Gaussian 16 GINC-GATCHAN51 IROCA Ru2d ES64L-G16RevA.03 6-May-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 RB3LYP Gen FOpt # b3lyp/gen pseudo=read gfinput pop=nbo EmpiricalDispersion=GD3BJopt freq 634.3922000000001 0 1 AuxInfo=1/0/N:9;13;17;19;21;23;25;26;29;32;33;35;37;39;41;42;45;46;48;50;51;53;55;57;58;60;62;63;65;67;68;2;3;6;7;8;5;1;4;10;11;12;14;15;16;18;20;22;24;27;28;30;31;34;36;38;40;43;44;47;49;52;54;56;59;61;64;66/rA:68nRuCl0Cl0S0O0N0N0N0C0H0H0H0C0H0H0H0C0H0C0H0C0H0C0H0C0C0H0H0C0H0H0C0C0H0C0H0C0H0C0H0C0C0H0H0C0C0H0C0H0C0C0H0C0H0C0H0C0C0H0C0H0C0C0H0C0H0C0C0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3269,-.1684,-.0801;-2.7113,-.2169,-2.5133;-4.5519,-.9231,.52;-2.0743,-.7231,2.1003;-1.603,-2.1183,2.4322;-1.4663,-2.0532,-.1884;-.2739,.4196,-.4795;-2.5326,1.8965,-.0155;-.9616,.3429,3.0679;-.9303,-.0867,4.0779;-1.3037,1.3853,3.0746;.0094,.2869,2.5639;-3.611,-.4865,3.0392;-3.4196,-.8006,4.0739;-4.3501,-1.1263,2.5422;-3.9263,.5634,2.9777;-1.9548,-3.2064,.2968;-2.9785,-3.1651,.6687;-1.2184,-4.3896,.2706;-1.6615,-5.3027,.6709;.0646,-4.3803,-.2726;.666,-5.2914,-.3081;.571,-3.1772,-.7704;1.5745,-3.1178,-1.1939;-.216,-2.029,-.7162;.2417,-.7108,-1.2888;1.3369,-.6801,-1.392;-.2131,-.6203,-2.2857;-.4638,1.662,-1.2672;-.8891,1.3605,-2.2352;.4811,2.1988,-1.4383;-1.4752,2.5411,-.582;-1.3557,3.928,-.5313;-.4901,4.4047,-.9949;-2.3378,4.6864,.1111;-2.2618,5.7747,.1545;-3.4034,4.0168,.7103;-4.1881,4.555,1.2442;-3.4556,2.6273,.6313;-4.2566,2.0708,1.113;1.9407,1.1257,.5628;.5212,.6554,.772;-.0391,1.3954,1.3553;.4611,-.2658,1.3587;3.0431,.2343,.5099;2.9134,-1.1809,.7445;1.9386,-1.5886,1.0041;3.982,-2.024,.6643;3.8493,-3.0925,.8531;5.2969,-1.5421,.3481;6.4086,-2.3969,.2496;6.2696,-3.469,.4092;7.6739,-1.8884,-.0445;8.5275,-2.5663,-.1186;7.8575,-.5195,-.2412;8.8513,-.1257,-.4682;6.7752,.3735,-.1494;6.9356,1.7895,-.3376;7.9341,2.1739,-.5599;5.8739,2.6385,-.2381;6.0089,3.714,-.3771;4.5528,2.1507,.0496;3.4492,3.0108,.1703;3.598,4.0882,.0643;2.18,2.5021,.4252;1.3404,3.1926,.5339;4.3536,.7474,.2343;5.4722,-.1388,.1439; g16 /aplic/Gaussian/g16_a03/g16/l1.exe "/sgetmp/1391169.1.llarga3d.q/Gau-7785.inp" -scrdir="/sgetmp/1391169.1.llarga3d.q/" chk=/users/iroca/tfm/complexes/cis_mer-2b/down/b_svpd_cl/Ru2d_svpd_cl_opt.chk nproc=12 # b3lyp/gen pseudo=read gfinput pop=nbo EmpiricalDispersion=GD3BJ opt 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1,40=1/1,7 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=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 Ru2d Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 1 1 1 1 1 1 4 4 4 6 6 7 7 7 8 8 9 9 9 13 13 13 17 17 19 19 21 21 23 23 25 26 26 29 29 29 32 33 33 35 35 37 37 39 41 41 41 42 42 45 45 46 46 48 48 50 50 51 51 53 53 55 55 57 57 58 58 60 60 62 62 63 63 65 67 2 3 4 6 7 8 5 9 13 17 25 26 29 42 32 39 10 11 12 14 15 16 18 19 20 21 22 23 24 25 26 27 28 30 31 32 33 34 35 36 37 38 39 40 42 45 65 43 44 46 67 47 48 49 50 51 68 52 53 54 55 56 57 58 68 59 60 61 62 63 67 64 65 66 68 2.4638 2.4249 2.264 2.0749 2.1725 2.0761 1.5096 1.8196 1.8162 1.3431 1.3573 1.4828 1.4832 1.5014 1.3618 1.3433 1.098 1.097 1.0954 1.0982 1.0967 1.0979 1.0899 1.3939 1.0911 1.3932 1.0923 1.397 1.0908 1.3931 1.5083 1.1005 1.0995 1.0995 1.1002 1.5051 1.3929 1.0915 1.3973 1.0918 1.3938 1.0911 1.3927 1.0878 1.51 1.4187 1.4038 1.0962 1.0939 1.4404 1.4341 1.0881 1.3635 1.0931 1.4357 1.4057 1.4289 1.0928 1.395 1.0925 1.3952 1.0928 1.406 1.4374 1.4305 1.0929 1.363 1.0929 1.4374 1.4044 1.4293 1.0928 1.3909 1.0924 1.4299 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 2 2 2 2 2 3 3 3 4 4 4 6 6 7 1 1 1 5 5 9 1 1 17 1 1 1 26 26 29 1 1 32 4 4 4 10 10 11 4 4 4 14 14 15 6 6 18 17 17 20 19 19 22 21 21 24 6 6 23 7 7 7 25 25 27 7 7 7 30 30 31 8 8 29 32 32 34 33 33 36 35 35 38 8 8 37 42 42 45 7 7 7 41 41 43 41 41 46 45 45 47 46 46 49 48 48 51 50 50 52 51 51 54 53 53 56 55 55 58 57 57 59 58 58 61 60 60 63 62 62 64 41 41 63 45 45 62 50 50 57 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 19 19 19 21 21 21 23 23 23 25 25 25 26 26 26 26 26 26 29 29 29 29 29 29 32 32 32 33 33 33 35 35 35 37 37 37 39 39 39 41 41 41 42 42 42 42 42 42 45 45 45 46 46 46 48 48 48 50 50 50 51 51 51 53 53 53 55 55 55 57 57 57 58 58 58 60 60 60 62 62 62 63 63 63 65 65 65 67 67 67 68 68 68 3 4 6 7 8 4 6 8 6 7 8 7 8 8 5 9 13 9 13 13 17 25 25 26 29 42 29 42 42 32 39 39 10 11 12 11 12 12 14 15 16 15 16 16 18 19 19 20 21 21 22 23 23 24 25 25 23 26 26 25 27 28 27 28 28 30 31 32 31 32 32 29 33 33 34 35 35 36 37 37 38 39 39 37 40 40 45 65 65 41 43 44 43 44 44 46 67 67 47 48 48 49 50 50 51 68 68 52 53 53 54 55 55 56 57 57 58 68 68 59 60 60 61 62 62 63 67 67 64 65 65 63 66 66 62 68 68 57 67 67 95.4564 164.5096 89.7317 88.3517 91.9963 77.7455 96.3582 102.1769 77.3731 97.9301 102.9906 81.0446 161.1276 80.2223 118.2293 115.9004 111.8126 103.5097 105.721 99.5632 127.6079 112.714 119.3969 102.8612 101.7314 112.936 113.1563 112.9885 112.2684 112.3891 128.6209 118.4462 106.1017 111.6672 105.5093 112.031 112.2017 109.1351 107.5976 105.0656 109.7954 112.1831 112.1097 109.8108 115.6164 121.9915 122.3346 119.2664 119.2224 121.5104 120.938 118.5883 120.4735 121.2476 119.4137 119.337 121.3861 116.2797 122.2831 110.7041 112.0827 106.7533 111.2248 106.8972 108.9252 106.7051 112.4143 109.4832 109.2145 107.5209 111.2822 115.7639 121.5176 122.7169 119.1699 119.7913 121.0386 120.6876 118.3088 120.9968 121.547 118.9184 119.5325 122.9782 116.1584 120.8583 122.6838 118.6322 118.6822 115.549 106.192 106.5991 110.1222 112.8473 104.7779 122.7743 119.5033 117.7145 119.1885 121.8315 118.9762 119.943 121.548 118.506 122.3899 118.2547 119.3512 119.0594 120.6969 120.2435 119.7915 120.4396 119.7686 120.1631 120.8442 118.9926 122.0861 119.1499 118.7638 118.3649 121.1424 120.4923 120.496 121.273 118.2309 122.1141 119.1521 118.7301 119.2433 120.5849 120.1716 122.1466 118.6168 119.2329 120.2265 120.3487 119.4248 119.5164 120.2464 120.2372 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A141 A142 3 3 1 1 7 7 2 2 -1 -2 183.808 estimate D2E/DX2|estimate D2E/DX2 182.5899 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 2 2 2 3 3 3 6 6 6 7 7 7 8 8 8 2 2 3 3 4 4 7 7 8 8 2 2 2 4 4 4 6 6 6 8 8 8 2 2 3 3 4 4 6 6 7 7 1 1 1 5 5 5 13 13 13 1 1 1 5 5 5 9 9 9 1 1 25 25 1 1 17 17 1 1 1 29 29 29 42 42 42 1 1 1 26 26 26 42 42 42 1 1 1 26 26 26 29 29 29 1 1 39 39 1 1 32 32 6 6 18 18 17 17 20 20 19 19 22 22 21 21 24 24 6 6 6 23 23 23 7 7 30 30 31 31 8 8 29 29 32 32 34 34 33 33 36 36 35 35 38 38 45 45 45 65 65 65 42 42 65 65 42 42 45 45 41 41 67 67 41 41 46 46 45 45 47 47 46 46 49 49 48 48 68 68 48 48 51 51 50 50 52 52 51 51 54 54 53 53 56 56 55 55 68 68 55 55 58 58 57 57 59 59 58 58 61 61 60 60 67 67 60 60 63 63 62 62 64 64 45 45 62 62 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 17 17 17 17 19 19 19 19 21 21 21 21 23 23 23 23 25 25 25 25 25 25 29 29 29 29 29 29 32 32 32 32 33 33 33 33 35 35 35 35 37 37 37 37 41 41 41 41 41 41 41 41 41 41 41 41 41 41 45 45 45 45 45 45 45 45 46 46 46 46 48 48 48 48 50 50 50 50 50 50 50 50 51 51 51 51 53 53 53 53 55 55 55 55 57 57 57 57 57 57 57 57 58 58 58 58 60 60 60 60 62 62 62 62 62 62 62 62 63 63 63 63 67 67 67 67 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 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 13 13 13 13 13 13 13 13 13 17 17 17 17 25 25 25 25 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 42 42 42 42 42 42 42 42 42 32 32 32 32 39 39 39 39 19 19 19 19 21 21 21 21 23 23 23 23 25 25 25 25 26 26 26 26 26 26 32 32 32 32 32 32 33 33 33 33 35 35 35 35 37 37 37 37 39 39 39 39 42 42 42 42 42 42 45 45 45 45 65 65 65 65 46 46 46 46 67 67 67 67 48 48 48 48 50 50 50 50 51 51 51 51 68 68 68 68 53 53 53 53 55 55 55 55 57 57 57 57 58 58 58 58 68 68 68 68 60 60 60 60 62 62 62 62 63 63 63 63 67 67 67 67 65 65 65 65 68 68 68 68 5 9 13 5 9 13 5 9 13 5 9 13 5 9 13 17 25 17 25 17 25 17 25 17 25 26 29 42 26 29 42 26 29 42 26 29 42 32 39 32 39 32 39 32 39 32 39 10 11 12 10 11 12 10 11 12 14 15 16 14 15 16 14 15 16 18 19 18 19 23 26 23 26 25 27 28 25 27 28 25 27 28 30 31 32 30 31 32 30 31 32 41 43 44 41 43 44 41 43 44 29 33 29 33 37 40 37 40 20 21 20 21 22 23 22 23 24 25 24 25 6 26 6 26 7 27 28 7 27 28 8 33 8 33 8 33 34 35 34 35 36 37 36 37 38 39 38 39 8 40 8 40 7 43 44 7 43 44 46 67 46 67 63 66 63 66 47 48 47 48 62 68 62 68 49 50 49 50 51 68 51 68 52 53 52 53 57 67 57 67 54 55 54 55 56 57 56 57 58 68 58 68 59 60 59 60 50 67 50 67 61 62 61 62 63 67 63 67 64 65 64 65 45 68 45 68 41 66 41 66 50 57 50 57 27.7815 151.5225 -95.3192 92.9856 -143.2733 -30.115 -6.4996 117.2414 -129.6003 -85.4143 38.3267 151.485 -167.1446 -43.4035 69.7548 -111.1571 75.04 -15.6969 170.5003 60.1908 -113.612 160.4693 -13.3335 153.4492 -20.3536 -59.587 57.76 178.2993 106.1964 -136.4566 -15.9174 30.4012 147.7482 -91.7126 -151.8979 -34.5509 85.9884 -71.4745 117.2309 -167.4934 21.212 112.4725 -58.8221 23.5443 -147.7504 16.5075 -154.7871 -178.0658 59.6044 -58.8392 -46.9604 -169.2901 72.2662 61.8883 -60.4415 -178.8851 178.4449 58.7369 -59.2913 48.5086 -71.1994 170.7724 -58.561 -178.2689 63.7028 8.94 -173.7576 -177.623 -0.3205 174.6155 -7.9262 0.2486 177.7069 -42.5536 -167.3735 73.4399 -151.4878 83.6923 -35.4943 79.5247 -45.2952 -164.4818 -68.9837 171.3155 47.0938 40.6543 -79.0465 156.7318 170.0103 50.3094 -73.9122 -177.4404 -55.0377 56.2911 66.3235 -171.2738 -59.945 -63.1194 59.2833 170.6121 6.5495 -173.9112 178.8204 -1.6402 173.0495 -6.1327 2.2077 -176.9745 -179.586 0.0933 -2.465 177.2143 -179.9539 0.2034 -0.2821 179.8752 179.2418 -0.2703 -0.6016 179.8862 0.0477 -177.2564 -179.4739 3.222 36.3578 161.663 -79.5463 -146.2087 -20.9036 97.8871 -38.6644 141.8024 76.8939 -102.6393 -163.5453 16.9215 179.7671 -0.0948 -0.726 179.4121 -179.6424 1.2971 0.4983 -178.5621 178.6782 -0.7821 -0.3792 -179.8395 -1.0005 178.1445 179.5281 -1.3269 -93.6886 146.0255 29.3361 86.8073 -33.4787 -150.1681 -4.486 176.5628 175.0179 -3.9333 -177.0658 3.6293 3.4099 -175.895 -1.9547 178.757 177.0142 -2.2741 1.6599 -178.4454 -177.344 2.5507 179.7023 0.3452 0.4126 -178.9445 -179.4386 1.3121 1.1953 -178.0541 0.6011 -179.2517 179.8425 -0.0103 178.9187 -0.9826 -0.3541 179.7446 -179.9404 0.2344 0.2086 -179.6166 179.7979 -0.0867 -0.0274 -179.912 179.5472 -0.2789 -0.3388 179.8351 0.0754 -179.6907 179.9021 0.136 0.496 -179.6027 -179.3359 0.5653 179.6206 -0.4227 -0.1405 179.8162 179.2982 0.0073 -0.7442 179.9649 -1.3524 178.8154 177.9413 -1.8908 -179.4181 0.6862 1.2669 -178.6288 -0.4608 178.8399 179.7086 -0.9907 -0.9657 179.1337 178.9298 -0.9707 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 Berny optimization. local minimum Step number 17 out of a maximum of 408 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00146 0.00262 0.00269 0.00380 0.00493 0.00679 0.00816 0.00982 0.01074 0.01135 0.01191 0.01241 0.01512 0.01621 0.01631 0.01651 0.01678 0.01718 0.01740 0.01751 0.01784 0.01849 0.01889 0.01973 0.02014 0.02025 0.02036 0.02058 0.02073 0.02086 0.02109 0.02118 0.02141 0.02147 0.02149 0.02154 0.02155 0.02157 0.02159 0.02161 0.02175 0.02184 0.02188 0.02221 0.02240 0.02252 0.02271 0.02321 0.02328 0.03039 0.03585 0.03682 0.03799 0.04682 0.05157 0.05478 0.05563 0.05710 0.05801 0.05951 0.05993 0.06096 0.06162 0.06722 0.08001 0.08406 0.09014 0.09149 0.09389 0.09709 0.09893 0.10124 0.10567 0.10927 0.11362 0.11755 0.12620 0.13654 0.13714 0.13806 0.14947 0.15538 0.15649 0.15840 0.15979 0.15985 0.15995 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16006 0.16014 0.16051 0.16056 0.16212 0.16526 0.17678 0.19327 0.21910 0.21948 0.21998 0.22015 0.22130 0.22390 0.22582 0.22619 0.22652 0.22702 0.23534 0.24020 0.24370 0.24431 0.24456 0.24566 0.24708 0.24945 0.25029 0.25148 0.26256 0.28050 0.29413 0.29981 0.30375 0.31218 0.31962 0.32385 0.32813 0.33132 0.33580 0.33747 0.33799 0.33899 0.33939 0.34024 0.34026 0.34091 0.34152 0.34458 0.34484 0.34484 0.34489 0.34491 0.34494 0.34513 0.34530 0.34549 0.34601 0.34636 0.34684 0.34690 0.34703 0.34802 0.34835 0.35056 0.35084 0.35291 0.35584 0.36186 0.37937 0.38969 0.39372 0.39622 0.39797 0.40222 0.40453 0.42209 0.42254 0.42427 0.42917 0.42977 0.43693 0.44222 0.44659 0.44873 0.45249 0.46207 0.46351 0.46423 0.46507 0.46754 0.46860 0.47685 0.48649 0.50668 0.50941 0.54915 0.54947 0.63121 0.72967 -6.76446065e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 4.65769 4.61353 4.26809 3.89801 4.08696 3.90618 2.87353 3.44643 3.43075 2.53367 2.55924 2.81532 2.81524 2.85548 2.56805 2.53534 2.07480 2.07392 2.07162 2.07468 2.07006 2.06878 2.06407 2.63190 2.06168 2.63701 2.06390 2.63848 2.06081 2.63371 2.85560 2.07627 2.07807 2.07781 2.07745 2.85420 2.63324 2.06274 2.64156 2.06381 2.63621 2.06188 2.63396 2.06524 2.84863 2.68369 2.65011 2.07652 2.06267 2.72537 2.70824 2.05991 2.57740 2.06529 2.71266 2.65728 2.70003 2.06515 2.63593 2.06448 2.63717 2.06511 2.65652 2.71686 2.70295 2.06524 2.57569 2.06515 2.71690 2.65319 2.70257 2.06480 2.63046 2.06459 2.70124 1.52329 3.02157 1.50640 1.53329 1.52621 1.54308 1.73202 1.66206 1.55504 1.68775 1.71542 1.45386 2.86124 1.42574 2.05956 1.99155 2.01724 1.84531 1.79805 1.70910 2.22871 1.95707 2.09699 1.78888 1.77735 2.02377 1.97806 1.97972 1.90640 1.95783 2.23250 2.09270 1.87904 1.90704 1.87148 1.95105 1.92969 1.92316 1.84458 1.85269 1.92469 1.93245 1.99537 1.90805 2.01087 2.12620 2.14596 2.08950 2.07320 2.12049 2.10666 2.07688 2.09962 2.11454 2.08297 2.08568 2.10902 2.03669 2.13341 1.97037 1.95564 1.85581 1.93676 1.84178 1.89655 1.87117 1.95420 1.93339 1.90268 1.85381 1.94406 2.02751 2.10937 2.14346 2.08568 2.08511 2.11226 2.10101 2.07451 2.10761 2.11944 2.07527 2.08848 2.12807 2.00715 2.14773 2.10339 2.10338 2.07642 2.02270 1.83878 1.87765 1.91534 1.93358 1.86769 2.14035 2.08225 2.06058 2.08934 2.11799 2.07569 2.08972 2.12521 2.06823 2.13640 2.06533 2.08140 2.07744 2.10708 2.09866 2.09071 2.10249 2.08999 2.09740 2.10840 2.07739 2.13135 2.07954 2.07229 2.06571 2.11498 2.10250 2.10294 2.11657 2.06367 2.13065 2.07857 2.07393 2.08181 2.10420 2.09717 2.12902 2.07732 2.07675 2.09855 2.09959 2.08504 2.08743 2.09690 2.09886 3.05658 3.09157 1.57434 -2.52626 -0.56389 2.46791 -1.63269 0.32968 0.73536 2.91795 -1.40287 -0.71581 1.46678 -2.85404 -2.15627 0.02632 1.98869 -1.79505 1.37796 -0.28300 2.89002 1.25716 -1.85301 2.94760 -0.16257 -2.97023 0.20279 -1.07099 0.97887 3.04603 1.98035 -2.25297 -0.18582 0.43933 2.48920 -1.72683 -2.60219 -0.55232 1.51483 -1.28104 1.84130 -2.80000 0.32234 1.92718 -1.23366 -0.10845 3.01389 0.25833 -2.90252 -3.09705 1.06391 -1.02028 -0.80486 -2.92709 1.27190 1.04506 -1.07716 3.12183 3.12105 1.06781 -0.99709 0.84925 -1.20399 3.01430 -1.04000 -3.09324 1.12504 0.08942 -3.07016 -3.08584 0.03776 3.06063 -0.17563 -0.05220 2.99472 -0.64930 -2.85134 1.36213 -2.55045 1.53070 -0.53901 1.54585 -0.65619 -2.72590 -1.25493 2.94222 0.76056 0.65338 -1.43266 2.66887 2.87909 0.79306 -1.38860 2.90816 -1.25428 0.73377 0.84448 2.96522 -1.32992 -1.38030 0.74044 2.72849 0.11944 -3.10082 -3.00463 0.05829 3.12063 -0.04378 -0.04153 3.07725 3.14116 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2.06571 2.11497 2.10250 2.10294 2.11657 2.06367 2.13064 2.07858 2.07393 2.08182 2.10420 2.09717 2.12903 2.07731 2.07675 2.09855 2.09961 2.08502 2.08742 2.09690 2.09886 3.05655 3.09161 1.57564 -2.52497 -0.56261 2.46781 -1.63281 0.32956 0.73532 2.91789 -1.40293 -0.71589 1.46668 -2.85414 -2.15635 0.02622 1.98859 -1.79511 1.37789 -0.28302 2.88999 1.25715 -1.85304 2.94760 -0.16259 -2.97010 0.20290 -1.07116 0.97871 3.04595 1.98044 -2.25287 -0.18564 0.43938 2.48925 -1.72670 -2.60211 -0.55224 1.51499 -1.28115 1.84120 -2.80007 0.32228 1.92711 -1.23373 -0.10867 3.01368 0.25824 -2.90260 -3.09700 1.06388 -1.02029 -0.80482 -2.92713 1.27188 1.04506 -1.07725 3.12176 3.12095 1.06779 -0.99714 0.84913 -1.20403 3.01423 -1.04009 -3.09326 1.12500 0.08940 -3.07017 -3.08585 0.03777 3.06063 -0.17566 -0.05223 2.99468 -0.64938 -2.85141 1.36207 -2.55050 1.53066 -0.53905 1.54576 -0.65627 -2.72597 -1.25496 2.94219 0.76052 0.65327 -1.43277 2.66875 2.87898 0.79294 -1.38873 2.90816 -1.25423 0.73371 0.84457 2.96537 -1.32988 -1.38023 0.74056 2.72850 0.11953 -3.10077 -3.00455 0.05834 3.12061 -0.04375 -0.04153 3.07729 3.14118 -0.00008 -0.01980 3.12214 3.12649 -0.02262 -0.01475 3.11933 -3.13595 0.00856 -0.00184 -3.14052 0.02895 -3.01261 -3.10978 0.13184 0.60002 2.81212 -1.41982 -2.63769 -0.42559 1.62565 -0.63790 2.58408 1.38838 -1.67282 -2.82529 0.39669 3.12458 -0.03421 -0.10107 3.02332 -3.13647 -0.00667 -0.01235 3.11745 -3.11450 0.02307 0.01526 -3.13036 0.00060 -3.11637 3.13824 0.02127 -1.64801 2.55580 0.49728 1.49024 -0.58914 -2.64766 -0.07371 3.07104 3.07117 -0.06726 -3.08588 0.07045 0.05242 -3.07444 -0.05253 3.10946 3.08594 -0.03525 0.03379 -3.10560 -3.10479 0.03900 3.13900 0.00527 0.01765 -3.11608 -3.13207 0.02099 0.01729 -3.11283 0.00833 -3.13024 3.13835 -0.00021 3.12539 -0.01650 -0.00510 3.13619 -3.14092 0.00346 0.00374 -3.13506 3.13888 -0.00129 0.00007 -3.14010 3.13599 -0.00404 -0.00420 3.13896 -0.00077 -3.14009 3.13927 -0.00006 0.00719 -3.13410 -3.13288 0.00901 3.13785 -0.00608 -0.00143 3.13783 3.13610 0.00324 -0.00778 -3.14064 -0.02273 3.11753 3.11015 -0.03278 -3.13373 0.00568 0.01631 -3.12746 -0.00162 3.12524 3.13863 -0.01770 -0.01364 3.12766 3.13014 -0.01175 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000006 0.000896 0.000177 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.368456e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 1 1 1 1 1 1 4 4 4 6 6 7 7 7 8 8 9 9 9 13 13 13 17 17 19 19 21 21 23 23 25 26 26 29 29 29 32 33 33 35 35 37 37 39 41 41 41 42 42 45 45 46 46 48 48 50 50 51 51 53 53 55 55 57 57 58 58 60 60 62 62 63 63 65 67 2 3 4 6 7 8 5 9 13 17 25 26 29 42 32 39 10 11 12 14 15 16 18 19 20 21 22 23 24 25 26 27 28 30 31 32 33 34 35 36 37 38 39 40 42 45 65 43 44 46 67 47 48 49 50 51 68 52 53 54 55 56 57 58 68 59 60 61 62 63 67 64 65 66 68 2.4647 2.4414 2.2586 2.0627 2.1627 2.0671 1.5206 1.8238 1.8155 1.3408 1.3543 1.4898 1.4898 1.5111 1.359 1.3416 1.0979 1.0975 1.0963 1.0979 1.0954 1.0947 1.0923 1.3927 1.091 1.3954 1.0922 1.3962 1.0905 1.3937 1.5111 1.0987 1.0997 1.0995 1.0993 1.5104 1.3935 1.0916 1.3979 1.0921 1.395 1.0911 1.3938 1.0929 1.5074 1.4201 1.4024 1.0988 1.0915 1.4422 1.4331 1.0901 1.3639 1.0929 1.4355 1.4062 1.4288 1.0928 1.3949 1.0925 1.3955 1.0928 1.4058 1.4377 1.4303 1.0929 1.363 1.0928 1.4377 1.404 1.4301 1.0926 1.392 1.0925 1.4294 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 2 2 2 2 2 3 3 3 4 4 4 6 6 7 1 1 1 5 5 9 1 1 17 1 1 1 26 26 29 1 1 32 4 4 4 10 10 11 4 4 4 14 14 15 6 6 18 17 17 20 19 19 22 21 21 24 6 6 23 7 7 7 25 25 27 7 7 7 30 30 31 8 8 29 32 32 34 33 33 36 35 35 38 8 8 37 42 42 45 7 7 7 41 41 43 41 41 46 45 45 47 46 46 49 48 48 51 50 50 52 51 51 54 53 53 56 55 55 58 57 57 59 58 58 61 60 60 63 62 62 64 41 41 63 45 45 62 50 50 57 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 19 19 19 21 21 21 23 23 23 25 25 25 26 26 26 26 26 26 29 29 29 29 29 29 32 32 32 33 33 33 35 35 35 37 37 37 39 39 39 41 41 41 42 42 42 42 42 42 45 45 45 46 46 46 48 48 48 50 50 50 51 51 51 53 53 53 55 55 55 57 57 57 58 58 58 60 60 60 62 62 62 63 63 63 65 65 65 67 67 67 68 68 68 3 4 6 7 8 4 6 8 6 7 8 7 8 8 5 9 13 9 13 13 17 25 25 26 29 42 29 42 42 32 39 39 10 11 12 11 12 12 14 15 16 15 16 16 18 19 19 20 21 21 22 23 23 24 25 25 23 26 26 25 27 28 27 28 28 30 31 32 31 32 32 29 33 33 34 35 35 36 37 37 38 39 39 37 40 40 45 65 65 41 43 44 43 44 44 46 67 67 47 48 48 49 50 50 51 68 68 52 53 53 54 55 55 56 57 57 58 68 68 59 60 60 61 62 62 63 67 67 64 65 65 63 66 66 62 68 68 57 67 67 87.2779 173.1233 86.3102 87.8509 87.4455 88.4122 99.2374 95.2291 89.0971 96.7012 98.2866 83.3 163.937 81.6888 118.0041 114.1074 115.5795 105.7285 103.0205 97.9242 127.6954 112.1318 120.1488 102.4951 101.8346 115.9537 113.3345 113.4297 109.2288 112.1755 127.9127 119.9029 107.661 109.2653 107.2279 111.7871 110.5632 110.1887 105.6866 106.1514 110.2766 110.7214 114.3263 109.323 115.2144 121.8225 122.9546 119.7196 118.7853 121.4951 120.7025 118.9966 120.2995 121.1541 119.3453 119.5004 120.8382 116.6935 122.2354 112.894 112.0497 106.3303 110.9684 105.5265 108.6645 107.2102 111.9675 110.7752 109.0157 106.2158 111.3863 116.1679 120.858 122.8115 119.5006 119.4681 121.0238 120.3788 118.8607 120.757 121.4347 118.9039 119.661 121.9292 115.0013 123.0558 120.5152 120.5146 118.9699 115.8923 105.3541 107.5816 109.7408 110.7857 107.0109 122.6329 119.3042 118.0627 119.7103 121.3516 118.928 119.7323 121.7653 118.5009 122.4064 118.3347 119.2557 119.0284 120.727 120.2444 119.7886 120.4636 119.7476 120.172 120.8023 119.0256 122.1172 119.149 118.7337 118.3562 121.1794 120.4642 120.4895 121.2706 118.2398 122.0773 119.0934 118.8274 119.2792 120.5616 120.1592 121.9838 119.0218 118.9891 120.2382 120.2979 119.4638 119.6011 120.1433 120.2556 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A141 3 1 7 2 -1 175.1289 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 2 2 2 3 3 3 6 6 6 7 7 7 8 8 8 2 2 3 3 4 4 7 7 8 8 2 2 2 4 4 4 6 6 6 8 8 8 2 2 3 3 4 4 6 6 7 7 1 1 1 5 5 5 13 13 13 1 1 1 5 5 5 9 9 9 1 1 25 25 1 1 17 17 1 1 1 29 29 29 42 42 42 1 1 1 26 26 26 42 42 42 1 1 1 26 26 26 29 29 29 1 1 39 39 1 1 32 32 6 6 18 18 17 17 20 20 19 19 22 22 21 21 24 24 6 6 6 23 23 23 7 7 30 30 31 31 8 8 29 29 32 32 34 34 33 33 36 36 35 35 38 38 45 45 45 65 65 65 42 42 65 65 42 42 45 45 41 41 67 67 41 41 46 46 45 45 47 47 46 46 49 49 48 48 68 68 48 48 51 51 50 50 52 52 51 51 54 54 53 53 56 56 55 55 68 68 55 55 58 58 57 57 59 59 58 58 61 61 60 60 67 67 60 60 63 63 62 62 64 64 45 45 62 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 17 17 17 17 19 19 19 19 21 21 21 21 23 23 23 23 25 25 25 25 25 25 29 29 29 29 29 29 32 32 32 32 33 33 33 33 35 35 35 35 37 37 37 37 41 41 41 41 41 41 41 41 41 41 41 41 41 41 45 45 45 45 45 45 45 45 46 46 46 46 48 48 48 48 50 50 50 50 50 50 50 50 51 51 51 51 53 53 53 53 55 55 55 55 57 57 57 57 57 57 57 57 58 58 58 58 60 60 60 60 62 62 62 62 62 62 62 62 63 63 63 63 67 67 67 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 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 13 13 13 13 13 13 13 13 13 17 17 17 17 25 25 25 25 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 42 42 42 42 42 42 42 42 42 32 32 32 32 39 39 39 39 19 19 19 19 21 21 21 21 23 23 23 23 25 25 25 25 26 26 26 26 26 26 32 32 32 32 32 32 33 33 33 33 35 35 35 35 37 37 37 37 39 39 39 39 42 42 42 42 42 42 45 45 45 45 65 65 65 65 46 46 46 46 67 67 67 67 48 48 48 48 50 50 50 50 51 51 51 51 68 68 68 68 53 53 53 53 55 55 55 55 57 57 57 57 58 58 58 58 68 68 68 68 60 60 60 60 62 62 62 62 63 63 63 63 67 67 67 67 65 65 65 65 68 68 68 5 9 13 5 9 13 5 9 13 5 9 13 5 9 13 17 25 17 25 17 25 17 25 17 25 26 29 42 26 29 42 26 29 42 26 29 42 32 39 32 39 32 39 32 39 32 39 10 11 12 10 11 12 10 11 12 14 15 16 14 15 16 14 15 16 18 19 18 19 23 26 23 26 25 27 28 25 27 28 25 27 28 30 31 32 30 31 32 30 31 32 41 43 44 41 43 44 41 43 44 29 33 29 33 37 40 37 40 20 21 20 21 22 23 22 23 24 25 24 25 6 26 6 26 7 27 28 7 27 28 8 33 8 33 8 33 34 35 34 35 36 37 36 37 38 39 38 39 8 40 8 40 7 43 44 7 43 44 46 67 46 67 63 66 63 66 47 48 47 48 62 68 62 68 49 50 49 50 51 68 51 68 52 53 52 53 57 67 57 67 54 55 54 55 56 57 56 57 58 68 58 68 59 60 59 60 50 67 50 67 61 62 61 62 63 67 63 67 64 65 64 65 45 68 45 68 41 66 41 66 50 57 50 90.203 -144.744 -32.3083 141.4006 -93.5464 18.8892 42.1331 167.1861 -80.3783 -41.0129 84.0401 -163.5243 -123.5452 1.5078 113.9434 -102.8491 78.9516 -16.2144 165.5862 72.0298 -106.1696 168.885 -9.3144 -170.1815 11.6191 -61.3634 56.0853 174.5245 113.4655 -129.0858 -10.6466 25.1718 142.6205 -98.9402 -149.0943 -31.6456 86.7936 -73.3985 105.4985 -160.428 18.4689 110.4193 -70.6837 -6.2137 172.6832 14.8012 -166.3019 -177.448 60.9574 -58.458 -46.1153 -167.71 72.8746 59.8777 -61.717 178.8676 178.823 61.181 -57.129 48.6585 -68.9835 172.7065 -59.5878 -177.2298 64.4602 5.1232 -175.9074 -176.8057 2.1637 175.3613 -10.0628 -2.9911 171.5849 -37.2023 -163.37 78.0446 -146.1298 87.7025 -30.8829 88.5708 -37.597 -156.1824 -71.9021 168.5768 43.5771 37.4358 -82.0854 152.915 164.9599 45.4388 -79.5609 166.6255 -71.8652 42.0418 48.3851 169.8943 -76.1987 -79.0854 42.4239 156.3309 6.8436 -177.6641 -172.1526 3.3397 178.7987 -2.5085 -2.3796 176.3132 179.9751 -0.0047 -1.1362 178.8841 179.1348 -1.2952 -0.8446 178.7254 -179.677 0.4904 -0.1053 -179.9379 1.6577 -172.6123 -178.1777 7.5523 34.3729 161.1175 -81.3551 -151.1331 -24.3886 93.1388 -36.5475 148.0568 79.5497 -95.8459 -161.8751 22.7293 179.0291 -1.957 -5.7853 173.2286 -179.7081 -0.3833 -0.7096 178.6152 -178.4501 1.3209 0.8721 -179.3569 0.0359 -178.5506 179.8111 1.2246 -94.4226 146.4406 28.4925 85.3891 -33.7478 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 44 16 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 2 11.1052690 5.4147450 209.82297100 30.65472600 0.00000000 0.00000000 P - G 2 2 9.7712710 5.0739910 146.33618200 24.12787700 0.00000000 0.00000000 D - G 2 2 7.6714230 4.1365650 67.51589700 9.87010400 0.00000000 0.00000000 F - G 2 2 11.3600000 5.6800000 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 Ru Cl Cl S O N N N C H H H C H H H C H C H C H C H C C H H C H H C C H C H C H C H C C H H C C H C H C C H C H C H C C H C H C C H C H C C 0.202583 -0.635362 -0.635917 0.409746 -0.517739 -0.192149 -0.471408 -0.198293 -0.011948 0.051617 0.067399 0.068718 0.006490 0.039862 0.065218 0.111828 0.117726 0.088715 0.017673 -0.000860 0.070375 0.001191 0.013031 -0.007201 0.010688 0.286760 0.027429 0.093594 0.308492 0.107970 -0.010497 -0.021968 0.002830 -0.013803 0.072681 0.003463 0.018578 0.001444 0.105770 0.095086 -0.102648 0.218788 0.019660 0.075275 0.070839 -0.058393 0.023971 -0.022394 -0.028003 0.067975 -0.039096 -0.028464 0.043250 -0.014514 -0.039296 -0.027966 0.063732 -0.008377 -0.026963 -0.010955 -0.028884 0.072973 -0.042236 -0.031848 -0.007073 -0.028605 0.068930 0.070511 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.6342 3.9765 4.6981 9.0497 -270.0513 -221.1781 -276.5645 -23.5075 -35.7756 -0.9582 -14.1200 34.7532 -20.6332 -23.5075 -35.7756 -0.9582 104.1910 -26.4689 58.6843 -69.0366 89.6938 86.7413 -67.7629 -10.7152 -18.9923 -2.9822 -19808.4487 -6151.2262 -2796.1680 -536.6483 -568.0710 -139.8106 -8.3163 -244.4134 -34.1107 -4200.2435 -4153.0705 -1676.5086 -92.4622 -74.4159 20.7171 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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-0.000000008 0.000000914 0.000000169 -0.000000562 0.000000069 0.000000118 0.000002909 -0.000002258 0.000001094 -0.000000353 0.000002392 0.000002768 -0.000001097 0.000000120 -0.000000044 0.000004004 -0.000005519 -0.000003256 -0.000003350 0.000000675 -0.000001541 -0.000003792 -0.000002672 0.000000203 -0.000000068 0.000000672 0.000000247 634.3922000000001 AuxInfo=1/0/N:9;13;17;19;21;23;25;26;29;32;33;35;37;39;41;42;45;46;48;50;51;53;55;57;58;60;62;63;65;67;68;2;3;6;7;8;5;1;4;10;11;12;14;15;16;18;20;22;24;27;28;30;31;34;36;38;40;43;44;47;49;52;54;56;59;61;64;66/rA:68nRuCl0Cl0S0O0N0N0N0C0H0H0H0C0H0H0H0C0H0C0H0C0H0C0H0C0C0H0H0C0H0H0C0C0H0C0H0C0H0C0H0C0C0H0H0C0C0H0C0H0C0C0H0C0H0C0H0C0C0H0C0H0C0C0H0C0H0C0C0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1346,-.1057,.1269;-2.6786,-.0444,-2.2763;-4.4026,-.9285,.5004;-1.7268,-.4173,2.3264;-.3602,-.9472,2.7311;-1.193,-1.898,-.2682;-.2028,.7288,-.3722;-2.646,1.8957,.1993;-2.0065,1.0639,3.353;-1.7348,.8095,4.3859;-3.0579,1.3677,3.2714;-1.3531,1.8549,2.9666;-2.87,-1.5363,3.1848;-2.514,-1.5859,4.2221;-2.7695,-2.5102,2.6935;-3.9001,-1.1813,3.078;-1.6427,-3.1346,-.0106;-2.66,-3.187,.3837;-.8655,-4.2643,-.2544;-1.2656,-5.2545,-.0316;.4158,-4.0974,-.7815;1.0573,-4.9606,-.9717;.8654,-2.8079,-1.0722;1.8582,-2.6374,-1.4899;.0308,-1.7206,-.8204;.381,-.3172,-1.258;1.4675,-.2009,-1.3729;-.0927,-.1889,-2.242;-.5855,1.9714,-1.0995;-.9886,1.6659,-2.0758;.2756,2.6359,-1.2595;-1.7076,2.6864,-.3848;-1.8468,4.0728,-.3946;-1.0718,4.6876,-.856;-2.987,4.6535,.1683;-3.1136,5.7382,.1645;-3.9629,3.8233,.7201;-4.8805,4.2301,1.1479;-3.7554,2.445,.7166;-4.4841,1.7314,1.1094;2.1273,1.3711,.4661;.6839,1.0894,.797;.2251,1.9813,1.2458;.6044,.2857,1.5312;3.1026,.343,.5603;2.7958,-.9772,1.0531;1.7921,-1.1986,1.4163;3.7444,-1.9562,1.0977;3.4835,-2.9468,1.4785;5.0928,-1.7222,.6645;6.0785,-2.7246,.6941;5.8104,-3.7216,1.0523;7.382,-2.4548,.2771;8.1356,-3.2453,.306;7.7314,-1.1812,-.1737;8.7546,-.9745,-.4969;6.7799,-.1473,-.2184;7.1105,1.1766,-.6712;8.1373,1.3755,-.9881;6.173,2.1654,-.7051;6.4375,3.1688,-1.0481;4.8162,1.9218,-.2967;3.8386,2.9293,-.3185;4.1171,3.9373,-.6352;2.5273,2.6513,.0568;1.7909,3.4582,.045;4.4504,.6156,.1566;5.439,-.4158,.2009; Gaussian 16 GINC-GATCHAN51 IROCA Ru2d ES64L-G16RevA.03 RB3LYP Gen Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 634.3922000000001 AuxInfo=1/0/N:9;13;17;19;21;23;25;26;29;32;33;35;37;39;41;42;45;46;48;50;51;53;55;57;58;60;62;63;65;67;68;2;3;6;7;8;5;1;4;10;11;12;14;15;16;18;20;22;24;27;28;30;31;34;36;38;40;43;44;47;49;52;54;56;59;61;64;66/rA:68nRuCl0Cl0S0O0N0N0N0C0H0H0H0C0H0H0H0C0H0C0H0C0H0C0H0C0C0H0H0C0H0H0C0C0H0C0H0C0H0C0H0C0C0H0H0C0C0H0C0H0C0C0H0C0H0C0H0C0C0H0C0H0C0C0H0C0H0C0C0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.402,-.3671,-.2758;-2.824,-.1514,-2.6946;-4.5852,-1.4469,-.1093;-2.0779,-.8267,1.9116;-.6852,-1.2475,2.354;-1.2548,-2.0121,-.7579;-.5474,.7011,-.5868;-3.1278,1.5576,-.0715;-2.5674,.5226,3.0368;-2.324,.2078,4.0601;-3.6396,.7233,2.9166;-1.9833,1.407,2.7567;-3.1377,-2.1275,2.6047;-2.8327,-2.2311,3.6543;-2.9082,-3.0393,2.0426;-4.193,-1.8717,2.4649;-1.5823,-3.306,-.63;-2.6072,-3.4965,-.3039;-.677,-4.3246,-.9175;-.9799,-5.3662,-.801;.6046,-3.9821,-1.3504;1.3438,-4.7552,-1.5711;.9281,-2.6329,-1.507;1.9173,-2.3259,-1.8482;-.03,-1.6628,-1.2184;.1903,-.1982,-1.5179;1.2625,.0383,-1.5567;-.2428,-.0332,-2.5151;-1.0226,1.957,-1.2321;-1.3395,1.6986,-2.2527;-.2305,2.7175,-1.2847;-2.2504,2.4881,-.5309;-2.5365,3.8486,-.436;-1.8088,4.5774,-.7977;-3.7599,4.2581,.1021;-4.0015,5.3203,.1792;-4.6686,3.2873,.524;-5.6455,3.5591,.927;-4.3149,1.9431,.4205;-4.9824,1.1272,.7088;1.654,1.5023,.4413;.2338,1.0467,.6596;-.3405,1.8443,1.1511;.2028,.1779,1.3196;2.7274,.5751,.5103;2.5386,-.8076,.8741;1.5469,-1.1614,1.1563;3.5829,-1.6846,.8962;3.4101,-2.7262,1.1783;4.9192,-1.2769,.5663;6.0037,-2.172,.5738;5.8255,-3.2187,.8324;7.2907,-1.7349,.2602;8.122,-2.4437,.2702;7.5246,-.3977,-.063;8.5352,-.0599,-.3055;6.4716,.5335,-.0809;6.6816,1.9187,-.4032;7.6963,2.2486,-.6398;5.6467,2.8057,-.4131;5.8197,3.8569,-.6563;4.3044,2.3897,-.1092;3.2271,3.29,-.1081;3.4121,4.3451,-.3239;1.9354,2.8477,.1629;1.1184,3.573,.1723;4.0574,1.0184,.2128;5.1472,.0936,.2328; Ru2d Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 1 1 1 1 1 1 4 4 4 6 6 7 7 7 8 8 9 9 9 13 13 13 17 17 19 19 21 21 23 23 25 26 26 29 29 29 32 33 33 35 35 37 37 39 41 41 41 42 42 45 45 46 46 48 48 50 50 51 51 53 53 55 55 57 57 58 58 60 60 62 62 63 63 65 67 2 3 4 6 7 8 5 9 13 17 25 26 29 42 32 39 10 11 12 14 15 16 18 19 20 21 22 23 24 25 26 27 28 30 31 32 33 34 35 36 37 38 39 40 42 45 65 43 44 46 67 47 48 49 50 51 68 52 53 54 55 56 57 58 68 59 60 61 62 63 67 64 65 66 68 2.4647 2.4414 2.2586 2.0627 2.1627 2.0671 1.5206 1.8238 1.8155 1.3408 1.3543 1.4898 1.4898 1.5111 1.359 1.3416 1.0979 1.0975 1.0963 1.0979 1.0954 1.0947 1.0923 1.3927 1.091 1.3954 1.0922 1.3962 1.0905 1.3937 1.5111 1.0987 1.0997 1.0995 1.0993 1.5104 1.3935 1.0916 1.3979 1.0921 1.395 1.0911 1.3938 1.0929 1.5074 1.4201 1.4024 1.0988 1.0915 1.4422 1.4331 1.0901 1.3639 1.0929 1.4355 1.4062 1.4288 1.0928 1.3949 1.0925 1.3955 1.0928 1.4058 1.4377 1.4303 1.0929 1.363 1.0928 1.4377 1.404 1.4301 1.0926 1.392 1.0925 1.4294 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 2 2 2 2 2 3 3 3 4 4 4 6 6 7 1 1 1 5 5 9 1 1 17 1 1 1 26 26 29 1 1 32 4 4 4 10 10 11 4 4 4 14 14 15 6 6 18 17 17 20 19 19 22 21 21 24 6 6 23 7 7 7 25 25 27 7 7 7 30 30 31 8 8 29 32 32 34 33 33 36 35 35 38 8 8 37 42 42 45 7 7 7 41 41 43 41 41 46 45 45 47 46 46 49 48 48 51 50 50 52 51 51 54 53 53 56 55 55 58 57 57 59 58 58 61 60 60 63 62 62 64 41 41 63 45 45 62 50 50 57 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 19 19 19 21 21 21 23 23 23 25 25 25 26 26 26 26 26 26 29 29 29 29 29 29 32 32 32 33 33 33 35 35 35 37 37 37 39 39 39 41 41 41 42 42 42 42 42 42 45 45 45 46 46 46 48 48 48 50 50 50 51 51 51 53 53 53 55 55 55 57 57 57 58 58 58 60 60 60 62 62 62 63 63 63 65 65 65 67 67 67 68 68 68 3 4 6 7 8 4 6 8 6 7 8 7 8 8 5 9 13 9 13 13 17 25 25 26 29 42 29 42 42 32 39 39 10 11 12 11 12 12 14 15 16 15 16 16 18 19 19 20 21 21 22 23 23 24 25 25 23 26 26 25 27 28 27 28 28 30 31 32 31 32 32 29 33 33 34 35 35 36 37 37 38 39 39 37 40 40 45 65 65 41 43 44 43 44 44 46 67 67 47 48 48 49 50 50 51 68 68 52 53 53 54 55 55 56 57 57 58 68 68 59 60 60 61 62 62 63 67 67 64 65 65 63 66 66 62 68 68 57 67 67 87.2779 173.1233 86.3102 87.8509 87.4455 88.4122 99.2374 95.2291 89.0971 96.7012 98.2866 83.3 163.937 81.6888 118.0041 114.1074 115.5795 105.7285 103.0205 97.9242 127.6954 112.1318 120.1488 102.4951 101.8346 115.9537 113.3345 113.4297 109.2288 112.1755 127.9127 119.9029 107.661 109.2653 107.2279 111.7871 110.5632 110.1887 105.6866 106.1514 110.2766 110.7214 114.3263 109.323 115.2144 121.8225 122.9546 119.7196 118.7853 121.4951 120.7025 118.9966 120.2995 121.1541 119.3453 119.5004 120.8382 116.6935 122.2354 112.894 112.0497 106.3303 110.9684 105.5265 108.6645 107.2102 111.9675 110.7752 109.0157 106.2158 111.3863 116.1679 120.858 122.8115 119.5006 119.4681 121.0238 120.3788 118.8607 120.757 121.4347 118.9039 119.661 121.9292 115.0013 123.0558 120.5152 120.5146 118.9699 115.8923 105.3541 107.5816 109.7408 110.7857 107.0109 122.6329 119.3042 118.0627 119.7103 121.3516 118.928 119.7323 121.7653 118.5009 122.4064 118.3347 119.2557 119.0284 120.727 120.2444 119.7886 120.4636 119.7476 120.172 120.8023 119.0256 122.1172 119.149 118.7337 118.3562 121.1794 120.4642 120.4895 121.2706 118.2398 122.0773 119.0934 118.8274 119.2792 120.5616 120.1592 121.9838 119.0218 118.9891 120.2382 120.2979 119.4638 119.6011 120.1433 120.2556 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A141 A142 3 3 1 1 7 7 2 2 -1 -2 175.1289 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.1338 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 2 2 2 3 3 3 6 6 6 7 7 7 8 8 8 2 2 3 3 4 4 7 7 8 8 2 2 2 4 4 4 6 6 6 8 8 8 2 2 3 3 4 4 6 6 7 7 1 1 1 5 5 5 13 13 13 1 1 1 5 5 5 9 9 9 1 1 25 25 1 1 17 17 1 1 1 29 29 29 42 42 42 1 1 1 26 26 26 42 42 42 1 1 1 26 26 26 29 29 29 1 1 39 39 1 1 32 32 6 6 18 18 17 17 20 20 19 19 22 22 21 21 24 24 6 6 6 23 23 23 7 7 30 30 31 31 8 8 29 29 32 32 34 34 33 33 36 36 35 35 38 38 45 45 45 65 65 65 42 42 65 65 42 42 45 45 41 41 67 67 41 41 46 46 45 45 47 47 46 46 49 49 48 48 68 68 48 48 51 51 50 50 52 52 51 51 54 54 53 53 56 56 55 55 68 68 55 55 58 58 57 57 59 59 58 58 61 61 60 60 67 67 60 60 63 63 62 62 64 64 45 45 62 62 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 17 17 17 17 19 19 19 19 21 21 21 21 23 23 23 23 25 25 25 25 25 25 29 29 29 29 29 29 32 32 32 32 33 33 33 33 35 35 35 35 37 37 37 37 41 41 41 41 41 41 41 41 41 41 41 41 41 41 45 45 45 45 45 45 45 45 46 46 46 46 48 48 48 48 50 50 50 50 50 50 50 50 51 51 51 51 53 53 53 53 55 55 55 55 57 57 57 57 57 57 57 57 58 58 58 58 60 60 60 60 62 62 62 62 62 62 62 62 63 63 63 63 67 67 67 67 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 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 13 13 13 13 13 13 13 13 13 17 17 17 17 25 25 25 25 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 42 42 42 42 42 42 42 42 42 32 32 32 32 39 39 39 39 19 19 19 19 21 21 21 21 23 23 23 23 25 25 25 25 26 26 26 26 26 26 32 32 32 32 32 32 33 33 33 33 35 35 35 35 37 37 37 37 39 39 39 39 42 42 42 42 42 42 45 45 45 45 65 65 65 65 46 46 46 46 67 67 67 67 48 48 48 48 50 50 50 50 51 51 51 51 68 68 68 68 53 53 53 53 55 55 55 55 57 57 57 57 58 58 58 58 68 68 68 68 60 60 60 60 62 62 62 62 63 63 63 63 67 67 67 67 65 65 65 65 68 68 68 68 5 9 13 5 9 13 5 9 13 5 9 13 5 9 13 17 25 17 25 17 25 17 25 17 25 26 29 42 26 29 42 26 29 42 26 29 42 32 39 32 39 32 39 32 39 32 39 10 11 12 10 11 12 10 11 12 14 15 16 14 15 16 14 15 16 18 19 18 19 23 26 23 26 25 27 28 25 27 28 25 27 28 30 31 32 30 31 32 30 31 32 41 43 44 41 43 44 41 43 44 29 33 29 33 37 40 37 40 20 21 20 21 22 23 22 23 24 25 24 25 6 26 6 26 7 27 28 7 27 28 8 33 8 33 8 33 34 35 34 35 36 37 36 37 38 39 38 39 8 40 8 40 7 43 44 7 43 44 46 67 46 67 63 66 63 66 47 48 47 48 62 68 62 68 49 50 49 50 51 68 51 68 52 53 52 53 57 67 57 67 54 55 54 55 56 57 56 57 58 68 58 68 59 60 59 60 50 67 50 67 61 62 61 62 63 67 63 67 64 65 64 65 45 68 45 68 41 66 41 66 50 57 50 57 90.203 -144.744 -32.3083 141.4006 -93.5464 18.8892 42.1331 167.1861 -80.3783 -41.0129 84.0401 -163.5243 -123.5452 1.5078 113.9434 -102.8491 78.9516 -16.2144 165.5862 72.0298 -106.1696 168.885 -9.3144 -170.1815 11.6191 -61.3634 56.0853 174.5245 113.4655 -129.0858 -10.6466 25.1718 142.6205 -98.9402 -149.0943 -31.6456 86.7936 -73.3985 105.4985 -160.428 18.4689 110.4193 -70.6837 -6.2137 172.6832 14.8012 -166.3019 -177.448 60.9574 -58.458 -46.1153 -167.71 72.8746 59.8777 -61.717 178.8676 178.823 61.181 -57.129 48.6585 -68.9835 172.7065 -59.5878 -177.2298 64.4602 5.1232 -175.9074 -176.8057 2.1637 175.3613 -10.0628 -2.9911 171.5849 -37.2023 -163.37 78.0446 -146.1298 87.7025 -30.8829 88.5708 -37.597 -156.1824 -71.9021 168.5768 43.5771 37.4358 -82.0854 152.915 164.9599 45.4388 -79.5609 166.6255 -71.8652 42.0418 48.3851 169.8943 -76.1987 -79.0854 42.4239 156.3309 6.8436 -177.6641 -172.1526 3.3397 178.7987 -2.5085 -2.3796 176.3132 179.9751 -0.0047 -1.1362 178.8841 179.1348 -1.2952 -0.8446 178.7254 -179.677 0.4904 -0.1053 -179.9379 1.6577 -172.6123 -178.1777 7.5523 34.3729 161.1175 -81.3551 -151.1331 -24.3886 93.1388 -36.5475 148.0568 79.5497 -95.8459 -161.8751 22.7293 179.0291 -1.957 -5.7853 173.2286 -179.7081 -0.3833 -0.7096 178.6152 -178.4501 1.3209 0.8721 -179.3569 0.0359 -178.5506 179.8111 1.2246 -94.4226 146.4406 28.4925 85.3891 -33.7478 -151.6959 -4.2247 175.959 175.9608 -3.8555 -176.8082 4.0363 3.0063 -176.1492 -3.0078 178.1585 176.8107 -2.0231 1.9355 -177.9377 -177.8891 2.2377 179.8535 0.3035 1.0108 -178.5392 -179.4539 1.2032 0.9908 -178.3522 0.4767 -179.3493 179.8138 -0.0122 179.0714 -0.9461 -0.2928 179.6898 -179.9612 0.1988 0.2149 -179.6251 179.8443 -0.0744 0.0042 -179.9144 179.6787 -0.2314 -0.2408 179.849 -0.0446 -179.9137 179.8659 -0.0033 0.4125 -179.57 -179.5006 0.5168 179.7844 -0.3492 -0.082 179.7843 179.6851 0.1867 -0.4456 -179.9441 -1.3039 178.6217 178.1959 -1.8785 -179.5489 0.3254 0.9362 -179.1895 -0.0947 179.0611 179.8303 -1.014 -0.7823 179.2002 179.3435 -0.674 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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. 0.00112 0.00179 0.00241 0.00283 0.00360 0.00476 0.00544 0.00653 0.00910 0.00991 0.01056 0.01087 0.01240 0.01472 0.01546 0.01622 0.01649 0.01670 0.01725 0.01785 0.01797 0.01833 0.01889 0.02000 0.02019 0.02053 0.02104 0.02236 0.02287 0.02322 0.02337 0.02357 0.02451 0.02487 0.02505 0.02507 0.02517 0.02543 0.02562 0.02579 0.02635 0.02671 0.02692 0.02724 0.02800 0.02813 0.02873 0.02899 0.03028 0.03038 0.03322 0.03385 0.03564 0.03641 0.03906 0.03975 0.04107 0.04178 0.04324 0.04366 0.04468 0.04682 0.04822 0.05268 0.05465 0.06093 0.06944 0.07365 0.07532 0.07787 0.08080 0.08217 0.08315 0.08926 0.09096 0.09756 0.09928 0.10288 0.10612 0.10633 0.10793 0.10980 0.11243 0.11261 0.11327 0.11377 0.11449 0.11510 0.11568 0.11693 0.11888 0.11927 0.11986 0.12006 0.12116 0.12224 0.12268 0.12442 0.12663 0.12755 0.12790 0.14060 0.14227 0.14258 0.14837 0.15128 0.16339 0.16834 0.17577 0.18014 0.18263 0.18683 0.18759 0.19347 0.19516 0.19637 0.19644 0.19719 0.19798 0.19982 0.20101 0.20139 0.20483 0.20549 0.20669 0.20866 0.21184 0.22578 0.24114 0.24876 0.25906 0.26059 0.26509 0.27020 0.27627 0.28021 0.28208 0.28873 0.29578 0.29801 0.30601 0.31145 0.31290 0.32706 0.33728 0.33759 0.33959 0.34213 0.34294 0.34618 0.34760 0.35041 0.35320 0.35399 0.35563 0.35651 0.35689 0.35742 0.35772 0.35793 0.35833 0.35846 0.35864 0.35909 0.35947 0.35972 0.35999 0.36054 0.36121 0.36288 0.36312 0.36345 0.36460 0.38000 0.38718 0.38994 0.39516 0.40034 0.41267 0.42173 0.43264 0.43413 0.44424 0.45079 0.45634 0.45819 0.46694 0.47289 0.47613 0.49158 0.49261 0.49386 0.50233 0.52532 0.53001 0.54142 0.54265 0.54610 Angle between quadratic step and forces= 79.07 degrees. 1 2 0.00044056 0.00000084 0.00000030 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 4.65769 4.61353 4.26809 3.89801 4.08696 3.90618 2.87353 3.44643 3.43075 2.53367 2.55924 2.81532 2.81524 2.85548 2.56805 2.53534 2.07480 2.07392 2.07162 2.07468 2.07006 2.06878 2.06407 2.63190 2.06168 2.63701 2.06390 2.63848 2.06081 2.63371 2.85560 2.07627 2.07807 2.07781 2.07745 2.85420 2.63324 2.06274 2.64156 2.06381 2.63621 2.06188 2.63396 2.06524 2.84863 2.68369 2.65011 2.07652 2.06267 2.72537 2.70824 2.05991 2.57740 2.06529 2.71266 2.65728 2.70003 2.06515 2.63593 2.06448 2.63717 2.06511 2.65652 2.71686 2.70295 2.06524 2.57569 2.06515 2.71690 2.65319 2.70257 2.06480 2.63046 2.06459 2.70124 1.52329 3.02157 1.50640 1.53329 1.52621 1.54308 1.73202 1.66206 1.55504 1.68775 1.71542 1.45386 2.86124 1.42574 2.05956 1.99155 2.01724 1.84531 1.79805 1.70910 2.22871 1.95707 2.09699 1.78888 1.77735 2.02377 1.97806 1.97972 1.90640 1.95783 2.23250 2.09270 1.87904 1.90704 1.87148 1.95105 1.92969 1.92316 1.84458 1.85269 1.92469 1.93245 1.99537 1.90805 2.01087 2.12620 2.14596 2.08950 2.07320 2.12049 2.10666 2.07688 2.09962 2.11454 2.08297 2.08568 2.10902 2.03669 2.13341 1.97037 1.95564 1.85581 1.93676 1.84178 1.89655 1.87117 1.95420 1.93339 1.90268 1.85381 1.94406 2.02751 2.10937 2.14346 2.08568 2.08511 2.11226 2.10101 2.07451 2.10761 2.11944 2.07527 2.08848 2.12807 2.00715 2.14773 2.10339 2.10338 2.07642 2.02270 1.83878 1.87765 1.91534 1.93358 1.86769 2.14035 2.08225 2.06058 2.08934 2.11799 2.07569 2.08972 2.12521 2.06823 2.13640 2.06533 2.08140 2.07744 2.10708 2.09866 2.09071 2.10249 2.08999 2.09740 2.10840 2.07739 2.13135 2.07954 2.07229 2.06571 2.11498 2.10250 2.10294 2.11657 2.06367 2.13065 2.07857 2.07393 2.08181 2.10420 2.09717 2.12902 2.07732 2.07675 2.09855 2.09959 2.08504 2.08743 2.09690 2.09886 3.05658 3.09157 1.57434 -2.52626 -0.56389 2.46791 -1.63269 0.32968 0.73536 2.91795 -1.40287 -0.71581 1.46678 -2.85404 -2.15627 0.02632 1.98869 -1.79505 1.37796 -0.28300 2.89002 1.25716 -1.85301 2.94760 -0.16257 -2.97023 0.20279 -1.07099 0.97887 3.04603 1.98035 -2.25297 -0.18582 0.43933 2.48920 -1.72683 -2.60219 -0.55232 1.51483 -1.28104 1.84130 -2.80000 0.32234 1.92718 -1.23366 -0.10845 3.01389 0.25833 -2.90252 -3.09705 1.06391 -1.02028 -0.80486 -2.92709 1.27190 1.04506 -1.07716 3.12183 3.12105 1.06781 -0.99709 0.84925 -1.20399 3.01430 -1.04000 -3.09324 1.12504 0.08942 -3.07016 -3.08584 0.03776 3.06063 -0.17563 -0.05220 2.99472 -0.64930 -2.85134 1.36213 -2.55045 1.53070 -0.53901 1.54585 -0.65619 -2.72590 -1.25493 2.94222 0.76056 0.65338 -1.43266 2.66887 2.87909 0.79306 -1.38860 2.90816 -1.25428 0.73377 0.84448 2.96522 -1.32992 -1.38030 0.74044 2.72849 0.11944 -3.10082 -3.00463 0.05829 3.12063 -0.04378 -0.04153 3.07725 3.14116 -0.00008 -0.01983 3.12212 3.12649 -0.02261 -0.01474 3.11935 -3.13596 0.00856 -0.00184 -3.14051 0.02893 -3.01265 -3.10979 0.13181 0.59992 2.81203 -1.41991 -2.63777 -0.42566 1.62558 -0.63787 2.58408 1.38840 -1.67283 -2.82525 0.39670 3.12465 -0.03416 -0.10097 3.02341 -3.13650 -0.00669 -0.01239 3.11742 -3.11454 0.02305 0.01522 -3.13037 0.00063 -3.11630 3.13830 0.02137 -1.64798 2.55587 0.49729 1.49032 -0.58901 -2.64759 -0.07374 3.07106 3.07109 -0.06729 -3.08589 0.07045 0.05247 -3.07438 -0.05250 3.10945 3.08593 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2.63324 2.06275 2.64157 2.06382 2.63618 2.06188 2.63399 2.06523 2.84862 2.68370 2.65010 2.07654 2.06268 2.72536 2.70824 2.05991 2.57740 2.06529 2.71266 2.65728 2.70003 2.06515 2.63593 2.06448 2.63717 2.06511 2.65652 2.71686 2.70295 2.06524 2.57569 2.06515 2.71690 2.65319 2.70257 2.06480 2.63046 2.06460 2.70125 1.52321 3.02188 1.50670 1.53321 1.52577 1.54301 1.73183 1.66217 1.55526 1.68795 1.71537 1.45395 2.86124 1.42569 2.05956 1.99168 2.01729 1.84528 1.79796 1.70901 2.22880 1.95698 2.09699 1.78870 1.77741 2.02378 1.97809 1.97971 1.90648 1.95785 2.23243 2.09274 1.87905 1.90705 1.87154 1.95108 1.92957 1.92316 1.84445 1.85273 1.92481 1.93236 1.99539 1.90809 2.01085 2.12620 2.14598 2.08950 2.07320 2.12048 2.10664 2.07688 2.09963 2.11455 2.08296 2.08567 2.10902 2.03674 2.13335 1.97046 1.95562 1.85583 1.93671 1.84179 1.89653 1.87121 1.95418 1.93345 1.90268 1.85379 1.94402 2.02757 2.10934 2.14344 2.08569 2.08512 2.11225 2.10098 2.07453 2.10762 2.11945 2.07524 2.08848 2.12806 2.00718 2.14771 2.10337 2.10340 2.07640 2.02270 1.83884 1.87768 1.91533 1.93361 1.86755 2.14036 2.08226 2.06056 2.08933 2.11801 2.07567 2.08972 2.12520 2.06824 2.13639 2.06532 2.08142 2.07744 2.10708 2.09866 2.09071 2.10248 2.08999 2.09740 2.10841 2.07738 2.13134 2.07954 2.07230 2.06571 2.11497 2.10250 2.10294 2.11657 2.06367 2.13065 2.07858 2.07392 2.08182 2.10420 2.09716 2.12903 2.07731 2.07675 2.09855 2.09961 2.08502 2.08743 2.09690 2.09886 3.05642 3.09168 1.57825 -2.52227 -0.55989 2.46812 -1.63241 0.32997 0.73576 2.91842 -1.40238 -0.71552 1.46714 -2.85367 -2.15596 0.02670 1.98908 -1.79505 1.37783 -0.28300 2.88988 1.25712 -1.85319 2.94773 -0.16258 -2.96963 0.20325 -1.07129 0.97857 3.04587 1.98057 -2.25276 -0.18546 0.43934 2.48921 -1.72668 -2.60205 -0.55219 1.51511 -1.28109 1.84102 -2.79992 0.32219 1.92732 -1.23375 -0.10899 3.01312 0.25827 -2.90281 -3.09749 1.06342 -1.02083 -0.80524 -2.92751 1.27143 1.04456 -1.07772 3.12122 3.12067 1.06758 -0.99746 0.84891 -1.20418 3.01396 -1.04027 -3.09335 1.12479 0.08928 -3.07029 -3.08583 0.03779 3.06070 -0.17564 -0.05227 2.99458 -0.64933 -2.85135 1.36216 -2.55046 1.53070 -0.53898 1.54571 -0.65631 -2.72599 -1.25512 2.94203 0.76040 0.65303 -1.43301 2.66854 2.87882 0.79278 -1.38885 2.90794 -1.25447 0.73346 0.84449 2.96527 -1.32998 -1.38039 0.74039 2.72833 0.11940 -3.10100 -3.00446 0.05833 3.12087 -0.04352 -0.04154 3.07726 3.14122 -0.00005 -0.01975 3.12216 3.12647 -0.02264 -0.01480 3.11928 -3.13596 0.00855 -0.00185 -3.14053 0.02899 -3.01252 -3.10974 0.13194 0.60002 2.81213 -1.41987 -2.63774 -0.42564 1.62555 -0.63773 2.58436 1.38861 -1.67249 -2.82509 0.39699 3.12461 -0.03421 -0.10114 3.02323 -3.13644 -0.00667 -0.01233 3.11744 -3.11450 0.02307 0.01522 -3.13040 0.00060 -3.11634 3.13824 0.02130 -1.64806 2.55571 0.49728 1.49018 -0.58923 -2.64766 -0.07372 3.07105 3.07117 -0.06724 -3.08589 0.07045 0.05240 -3.07445 -0.05254 3.10947 3.08591 -0.03527 0.03378 -3.10561 -3.10478 0.03902 3.13900 0.00528 0.01766 -3.11606 -3.13207 0.02100 0.01730 -3.11282 0.00834 -3.13023 3.13835 -0.00021 3.12538 -0.01651 -0.00511 3.13619 -3.14092 0.00346 0.00374 -3.13506 3.13888 -0.00130 0.00007 -3.14010 3.13599 -0.00403 -0.00420 3.13896 -0.00077 -3.14009 3.13926 -0.00006 0.00719 -3.13410 -3.13288 0.00901 3.13785 -0.00608 -0.00142 3.13783 3.13610 0.00324 -0.00778 -3.14064 -0.02273 3.11753 3.11015 -0.03277 -3.13373 0.00568 0.01631 -3.12747 -0.00162 3.12524 3.13863 -0.01769 -0.01364 3.12766 3.13014 -0.01175 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000006 0.003117 0.000441 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -8.577719e-08 0.1452038 0.0557031 0.0473742 1 -2850.73881401 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 44. Estimated number of processors is: 7 CalDSu exits because no D1Ps are significant. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. Defaulting to unpruned grid for atomic number 44. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. There are 207 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 207 vectors produced by pass 0 Test12= 9.04D-14 1.00D-09 XBig12= 9.48D+02 1.71D+01. Estimated number of processors is: 7 AX will form 3 AO Fock derivatives at one time. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. 207 vectors produced by pass 1 Test12= 9.04D-14 1.00D-09 XBig12= 2.19D+02 2.90D+00. Estimated number of processors is: 7 CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. 207 vectors produced by pass 2 Test12= 9.04D-14 1.00D-09 XBig12= 2.72D+00 2.34D-01. Estimated number of processors is: 7 CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. 207 vectors produced by pass 3 Test12= 9.04D-14 1.00D-09 XBig12= 1.42D-02 9.10D-03. Estimated number of processors is: 7 CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. 205 vectors produced by pass 4 Test12= 9.04D-14 1.00D-09 XBig12= 4.31D-05 4.73D-04. Estimated number of processors is: 7 CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. 204 vectors produced by pass 5 Test12= 9.04D-14 1.00D-09 XBig12= 6.41D-08 1.73D-05. Estimated number of processors is: 7 CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. 115 vectors produced by pass 6 Test12= 9.04D-14 1.00D-09 XBig12= 7.47D-11 5.53D-07. Estimated number of processors is: 7 CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. 68 vectors produced by pass 7 Test12= 9.04D-14 1.00D-09 XBig12= 7.80D-14 1.93D-08. Estimated number of processors is: 7 CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. 40 vectors produced by pass 8 Test12= 9.04D-14 1.00D-09 XBig12= 1.56D-15 2.13D-09. Estimated number of processors is: 7 CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. 27 vectors produced by pass 9 Test12= 9.04D-14 1.00D-09 XBig12= 1.62D-15 1.89D-09. Estimated number of processors is: 7 CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. 22 vectors produced by pass 10 Test12= 9.04D-14 1.00D-09 XBig12= 1.46D-15 1.73D-09. Estimated number of processors is: 7 CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. 15 vectors produced by pass 11 Test12= 9.04D-14 1.00D-09 XBig12= 1.58D-15 1.72D-09. Estimated number of processors is: 7 CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. 11 vectors produced by pass 12 Test12= 9.04D-14 1.00D-09 XBig12= 1.47D-15 2.12D-09. Estimated number of processors is: 7 CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. 6 vectors produced by pass 13 Test12= 9.04D-14 1.00D-09 XBig12= 1.40D-15 1.65D-09. Estimated number of processors is: 7 CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. 5 vectors produced by pass 14 Test12= 9.04D-14 1.00D-09 XBig12= 1.06D-15 1.24D-09. Estimated number of processors is: 7 CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. 1 vectors produced by pass 15 Test12= 9.04D-14 1.00D-09 XBig12= 8.76D-16 1.40D-09. Estimated number of processors is: 11 InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 1547 with 207 vectors. Estimated number of processors is: 7 CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. Isotropic polarizability for W= 0.000000 478.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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0.24296 0.25182 0.25389 0.25953 0.26287 0.26552 0.26790 0.27279 0.27399 0.27749 0.28110 0.28391 0.28786 0.29272 0.29494 0.29586 0.30189 0.30368 0.30819 0.31198 0.31530 0.32011 0.32396 0.32770 0.32874 0.33338 0.33627 0.34356 0.34533 0.34900 0.35572 0.36028 0.36351 0.36909 0.37313 0.37609 0.37992 0.38418 0.38844 0.38987 0.39090 0.40063 0.40400 0.40851 0.40921 0.41752 0.42484 0.42589 0.43081 0.43386 0.43709 0.43979 0.44379 0.44689 0.45175 0.45286 0.45841 0.45866 0.46050 0.46323 0.46645 0.46752 0.47439 0.47819 0.48113 0.48220 0.48681 0.49051 0.49132 0.49930 0.50212 0.50740 0.51092 0.51745 0.52162 0.52632 0.52853 0.53335 0.53626 0.53880 0.54380 0.55219 0.55410 0.55917 0.56307 0.56568 0.57488 0.57665 0.58207 0.58924 0.59321 0.59381 0.59873 0.60529 0.61001 0.61144 0.61477 0.61940 0.62550 0.62744 0.63177 0.63204 0.63488 0.63629 0.64118 0.64449 0.64528 0.65102 0.65212 0.65359 0.65693 0.66010 0.66522 0.66794 0.66911 0.67537 0.67654 0.67800 0.68016 0.68217 0.68544 0.68785 0.69016 0.69442 0.69769 0.69952 0.70533 0.71161 0.71423 0.71569 0.71823 0.72248 0.72700 0.72885 0.73022 0.73703 0.73936 0.74412 0.74569 0.74836 0.75297 0.75614 0.75927 0.76349 0.77030 0.77410 0.77746 0.77939 0.78203 0.78828 0.79140 0.79410 0.79449 0.79902 0.81041 0.81876 0.82106 0.82488 0.82528 0.83322 0.84252 0.84308 0.84688 0.85633 0.86237 0.87032 0.87886 0.88204 0.88807 0.89369 0.89706 0.90492 0.91147 0.92036 0.92798 0.93059 0.94320 0.95713 0.95849 0.96955 0.98146 0.98855 0.99961 1.00275 1.00793 1.01644 1.02773 1.03166 1.03990 1.04635 1.05797 1.06668 1.07113 1.07201 1.08434 1.08777 1.09763 1.09824 1.10180 1.11110 1.11398 1.11934 1.12552 1.13260 1.13950 1.14438 1.15014 1.15431 1.16193 1.16578 1.17223 1.17544 1.17914 1.18601 1.18990 1.19467 1.19771 1.20179 1.20855 1.20920 1.22045 1.22407 1.22639 1.22861 1.22960 1.23414 1.23598 1.24370 1.24554 1.24890 1.25201 1.25606 1.26165 1.26752 1.27137 1.27519 1.28152 1.28297 1.28870 1.29889 1.30482 1.31364 1.32196 1.32356 1.32564 1.32821 1.33379 1.33650 1.34394 1.34600 1.35519 1.36065 1.36299 1.37941 1.38247 1.39075 1.39558 1.40493 1.41829 1.42979 1.43522 1.45258 1.47476 1.48400 1.48821 1.49259 1.49544 1.51059 1.51484 1.52742 1.53500 1.54048 1.55389 1.57094 1.57712 1.58376 1.59605 1.61583 1.62131 1.63002 1.64062 1.64281 1.64842 1.65032 1.65323 1.65810 1.66356 1.67433 1.67869 1.68036 1.68687 1.69115 1.69626 1.70044 1.70436 1.70730 1.71103 1.71581 1.71701 1.72175 1.72718 1.73374 1.73607 1.73757 1.74208 1.74633 1.74879 1.75045 1.75535 1.75781 1.75991 1.76048 1.76350 1.76963 1.77093 1.77458 1.77830 1.78102 1.78837 1.79106 1.79595 1.79797 1.80204 1.80984 1.81504 1.82212 1.82419 1.83330 1.83957 1.84105 1.85486 1.85767 1.86059 1.86864 1.88207 1.88372 1.88966 1.89993 1.90980 1.91576 1.92374 1.92424 1.93015 1.93288 1.94007 1.94166 1.94648 1.95506 1.96035 1.96466 1.96767 1.97181 1.97509 1.97903 1.98135 1.98291 1.98906 1.99259 1.99697 2.00101 2.00369 2.01427 2.01597 2.01717 2.02194 2.03088 2.03776 2.04190 2.05215 2.05490 2.05950 2.06379 2.07199 2.07755 2.08166 2.08701 2.09229 2.09566 2.10291 2.11296 2.11853 2.12276 2.12499 2.12876 2.13501 2.13794 2.14342 2.15974 2.16564 2.17512 2.17627 2.18297 2.18930 2.19295 2.20339 2.21216 2.21337 2.21781 2.22337 2.23677 2.25008 2.25800 2.25814 2.26353 2.28244 2.29076 2.29619 2.30327 2.30498 2.30872 2.32486 2.33171 2.34201 2.34582 2.35787 2.36528 2.37274 2.37558 2.38826 2.39433 2.39872 2.40105 2.40637 2.41340 2.41654 2.41904 2.43061 2.43344 2.43653 2.44753 2.45527 2.45991 2.48197 2.48988 2.49823 2.50206 2.50748 2.51550 2.51971 2.54623 2.56173 2.57437 2.58537 2.59504 2.59800 2.60100 2.61090 2.61785 2.62292 2.63367 2.63608 2.64369 2.65839 2.67378 2.67557 2.68828 2.69251 2.69532 2.70141 2.70643 2.70907 2.71789 2.72120 2.72468 2.73531 2.74387 2.75103 2.75930 2.76618 2.77066 2.77273 2.77593 2.78418 2.79346 2.79655 2.80141 2.81306 2.83048 2.84989 2.86418 2.88593 2.89446 2.89658 2.90266 2.91045 2.91821 2.93209 2.93827 2.94840 2.96557 2.97310 2.97908 2.98564 2.98827 3.00674 3.01942 3.02490 3.03333 3.04236 3.06531 3.07148 3.07963 3.09031 3.11188 3.11694 3.15088 3.18385 3.18971 3.19554 3.32389 3.33068 3.34839 3.37113 3.47549 3.57240 3.60854 3.62017 3.64448 45.31108 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 Ru Cl Cl S O N N N C H H H C H H H C H C H C H C H C C H H C H H C C H C H C H C H C C H H C C H C H C C H C H C H C C H C H C C H C H C C 0.202583 -0.635362 -0.635917 0.409745 -0.517738 -0.192149 -0.471408 -0.198291 -0.011948 0.051617 0.067399 0.068718 0.006490 0.039862 0.065218 0.111828 0.117726 0.088715 0.017673 -0.000860 0.070375 0.001191 0.013031 -0.007201 0.010688 0.286760 0.027429 0.093594 0.308492 0.107970 -0.010497 -0.021967 0.002830 -0.013803 0.072680 0.003464 0.018578 0.001444 0.105770 0.095086 -0.102647 0.218788 0.019659 0.075274 0.070839 -0.058392 0.023971 -0.022395 -0.028003 0.067975 -0.039097 -0.028464 0.043250 -0.014514 -0.039297 -0.027965 0.063732 -0.008377 -0.026963 -0.010954 -0.028884 0.072973 -0.042236 -0.031848 -0.007074 -0.028605 0.068930 0.070511 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 13 17 19 21 23 25 26 29 32 33 35 37 39 41 42 45 46 48 50 51 53 55 57 58 60 62 63 65 67 68 Ru Cl Cl S O N N N C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C 0.202583 -0.635362 -0.635917 0.409745 -0.517738 -0.192149 -0.471408 -0.198291 0.175786 0.223398 0.206441 0.016813 0.071566 0.005830 0.010688 0.407783 0.405964 -0.021967 -0.010973 0.076143 0.020023 0.200856 -0.102647 0.313722 0.070839 -0.034421 -0.050398 0.067975 -0.067560 0.028736 -0.067262 0.063732 -0.035340 -0.039839 0.072973 -0.074085 -0.035679 0.068930 0.070511 -0.00000 616.769 -59.420 523.946 -39.442 -15.976 293.969 967.778 -128.571 957.281 -81.136 -52.608 513.410 -2.5934 -0.0003 -0.0002 0.0018 2.8760 6.0973 12.6493 25.5278 38.2952 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.6152 25.5114 38.2869 45.3290 55.4651 61.2052 63.0260 93.9606 100.5001 102.8237 118.5194 125.5395 128.6553 134.9464 141.1202 153.5217 164.0186 186.4656 195.2184 209.7916 214.9002 221.3177 231.3244 240.2217 247.2419 248.8538 254.6581 264.1062 271.7236 274.6109 285.6512 302.2443 306.7320 314.7249 320.5492 344.5074 363.8856 373.7879 380.2318 410.5365 422.0663 426.2998 434.8951 444.1230 452.8901 459.7894 474.2224 489.8663 501.7306 516.8100 521.1491 526.7791 531.2727 534.6015 542.8550 565.7671 585.4354 607.1471 647.0774 657.0819 658.8068 663.9492 667.3498 678.4005 688.1679 706.8876 719.2603 741.2154 748.9690 753.5433 770.2788 776.0758 782.4569 782.5060 794.4264 827.4937 834.1996 835.5316 845.7332 869.7426 880.7859 893.9345 903.9067 907.3903 909.2346 918.7039 920.6276 937.9516 939.4858 959.5618 967.1878 969.4506 987.6189 994.3138 996.7391 1000.8172 1004.6946 1010.8819 1019.1613 1020.2226 1024.3459 1025.2116 1032.0703 1043.6649 1053.6911 1060.0000 1073.2251 1076.6049 1078.1687 1095.8103 1106.8145 1122.1720 1127.4938 1128.8205 1135.4154 1160.4779 1165.1735 1166.3421 1188.7365 1192.7247 1207.9315 1224.3012 1244.3608 1244.5878 1257.3085 1264.7848 1275.7022 1275.8586 1293.2108 1302.9212 1306.0281 1312.1960 1314.6690 1322.3131 1336.6485 1341.4276 1362.6044 1368.9109 1379.3446 1401.7175 1406.4169 1410.5482 1423.6690 1425.4091 1428.7687 1431.9791 1433.7088 1441.8824 1443.1045 1452.0650 1456.8992 1466.0939 1471.8600 1478.3022 1500.4095 1507.3385 1514.6494 1525.7581 1537.4664 1556.1230 1600.3761 1620.8195 1627.3195 1642.1767 1651.5130 1660.9892 1664.8542 1666.1629 1688.8212 3055.1689 3059.3249 3065.4617 3067.6181 3077.9320 3115.0181 3124.6284 3167.0342 3172.2526 3173.6000 3174.8202 3179.7298 3180.0917 3183.0844 3188.9902 3189.2170 3190.8934 3191.5683 3191.5713 3191.8128 3194.1165 3197.7834 3200.5009 3203.7368 3210.5717 3211.2484 3212.5648 3214.6842 3217.0650 5.9212 6.3837 5.5647 4.3915 5.6406 5.3907 4.8593 6.4799 12.9815 6.7996 5.0793 6.4767 4.9408 4.8950 6.2890 7.0481 3.6471 4.8814 2.6102 2.2489 4.3008 2.1264 4.1015 4.2334 2.3698 5.1859 3.5516 3.4708 5.1632 4.6882 8.7063 3.2302 8.4337 3.2056 6.3161 4.5276 6.1979 4.4316 3.3820 4.6691 3.5314 4.3497 3.6249 2.9081 2.9157 4.2803 3.6746 3.6736 4.0069 3.5591 3.6174 4.2947 3.5623 4.2001 4.2970 3.2158 4.0328 5.1749 5.1875 4.3805 4.5574 6.8351 4.5484 6.1913 4.3002 7.0117 3.7398 3.5294 2.8492 3.0459 2.2262 1.3391 1.6177 1.4612 2.5173 1.5897 4.4659 4.1215 2.3730 3.7444 2.0629 1.9695 1.3277 1.2678 1.6207 2.7047 1.3914 4.2690 1.6339 1.8260 1.5288 2.2923 1.5612 1.4620 1.4650 4.0970 2.0650 1.3830 1.4151 1.4048 1.3535 1.3722 1.3859 6.6273 6.3226 5.8206 2.2084 1.9958 2.8352 3.0234 2.0250 1.5081 2.0915 1.4664 1.8346 1.2012 1.0971 1.0959 1.4284 1.3840 1.4180 1.3652 2.0049 1.9659 1.6299 1.6332 3.1343 1.9151 1.2031 1.9245 1.7215 2.2937 1.2465 3.6173 1.9131 1.4479 3.4345 2.4217 1.6215 1.0575 1.6760 1.5212 1.0856 1.5478 1.0559 1.4942 2.6237 1.8876 1.1833 3.7165 1.1096 2.4530 2.3434 2.3660 4.1509 2.6778 2.7004 1.3167 3.4090 3.7759 5.0220 6.3361 6.5828 6.6815 6.9188 6.1518 6.1957 6.4728 7.3345 1.0603 1.0290 1.0298 1.0597 1.0678 1.1057 1.1053 1.1018 1.0875 1.0874 1.0872 1.0912 1.1092 1.0918 1.0964 1.0893 1.1069 1.0969 1.0963 1.0995 1.0933 1.0981 1.0933 1.0954 1.1082 1.0949 1.0947 1.0994 1.0999 0.0006 0.0024 0.0048 0.0053 0.0102 0.0119 0.0114 0.0337 0.0773 0.0424 0.0420 0.0601 0.0482 0.0525 0.0738 0.0979 0.0578 0.1000 0.0586 0.0583 0.1170 0.0614 0.1293 0.1439 0.0853 0.1892 0.1357 0.1426 0.2246 0.2083 0.4186 0.1739 0.4675 0.1871 0.3824 0.3166 0.4835 0.3648 0.2881 0.4636 0.3706 0.4657 0.4039 0.3380 0.3523 0.5331 0.4869 0.5194 0.5943 0.5601 0.5789 0.7022 0.5924 0.7072 0.7461 0.6065 0.8144 1.1239 1.2797 1.1143 1.1654 1.7753 1.1935 1.6788 1.1998 2.0643 1.1399 1.1424 0.9417 1.0190 0.7782 0.4752 0.5835 0.5272 0.9360 0.6414 1.8310 1.6952 1.0000 1.6688 0.9429 0.9273 0.6392 0.6150 0.7894 1.3450 0.6948 2.2128 0.8497 0.9906 0.8426 1.2693 0.8972 0.8516 0.8575 2.4178 1.2281 0.8327 0.8660 0.8615 0.8367 0.8497 0.8697 4.2531 4.1359 3.8533 1.4987 1.3629 1.9418 2.1390 1.4616 1.1189 1.5665 1.1009 1.3935 0.9531 0.8776 0.8783 1.1892 1.1600 1.2191 1.2056 1.8291 1.7942 1.5180 1.5393 3.0053 1.8367 1.1855 1.9249 1.7300 2.3269 1.2693 3.7265 2.0138 1.5350 3.7571 2.6737 1.8177 1.2242 1.9532 1.7833 1.2964 1.8529 1.2700 1.8052 3.1775 2.3122 1.4519 4.6170 1.3877 3.1065 2.9910 3.0465 5.5057 3.5847 3.6500 1.8060 4.7478 5.3872 7.5783 9.8070 10.2708 10.6160 11.1185 9.9997 10.1180 10.5871 12.3250 5.8311 5.6743 5.7014 5.8753 5.9601 6.3215 6.3581 6.5113 6.4477 6.4528 6.4562 6.5000 6.6090 6.5177 6.5692 6.5279 6.6402 6.5831 6.5796 6.5996 6.5720 6.6161 6.5982 6.6240 6.7301 6.6520 6.6568 6.6937 6.7069 0.4387 0.4163 1.4885 4.2835 0.6842 0.8457 1.1977 2.6950 0.4843 1.4085 1.0674 3.1829 1.7655 2.1853 1.6533 0.2989 2.3656 0.3891 2.0499 0.5711 0.3581 1.4204 10.2383 10.3546 14.9982 9.9177 3.6160 11.0511 2.8869 0.5452 6.1183 3.4267 9.9989 0.3036 6.1993 8.3368 6.3228 9.2422 2.9443 1.1170 6.7739 54.0078 0.4235 1.3447 6.8147 1.3146 8.9569 0.7403 4.2679 2.8896 7.9607 0.2768 2.7255 1.8346 12.5250 2.6033 8.3782 1.5086 1.2165 9.1604 26.6991 6.4776 6.4721 4.3007 16.1397 0.3891 3.5135 17.5586 3.2067 0.7315 15.3933 1.6042 19.5429 42.8969 17.2239 18.9348 3.2335 2.0897 22.0114 4.8747 2.9104 54.7840 2.1565 11.0780 2.4391 37.8744 4.8091 0.5381 0.1281 5.7953 12.3849 26.0815 1.6777 6.5994 2.7691 2.7584 8.7885 0.6120 0.8636 82.1151 1.0348 0.5227 3.6170 4.3852 32.3914 129.1946 19.0369 0.8058 1.1448 10.9300 6.0035 0.5299 0.5146 0.7255 0.5134 1.3095 1.7009 3.0924 1.6842 2.0432 5.5925 1.5984 0.2592 1.6043 2.2229 1.0796 6.7567 2.2184 3.5706 0.3340 3.4582 0.3620 13.0972 1.4671 3.3743 10.6549 0.0343 11.8757 16.8336 8.0669 11.1099 0.8540 0.1849 1.7025 5.5294 1.7832 4.7398 5.2081 4.8050 0.6031 20.2128 2.7969 16.4836 13.9298 4.8705 41.8485 20.8530 14.0561 1.0808 1.1543 0.3866 1.3752 5.6072 6.0956 7.1087 2.7508 1.5160 5.1936 0.4960 23.5472 1.1315 7.9342 21.9716 12.9099 6.2272 9.9376 56.2142 13.5186 4.3909 0.2100 10.8695 0.9922 17.2863 13.8651 2.5511 1.2972 18.6601 10.5592 1.1526 4.2992 23.8081 2.1725 2.6256 2.2994 14.2724 6.5321 8.7745 6.0960 0.01 0.01 0.00 -0.01 0.02 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