Gaussian 16 GINC-GALAXY029 SI091KUNI B10Cl9 para Kr ES64L-G16RevC.01 31-Mar-2020 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 20 20 120 120 1289 (5D, 7F) def2QZVPP 11 11 C4V[C4(ClBBKr),2SGV(B2Cl2),2SGD(B2Cl2)] C4V[C4(ClBBKr),2SGV(B2Cl2),2SGD(B2Cl2)] RB3LYP def2QZVPP FOpt # opt=(tight,calcFC) freq=noraman b3lyp pop=npa def2qzvpp empiricaldispersion=gd3bj temperature=0 510.9849999999999 -1 1 AuxInfo=1/0/N:10,1,6,7,8,9,4,2,3,5,15,17,13,16,14,12,18,11,19,20/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:20B5B6B6B6B6B6B6B6B6B5ClClClClClClClClClKr/rB:s1;s1;s1s2s3;s1s2s3;s2s4;s3s4s6;s2s5s6;s3s5s7s8;s6s7s8s9;s3;s4;s7;s9;s10;s8;s6;s2;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/B10Cl9_para_Kr_b3lyp_def2qzvpp/Gau-22717.inp" -scrdir="/scratch_zfsvol/tmp/g16/si091kuni/B10Cl9_para_Kr_b3lyp_def2qzvpp/" NPROC=24 MEM=90GB CHK=/nfs/user/si091kuni/g16/chk/B10Cl9_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 B10Cl9 para Kr 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 18 4 5 7 9 11 6 7 12 8 9 19 7 8 10 17 9 10 13 9 10 16 10 14 15 1.6968 1.6968 1.6968 1.6968 1.8454 1.8464 1.8464 1.8319 1.8319 1.8655 1.8464 1.8464 1.8319 1.8319 1.8655 1.8319 1.8319 1.8655 1.8319 1.8319 1.8655 1.8412 1.8412 1.6825 1.8684 1.8412 1.6825 1.8684 1.8412 1.6825 1.8684 1.6825 1.8684 1.8698 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 18 5 8 18 6 18 18 18 7 9 11 5 9 11 7 11 11 11 6 7 12 3 7 12 6 12 12 12 8 9 19 3 9 19 8 19 19 19 7 10 17 8 10 17 8 17 17 17 6 10 13 9 10 13 9 13 13 13 9 10 16 6 10 16 9 16 16 16 8 10 14 7 10 14 8 14 14 14 9 15 8 15 15 15 100.6079 129.6961 129.6961 100.6079 129.6961 129.6961 111.9567 111.9567 117.8472 90.0 101.9301 130.8049 101.9301 130.8049 120.9701 120.9701 111.9567 111.9567 117.8472 90.0 101.9301 130.8049 101.9301 130.8049 120.9701 120.9701 111.9567 111.9567 117.8472 90.0 101.9301 130.8049 101.9301 130.8049 120.9701 120.9701 111.9567 111.9567 117.8472 90.0 101.9301 130.8049 101.9301 130.8049 120.9701 120.9701 102.1336 111.7924 120.7275 102.1336 111.7924 120.7275 90.0 130.8174 130.8174 118.2748 102.1336 111.7924 120.7275 102.1336 111.7924 120.7275 90.0 130.8174 130.8174 118.2748 102.1336 111.7924 120.7275 102.1336 111.7924 120.7275 90.0 130.8174 130.8174 118.2748 102.1336 111.7924 120.7275 102.1336 111.7924 120.7275 90.0 130.8174 130.8174 118.2748 101.3929 129.3036 101.3929 129.3036 129.3036 129.3036 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 18 18 18 4 4 4 6 6 6 18 18 18 1 1 1 5 5 5 18 18 18 1 1 1 4 4 4 18 18 18 5 5 5 9 9 9 11 11 11 4 4 4 7 7 7 11 11 11 1 1 1 5 5 5 11 11 11 1 1 1 4 4 4 11 11 11 1 1 1 3 3 3 12 12 12 1 1 1 2 2 2 12 12 12 1 1 1 3 3 3 19 19 19 1 1 1 2 2 2 19 19 19 2 2 2 8 8 8 17 17 17 4 4 4 7 7 7 17 17 17 2 2 4 4 17 17 4 4 4 6 6 6 13 13 13 3 3 4 4 13 13 2 2 2 6 6 6 16 16 16 2 2 5 5 16 16 3 3 5 5 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 18 6 8 18 7 9 11 7 9 11 6 7 12 6 7 12 8 9 19 8 9 19 3 7 12 3 7 12 3 7 12 3 9 19 3 9 19 3 9 19 7 10 17 7 10 17 7 10 17 9 10 16 9 10 16 9 10 16 2 6 12 2 6 12 2 6 12 2 8 19 2 8 19 2 8 19 6 10 13 6 10 13 6 10 13 8 10 14 8 10 14 8 10 14 8 10 17 8 10 17 8 10 17 9 10 13 9 10 13 9 10 13 6 10 16 6 10 16 6 10 16 7 10 14 7 10 14 7 10 14 3 9 13 3 9 13 3 9 13 5 9 16 5 9 16 5 9 16 9 15 9 15 9 15 5 8 14 5 8 14 5 8 14 8 15 8 15 8 15 3 7 14 3 7 14 3 7 14 7 15 7 15 7 15 6 15 6 15 6 15 -32.8088 32.8088 180.0 147.1912 -147.1912 0.0 32.8088 -32.8088 180.0 -147.1912 147.1912 0.0 32.8088 -32.8088 180.0 -147.1912 147.1912 0.0 -32.8088 32.8088 180.0 147.1912 -147.1912 0.0 0.0 58.9958 -149.6923 -58.9958 0.0 151.3119 149.6923 -151.3119 0.0 0.0 -58.9958 149.6923 58.9958 0.0 -151.3119 -149.6923 151.3119 0.0 20.7314 79.615 -134.1696 -38.3111 20.5725 166.7879 166.7622 -134.3542 11.8612 -20.7314 -79.615 134.1696 38.3111 -20.5725 -166.7879 -166.7622 134.3542 -11.8612 0.0 -58.9958 149.6923 58.9958 0.0 -151.3119 -149.6923 151.3119 0.0 0.0 58.9958 -149.6923 -58.9958 0.0 151.3119 149.6923 -151.3119 0.0 -20.7314 -79.615 134.1696 38.3111 -20.5725 -166.7879 -166.7622 134.3542 -11.8612 20.7314 79.615 -134.1696 -38.3111 20.5725 166.7879 166.7622 -134.3542 11.8612 -20.7314 -79.615 134.1696 38.3111 -20.5725 -166.7879 -166.7622 134.3542 -11.8612 20.7314 79.615 -134.1696 -38.3111 20.5725 166.7879 166.7622 -134.3542 11.8612 20.7314 79.615 -134.1696 -38.3111 20.5725 166.7879 166.7622 -134.3542 11.8612 -20.7314 -79.615 134.1696 38.3111 -20.5725 -166.7879 -166.7622 134.3542 -11.8612 0.0 59.0681 -151.1964 -59.0681 0.0 149.7355 151.1964 -149.7355 0.0 0.0 -59.0681 151.1964 59.0681 0.0 -149.7355 -151.1964 149.7355 0.0 -32.8719 147.1281 32.8719 -147.1281 180.0 0.0 0.0 59.0681 -151.1964 -59.0681 0.0 149.7355 151.1964 -149.7355 0.0 32.8719 -147.1281 -32.8719 147.1281 180.0 0.0 0.0 -59.0681 151.1964 59.0681 0.0 -149.7355 -151.1964 149.7355 0.0 32.8719 -147.1281 -32.8719 147.1281 180.0 0.0 -32.8719 147.1281 32.8719 -147.1281 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 521 298 393 393 A1 A2 B1 B2 408 247 317 317 A1 A2 B1 B2 2208 1605 3510.6856619241 8 4.00e+00 60 F Berny optimization. local minimum Step number 8 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00639 0.00639 0.00716 0.00851 0.00977 0.00979 0.00979 0.01097 0.01097 0.01124 0.01140 0.01140 0.01188 0.01362 0.01378 0.01378 0.01443 0.01515 0.01515 0.01546 0.01646 0.01646 0.02019 0.02019 0.02036 0.02290 0.02318 0.03600 0.03741 0.03821 0.04127 0.04127 0.04867 0.04867 0.04933 0.05729 0.06047 0.06808 0.07353 0.07353 0.07802 0.08303 0.08303 0.10298 0.10983 0.14018 0.14018 0.14354 0.14493 0.14493 0.14837 0.15290 0.20666 0.21396 -7.21361493e-10 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 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3.44575 3.44575 3.38982 3.51122 3.51122 3.18524 3.38578 3.51122 3.18524 3.38578 3.51122 3.18524 3.38578 3.18524 3.38578 3.36116 1.88983 2.19668 2.19668 1.88983 2.19668 2.19668 1.88474 1.88474 2.11025 1.57080 1.77680 2.27809 1.77680 2.27809 2.12995 2.12995 1.88474 1.88474 2.11025 1.57080 1.77680 2.27809 1.77680 2.27809 2.12995 2.12995 1.88474 1.88474 2.11025 1.57080 1.77680 2.27809 1.77680 2.27809 2.12995 2.12995 1.88474 1.88474 2.11025 1.57080 1.77680 2.27809 1.77680 2.27809 2.12995 2.12995 1.79284 1.94082 2.07223 1.79284 1.94082 2.07223 1.57080 2.29575 2.29575 2.10997 1.79284 1.94082 2.07223 1.79284 1.94082 2.07223 1.57080 2.29575 2.29575 2.10997 1.79284 1.94082 2.07223 1.79284 1.94082 2.07223 1.57080 2.29575 2.29575 2.10997 1.79284 1.94082 2.07223 1.79284 1.94082 2.07223 1.57080 2.29575 2.29575 2.10997 1.78765 2.24777 1.78765 2.24777 2.24777 2.24777 -0.56532 0.56532 3.14159 2.57628 -2.57628 0.00000 0.56532 -0.56532 3.14159 -2.57628 2.57628 0.00000 0.56532 -0.56532 3.14159 -2.57628 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-2.60279 -1.02122 0.00000 2.65917 2.60279 -2.65917 0.00000 0.00000 -1.02122 2.60279 1.02122 0.00000 -2.65917 -2.60279 2.65917 0.00000 -0.58650 2.55510 0.58650 -2.55510 3.14159 0.00000 0.00000 1.02122 -2.60279 -1.02122 0.00000 2.65917 2.60279 -2.65917 0.00000 0.58650 -2.55510 -0.58650 2.55510 3.14159 0.00000 0.00000 -1.02122 2.60279 1.02122 0.00000 -2.65917 -2.60279 2.65917 0.00000 0.58650 -2.55510 -0.58650 2.55510 3.14159 -0.00000 -0.58650 2.55510 0.58650 -2.55510 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000020 0.000004 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -4.952354e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 18 4 5 7 9 11 6 7 12 8 9 19 7 8 10 17 9 10 13 9 10 16 10 14 15 1.6418 1.6418 1.6418 1.6418 2.0896 1.8817 1.8817 1.8234 1.8234 1.7938 1.8817 1.8817 1.8234 1.8234 1.7938 1.8234 1.8234 1.7938 1.8234 1.8234 1.7938 1.8581 1.8581 1.6856 1.7917 1.8581 1.6856 1.7917 1.8581 1.6856 1.7917 1.6856 1.7917 1.7787 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 5 8 18 6 18 18 18 7 9 11 5 9 11 7 11 11 11 6 7 12 3 7 12 6 12 12 12 8 9 19 3 9 19 8 19 19 19 7 10 17 8 10 17 8 17 17 17 6 10 13 9 10 13 9 13 13 13 9 10 16 6 10 16 9 16 16 16 8 10 14 7 10 14 8 14 14 14 9 15 8 15 15 15 108.2794 125.8603 125.8603 108.2794 125.8603 125.8603 107.9874 107.9874 120.9084 90.0 101.8033 130.5246 101.8033 130.5246 122.0371 122.0371 107.9874 107.9874 120.9084 90.0 101.8033 130.5246 101.8033 130.5246 122.0371 122.0371 107.9874 107.9874 120.9084 90.0 101.8033 130.5246 101.8033 130.5246 122.0371 122.0371 107.9874 107.9874 120.9084 90.0 101.8033 130.5246 101.8033 130.5246 122.0371 122.0371 102.722 111.2003 118.7296 102.722 111.2003 118.7296 90.0 131.537 131.537 120.8929 102.722 111.2003 118.7296 102.722 111.2003 118.7296 90.0 131.537 131.537 120.8929 102.722 111.2003 118.7296 102.722 111.2003 118.7296 90.0 131.537 131.537 120.8929 102.722 111.2003 118.7296 102.722 111.2003 118.7296 90.0 131.537 131.537 120.8929 102.4254 128.7873 102.4254 128.7873 128.7873 128.7873 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 18 4 4 4 6 6 6 18 18 18 1 1 1 5 5 5 18 18 18 1 1 1 4 4 4 18 18 18 5 5 5 9 9 9 11 11 11 4 4 4 7 7 7 11 11 11 1 1 1 5 5 5 11 11 11 1 1 1 4 4 4 11 11 11 1 1 1 3 3 3 12 12 12 1 1 1 2 2 2 12 12 12 1 1 1 3 3 3 19 19 19 1 1 1 2 2 2 19 19 19 2 2 2 8 8 8 17 17 17 4 4 4 7 7 7 17 17 17 2 2 4 4 17 17 4 4 4 6 6 6 13 13 13 3 3 4 4 13 13 2 2 2 6 6 6 16 16 16 2 2 5 5 16 16 3 3 5 5 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 18 6 8 18 7 9 11 7 9 11 6 7 12 6 7 12 8 9 19 8 9 19 3 7 12 3 7 12 3 7 12 3 9 19 3 9 19 3 9 19 7 10 17 7 10 17 7 10 17 9 10 16 9 10 16 9 10 16 2 6 12 2 6 12 2 6 12 2 8 19 2 8 19 2 8 19 6 10 13 6 10 13 6 10 13 8 10 14 8 10 14 8 10 14 8 10 17 8 10 17 8 10 17 9 10 13 9 10 13 9 10 13 6 10 16 6 10 16 6 10 16 7 10 14 7 10 14 7 10 14 3 9 13 3 9 13 3 9 13 5 9 16 5 9 16 5 9 16 9 15 9 15 9 15 5 8 14 5 8 14 5 8 14 8 15 8 15 8 15 3 7 14 3 7 14 3 7 14 7 15 7 15 7 15 6 15 6 15 6 -32.3902 32.3902 180.0 147.6098 -147.6098 0.0 32.3902 -32.3902 180.0 -147.6098 147.6098 0.0 32.3902 -32.3902 180.0 -147.6098 147.6098 0.0 -32.3902 32.3902 180.0 147.6098 -147.6098 0.0 0.0 58.1878 -148.7402 -58.1878 0.0 153.072 148.7402 -153.072 0.0 0.0 -58.1878 148.7402 58.1878 0.0 -153.072 -148.7402 153.072 0.0 18.7662 77.5349 -135.2578 -38.0252 20.7435 167.9509 165.9338 -135.2974 11.9099 -18.7662 -77.5349 135.2578 38.0252 -20.7435 -167.9509 -165.9338 135.2974 -11.9099 0.0 -58.1878 148.7402 58.1878 0.0 -153.072 -148.7402 153.072 0.0 0.0 58.1878 -148.7402 -58.1878 0.0 153.072 148.7402 -153.072 0.0 -18.7662 -77.5349 135.2578 38.0252 -20.7435 -167.9509 -165.9338 135.2974 -11.9099 18.7662 77.5349 -135.2578 -38.0252 20.7435 167.9509 165.9338 -135.2974 11.9099 -18.7662 -77.5349 135.2578 38.0252 -20.7435 -167.9509 -165.9338 135.2974 -11.9099 18.7662 77.5349 -135.2578 -38.0252 20.7435 167.9509 165.9338 -135.2974 11.9099 18.7662 77.5349 -135.2578 -38.0252 20.7435 167.9509 165.9338 -135.2974 11.9099 -18.7662 -77.5349 135.2578 38.0252 -20.7435 -167.9509 -165.9338 135.2974 -11.9099 0.0 58.5117 -149.1288 -58.5117 0.0 152.3595 149.1288 -152.3595 0.0 0.0 -58.5117 149.1288 58.5117 0.0 -152.3595 -149.1288 152.3595 0.0 -33.6038 146.3962 33.6038 -146.3962 180.0 0.0 0.0 58.5117 -149.1288 -58.5117 0.0 152.3595 149.1288 -152.3595 0.0 33.6038 -146.3962 -33.6038 146.3962 180.0 0.0 0.0 -58.5117 149.1288 58.5117 0.0 -152.3595 -149.1288 152.3595 0.0 33.6038 -146.3962 -33.6038 146.3962 180.0 0.0 -33.6038 146.3962 33.6038 -146.3962 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 0 510.9849999999999 AuxInfo=1/0/N:10,1,6,7,8,9,4,2,3,5,15,17,13,16,14,12,18,11,19,20/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:20B5B6B6B6B6B6B6B6B6B5ClClClClClClClClClKr/rB:s1;s1;s1s2s3;s1s2s3;s2s4;s3s4s6;s2s5s6;s3s5s7s8;s6s7s8s9;s3;s4;s7;s9;s10;s8;s6;s2;s5;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.696844 0.000000 1.696844 2.611251 0.000000 1.696844 1.846433 1.846433 0.000000 1.696844 1.846433 1.846433 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3.650660 6.209208 4.212895 0.000000 2.089625 3.328892 3.328892 3.328892 3.328892 4.753329 4.753329 4.753329 4.753329 5.624027 3.790491 3.790491 5.991952 5.991952 7.402682 5.991952 5.991952 3.790491 3.790491 0.000000 B10Cl9Kr(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 0 510.9849999999999 AuxInfo=1/0/N:10,1,6,7,8,9,4,2,3,5,15,17,13,16,14,12,18,11,19,20/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:20B5B6B6B6B6B6B6B6B6B5ClClClClClClClClClKr/rB:s1;s1;s1s2s3;s1s2s3;s2s4;s3s4s6;s2s5s6;s3s5s7s8;s6s7s8s9;s3;s4;s7;s9;s10;s8;s6;s2;s5;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.1907715 0.1404621 0.1404621 = 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)|(B2)|(E)|(E)|(A1)|(B1)|(E)|(E)|(A1)|(A1)|(A1)|(E)|(E)|(A1)|(A1)|(B2)|(E)|(E)|(A1)|(B1)|(E)|(E)|(A1)|(A1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A1)|(B1)|(E)|(E)|(A1)|(E)|(E)|(A2)|(E)|(E)|(B1)|(B2)|(A1)|(E)|(E)|(A2)|(E)|(E)|(B2)|(B1)|(A1)|(E)|(E)|(A1)|(A1)|(A1)|(E)|(E)|(B1)|(A1)|(E)|(E)|(B2)|(A1)|(E)|(E)|(B2)|(B1)|(A1)|(A1)|(A1)|(E)|(E)|(A1)|(B2)|(B1)|(E)|(E)|(A1)|(A1)|(E)|(E)|(A1)|(E)|(E)|(A1)|(B2)|(B1)|(A1)|(E)|(E)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B2)|(B1)|(E)|(E)|(E)|(E)|(A2)|(A1)|(E)|(E)|(B2)|(B1)|(E)|(E)|(A1)|(A2)|(B2)|(B1)|(E)|(E)|(E)|(E) (A1)|(E)|(E)|(A1)|(E)|(E)|(B1)|(A1)|(B2)|(B2)|(A1)|(B1)|(A1)|(A1)|(E)|(E)|(A2)|(E)|(E)|(E)|(E)|(A1)|(E)|(E)|(B2)|(B1)|(E)|(E)|(B1)|(A1)|(A1)|(B2)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A1)|(B1)|(E)|(E)|(B2)|(A1)|(A2)|(A2)|(B1)|(E)|(E)|(E)|(E)|(A1)|(E)|(E)|(E)|(E)|(B2)|(B1)|(E)|(E)|(A1)|(A1)|(E)|(E)|(A1)|(E)|(E)|(A2)|(B1)|(B2)|(E)|(E)|(A2)|(B2)|(A1)|(E)|(E)|(B1)|(B1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A1)|(B1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A1)|(B2)|(B1)|(E)|(E)|(A2)|(E)|(E)|(A1)|(B1)|(A1)|(B2)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A2)|(B1)|(E)|(E)|(E)|(E)|(A1)|(A2)|(B2)|(E)|(E)|(B1)|(A1)|(E)|(E)|(A2)|(B2)|(A1)|(B1)|(E)|(E)|(A1)|(E)|(E)|(B1)|(B2)|(E)|(E)|(A1)|(E)|(E)|(A1)|(E)|(E)|(A1)|(E)|(E)|(A2)|(B2)|(E)|(E)|(B1)|(B1)|(B2)|(A1)|(E)|(E)|(A1)|(E)|(E)|(A1)|(E)|(E)|(A1)|(B1)|(B2)|(A2)|(A1)|(E)|(E)|(A1)|(E)|(E)|(E)|(E)|(B2)|(B1)|(A1)|(B2)|(B1)|(A2)|(E)|(E)|(A1)|(E)|(E)|(A1)|(A1)|(E)|(E)|(A2)|(E)|(E)|(B1)|(B2)|(B1)|(B2)|(E)|(E)|(E)|(E)|(B1)|(A1)|(B2)|(A2)|(E)|(E)|(A1)|(E)|(E)|(A1)|(B2)|(B1)|(A1)|(E)|(E)|(E)|(E)|(A2)|(E)|(E)|(B1)|(B2)|(E)|(E)|(B1)|(A1)|(E)|(E)|(B2)|(E)|(E)|(A1)|(E)|(E)|(A2)|(B2)|(B1)|(E)|(E)|(A2)|(A1)|(A1)|(B1)|(B2)|(B2)|(E)|(E)|(A1)|(B1)|(E)|(E)|(A1)|(E)|(E)|(A2)|(B2)|(E)|(E)|(A1)|(B1)|(B2)|(A2)|(E)|(E)|(B1)|(E)|(E)|(E)|(E)|(B1)|(B2)|(E)|(E)|(E)|(E)|(A1)|(A1)|(B2)|(E)|(E)|(E)|(E)|(A1)|(A2)|(B1)|(A1)|(B2)|(E)|(E)|(E)|(E)|(B1)|(A1)|(A2)|(E)|(E)|(B2)|(B1)|(E)|(E)|(A1)|(A1)|(E)|(E)|(E)|(E)|(B1)|(B2)|(B1)|(A1)|(E)|(E)|(B2)|(A2)|(B1)|(E)|(E)|(B2)|(A1)|(E)|(E)|(B1)|(E)|(E)|(A1)|(A1)|(A2)|(E)|(E)|(E)|(E)|(B2)|(B1)|(A1)|(B2)|(E)|(E)|(E)|(E)|(A1)|(A2)|(A1)|(B1)|(E)|(E)|(E)|(E)|(B2)|(A2)|(E)|(E)|(B1)|(B2)|(E)|(E)|(A1)|(E)|(E)|(A1)|(A2)|(B1)|(B2)|(E)|(E)|(A1)|(A1)|(B2)|(E)|(E)|(A1)|(A1)|(E)|(E)|(B1)|(B2)|(E)|(E)|(A1)|(B1)|(B2)|(E)|(E)|(E)|(E)|(A2)|(A1)|(B1)|(B1)|(E)|(E)|(A2)|(A1)|(B2)|(E)|(E)|(E)|(E)|(A1)|(E)|(E)|(E)|(E)|(A1)|(E)|(E)|(A2)|(B2)|(E)|(E)|(A1)|(B1)|(A2)|(E)|(E)|(A1)|(B1)|(E)|(E)|(B2)|(A1)|(A1)|(B1)|(E)|(E)|(B2)|(B1)|(E)|(E)|(A2)|(E)|(E)|(B2)|(B2)|(B1)|(E)|(E)|(B2)|(E)|(E)|(B1)|(A1)|(E)|(E)|(A2)|(B1)|(E)|(E)|(B2)|(A2)|(B1)|(E)|(E)|(B2)|(A1)|(E)|(E)|(B2)|(A1)|(B1)|(E)|(E)|(A1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(B1)|(A2)|(A1)|(E)|(E)|(E)|(E)|(A2)|(E)|(E)|(B1)|(B2)|(A1)|(A1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(B1)|(A1)|(A2)|(E)|(E)|(A1)|(B2)|(B1)|(E)|(E)|(E)|(E)|(E)|(E)|(A1)|(A1)|(E)|(E)|(A1)|(A2)|(B2)|(B1)|(A1)|(E)|(E)|(E)|(E)|(A2)|(B1)|(A1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(E)|(E)|(E)|(E)|(A2)|(B1)|(A1)|(B2)|(E)|(E)|(B1)|(A2)|(A1)|(B2)|(A1)|(E)|(E)|(A1)|(B1)|(E)|(E)|(A1)|(E)|(E)|(B2)|(B2)|(B1)|(E)|(E)|(A1)|(B1)|(B2)|(A1)|(B2)|(E)|(E)|(A2)|(E)|(E)|(B1)|(E)|(E)|(B2)|(E)|(E)|(A1)|(B1)|(B2)|(A1)|(A2)|(E)|(E)|(E)|(E)|(A2)|(A1)|(E)|(E)|(E)|(E)|(B1)|(B2)|(B1)|(A1)|(E)|(E)|(B2)|(B1)|(E)|(E)|(A1)|(B1)|(E)|(E)|(A1)|(A2)|(E)|(E)|(A1)|(E)|(E)|(B2)|(E)|(E)|(E)|(E)|(A1)|(B1)|(A2)|(B2)|(E)|(E)|(A1)|(E)|(E)|(A1)|(B1)|(A2)|(B2)|(E)|(E)|(B1)|(B2)|(A1)|(B2)|(B1)|(A1)|(A2)|(A2)|(E)|(E)|(A2)|(B2)|(B1)|(A1)|(E)|(E)|(E)|(E)|(B1)|(B2)|(E)|(E)|(A1)|(A2)|(E)|(E)|(A1)|(B2)|(A2)|(E)|(E)|(E)|(E)|(A1)|(B1)|(A2)|(A1)|(E)|(E)|(B1)|(B2)|(E)|(E)|(E)|(E)|(E)|(E)|(A1)|(B1)|(A1)|(E)|(E)|(E)|(E)|(B2)|(E)|(E)|(B2)|(A2)|(B1)|(A2)|(E)|(E)|(A1)|(B1)|(B2)|(E)|(E)|(A2)|(E)|(E)|(A1)|(E)|(E)|(E)|(E)|(B1)|(B2)|(E)|(E)|(A1)|(E)|(E)|(B1)|(E)|(E)|(B2)|(E)|(E)|(A2)|(B1)|(E)|(E)|(A1)|(E)|(E)|(B2)|(A1)|(B1)|(E)|(E)|(B2)|(A1)|(A1)|(A2)|(E)|(E)|(A1)|(B2)|(B1)|(A2)|(E)|(E)|(A1)|(E)|(E)|(B1)|(B2)|(E)|(E)|(E)|(E)|(A1)|(A1)|(E)|(E)|(B1)|(E)|(E)|(A2)|(E)|(E)|(B2)|(A2)|(B1)|(A1)|(B2)|(E)|(E)|(B2)|(B1)|(A2)|(A1)|(E)|(E)|(B2)|(E)|(E)|(A1)|(E)|(E)|(A2)|(B1)|(E)|(E)|(E)|(E)|(B2)|(B1)|(A1)|(E)|(E)|(A2)|(A1)|(A1)|(B2)|(B1)|(E)|(E)|(B2)|(A1)|(A2)|(E)|(E)|(B1)|(E)|(E)|(B2)|(B1)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B2)|(E)|(E)|(B1)|(B2)|(E)|(E)|(A2)|(E)|(E)|(B1)|(A1)|(E)|(E)|(B2)|(B1)|(E)|(E)|(A1)|(A2)|(E)|(E)|(A1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(B1)|(E)|(E)|(B1)|(B2)|(A1)|(A2)|(B2)|(B1)|(A2)|(E)|(E)|(A1)|(E)|(E)|(A2)|(A1)|(B2)|(E)|(E)|(B1)|(A1)|(A1)|(B1)|(B2)|(E)|(E)|(E)|(E)|(E)|(E)|(A2)|(A1)|(B2)|(B1)|(E)|(E)|(E)|(E)|(A1)|(B2)|(B1)|(E)|(E)|(A1)|(A2)|(E)|(E)|(A2)|(A2)|(E)|(E)|(A1)|(A1)|(E)|(E)|(B2)|(B1)|(A1)|(B2)|(B1)|(A2)|(E)|(E)|(E)|(E)|(E)|(E)|(A1)|(B2)|(A1)|(B1)|(E)|(E)|(A1)|(E)|(E)|(E)|(E)|(B2)|(B1)|(E)|(E)|(A1)|(E)|(E)|(E)|(E)|(B2)|(B1)|(E)|(E)|(A2)|(B2)|(E)|(E)|(E)|(E)|(B1)|(E)|(E)|(A1)|(B2)|(B1)|(B1)|(A2)|(E)|(E)|(A1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A2)|(B1)|(A2)|(B2)|(A1)|(E)|(E)|(B1)|(A2)|(B1)|(B2)|(A1)|(B2)|(E)|(E)|(E)|(E)|(A1)|(B2)|(E)|(E)|(B1)|(E)|(E)|(B2)|(A1)|(B1)|(E)|(E)|(E)|(E)|(A1)|(A2)|(A2)|(E)|(E)|(A1)|(E)|(E)|(E)|(E)|(B2)|(E)|(E)|(B1)|(A2)|(A1)|(A1)|(E)|(E)|(B2)|(B1)|(A1)|(A1)|(E)|(E)|(A1)|(E)|(E)|(A1)|(A1)|(B2)|(B1)|(A1)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B1)|(B2)|(A1)|(E)|(E)|(B1)|(B2)|(E)|(E)|(B2)|(B1)|(A1)|(B2)|(E)|(E)|(E)|(E)|(A1)|(E)|(E)|(A2)|(B1)|(E)|(E)|(B2)|(B1)|(A2)|(A1)|(B2)|(B1)|(E)|(E)|(E)|(E)|(E)|(E)|(A1)|(E)|(E)|(A1)|(A2)|(B1)|(B2)|(A2)|(E)|(E)|(A1)|(A1)|(E)|(E)|(E)|(E)|(A1)|(B2)|(B1)|(E)|(E)|(A1)|(A1)|(A1)|(E)|(E)|(A1)|(E)|(E)|(A1)|(B2)|(B1)|(A1)|(A1)|(E)|(E)|(E)|(E)|(A1)|(B1)|(B2)|(A1)|(E)|(E)|(B1)|(B2)|(E)|(E)|(A1)|(B1)|(B2)|(E)|(E)|(A2)|(E)|(E)|(A2)|(E)|(E)|(A1)|(E)|(E)|(E)|(E)|(B2)|(B1)|(A1)|(A1)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B1)|(B2)|(A1)|(A1)|(E)|(E)|(E)|(E)|(A1)|(B1)|(B2)|(A1)|(A1)|(E)|(E)|(E)|(E)|(A1)|(A1)|(B2)|(B1)|(A1)|(A1)|(A1)|(A1)|(E)|(E)|(E)|(E)|(A1)|(B1)|(B2)|(A1) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 24 vectors produced by pass 0 Test12= 5.20D-13 3.70D-09 XBig12= 1.60D-01 8.77D-02. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 5.20D-13 3.70D-09 XBig12= 4.87D-02 4.42D-02. 24 vectors produced by pass 2 Test12= 5.20D-13 3.70D-09 XBig12= 4.19D-03 7.89D-03. 24 vectors produced by pass 3 Test12= 5.20D-13 3.70D-09 XBig12= 3.88D-04 3.88D-03. 24 vectors produced by pass 4 Test12= 5.20D-13 3.70D-09 XBig12= 2.79D-05 7.60D-04. 24 vectors produced by pass 5 Test12= 5.20D-13 3.70D-09 XBig12= 1.12D-06 1.34D-04. 24 vectors produced by pass 6 Test12= 5.20D-13 3.70D-09 XBig12= 1.99D-08 1.85D-05. 24 vectors produced by pass 7 Test12= 5.20D-13 3.70D-09 XBig12= 1.60D-10 2.22D-06. 24 vectors produced by pass 8 Test12= 5.20D-13 3.70D-09 XBig12= 1.98D-12 1.89D-07. 11 vectors produced by pass 9 Test12= 5.20D-13 3.70D-09 XBig12= 2.12D-14 1.82D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 227 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 17 17 17 17 17 17 17 17 17 36 -0.000000000 -0.000000000 0.098978693 -0.018287958 0.000000000 -0.011584735 0.018287958 0.000000000 -0.011584735 -0.000000000 -0.018287958 -0.011584735 0.000000000 0.018287958 -0.011584735 -0.015790357 -0.015790357 0.006669395 0.015790357 -0.015790357 0.006669395 -0.015790357 0.015790357 0.006669395 0.015790357 0.015790357 0.006669395 -0.000000000 -0.000000000 0.023396282 -0.019844475 0.000000000 0.007902408 -0.000000000 0.019844475 0.007902408 -0.015745247 0.015745247 -0.012736780 -0.015745247 -0.015745247 -0.012736780 -0.000000000 0.000000000 -0.032262552 0.015745247 -0.015745247 -0.012736780 0.015745247 0.015745247 -0.012736780 0.019844475 0.000000000 0.007902408 0.000000000 -0.019844475 0.007902408 0.000000000 -0.000000000 -0.051113572 0.098978693 0.019365810 6 -7145.26756119 PT700698.300S 2020-03-31T22:51:53.000 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 Cl Cl Cl Cl Cl Cl Cl Cl Cl Kr -0.312626 0.183266 0.183266 0.183266 0.183266 0.209895 0.209895 0.209895 0.209895 0.230090 -0.324939 -0.324939 -0.329161 -0.329161 -0.286010 -0.329161 -0.329161 -0.324939 -0.324939 0.412303 -1.00000 -512.78803 -101.41527 -101.41527 -101.41527 -101.41527 -101.39670 -101.39670 -101.39670 -101.39670 -101.38900 -67.14390 -60.72027 -60.71854 -60.71854 -9.66191 -9.34794 -9.34794 -9.34794 -9.34794 -9.32943 -9.32943 -9.32943 -9.32943 -9.32161 -7.36712 -7.36189 -7.36189 -7.10800 -7.10800 -7.10800 -7.10800 -7.10244 -7.10244 -7.10244 -7.10244 -7.10207 -7.10207 -7.10207 -7.10207 -7.08950 -7.08950 -7.08950 -7.08950 -7.08401 -7.08401 -7.08401 -7.08401 -7.08345 -7.08345 -7.08345 -7.08345 -7.08166 -7.07594 -7.07594 -6.69553 -6.69538 -6.69538 -6.69523 -6.68140 -6.68061 -6.68045 -6.68045 -6.68029 -6.63855 -3.24328 -3.24176 -3.24176 -3.23757 -3.23756 -0.90647 -0.74754 -0.72846 -0.72846 -0.72234 -0.71642 -0.70688 -0.70688 -0.70451 -0.69539 -0.67234 -0.55062 -0.48361 -0.48361 -0.44911 -0.39193 -0.39193 -0.36576 -0.36188 -0.36188 -0.35355 -0.34537 -0.34467 -0.30738 -0.29597 -0.29597 -0.28325 -0.28113 -0.28064 -0.28064 -0.27934 -0.27071 -0.27071 -0.22893 -0.22565 -0.22565 -0.22008 -0.21615 -0.20775 -0.20735 -0.20735 -0.20298 -0.19767 -0.19723 -0.19723 -0.19085 -0.19085 -0.17027 -0.16408 -0.13583 -0.13583 0.00943 0.07812 0.07812 0.08546 0.09903 0.13095 0.13095 0.14323 0.14430 0.15089 0.15702 0.16246 0.16246 0.17410 0.17436 0.18049 0.18714 0.18714 0.19289 0.19794 0.19898 0.20337 0.20337 0.20768 0.20919 0.21818 0.21818 0.22042 0.22042 0.22106 0.22179 0.22695 0.23127 0.23127 0.23677 0.24215 0.24617 0.25103 0.25435 0.25435 0.25919 0.26284 0.26381 0.26381 0.26853 0.27118 0.27118 0.28179 0.29169 0.29429 0.29429 0.30084 0.30792 0.30792 0.31443 0.31443 0.31562 0.31562 0.31677 0.32991 0.33123 0.33630 0.33630 0.35515 0.35715 0.35715 0.35857 0.36499 0.37770 0.38271 0.39749 0.40132 0.40132 0.40342 0.40901 0.40901 0.41328 0.41388 0.42349 0.42886 0.42893 0.43054 0.43054 0.43566 0.43566 0.43894 0.44462 0.45271 0.45398 0.45884 0.45884 0.46340 0.46340 0.46575 0.47030 0.47609 0.48601 0.48630 0.48846 0.48846 0.49483 0.49483 0.49527 0.49917 0.51095 0.51095 0.51141 0.51663 0.51802 0.52000 0.52000 0.53032 0.53032 0.53928 0.54042 0.54042 0.54239 0.54703 0.54703 0.55946 0.56390 0.56612 0.56612 0.56652 0.57098 0.57280 0.58833 0.61105 0.61105 0.61698 0.61698 0.61910 0.62908 0.63110 0.63430 0.64294 0.66340 0.66374 0.66434 0.66434 0.67531 0.67531 0.67591 0.68999 0.69016 0.69041 0.69041 0.69097 0.69097 0.69209 0.70478 0.70478 0.70724 0.71075 0.71899 0.72149 0.72824 0.72824 0.73738 0.73738 0.73986 0.74994 0.74994 0.75258 0.75945 0.76482 0.76992 0.77250 0.78818 0.79317 0.79317 0.81394 0.81394 0.81412 0.83751 0.84042 0.84462 0.84462 0.84677 0.84879 0.84919 0.85678 0.85678 0.86611 0.86611 0.87442 0.88356 0.90010 0.90010 0.90536 0.91732 0.91732 0.92118 0.92855 0.93154 0.93635 0.96496 0.97670 0.97670 0.98206 0.99315 1.00160 1.00289 1.00498 1.00498 1.01636 1.01977 1.01977 1.03851 1.03851 1.04420 1.07176 1.09593 1.10212 1.10212 1.10493 1.11936 1.12332 1.12332 1.12408 1.13242 1.13242 1.13553 1.13980 1.15897 1.16583 1.16826 1.16826 1.18098 1.18754 1.18754 1.19753 1.19753 1.21645 1.21913 1.22175 1.22175 1.22336 1.23123 1.23123 1.23852 1.24617 1.25955 1.26256 1.26626 1.26679 1.26814 1.26814 1.28602 1.28724 1.28947 1.28991 1.28991 1.29640 1.29782 1.29782 1.31120 1.31471 1.31471 1.32077 1.32257 1.32296 1.32895 1.33088 1.34042 1.34042 1.35134 1.35134 1.35294 1.35713 1.35713 1.36036 1.36134 1.36245 1.36245 1.36931 1.36931 1.38112 1.38415 1.38473 1.39095 1.39095 1.41080 1.41319 1.41425 1.41425 1.42236 1.42786 1.42786 1.43312 1.43312 1.43789 1.43889 1.44239 1.45630 1.45630 1.46005 1.46752 1.47242 1.47898 1.48250 1.48303 1.48303 1.48550 1.48550 1.50110 1.50174 1.50673 1.50673 1.52261 1.52297 1.52655 1.53031 1.53050 1.53050 1.53977 1.54036 1.54127 1.54127 1.54274 1.55265 1.55657 1.56240 1.56240 1.56975 1.57801 1.58305 1.58505 1.58505 1.59455 1.59455 1.59474 1.59646 1.60806 1.60806 1.61034 1.61179 1.61179 1.61886 1.63783 1.63783 1.64468 1.65130 1.65177 1.65702 1.66136 1.66136 1.67552 1.67552 1.67687 1.67971 1.71111 1.71111 1.71135 1.72071 1.72071 1.73023 1.73109 1.73871 1.74248 1.74248 1.75783 1.75979 1.76079 1.76830 1.77187 1.77187 1.79132 1.79848 1.81251 1.81251 1.82558 1.82558 1.83032 1.83418 1.83605 1.85756 1.85756 1.87047 1.87066 1.89335 1.89349 1.89349 1.89711 1.90269 1.90874 1.91346 1.92675 1.92675 1.94008 1.94034 1.94034 1.94468 1.94468 1.94874 1.94984 1.95565 1.95565 1.97772 1.98652 1.98820 1.98820 2.00305 2.01022 2.01022 2.01912 2.02188 2.02188 2.04877 2.05696 2.06158 2.06734 2.06734 2.07433 2.07543 2.07816 2.09558 2.09558 2.10231 2.10250 2.10925 2.11445 2.11445 2.12186 2.12186 2.12812 2.13021 2.13021 2.13272 2.13327 2.14305 2.14891 2.14891 2.17047 2.18234 2.18596 2.22366 2.22651 2.22651 2.24279 2.24279 2.25353 2.25615 2.26486 2.26503 2.26503 2.27615 2.31154 2.31154 2.31481 2.31481 2.31481 2.31889 2.32596 2.33569 2.33876 2.35886 2.36117 2.36117 2.36158 2.36264 2.36264 2.36587 2.39353 2.40969 2.40969 2.42659 2.42674 2.43300 2.43300 2.45916 2.48917 2.49503 2.49503 2.49956 2.51169 2.51169 2.53271 2.53723 2.54666 2.54666 2.56693 2.57036 2.58159 2.58159 2.59148 2.63093 2.63618 2.63618 2.65732 2.65815 2.65861 2.68095 2.68536 2.68543 2.68543 2.68998 2.71072 2.71072 2.71134 2.74237 2.74237 2.75218 2.75218 2.76615 2.82204 2.82204 2.84176 2.84946 2.87679 2.87727 2.89308 2.89308 2.89308 2.91039 2.92338 2.94013 2.98006 2.98997 2.98997 2.99660 3.00083 3.00222 3.00222 3.01130 3.01130 3.02998 3.02998 3.03568 3.04651 3.04651 3.05620 3.07622 3.07924 3.07924 3.08184 3.08937 3.10200 3.12547 3.13865 3.14956 3.14956 3.15973 3.17368 3.17368 3.17378 3.17756 3.19840 3.21842 3.23621 3.25222 3.25766 3.27022 3.27022 3.28632 3.28632 3.28815 3.28952 3.30156 3.30156 3.32639 3.34821 3.34821 3.36420 3.36557 3.38075 3.38075 3.38128 3.39381 3.40730 3.40730 3.41744 3.42625 3.43091 3.43315 3.43442 3.45601 3.45601 3.46703 3.46799 3.46799 3.47243 3.47346 3.49623 3.49623 3.50789 3.50789 3.51341 3.51842 3.51918 3.51918 3.52142 3.52508 3.52508 3.53579 3.54004 3.54419 3.55904 3.55972 3.56263 3.56263 3.56453 3.56453 3.56765 3.57370 3.58353 3.58353 3.59389 3.59516 3.59640 3.59640 3.61693 3.61905 3.61905 3.63476 3.63476 3.63518 3.64329 3.64333 3.64701 3.66042 3.66308 3.66308 3.66451 3.67094 3.68393 3.68718 3.70012 3.70225 3.70225 3.70397 3.70397 3.71075 3.71717 3.72314 3.72314 3.72316 3.72368 3.72692 3.72701 3.72874 3.73411 3.74031 3.74031 3.74038 3.74340 3.74340 3.74644 3.74738 3.75378 3.76081 3.76562 3.76562 3.76718 3.78155 3.78419 3.78419 3.78431 3.78764 3.79966 3.79966 3.81361 3.82046 3.82126 3.82126 3.82527 3.83349 3.83401 3.83401 3.83453 3.84964 3.84964 3.85588 3.87374 3.87374 3.87666 3.88682 3.88682 3.88769 3.90632 3.90693 3.90693 3.91343 3.91379 3.91379 3.92883 3.92976 3.93932 3.94001 3.95723 3.96328 3.96328 3.97877 3.97877 3.98641 3.99145 3.99912 4.00463 4.00463 4.01467 4.01467 4.02591 4.02591 4.04146 4.04209 4.04209 4.05166 4.05166 4.06334 4.07049 4.09024 4.09024 4.09118 4.09373 4.10501 4.10508 4.10508 4.10575 4.10575 4.11272 4.12155 4.12155 4.12701 4.12843 4.14253 4.14517 4.15669 4.15669 4.16273 4.17148 4.18367 4.18969 4.18969 4.19629 4.19876 4.20356 4.20356 4.20755 4.21207 4.22816 4.22857 4.23096 4.23096 4.23218 4.23218 4.23924 4.24668 4.24874 4.24874 4.24992 4.26248 4.26572 4.26572 4.26608 4.27458 4.27856 4.27856 4.27874 4.28237 4.29022 4.29785 4.31208 4.31208 4.32128 4.32128 4.32790 4.32997 4.33094 4.33687 4.35290 4.35290 4.35945 4.36684 4.37178 4.38161 4.38161 4.39238 4.39238 4.39931 4.41485 4.42080 4.42080 4.43269 4.43269 4.43563 4.43828 4.46022 4.48389 4.49235 4.49235 4.49466 4.50085 4.51164 4.51446 4.51446 4.52920 4.53604 4.54393 4.54393 4.54446 4.57812 4.57812 4.58809 4.58960 4.59590 4.59932 4.60847 4.60847 4.62137 4.62251 4.62251 4.62654 4.62886 4.63054 4.63054 4.64748 4.65483 4.65483 4.66742 4.66742 4.67257 4.68078 4.69335 4.71188 4.72626 4.72759 4.72759 4.73617 4.74605 4.74605 4.76803 4.77612 4.77612 4.79542 4.80366 4.81118 4.81677 4.81677 4.82856 4.83512 4.83512 4.83989 4.84950 4.84950 4.86582 4.86649 4.88895 4.88895 4.89029 4.89210 4.90874 4.90931 4.90956 4.92665 4.92665 4.92854 4.98010 4.99339 5.01222 5.01222 5.01700 5.01845 5.02976 5.05213 5.05748 5.05748 5.07780 5.07780 5.08340 5.10246 5.10986 5.11614 5.11614 5.12286 5.14270 5.15539 5.16209 5.16399 5.16399 5.17225 5.17225 5.17543 5.17589 5.18725 5.18725 5.20468 5.24920 5.25024 5.26953 5.26953 5.27740 5.30201 5.30201 5.30307 5.32182 5.32458 5.32458 5.34358 5.35324 5.35383 5.35732 5.37531 5.38116 5.39994 5.39994 5.41546 5.41554 5.41554 5.44278 5.44892 5.46524 5.46524 5.48362 5.48968 5.48968 5.49797 5.49797 5.51731 5.51731 5.52825 5.53382 5.55282 5.57107 5.57107 5.57807 5.57807 5.61836 5.61956 5.61956 5.62163 5.62163 5.63854 5.64072 5.65399 5.68226 5.68815 5.69357 5.69357 5.73001 5.76380 5.76380 5.76588 5.77829 5.78561 5.78561 5.80161 5.80952 5.81700 5.82130 5.82130 5.84364 5.84364 5.85900 5.85950 5.88686 5.88981 5.88981 5.89426 5.90699 5.93636 5.98627 5.98835 6.01783 6.01810 6.01810 6.03935 6.07029 6.07029 6.07742 6.07862 6.09794 6.12184 6.12184 6.17153 6.17153 6.17299 6.19396 6.20017 6.27124 6.27124 6.30934 6.30971 6.31539 6.31539 6.35357 6.36627 6.37057 6.37057 6.39092 6.39952 6.60128 6.60128 6.61357 6.65205 6.65205 6.65580 6.67327 6.72481 6.72822 6.72822 6.78365 6.78365 6.78994 6.87697 6.87697 6.95153 6.97047 7.01047 7.08662 7.41108 7.51304 7.52274 7.52274 7.59834 7.59834 7.63919 7.78212 7.81158 7.84421 9.09960 9.15420 9.20009 9.20009 9.27964 9.27964 9.28193 9.35285 9.37421 9.71623 10.40787 10.40787 10.46620 10.51329 10.59775 10.59775 10.63261 10.83888 10.83992 10.83992 10.85170 10.85311 10.86053 10.86053 10.86181 10.87279 10.87279 10.88101 10.88207 10.88564 10.88564 10.89136 10.89413 10.90618 10.91786 11.08599 11.10363 11.11613 11.11613 11.14660 11.14660 11.15555 11.15555 11.16285 11.21645 11.21645 11.23057 11.23498 11.24927 11.27993 11.28978 11.29695 11.29695 11.47911 11.57735 11.57735 11.58263 11.60910 11.60910 11.61885 11.62535 11.64719 15.37529 15.37529 15.87560 20.41952 20.50978 20.62386 20.62386 20.65279 20.66772 20.66772 20.73925 20.75552 20.81904 29.31249 29.35916 29.40593 29.40593 29.47676 29.47676 29.50281 29.54078 29.56430 32.71948 38.11789 38.11789 38.14583 38.16842 38.21190 38.21190 38.22769 41.84406 41.84911 41.85357 41.85357 41.85946 41.85946 41.86418 41.86451 41.86707 41.87137 41.87499 41.87499 41.87827 41.87827 41.88265 41.88265 41.88447 41.88611 41.99194 42.01928 42.01928 42.03354 42.04737 42.05061 42.05061 42.05886 42.07108 98.77447 98.81023 98.86312 98.86312 98.92671 98.92671 98.95539 98.99318 99.01801 103.32055 103.33785 103.51886 103.52669 103.52669 103.60078 103.60078 103.64567 103.68935 103.75527 104.30305 352.73055 526.22935 526.29939 526.37803 526.37803 526.48209 526.48209 526.52221 526.59890 526.627501978 .56915 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 Cl Cl Cl Cl Cl Cl Cl Cl Cl Kr -0.030941 0.105273 0.105273 0.105273 0.105273 0.221058 0.221058 0.221058 0.221058 0.217697 -0.307662 -0.307662 -0.318332 -0.318332 -0.271002 -0.318332 -0.318332 -0.307662 -0.307662 0.282901 -1.00000 0.000 0.000 0.000 0.000 0.000 0.000 446.829 0.000 446.829 -0.000 0.000 474.724 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 9.7947 9.7947 -221.2204 -221.2204 -200.9627 -0.0000 -0.0000 -0.0000 -6.7526 -6.7526 13.5051 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 270.0906 0.0000 0.0000 50.5148 0.0000 -0.0000 50.5148 -0.0000 -3424.9298 -3424.9298 -4376.7475 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -1149.6198 -1344.9767 -1344.9767 0.0000 0.0000 0.0000 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(A1)|(B1)|(A2)|(E)|(E)|(E)|(E)|(A1)|(B2)|(B2)|(A2)|(E)|(E)|(E)|(E)|(E)|(E)|(A1)|(B1)|(A1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A1)|(B1)|(A1)|(A1)|(E)|(E)|(E)|(E)|(A1)|(B2)|(B1)|(A1)|(A1)|(A1)|(E)|(E)|(E)|(E)|(A1)|(B2)|(B1)|(A1)|(A1)|(A1)|(A1)|(E)|(E)|(E)|(E)|(A1)|(B2)|(B1)|(A1) (A1)|(B2)|(E)|(E)|(A1)|(B1)|(E)|(E)|(A1)|(A1)|(A1)|(A1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A1)|(B1)|(E)|(E)|(A1)|(A1)|(A1)|(E)|(E)|(B2)|(E)|(E)|(A1)|(E)|(E)|(A2)|(B1)|(B2)|(E)|(E)|(A1)|(B1)|(E)|(E)|(A1)|(E)|(E)|(A2)|(B2)|(B1)|(E)|(E)|(A1)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B2)|(A1)|(A1)|(E)|(E)|(B1)|(A1)|(A1)|(E)|(E)|(B2)|(B1)|(A1)|(A1)|(E)|(E)|(B2)|(A1)|(E)|(E)|(B1)|(A1)|(A1)|(A1)|(A1)|(E)|(E)|(E)|(E)|(A1)|(E)|(E)|(B2)|(A1)|(B1)|(A1)|(E)|(E)|(B2)|(B1)|(A1)|(E)|(E)|(E)|(E)|(A2)|(E)|(E)|(B2)|(A1)|(B1)|(E)|(E)|(A2)|(E)|(E)|(A1)|(E)|(E)|(B1)|(B2)|(E)|(E) (A1)|(B2)|(E)|(E)|(A1)|(B1)|(E)|(E)|(A1)|(A1)|(A1)|(A1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A1)|(B1)|(E)|(E)|(A1)|(A1)|(A1)|(E)|(E)|(B2)|(E)|(E)|(A1)|(E)|(E)|(A2)|(B1)|(B2)|(E)|(E)|(A1)|(B1)|(E)|(E)|(A1)|(E)|(E)|(B2)|(A2)|(B1)|(E)|(E)|(A1)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B2)|(A1)|(A1)|(E)|(E)|(B1)|(A1)|(A1)|(E)|(E)|(B2)|(B1)|(A1)|(A1)|(E)|(E)|(B2)|(A1)|(E)|(E)|(B1)|(A1)|(A1)|(A1)|(E)|(E)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B2)|(B1)|(A1)|(A1)|(E)|(E)|(B2)|(B1)|(E)|(E)|(A1)|(E)|(E)|(A2)|(E)|(E)|(B2)|(A1)|(B1)|(E)|(E)|(A2)|(A1)|(E)|(E)|(E)|(E)|(B1)|(B2)|(E)|(E) 0 1-A1 -7145.2675612 4.176E-9 2.023E-6 -5.0203654,-5.0203654,10.0407308,0.,0.,0. C04V [C4(Cl1B1B1Kr1),2SGV(B2Cl2),2SGD(B2Cl2)] 0. 0. -3.8535159 -0.000000000 0.000000000 -0.000001632 0.000000058 -0.000000000 -0.000001144 -0.000000058 0.000000000 -0.000001144 -0.000000000 0.000000058 -0.000001144 -0.000000000 -0.000000058 -0.000001144 0.000003121 0.000003121 -0.000002247 -0.000003121 0.000003121 -0.000002247 0.000003121 -0.000003121 -0.000002247 -0.000003121 -0.000003121 -0.000002247 -0.000000000 -0.000000000 0.000002894 -0.000002639 0.000000000 0.000001292 -0.000000000 0.000002639 0.000001292 0.000003004 -0.000003004 0.000002055 0.000003004 0.000003004 0.000002055 0.000000000 0.000000000 -0.000002398 -0.000003004 0.000003004 0.000002055 -0.000003004 -0.000003004 0.000002055 0.000002639 -0.000000000 0.000001292 0.000000000 -0.000002639 0.000001292 -0.000000000 -0.000000000 0.000001310 510.9849999999999 AuxInfo=1/0/N:10,1,6,7,8,9,4,2,3,5,15,17,13,16,14,12,18,11,19,20/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:20B5B6B6B6B6B6B6B6B6B5ClClClClClClClClClKr/rB:s1;s1;s1s2s3;s1s2s3;s2s4;s3s4s6;s2s5s6;s3s5s7s8;s6s7s8s9;s3;s4;s7;s9;s10;s8;s6;s2;s5;s1;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-GALAXY029 SI091KUNI B10Cl9 para Kr ES64L-G16RevC.01 11 C4V[C4(ClBBKr),2SGV(B2Cl2),2SGD(B2Cl2)] 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 0 510.9849999999999 AuxInfo=1/0/N:10,1,6,7,8,9,4,2,3,5,15,17,13,16,14,12,18,11,19,20/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:20B5B6B6B6B6B6B6B6B6B5ClClClClClClClClClKr/rB:s1;s1;s1s2s3;s1s2s3;s2s4;s3s4s6;s2s5s6;s3s5s7s8;s6s7s8s9;s3;s4;s7;s9;s10;s8;s6;s2;s5;s1;/rC:;;;;;;;;;;;;;;;;;;;; B10Cl9 para Kr 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 18 4 5 7 9 11 6 7 12 8 9 19 7 8 10 17 9 10 13 9 10 16 10 14 15 1.6418 1.6418 1.6418 1.6418 2.0896 1.8817 1.8817 1.8234 1.8234 1.7938 1.8817 1.8817 1.8234 1.8234 1.7938 1.8234 1.8234 1.7938 1.8234 1.8234 1.7938 1.8581 1.8581 1.6856 1.7917 1.8581 1.6856 1.7917 1.8581 1.6856 1.7917 1.6856 1.7917 1.7787 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 18 5 8 18 6 18 18 18 7 9 11 5 9 11 7 11 11 11 6 7 12 3 7 12 6 12 12 12 8 9 19 3 9 19 8 19 19 19 7 10 17 8 10 17 8 17 17 17 6 10 13 9 10 13 9 13 13 13 9 10 16 6 10 16 9 16 16 16 8 10 14 7 10 14 8 14 14 14 9 15 8 15 15 15 108.2794 125.8603 125.8603 108.2794 125.8603 125.8603 107.9874 107.9874 120.9084 90.0 101.8033 130.5246 101.8033 130.5246 122.0371 122.0371 107.9874 107.9874 120.9084 90.0 101.8033 130.5246 101.8033 130.5246 122.0371 122.0371 107.9874 107.9874 120.9084 90.0 101.8033 130.5246 101.8033 130.5246 122.0371 122.0371 107.9874 107.9874 120.9084 90.0 101.8033 130.5246 101.8033 130.5246 122.0371 122.0371 102.722 111.2003 118.7296 102.722 111.2003 118.7296 90.0 131.537 131.537 120.8929 102.722 111.2003 118.7296 102.722 111.2003 118.7296 90.0 131.537 131.537 120.8929 102.722 111.2003 118.7296 102.722 111.2003 118.7296 90.0 131.537 131.537 120.8929 102.722 111.2003 118.7296 102.722 111.2003 118.7296 90.0 131.537 131.537 120.8929 102.4254 128.7873 102.4254 128.7873 128.7873 128.7873 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 18 18 18 4 4 4 6 6 6 18 18 18 1 1 1 5 5 5 18 18 18 1 1 1 4 4 4 18 18 18 5 5 5 9 9 9 11 11 11 4 4 4 7 7 7 11 11 11 1 1 1 5 5 5 11 11 11 1 1 1 4 4 4 11 11 11 1 1 1 3 3 3 12 12 12 1 1 1 2 2 2 12 12 12 1 1 1 3 3 3 19 19 19 1 1 1 2 2 2 19 19 19 2 2 2 8 8 8 17 17 17 4 4 4 7 7 7 17 17 17 2 2 4 4 17 17 4 4 4 6 6 6 13 13 13 3 3 4 4 13 13 2 2 2 6 6 6 16 16 16 2 2 5 5 16 16 3 3 5 5 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 18 6 8 18 7 9 11 7 9 11 6 7 12 6 7 12 8 9 19 8 9 19 3 7 12 3 7 12 3 7 12 3 9 19 3 9 19 3 9 19 7 10 17 7 10 17 7 10 17 9 10 16 9 10 16 9 10 16 2 6 12 2 6 12 2 6 12 2 8 19 2 8 19 2 8 19 6 10 13 6 10 13 6 10 13 8 10 14 8 10 14 8 10 14 8 10 17 8 10 17 8 10 17 9 10 13 9 10 13 9 10 13 6 10 16 6 10 16 6 10 16 7 10 14 7 10 14 7 10 14 3 9 13 3 9 13 3 9 13 5 9 16 5 9 16 5 9 16 9 15 9 15 9 15 5 8 14 5 8 14 5 8 14 8 15 8 15 8 15 3 7 14 3 7 14 3 7 14 7 15 7 15 7 15 6 15 6 15 6 15 -32.3902 32.3902 180.0 147.6098 -147.6098 0.0 32.3902 -32.3902 180.0 -147.6098 147.6098 0.0 32.3902 -32.3902 180.0 -147.6098 147.6098 0.0 -32.3902 32.3902 180.0 147.6098 -147.6098 0.0 0.0 58.1878 -148.7402 -58.1878 0.0 153.072 148.7402 -153.072 0.0 0.0 -58.1878 148.7402 58.1878 0.0 -153.072 -148.7402 153.072 0.0 18.7662 77.5349 -135.2578 -38.0252 20.7435 167.9509 165.9338 -135.2974 11.9099 -18.7662 -77.5349 135.2578 38.0252 -20.7435 -167.9509 -165.9338 135.2974 -11.9099 0.0 -58.1878 148.7402 58.1878 0.0 -153.072 -148.7402 153.072 0.0 0.0 58.1878 -148.7402 -58.1878 0.0 153.072 148.7402 -153.072 0.0 -18.7662 -77.5349 135.2578 38.0252 -20.7435 -167.9509 -165.9338 135.2974 -11.9099 18.7662 77.5349 -135.2578 -38.0252 20.7435 167.9509 165.9338 -135.2974 11.9099 -18.7662 -77.5349 135.2578 38.0252 -20.7435 -167.9509 -165.9338 135.2974 -11.9099 18.7662 77.5349 -135.2578 -38.0252 20.7435 167.9509 165.9338 -135.2974 11.9099 18.7662 77.5349 -135.2578 -38.0252 20.7435 167.9509 165.9338 -135.2974 11.9099 -18.7662 -77.5349 135.2578 38.0252 -20.7435 -167.9509 -165.9338 135.2974 -11.9099 0.0 58.5117 -149.1288 -58.5117 0.0 152.3595 149.1288 -152.3595 0.0 0.0 -58.5117 149.1288 58.5117 0.0 -152.3595 -149.1288 152.3595 0.0 -33.6038 146.3962 33.6038 -146.3962 180.0 0.0 0.0 58.5117 -149.1288 -58.5117 0.0 152.3595 149.1288 -152.3595 0.0 33.6038 -146.3962 -33.6038 146.3962 180.0 0.0 0.0 -58.5117 149.1288 58.5117 0.0 -152.3595 -149.1288 152.3595 0.0 33.6038 -146.3962 -33.6038 146.3962 180.0 0.0 -33.6038 146.3962 33.6038 -146.3962 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. 0.00699 0.00699 0.00748 0.00943 0.00949 0.00949 0.00969 0.01107 0.01107 0.01220 0.01229 0.01229 0.01293 0.01369 0.01369 0.01532 0.01532 0.01555 0.01601 0.01654 0.01654 0.01654 0.02105 0.02229 0.02229 0.02238 0.02362 0.03718 0.03964 0.04196 0.04586 0.04586 0.04994 0.05234 0.05234 0.06005 0.06673 0.06923 0.08088 0.08294 0.08294 0.09524 0.09524 0.10397 0.12152 0.20149 0.20149 0.20424 0.20424 0.20517 0.20559 0.20569 0.21293 0.21733 Angle between quadratic step and forces= 37.92 degrees. 1 2 0.00000363 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 3.10253 3.10253 3.10253 3.10253 3.94882 3.55596 3.55596 3.44576 3.44576 3.38984 3.55596 3.55596 3.44576 3.44576 3.38984 3.44576 3.44576 3.38984 3.44576 3.44576 3.38984 3.51123 3.51123 3.18524 3.38575 3.51123 3.18524 3.38575 3.51123 3.18524 3.38575 3.18524 3.38575 3.36117 1.88983 2.19668 2.19668 1.88983 2.19668 2.19668 1.88474 1.88474 2.11025 1.57080 1.77680 2.27808 1.77680 2.27808 2.12995 2.12995 1.88474 1.88474 2.11025 1.57080 1.77680 2.27808 1.77680 2.27808 2.12995 2.12995 1.88474 1.88474 2.11025 1.57080 1.77680 2.27808 1.77680 2.27808 2.12995 2.12995 1.88474 1.88474 2.11025 1.57080 1.77680 2.27808 1.77680 2.27808 2.12995 2.12995 1.79284 1.94081 2.07222 1.79284 1.94081 2.07222 1.57080 2.29575 2.29575 2.10998 1.79284 1.94081 2.07222 1.79284 1.94081 2.07222 1.57080 2.29575 2.29575 2.10998 1.79284 1.94081 2.07222 1.79284 1.94081 2.07222 1.57080 2.29575 2.29575 2.10998 1.79284 1.94081 2.07222 1.79284 1.94081 2.07222 1.57080 2.29575 2.29575 2.10998 1.78766 2.24776 1.78766 2.24776 2.24776 2.24776 -0.56532 0.56532 3.14159 2.57628 -2.57628 0.00000 0.56532 -0.56532 3.14159 -2.57628 2.57628 -0.00000 0.56532 -0.56532 3.14159 -2.57628 2.57628 -0.00000 -0.56532 0.56532 3.14159 2.57628 -2.57628 0.00000 0.00000 1.01557 -2.59601 -1.01557 0.00000 2.67161 2.59601 -2.67161 0.00000 0.00000 -1.01557 2.59601 1.01557 -0.00000 -2.67161 -2.59601 2.67161 0.00000 0.32753 1.35324 -2.36069 -0.66367 0.36204 2.93130 2.89609 -2.36138 0.20787 -0.32753 -1.35324 2.36069 0.66367 -0.36204 -2.93130 -2.89609 2.36138 -0.20787 0.00000 -1.01557 2.59601 1.01557 -0.00000 -2.67161 -2.59601 2.67161 -0.00000 0.00000 1.01557 -2.59601 -1.01557 0.00000 2.67161 2.59601 -2.67161 -0.00000 -0.32753 -1.35324 2.36069 0.66367 -0.36204 -2.93130 -2.89609 2.36138 -0.20787 0.32753 1.35324 -2.36069 -0.66367 0.36204 2.93130 2.89609 -2.36138 0.20787 -0.32753 -1.35324 2.36069 0.66367 -0.36204 -2.93130 -2.89609 2.36138 -0.20787 0.32753 1.35324 -2.36069 -0.66367 0.36204 2.93130 2.89609 -2.36138 0.20787 0.32753 1.35324 -2.36069 -0.66367 0.36204 2.93130 2.89609 -2.36138 0.20787 -0.32753 -1.35324 2.36069 0.66367 -0.36204 -2.93130 -2.89609 2.36138 -0.20787 0.00000 1.02122 -2.60279 -1.02122 0.00000 2.65917 2.60279 -2.65917 -0.00000 0.00000 -1.02122 2.60279 1.02122 0.00000 -2.65917 -2.60279 2.65917 -0.00000 -0.58650 2.55510 0.58650 -2.55510 3.14159 -0.00000 0.00000 1.02122 -2.60279 -1.02122 0.00000 2.65917 2.60279 -2.65917 0.00000 0.58650 -2.55510 -0.58650 2.55510 3.14159 -0.00000 0.00000 -1.02122 2.60279 1.02122 0.00000 -2.65917 -2.60279 2.65917 -0.00000 0.58650 -2.55510 -0.58650 2.55510 3.14159 -0.00000 -0.58650 2.55510 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-0.58650 2.55510 0.58650 -2.55510 -3.14159 0.00000 0.00000 1.02122 -2.60279 -1.02122 0.00000 2.65917 2.60279 -2.65917 0.00000 0.58650 -2.55510 -0.58650 2.55510 3.14159 0.00000 0.00000 -1.02122 2.60279 1.02122 0.00000 -2.65917 -2.60279 2.65917 0.00000 0.58650 -2.55510 -0.58650 2.55510 3.14159 0.00000 -0.58650 2.55510 0.58650 -2.55510 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000017 0.000004 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -4.087530e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 18 4 5 7 9 11 6 7 12 8 9 19 7 8 10 17 9 10 13 9 10 16 10 14 15 1.6418 1.6418 1.6418 1.6418 2.0896 1.8817 1.8817 1.8234 1.8234 1.7938 1.8817 1.8817 1.8234 1.8234 1.7938 1.8234 1.8234 1.7938 1.8234 1.8234 1.7938 1.8581 1.8581 1.6856 1.7917 1.8581 1.6856 1.7917 1.8581 1.6856 1.7917 1.6856 1.7917 1.7787 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 5 8 18 6 18 18 18 7 9 11 5 9 11 7 11 11 11 6 7 12 3 7 12 6 12 12 12 8 9 19 3 9 19 8 19 19 19 7 10 17 8 10 17 8 17 17 17 6 10 13 9 10 13 9 13 13 13 9 10 16 6 10 16 9 16 16 16 8 10 14 7 10 14 8 14 14 14 9 15 8 15 15 15 108.2794 125.8603 125.8603 108.2794 125.8603 125.8603 107.9874 107.9874 120.9084 90.0 101.8033 130.5246 101.8033 130.5246 122.0371 122.0371 107.9874 107.9874 120.9084 90.0 101.8033 130.5246 101.8033 130.5246 122.0371 122.0371 107.9874 107.9874 120.9084 90.0 101.8033 130.5246 101.8033 130.5246 122.0371 122.0371 107.9874 107.9874 120.9084 90.0 101.8033 130.5246 101.8033 130.5246 122.0371 122.0371 102.722 111.2003 118.7296 102.722 111.2003 118.7296 90.0 131.537 131.537 120.8929 102.722 111.2003 118.7296 102.722 111.2003 118.7296 90.0 131.537 131.537 120.8929 102.722 111.2003 118.7296 102.722 111.2003 118.7296 90.0 131.537 131.537 120.8929 102.722 111.2003 118.7296 102.722 111.2003 118.7296 90.0 131.537 131.537 120.8929 102.4254 128.7873 102.4254 128.7873 128.7873 128.7873 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 18 4 4 4 6 6 6 18 18 18 1 1 1 5 5 5 18 18 18 1 1 1 4 4 4 18 18 18 5 5 5 9 9 9 11 11 11 4 4 4 7 7 7 11 11 11 1 1 1 5 5 5 11 11 11 1 1 1 4 4 4 11 11 11 1 1 1 3 3 3 12 12 12 1 1 1 2 2 2 12 12 12 1 1 1 3 3 3 19 19 19 1 1 1 2 2 2 19 19 19 2 2 2 8 8 8 17 17 17 4 4 4 7 7 7 17 17 17 2 2 4 4 17 17 4 4 4 6 6 6 13 13 13 3 3 4 4 13 13 2 2 2 6 6 6 16 16 16 2 2 5 5 16 16 3 3 5 5 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 18 6 8 18 7 9 11 7 9 11 6 7 12 6 7 12 8 9 19 8 9 19 3 7 12 3 7 12 3 7 12 3 9 19 3 9 19 3 9 19 7 10 17 7 10 17 7 10 17 9 10 16 9 10 16 9 10 16 2 6 12 2 6 12 2 6 12 2 8 19 2 8 19 2 8 19 6 10 13 6 10 13 6 10 13 8 10 14 8 10 14 8 10 14 8 10 17 8 10 17 8 10 17 9 10 13 9 10 13 9 10 13 6 10 16 6 10 16 6 10 16 7 10 14 7 10 14 7 10 14 3 9 13 3 9 13 3 9 13 5 9 16 5 9 16 5 9 16 9 15 9 15 9 15 5 8 14 5 8 14 5 8 14 8 15 8 15 8 15 3 7 14 3 7 14 3 7 14 7 15 7 15 7 15 6 15 6 15 6 -32.3902 32.3902 180.0 147.6098 -147.6098 0.0 32.3902 -32.3902 180.0 -147.6098 147.6098 0.0 32.3902 -32.3902 180.0 -147.6098 147.6098 0.0 -32.3902 32.3902 180.0 147.6098 -147.6098 0.0 0.0 58.1878 -148.7402 -58.1878 0.0 153.072 148.7402 -153.072 0.0 0.0 -58.1878 148.7402 58.1878 0.0 -153.072 -148.7402 153.072 0.0 18.7662 77.5349 -135.2578 -38.0252 20.7435 167.9509 165.9338 -135.2974 11.9099 -18.7662 -77.5349 135.2578 38.0252 -20.7435 -167.9509 -165.9338 135.2974 -11.9099 0.0 -58.1878 148.7402 58.1878 0.0 -153.072 -148.7402 153.072 0.0 0.0 58.1878 -148.7402 -58.1878 0.0 153.072 148.7402 -153.072 0.0 -18.7662 -77.5349 135.2578 38.0252 -20.7435 -167.9509 -165.9338 135.2974 -11.9099 18.7662 77.5349 -135.2578 -38.0252 20.7435 167.9509 165.9338 -135.2974 11.9099 -18.7662 -77.5349 135.2578 38.0252 -20.7435 -167.9509 -165.9338 135.2974 -11.9099 18.7662 77.5349 -135.2578 -38.0252 20.7435 167.9509 165.9338 -135.2974 11.9099 18.7662 77.5349 -135.2578 -38.0252 20.7435 167.9509 165.9338 -135.2974 11.9099 -18.7662 -77.5349 135.2578 38.0252 -20.7435 -167.9509 -165.9338 135.2974 -11.9099 0.0 58.5117 -149.1288 -58.5117 0.0 152.3595 149.1288 -152.3595 0.0 0.0 -58.5117 149.1288 58.5117 0.0 -152.3595 -149.1288 152.3595 0.0 -33.6038 146.3962 33.6038 -146.3962 -180.0 0.0 0.0 58.5117 -149.1288 -58.5117 0.0 152.3595 149.1288 -152.3595 0.0 33.6038 -146.3962 -33.6038 146.3962 180.0 0.0 0.0 -58.5117 149.1288 58.5117 0.0 -152.3595 -149.1288 152.3595 0.0 33.6038 -146.3962 -33.6038 146.3962 180.0 0.0 -33.6038 146.3962 33.6038 -146.3962 -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) 521 298 393 393 A1 A2 B1 B2 408 247 317 317 A1 A2 B1 B2 1289 2208 1605 120 120 3546.0225532318 20 20 8 4.00e+00 60 F 0.000000 1.641791 0.000000 1.641791 2.661172 0.000000 1.641791 1.881733 1.881733 0.000000 1.641791 1.881733 1.881733 2.661172 0.000000 2.805220 1.823416 2.875670 1.823416 2.875670 0.000000 2.805220 2.875670 1.823416 1.823416 2.875670 1.858065 0.000000 2.805220 1.823416 2.875670 2.875670 1.823416 1.858065 2.627701 0.000000 2.805220 2.875670 1.823416 2.875670 1.823416 2.627701 1.858065 1.858065 0.000000 3.534402 2.896352 2.896352 2.896352 2.896352 1.685554 1.685554 1.685554 1.685554 0.000000 2.989794 4.367252 1.793824 3.338465 3.338465 4.591632 3.164310 4.591632 3.164310 4.431013 0.000000 2.989794 3.338465 3.338465 1.793824 4.367252 3.164310 3.164310 4.591632 4.591632 4.431013 4.212895 0.000000 4.310268 4.576403 3.110561 3.110561 4.576403 3.328277 1.791662 4.352563 3.328277 3.025267 3.650660 3.650660 0.000000 4.310268 4.576403 3.110561 4.576403 3.110561 4.352563 3.328277 3.328277 1.791662 3.025267 3.650660 6.209208 4.234178 0.000000 5.313058 4.550174 4.550174 4.550174 4.550174 3.124230 3.124230 3.124230 3.124230 1.778655 5.870787 5.870787 3.722728 3.722728 0.000000 4.310268 3.110561 4.576403 4.576403 3.110561 3.328277 4.352563 1.791662 3.328277 3.025267 6.209208 6.209208 5.988032 4.234178 3.722728 0.000000 4.310268 3.110561 4.576403 3.110561 4.576403 1.791662 3.328277 3.328277 4.352563 3.025267 6.209208 3.650660 4.234178 5.988032 3.722728 4.234178 0.000000 2.989794 1.793824 4.367252 3.338465 3.338465 3.164310 4.591632 3.164310 4.591632 4.431013 5.957933 4.212895 6.209208 6.209208 5.870787 3.650660 3.650660 0.000000 2.989794 3.338465 3.338465 4.367252 1.793824 4.591632 4.591632 3.164310 3.164310 4.431013 4.212895 5.957933 6.209208 3.650660 5.870787 3.650660 6.209208 4.212895 0.000000 2.089625 3.328892 3.328892 3.328892 3.328892 4.753329 4.753329 4.753329 4.753329 5.624027 3.790491 3.790491 5.991952 5.991952 7.402682 5.991952 5.991952 3.790491 3.790491 0.000000 B10Cl9Kr(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 0 510.9849999999999 AuxInfo=1/0/N:10,1,6,7,8,9,4,2,3,5,15,17,13,16,14,12,18,11,19,20/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:20B5B6B6B6B6B6B6B6B6B5ClClClClClClClClClKr/rB:s1;s1;s1s2s3;s1s2s3;s2s4;s3s4s6;s2s5s6;s3s5s7s8;s6s7s8s9;s3;s4;s7;s9;s10;s8;s6;s2;s5;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.1907715 0.1404621 0.1404621 (A1)|(B2)|(E)|(E)|(A1)|(B1)|(E)|(E)|(A1)|(A1)|(A1)|(A1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A1)|(B1)|(E)|(E)|(A1)|(A1)|(A1)|(E)|(E)|(B2)|(E)|(E)|(A1)|(E)|(E)|(A2)|(B1)|(B2)|(E)|(E)|(A1)|(B1)|(E)|(E)|(A1)|(E)|(E)|(B2)|(A2)|(B1)|(E)|(E)|(A1)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B2)|(A1)|(A1)|(E)|(E)|(B1)|(A1)|(A1)|(E)|(E)|(B2)|(B1)|(A1)|(A1)|(E)|(E)|(B2)|(A1)|(E)|(E)|(B1)|(A1)|(A1)|(A1)|(E)|(E)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B2)|(B1)|(A1)|(A1)|(E)|(E)|(B2)|(B1)|(E)|(E)|(A1)|(E)|(E)|(A2)|(E)|(E)|(B2)|(A1)|(B1)|(E)|(E)|(A2)|(A1)|(E)|(E)|(E)|(E)|(B1)|(B2)|(E)|(E) 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(A1)|(B1)|(A2)|(E)|(E)|(E)|(E)|(A1)|(B2)|(B2)|(A2)|(E)|(E)|(E)|(E)|(E)|(E)|(A1)|(B1)|(A1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A1)|(B1)|(A1)|(A1)|(E)|(E)|(E)|(E)|(A1)|(B2)|(B1)|(A1)|(A1)|(A1)|(E)|(E)|(E)|(E)|(A1)|(B2)|(B1)|(A1)|(A1)|(A1)|(A1)|(E)|(E)|(E)|(E)|(A1)|(B2)|(B1)|(A1) 2 -7145.26756119 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. CalDSu exits because no D1Ps are significant. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 5.20D-13 3.70D-09 XBig12= 3.02D+02 5.18D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 5.20D-13 3.70D-09 XBig12= 7.88D+01 1.27D+00. 27 vectors produced by pass 2 Test12= 5.20D-13 3.70D-09 XBig12= 4.23D+00 1.67D-01. 27 vectors produced by pass 3 Test12= 5.20D-13 3.70D-09 XBig12= 4.06D-01 7.37D-02. 27 vectors produced by pass 4 Test12= 5.20D-13 3.70D-09 XBig12= 1.39D-02 1.10D-02. 27 vectors produced by pass 5 Test12= 5.20D-13 3.70D-09 XBig12= 3.23D-04 2.65D-03. 27 vectors produced by pass 6 Test12= 5.20D-13 3.70D-09 XBig12= 3.44D-06 1.88D-04. 27 vectors produced by pass 7 Test12= 5.20D-13 3.70D-09 XBig12= 2.66D-08 1.38D-05. 22 vectors produced by pass 8 Test12= 5.20D-13 3.70D-09 XBig12= 3.33D-10 2.30D-06. 7 vectors produced by pass 9 Test12= 5.20D-13 3.70D-09 XBig12= 3.60D-12 2.86D-07. 3 vectors produced by pass 10 Test12= 5.20D-13 3.70D-09 XBig12= 3.51D-14 2.66D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 248 with 27 vectors. Isotropic polarizability for W= 0.000000 263.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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1.73109 1.73871 1.74248 1.74248 1.75783 1.75979 1.76079 1.76830 1.77187 1.77187 1.79132 1.79848 1.81251 1.81251 1.82558 1.82558 1.83032 1.83418 1.83605 1.85756 1.85756 1.87047 1.87066 1.89335 1.89349 1.89349 1.89711 1.90269 1.90874 1.91346 1.92675 1.92675 1.94008 1.94034 1.94034 1.94468 1.94468 1.94874 1.94984 1.95565 1.95565 1.97772 1.98652 1.98820 1.98820 2.00305 2.01022 2.01022 2.01912 2.02188 2.02188 2.04877 2.05696 2.06158 2.06734 2.06734 2.07433 2.07543 2.07816 2.09558 2.09558 2.10231 2.10250 2.10925 2.11445 2.11445 2.12186 2.12186 2.12812 2.13021 2.13021 2.13272 2.13327 2.14305 2.14891 2.14891 2.17047 2.18234 2.18596 2.22366 2.22651 2.22651 2.24279 2.24279 2.25353 2.25615 2.26486 2.26503 2.26503 2.27615 2.31154 2.31154 2.31481 2.31481 2.31481 2.31889 2.32596 2.33569 2.33876 2.35886 2.36117 2.36117 2.36158 2.36264 2.36264 2.36587 2.39353 2.40969 2.40969 2.42659 2.42674 2.43300 2.43300 2.45916 2.48917 2.49503 2.49503 2.49956 2.51169 2.51169 2.53271 2.53723 2.54666 2.54666 2.56693 2.57036 2.58159 2.58159 2.59148 2.63093 2.63618 2.63618 2.65732 2.65815 2.65861 2.68095 2.68536 2.68543 2.68543 2.68998 2.71072 2.71072 2.71134 2.74237 2.74237 2.75218 2.75218 2.76615 2.82204 2.82204 2.84176 2.84946 2.87679 2.87727 2.89308 2.89308 2.89308 2.91039 2.92338 2.94013 2.98006 2.98997 2.98997 2.99660 3.00083 3.00222 3.00222 3.01130 3.01130 3.02998 3.02998 3.03568 3.04651 3.04651 3.05620 3.07622 3.07924 3.07924 3.08184 3.08937 3.10200 3.12547 3.13865 3.14956 3.14956 3.15973 3.17368 3.17368 3.17378 3.17756 3.19840 3.21842 3.23621 3.25222 3.25766 3.27022 3.27022 3.28632 3.28632 3.28815 3.28952 3.30156 3.30156 3.32639 3.34821 3.34821 3.36420 3.36557 3.38075 3.38075 3.38128 3.39381 3.40730 3.40730 3.41744 3.42625 3.43091 3.43315 3.43442 3.45601 3.45601 3.46703 3.46799 3.46799 3.47243 3.47346 3.49623 3.49623 3.50789 3.50789 3.51341 3.51842 3.51918 3.51918 3.52142 3.52508 3.52508 3.53579 3.54004 3.54419 3.55904 3.55972 3.56263 3.56263 3.56453 3.56453 3.56765 3.57370 3.58353 3.58353 3.59389 3.59516 3.59640 3.59640 3.61693 3.61905 3.61905 3.63476 3.63476 3.63518 3.64329 3.64333 3.64701 3.66042 3.66308 3.66308 3.66451 3.67094 3.68393 3.68718 3.70012 3.70225 3.70225 3.70397 3.70397 3.71075 3.71717 3.72314 3.72314 3.72316 3.72368 3.72692 3.72701 3.72874 3.73411 3.74031 3.74031 3.74038 3.74340 3.74340 3.74644 3.74738 3.75378 3.76081 3.76562 3.76562 3.76718 3.78155 3.78419 3.78419 3.78431 3.78764 3.79966 3.79966 3.81361 3.82046 3.82126 3.82126 3.82527 3.83349 3.83401 3.83401 3.83453 3.84964 3.84964 3.85588 3.87374 3.87374 3.87666 3.88682 3.88682 3.88769 3.90632 3.90693 3.90693 3.91343 3.91379 3.91379 3.92883 3.92976 3.93932 3.94001 3.95723 3.96328 3.96328 3.97877 3.97877 3.98641 3.99145 3.99912 4.00463 4.00463 4.01467 4.01467 4.02591 4.02591 4.04146 4.04209 4.04209 4.05166 4.05166 4.06334 4.07049 4.09024 4.09024 4.09118 4.09373 4.10501 4.10508 4.10508 4.10575 4.10575 4.11272 4.12155 4.12155 4.12701 4.12843 4.14253 4.14517 4.15669 4.15669 4.16273 4.17148 4.18367 4.18969 4.18969 4.19629 4.19876 4.20356 4.20356 4.20755 4.21207 4.22816 4.22857 4.23096 4.23096 4.23218 4.23218 4.23924 4.24668 4.24874 4.24874 4.24992 4.26248 4.26572 4.26572 4.26608 4.27458 4.27856 4.27856 4.27874 4.28237 4.29022 4.29785 4.31208 4.31208 4.32128 4.32128 4.32790 4.32997 4.33094 4.33687 4.35290 4.35290 4.35945 4.36684 4.37178 4.38161 4.38161 4.39238 4.39238 4.39931 4.41485 4.42080 4.42080 4.43269 4.43269 4.43563 4.43828 4.46022 4.48389 4.49235 4.49235 4.49466 4.50085 4.51164 4.51446 4.51446 4.52920 4.53604 4.54393 4.54393 4.54446 4.57812 4.57812 4.58809 4.58960 4.59590 4.59932 4.60847 4.60847 4.62137 4.62251 4.62251 4.62654 4.62886 4.63054 4.63054 4.64748 4.65483 4.65483 4.66742 4.66742 4.67257 4.68078 4.69335 4.71188 4.72626 4.72759 4.72759 4.73617 4.74605 4.74605 4.76803 4.77612 4.77612 4.79542 4.80366 4.81118 4.81677 4.81677 4.82856 4.83512 4.83512 4.83989 4.84950 4.84950 4.86582 4.86649 4.88895 4.88895 4.89029 4.89210 4.90874 4.90931 4.90956 4.92665 4.92665 4.92854 4.98010 4.99339 5.01222 5.01222 5.01700 5.01845 5.02976 5.05213 5.05748 5.05748 5.07780 5.07780 5.08340 5.10246 5.10986 5.11614 5.11614 5.12286 5.14270 5.15539 5.16209 5.16399 5.16399 5.17225 5.17225 5.17543 5.17589 5.18725 5.18725 5.20468 5.24920 5.25024 5.26953 5.26953 5.27740 5.30201 5.30201 5.30307 5.32182 5.32458 5.32458 5.34358 5.35324 5.35383 5.35732 5.37531 5.38116 5.39994 5.39994 5.41546 5.41554 5.41554 5.44278 5.44892 5.46524 5.46524 5.48362 5.48968 5.48968 5.49797 5.49797 5.51731 5.51731 5.52825 5.53382 5.55282 5.57107 5.57107 5.57807 5.57807 5.61836 5.61956 5.61956 5.62163 5.62163 5.63854 5.64072 5.65399 5.68226 5.68815 5.69357 5.69357 5.73001 5.76380 5.76380 5.76588 5.77829 5.78561 5.78561 5.80161 5.80952 5.81700 5.82130 5.82130 5.84364 5.84364 5.85900 5.85950 5.88686 5.88981 5.88981 5.89426 5.90699 5.93636 5.98627 5.98835 6.01783 6.01810 6.01810 6.03935 6.07029 6.07029 6.07742 6.07862 6.09794 6.12184 6.12184 6.17153 6.17153 6.17299 6.19396 6.20017 6.27124 6.27124 6.30934 6.30971 6.31539 6.31539 6.35357 6.36627 6.37057 6.37057 6.39092 6.39952 6.60128 6.60128 6.61357 6.65205 6.65205 6.65580 6.67327 6.72481 6.72822 6.72822 6.78365 6.78365 6.78994 6.87697 6.87697 6.95153 6.97047 7.01047 7.08662 7.41108 7.51304 7.52274 7.52274 7.59834 7.59834 7.63919 7.78212 7.81158 7.84421 9.09960 9.15420 9.20009 9.20009 9.27964 9.27964 9.28193 9.35285 9.37421 9.71623 10.40787 10.40787 10.46620 10.51329 10.59775 10.59775 10.63261 10.83888 10.83992 10.83992 10.85170 10.85311 10.86053 10.86053 10.86181 10.87279 10.87279 10.88101 10.88207 10.88564 10.88564 10.89136 10.89413 10.90618 10.91786 11.08599 11.10363 11.11613 11.11613 11.14660 11.14660 11.15555 11.15555 11.16285 11.21645 11.21645 11.23057 11.23498 11.24927 11.27993 11.28978 11.29695 11.29695 11.47911 11.57735 11.57735 11.58263 11.60910 11.60910 11.61885 11.62535 11.64719 15.37529 15.37529 15.87560 20.41952 20.50978 20.62386 20.62386 20.65279 20.66772 20.66772 20.73925 20.75552 20.81904 29.31249 29.35916 29.40593 29.40593 29.47676 29.47676 29.50281 29.54078 29.56430 32.71948 38.11789 38.11789 38.14583 38.16842 38.21190 38.21190 38.22769 41.84406 41.84911 41.85357 41.85357 41.85946 41.85946 41.86418 41.86451 41.86707 41.87137 41.87499 41.87499 41.87827 41.87827 41.88265 41.88265 41.88447 41.88611 41.99194 42.01928 42.01928 42.03354 42.04737 42.05061 42.05061 42.05886 42.07108 98.77447 98.81023 98.86312 98.86312 98.92671 98.92671 98.95539 98.99318 99.01801 103.32055 103.33785 103.51886 103.52669 103.52669 103.60078 103.60078 103.64567 103.68935 103.75527 104.30305 352.73055 526.22935 526.29939 526.37803 526.37803 526.48209 526.48209 526.52221 526.59890 526.627501978 .56915 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 Cl Cl Cl Cl Cl Cl Cl Cl Cl Kr -0.030942 0.105273 0.105273 0.105273 0.105273 0.221058 0.221058 0.221058 0.221058 0.217697 -0.307662 -0.307662 -0.318332 -0.318332 -0.271002 -0.318332 -0.318332 -0.307662 -0.307662 0.282901 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B B B B B B B B B B Cl Cl Cl Cl Cl Cl Cl Cl Cl Kr -0.030942 0.105273 0.105273 0.105273 0.105273 0.221058 0.221058 0.221058 0.221058 0.217697 -0.307662 -0.307662 -0.318332 -0.318332 -0.271002 -0.318332 -0.318332 -0.307662 -0.307662 0.282901 -1.00000 257.038 -0.000 257.038 -0.000 0.000 277.208 440.233 0.000 440.233 0.000 -0.000 460.336 0.0054 0.0055 0.0090 2.7094 2.7094 5.1410 57.6410 57.6410 90.2371 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|E|E|B1|B2|A2|E|E|E|E|B2|A1|B1|A1|E|E|A1|E|E|A1|B1|B2|A1|E|E|A2|A2|A1|E|E|E|E|B1|E|E|B2|B1|B2|A1|E|E|E|E|A1|B1|B2|A1|E|E|E|E|A1|A1 57.6408 57.6408 90.2370 90.2370 96.5964 97.8866 99.8886 105.3860 105.3860 111.8731 111.8731 120.3059 121.0541 123.2842 129.9085 138.4701 138.4701 193.1053 274.8747 274.8747 299.6220 312.1906 318.2655 319.5134 420.1068 420.1068 425.5538 442.0789 465.2201 508.7026 508.7026 536.5886 536.5886 561.8774 582.1784 582.1784 584.4995 653.8038 676.6280 691.5320 742.8876 742.8876 847.7200 847.7200 896.5659 943.6234 967.0758 986.1189 1007.7157 1007.7157 1077.9743 1077.9743 1117.4458 1152.6458 45.1983 45.1983 33.4701 33.4701 34.7526 34.7684 33.3927 34.4061 34.4061 33.7778 33.7778 34.8380 42.6717 34.7502 40.8514 27.3484 27.3484 25.8206 26.3396 26.3396 29.3887 29.4769 30.2908 30.0326 11.6310 11.6310 11.3924 11.2461 14.6130 12.9700 12.9700 11.5095 11.5095 11.1419 11.8157 11.8157 11.0316 11.1175 11.1679 11.7529 11.8892 11.8892 11.2384 11.2384 11.4909 11.4797 11.4133 11.4266 11.2573 11.2573 11.1216 11.1216 11.1703 11.2317 0.0885 0.0885 0.1606 0.1606 0.1911 0.1963 0.1963 0.2251 0.2251 0.2491 0.2491 0.2971 0.3684 0.3112 0.4062 0.3090 0.3090 0.5673 1.1725 1.1725 1.5545 1.6927 1.8078 1.8064 1.2094 1.2094 1.2156 1.2950 1.8634 1.9775 1.9775 1.9525 1.9525 2.0725 2.3595 2.3595 2.2205 2.8000 3.0125 3.3115 3.8659 3.8659 4.7584 4.7584 5.4421 6.0225 6.2890 6.5467 6.7354 6.7354 7.6143 7.6143 8.2180 8.7920 1.3195 1.3195 0.0485 0.0485 0.0000 0.0000 0.0000 0.0003 0.0003 0.0211 0.0211 0.0000 0.3977 0.0000 0.0448 0.0258 0.0258 1.3322 0.0106 0.0106 0.7107 0.0000 0.0000 0.0204 0.1634 0.1634 0.0000 0.0000 76.7792 39.1781 39.1781 2.9708 2.9708 0.0000 10.9622 10.9622 0.0000 0.0000 0.0000 1.9042 0.8748 0.8748 110.0873 110.0873 6.9457 0.0000 0.0000 0.9475 165.0623 165.0623 79.9776 79.9776 35.4916 241.0081 -0.20 0.04 0.00 -0.17 0.04 -0.01 -0.17 0.04 0.01 -0.17 0.04 0.04 -0.17 0.04 -0.04 -0.05 0.01 0.04 -0.05 0.01 0.06 -0.05 0.01 -0.06 -0.05 0.01 -0.04 0.01 -0.00 0.00 -0.23 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(A1)|(E)|(E)|(A1)|(A1)|(E)|(E)|(B2)|(A1)|(A1)|(B1)|(E)|(E)|(B1)|(A1)|(B2)|(E)|(E)|(B2)|(A1)|(A2)|(E)|(E)|(B1)|(A1)|(E)|(E)|(E)|(E)|(B2)|(B1)|(A1)|(E)|(E)|(B2)|(A1)|(A1)|(B1)|(E)|(E)|(A2)|(B2)|(E)|(E)|(A2)|(E)|(E)|(A1)|(B1)|(E)|(E)|(A1)|(E)|(E)|(E)|(E)|(E)|(E)|(A1)|(B2)|(B1)|(E)|(E)|(A1)|(E)|(E)|(B1)|(A2)|(A1)|(B2)|(A1)|(E)|(E)|(A2)|(E)|(E)|(B2)|(B1)|(A1)|(A1)|(B2)|(E)|(E)|(E)|(E)|(A1)|(B1)|(B2)|(B1)|(E)|(E)|(E)|(E)|(B2)|(B1)|(A1)|(B2)|(B1)|(E)|(E)|(E)|(E)|(A2)|(A1)|(E)|(E)|(A2)|(A1)|(B2)|(E)|(E)|(E)|(E)|(A1)|(E)|(E)|(B1)|(E)|(E)|(B2)|(A2)|(E)|(E)|(A1)|(B1)|(A1)|(A2)|(E)|(E)|(E)|(E)|(B2)|(A1)|(A1)|(B1)|(B1)|(A1)|(B2)|(E)|(E)|(E)|(E)|(A1)|(A1)|(B1)|(E)|(E)|(E)|(E)|(B2)|(E)|(E)|(A2)|(B2)|(B1)|(A1)|(E)|(E)|(E)|(E)|(A1)|(E)|(E)|(A1)|(B2)|(A1)|(B1)|(A2)|(A1)|(E)|(E)|(E)|(E)|(A1)|(B2)|(A2)|(E)|(E)|(B2)|(B1)|(A1)|(E)|(E)|(E)|(E)|(A1)|(B1)|(E)|(E)|(A1)|(E)|(E)|(B1)|(A2)|(A1)|(B2)|(B1)|(E)|(E)|(B2)|(A2)|(B1)|(B2)|(E)|(E)|(A1)|(E)|(E)|(E)|(E)|(A1)|(B2)|(A1)|(E)|(E)|(B1)|(A2)|(E)|(E)|(A1)|(E)|(E)|(B1)|(B2)|(B1)|(A1)|(E)|(E)|(B2)|(E)|(E)|(E)|(E)|(B2)|(A1)|(E)|(E)|(A2)|(E)|(E)|(A2)|(B1)|(A1)|(B1)|(B2)|(A1)|(E)|(E)|(B1)|(B2)|(A1)|(E)|(E)|(A2)|(E)|(E)|(A1)|(E)|(E)|(B1)|(A2)|(B2)|(A1)|(B2)|(E)|(E)|(E)|(E)|(B1)|(E)|(E)|(B2)|(B1)|(E)|(E)|(E)|(E)|(A1)|(A1)|(B2)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A1)|(E)|(E)|(E)|(E)|(A2)|(B1)|(A1)|(E)|(E)|(B1)|(B1)|(A1)|(B2)|(A2)|(E)|(E)|(E)|(E)|(B1)|(A1)|(E)|(E)|(B2)|(A1)|(A2)|(B1)|(E)|(E)|(B2)|(A1)|(E)|(E)|(B1)|(A2)|(B2)|(E)|(E)|(B1)|(A1)|(A1)|(E)|(E)|(E)|(E)|(B1)|(B2)|(E)|(E)|(B2)|(E)|(E)|(A1)|(E)|(E)|(A2)|(A1)|(B1)|(A2)|(E)|(E)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A1)|(E)|(E)|(B2)|(B1)|(A1)|(E)|(E)|(A2)|(A1)|(B2)|(B1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(E)|(E)|(A1)|(A1)|(B1)|(E)|(E)|(A1)|(B2)|(B1)|(E)|(E)|(B2)|(B1)|(A1)|(A2)|(E)|(E)|(A1)|(E)|(E)|(E)|(E)|(B1)|(A2)|(E)|(E)|(B2)|(A1)|(E)|(E)|(A1)|(E)|(E)|(A2)|(E)|(E)|(B2)|(A1)|(B1)|(E)|(E)|(A2)|(B1)|(B2)|(E)|(E)|(B1)|(A1)|(B2)|(E)|(E)|(E)|(E)|(A1)|(E)|(E)|(A2)|(B1)|(B2)|(E)|(E)|(A1)|(B2)|(B1)|(B1)|(E)|(E)|(E)|(E)|(B2)|(A1)|(B2)|(E)|(E)|(A2)|(E)|(E)|(A1)|(E)|(E)|(A2)|(B2)|(B1)|(B1)|(B2)|(E)|(E)|(A1)|(E)|(E)|(B1)|(A1)|(E)|(E)|(B2)|(A1)|(E)|(E)|(B1)|(A2)|(E)|(E)|(A1)|(E)|(E)|(A2)|(B1)|(E)|(E)|(B2)|(A1)|(E)|(E)|(A1)|(A1)|(E)|(E)|(B2)|(A1)|(B1)|(A2)|(A1)|(E)|(E)|(B2)|(E)|(E)|(B1)|(E)|(E)|(E)|(E)|(A1)|(E)|(E)|(A1)|(A2)|(A1)|(B2)|(A1)|(E)|(E)|(B1)|(A2)|(A1)|(B2)|(E)|(E)|(B1)|(A1)|(E)|(E)|(E)|(E)|(E)|(E)|(A2)|(E)|(E)|(A1)|(A1)|(E)|(E)|(B1)|(A2)|(A1)|(B2)|(B2)|(E)|(E)|(B1)|(E)|(E)|(A1)|(B1)|(B2)|(A1)|(B2)|(B1)|(A1)|(E)|(E)|(E)|(E)|(B1)|(B2)|(E)|(E)|(B2)|(E)|(E)|(A1)|(A2)|(E)|(E)|(A1)|(B1)|(E)|(E)|(B2)|(A1)|(B1)|(B2)|(A2)|(E)|(E)|(A1)|(E)|(E)|(A2)|(B1)|(E)|(E)|(E)|(E)|(B1)|(B2)|(E)|(E)|(A1)|(E)|(E)|(B1)|(A1)|(B2)|(A2)|(A1)|(E)|(E)|(E)|(E)|(B1)|(A1)|(E)|(E)|(B1)|(B2)|(E)|(E)|(A1)|(E)|(E)|(E)|(E)|(B2)|(A2)|(B2)|(B1)|(A1)|(E)|(E)|(A2)|(B2)|(B1)|(A1)|(A2)|(E)|(E)|(E)|(E)|(A2)|(B2)|(E)|(E)|(B1)|(A1)|(B1)|(A2)|(A1)|(B2)|(E)|(E)|(B2)|(E)|(E)|(A1)|(A2)|(A1)|(B1)|(E)|(E)|(B2)|(A2)|(E)|(E)|(B1)|(A1)|(E)|(E)|(A2)|(A1)|(E)|(E)|(B2)|(A1)|(E)|(E)|(B1)|(E)|(E)|(B1)|(E)|(E)|(B2)|(E)|(E)|(A1)|(A2)|(E)|(E)|(B2)|(E)|(E)|(B1)|(A1)|(B1)|(B2)|(A2)|(E)|(E)|(E)|(E)|(A2)|(A1)|(A1)|(E)|(E)|(E)|(E)|(E)|(E)|(B1)|(E)|(E)|(E)|(E)|(B2)|(B1)|(E)|(E)|(A1)|(B2)|(A2)|(E)|(E)|(E)|(E)|(B2)|(E)|(E)|(A1)|(B1)|(B1)|(A1)|(E)|(E)|(A2)|(A1)|(B2)|(E)|(E)|(B2)|(A1)|(E)|(E)|(A1)|(A2)|(A1)|(B1)|(E)|(E)|(E)|(E)|(B2)|(B1)|(E)|(E)|(A1)|(B1)|(E)|(E)|(A2)|(A1)|(E)|(E)|(B2)|(B1)|(A2)|(B2)|(E)|(E)|(E)|(E)|(A1)|(B1)|(B2)|(A2)|(E)|(E)|(B2)|(A2)|(A1)|(E)|(E)|(E)|(E)|(B1)|(B2)|(E)|(E)|(E)|(E)|(A1)|(B1)|(A1)|(B2)|(E)|(E)|(A1)|(B1)|(A2)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A1)|(E)|(E)|(B1)|(A1)|(B2)|(A2)|(E)|(E)|(B1)|(E)|(E)|(B2)|(A1)|(E)|(E)|(B1)|(E)|(E)|(E)|(E)|(A1)|(A2)|(B2)|(B2)|(B1)|(E)|(E)|(B1)|(E)|(E)|(A1)|(E)|(E)|(A1)|(A2)|(B2)|(E)|(E)|(B1)|(E)|(E)|(A1)|(E)|(E)|(A1)|(B1)|(E)|(E)|(A2)|(B2)|(B1)|(B2)|(A1)|(E)|(E)|(A2)|(A2)|(A1)|(E)|(E)|(B2)|(B1)|(A1)|(B2)|(E)|(E)|(E)|(E)|(A1)|(A1)|(B1)|(E)|(E)|(A2)|(B2)|(B2)|(A1)|(E)|(E)|(E)|(E)|(B1)|(B1)|(E)|(E)|(A1)|(A1)|(A2)|(E)|(E)|(A2)|(E)|(E)|(A2)|(A1)|(E)|(E)|(A2)|(B1)|(A1)|(B2)|(B2)|(B1)|(E)|(E)|(A1)|(E)|(E)|(B2)|(B1)|(E)|(E)|(A1)|(E)|(E)|(E)|(E)|(E)|(E)|(B2)|(B1)|(A1)|(E)|(E)|(E)|(E)|(A1)|(E)|(E)|(E)|(E)|(A1)|(B1)|(A2)|(B1)|(B2)|(E)|(E)|(B2)|(E)|(E)|(B1)|(B2)|(E)|(E)|(A2)|(B2)|(B1)|(E)|(E)|(E)|(E)|(A1)|(A2)|(B2)|(E)|(E)|(A1)|(A2)|(A1)|(A2)|(B1)|(B2)|(E)|(E)|(B1)|(E)|(E)|(B1)|(B2)|(A1)|(E)|(E)|(E)|(E)|(B2)|(B1)|(A1)|(E)|(E)|(B2)|(B1)|(E)|(E)|(A1)|(A2)|(E)|(E)|(A1)|(A2)|(E)|(E)|(A1)|(E)|(E)|(B1)|(B2)|(A2)|(E)|(E)|(E)|(E)|(A1)|(E)|(E)|(A1)|(B2)|(A1)|(B1)|(A1)|(A1)|(E)|(E)|(E)|(E)|(A1)|(A1)|(B2)|(B1)|(A1)|(A1)|(E)|(E)|(E)|(E)|(A1)|(B2)|(B1)|(A1)|(E)|(E)|(B1)|(B2)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A1)|(B1)|(E)|(E)|(B2)|(E)|(E)|(B1)|(A2)|(E)|(E)|(B2)|(A1)|(A2)|(B1)|(B1)|(B2)|(E)|(E)|(E)|(E)|(E)|(E)|(A1)|(E)|(E)|(A1)|(A2)|(B2)|(A2)|(B1)|(E)|(E)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B2)|(A1)|(B1)|(E)|(E)|(A1)|(A1)|(A1)|(E)|(E)|(A1)|(E)|(E)|(A1)|(B2)|(B1)|(A1)|(A1)|(E)|(E)|(E)|(E)|(A1)|(B2)|(B1)|(A1)|(E)|(E)|(B1)|(B2)|(E)|(E)|(A1)|(B1)|(A2)|(E)|(E)|(E)|(E)|(A1)|(B2)|(B2)|(A2)|(E)|(E)|(E)|(E)|(E)|(E)|(A1)|(B1)|(A1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A1)|(B1)|(A1)|(A1)|(E)|(E)|(E)|(E)|(A1)|(B2)|(B1)|(A1)|(A1)|(A1)|(E)|(E)|(E)|(E)|(A1)|(B2)|(B1)|(A1)|(A1)|(A1)|(A1)|(E)|(E)|(E)|(E)|(A1)|(B2)|(B1)|(A1) (A1)|(B2)|(E)|(E)|(A1)|(B1)|(E)|(E)|(A1)|(A1)|(A1)|(A1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A1)|(B1)|(E)|(E)|(A1)|(A1)|(A1)|(E)|(E)|(B2)|(E)|(E)|(A1)|(E)|(E)|(A2)|(B1)|(B2)|(E)|(E)|(A1)|(B1)|(E)|(E)|(A1)|(E)|(E)|(B2)|(A2)|(B1)|(E)|(E)|(A1)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B2)|(A1)|(A1)|(E)|(E)|(B1)|(A1)|(A1)|(E)|(E)|(B2)|(B1)|(A1)|(A1)|(E)|(E)|(B2)|(A1)|(E)|(E)|(B1)|(A1)|(A1)|(A1)|(E)|(E)|(A1)|(E)|(E)|(A1)|(E)|(E)|(B2)|(B1)|(A1)|(A1)|(E)|(E)|(B2)|(B1)|(E)|(E)|(A1)|(E)|(E)|(A2)|(E)|(E)|(B2)|(A1)|(B1)|(E)|(E)|(A2)|(A1)|(E)|(E)|(E)|(E)|(B1)|(B2)|(E)|(E) 0 1-A1 -7145.2675612 2.678E-9 2.01E-6 0.058779 0.0809867 -7145.1865745 -7145.1856304 -7145.2604523 -5.0203678,-5.0203678,10.0407356,0.,0.,0. C04V [C4(Cl1B1B1Kr1),2SGV(B2Cl2),2SGD(B2Cl2)] 0. 0. -3.8535135 -0.1726766 0. 0. 0. -0.1726766 0. 0. 0. 0.9599092 0.8078452 0. 0.3397914 0. 0.0075693 0. 0.4401737 0. 0.1166132 0.8078452 0. -0.3397914 0. 0.0075693 0. -0.4401737 0. 0.1166132 0.0075693 0. 0. 0. 0.8078452 0.3397914 0. 0.4401737 0.1166132 0.0075693 0. 0. 0. 0.8078452 -0.3397914 0. -0.4401737 0.1166132 0.387664 0.4719485 -0.3054147 0.4719485 0.387664 -0.3054147 -0.312266 -0.312266 0.0455412 0.387664 -0.4719485 0.3054147 -0.4719485 0.387664 -0.3054147 0.312266 -0.312266 0.0455412 0.387664 -0.4719485 -0.3054147 -0.4719485 0.387664 0.3054147 -0.312266 0.312266 0.0455412 0.387664 0.4719485 0.3054147 0.4719485 0.387664 0.3054147 0.312266 0.312266 0.0455412 -0.1672227 0. 0. 0. -0.1672227 0. 0. 0. 1.0942528 -0.8170553 0. 0.2979861 0. -0.1456617 0. 0.3012569 0. -0.302646 -0.1456617 0. 0. 0. -0.8170553 -0.2979861 0. -0.3012569 -0.302646 -0.5093458 0.3507491 -0.2062001 0.3507491 -0.5093458 0.2062001 -0.2019186 0.2019186 -0.2653999 -0.5093458 -0.3507491 -0.2062001 -0.3507491 -0.5093458 -0.2062001 -0.2019186 -0.2019186 -0.2653999 -0.1493181 0. 0. 0. -0.1493181 0. 0. 0. -0.9970298 -0.5093458 0.3507491 0.2062001 0.3507491 -0.5093458 -0.2062001 0.2019186 -0.2019186 -0.2653999 -0.5093458 -0.3507491 0.2062001 -0.3507491 -0.5093458 0.2062001 0.2019186 0.2019186 -0.2653999 -0.8170553 0. -0.2979861 0. -0.1456617 0. -0.3012569 0. -0.302646 -0.1456617 0. 0. 0. -0.8170553 0.2979861 0. 0.3012569 -0.302646 0.2705494 0. 0. 0. 0.2705494 0. 0. 0. -0.4335661 257.0377508|0.|257.0377509|0.|0.|277.2083612 -0.000000000 0.000000000 -0.000001585 0.000000055 0.000000000 -0.000001167 -0.000000055 -0.000000000 -0.000001167 -0.000000000 0.000000055 -0.000001167 0.000000000 -0.000000055 -0.000001167 0.000003060 0.000003060 -0.000002235 -0.000003060 0.000003060 -0.000002235 0.000003060 -0.000003060 -0.000002235 -0.000003060 -0.000003060 -0.000002235 -0.000000000 -0.000000000 0.000002957 -0.000002629 -0.000000000 0.000001287 0.000000000 0.000002629 0.000001287 0.000003003 -0.000003003 0.000002052 0.000003003 0.000003003 0.000002052 0.000000000 -0.000000000 -0.000002401 -0.000003003 0.000003003 0.000002052 -0.000003003 -0.000003003 0.000002052 0.000002629 0.000000000 0.000001287 0.000000000 -0.000002629 0.000001287 -0.000000000 0.000000000 0.000001281 510.9849999999999 AuxInfo=1/0/N:10,1,6,7,8,9,4,2,3,5,15,17,13,16,14,12,18,11,19,20/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:20B5B6B6B6B6B6B6B6B6B5ClClClClClClClClClKr/rB:s1;s1;s1s2s3;s1s2s3;s2s4;s3s4s6;s2s5s6;s3s5s7s8;s6s7s8s9;s3;s4;s7;s9;s10;s8;s6;s2;s5;s1;/rC:;;;;;;;;;;;;;;;;;;;;