(A1)|(E)|(E)|(E)|(E)|(B1)|(B2)|(A1)|(A1)|(A1)|(E)|(E)|(B1)|(E)|(E)|(A1)|(B2)|(A1)|(A1)|(A1) (A1)|(A1)|(A1)|(E)|(E)|(A1)|(A1)|(E)|(E)|(B1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A1)|(A1)|(A1)|(E)|(E)|(B1)|(A1)|(A1)|(E)|(E)|(B2)|(A1)|(B1)|(E)|(E)|(A1)|(A2)|(E)|(E)|(B2)|(B1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A1)|(A1)|(A2)|(E)|(E)|(B1)|(B2)|(E)|(E)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B1)|(B2)|(E)|(E)|(B1)|(A1)|(B2)|(E)|(E)|(A2)|(B1)|(E)|(E)|(A1)|(A1)|(E)|(E)|(B1)|(B2)|(E)|(E)|(A2)|(B2)|(E)|(E)|(A1)|(B1)|(E)|(E)|(A2)|(B2)|(E)|(E)|(A1)|(A1)|(E)|(E)|(B1)|(E)|(E)|(A2)|(A1)|(E)|(E)|(B2)|(B2)|(B1)|(A1)|(A1)|(A1)|(E)|(E)|(B1)|(A1)|(E)|(E)|(B2)|(A1)|(A1)|(E)|(E)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B1)|(B2)|(A1)|(A1)|(E)|(E)|(E)|(E)|(B1)|(B2)|(E)|(E)|(A1)|(A1)|(E)|(E)|(A2)|(B1)|(E)|(E)|(B2)|(E)|(E)|(A1)|(B2)|(B1)|(A2)|(E)|(E)|(E)|(E) 0 1-A1 -5683.2779816 2.97E-9 1.265E-7 0.0505941 0.0767843 -5683.2011973 -5683.2002531 -5683.2930568 -5.5766874,-5.5766874,11.1533748,0.,0.,0. C04V [C4(Kr1B1B1I1),2SGV(B2I2),2SGD(B2I2)] 0. 0. -2.7312873 -0.0711871 0. 0. 0. -0.0711871 0. 0. 0. 0.8109531 0.2117338 0.3169944 -0.2479851 0.3169944 0.2117339 -0.2479851 -0.2692234 -0.2692233 0.0420604 0.2117338 0.3169944 0.2479851 0.3169944 0.2117338 0.2479851 0.2692234 0.2692234 0.0420604 0.2117338 -0.3169944 0.2479851 -0.3169944 0.2117338 -0.2479851 0.2692234 -0.2692234 0.0420604 0.2117338 -0.3169944 -0.2479851 -0.3169944 0.2117338 0.2479851 -0.2692234 0.2692234 0.0420604 -0.1848376 0. 0. 0. 0.6301749 0.3387296 0. 0.4025259 -0.0618779 0.6301749 0. -0.3387296 0. -0.1848376 0. -0.4025259 0. -0.0618779 0.6301749 0. 0.3387296 0. -0.1848376 0. 0.4025259 0. -0.0618779 -0.1848376 0. 0. 0. 0.6301749 -0.3387296 0. -0.4025259 -0.0618779 -0.2320201 0. 0. 0. -0.2320201 0. 0. 0. 0.841511 -0.3100945 -0.2418383 0.1492505 -0.2418383 -0.3100945 0.1492505 0.1531147 0.1531147 -0.2148821 -0.5831641 0. -0.2014841 0. -0.0932648 0. -0.2140702 0. -0.1643567 -0.0932648 0. 0. 0. -0.5831641 -0.2014841 0. -0.2140702 -0.1643567 -0.0766202 0. 0. 0. -0.0766202 0. 0. 0. -0.6438691 -0.0932648 0. 0. 0. -0.5831641 0.2014841 0. 0.2140702 -0.1643567 -0.5831641 0. 0.2014841 0. -0.0932648 0. 0.2140702 0. -0.1643567 -0.3100945 -0.2418383 -0.1492506 -0.2418383 -0.3100945 -0.1492506 -0.1531147 -0.1531147 -0.2148821 -0.3100945 0.2418383 -0.1492506 0.2418383 -0.3100945 0.1492506 -0.1531147 0.1531147 -0.2148821 -0.3100945 0.2418383 0.1492506 0.2418383 -0.3100945 -0.1492506 0.1531147 -0.1531147 -0.2148821 0.2354532 0. 0. 0. 0.2354532 0. 0. 0. -0.4123701 452.3629471|0.|452.3629471|0.|0.|454.9091083 0.000000000 -0.000000000 -0.000000578 0.000000134 0.000000134 0.000000036 -0.000000134 -0.000000134 0.000000036 -0.000000134 0.000000134 0.000000036 0.000000134 -0.000000134 0.000000036 -0.000000000 0.000000011 -0.000000097 -0.000000011 -0.000000000 -0.000000097 0.000000011 -0.000000000 -0.000000097 0.000000000 -0.000000011 -0.000000097 -0.000000000 -0.000000000 0.000000137 -0.000000022 -0.000000022 -0.000000006 -0.000000015 -0.000000000 0.000000003 0.000000000 -0.000000015 0.000000003 -0.000000000 -0.000000000 0.000000052 0.000000000 0.000000015 0.000000003 0.000000015 0.000000000 0.000000003 0.000000022 0.000000022 -0.000000006 0.000000022 -0.000000022 -0.000000006 -0.000000022 0.000000022 -0.000000006 -0.000000000 0.000000000 0.000000643 1334.0482299999999 AuxInfo=1/0/N:10,1,6,7,8,9,4,2,3,5,14,13,16,12,15,18,11,17,19,20/E:(3,4,5,6)(7,8,9,10)(12,13,14,15)(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/rA:20B5B6B6B6B6B6B6B6B6B5IIIIIIIIIKr/rB:s1;s1;s1s2s3;s1s2s3;s2s4;s3s4s6;s2s5s6;s3s5s7s8;s6s7s8s9;s2;s8;s6;s10;s9;s7;s3;s4;s5;s1;/rC:;;;;;;;;;;;;;;;;;;;;