Gaussian 16 GINC-IRENE4619 GANDONVI job AS64L-G16RevC.01 20-Jun-2025 Gaussian 16 3-Jul-2019 AS64L-G16RevC.01 42 42 69 69 702 (5D, 7F) def2TZVP 120 120 C1[X(C15H24O3)] C1[X(C15H24O3)] RPBE1PBE def2TZVP FOpt # PBE1PBE/def2TZVP opt=(maxcycle=1000) freq=noraman scrf=(CPCM,solvent=methanol) 228.15869999999998 0 1 AuxInfo=1/0/N:2;3;4;6;8;9;11;13;14;17;19;22;26;32;38;1;35;41;5;7;10;12;15;16;18;20;21;23;24;25;27;28;29;30;31;33;34;36;37;39;40;42/rA:42nO0C0C0C0H0C0H0C0C0H0C0H0C0C0H0H0C0H0C0H0H0C0H0H0H0C0H0H0H0H0H0C0H0H0O0H0H0C0H0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.2836,-.6209,1.1698;-1.0805,-.6141,.034;-2.5831,-.2314,-.0131;-2.8452,1.2015,-.3458;-3.8834,1.4916,-.4815;-1.8556,2.0748,-.4725;-2.0558,3.1173,-.7094;-.423,1.653,-.2584;-.2599,.2638,-.9279;-.6941,.2906,-1.9315;1.1684,-.2727,-1.0601;1.7724,.4239,-1.6464;1.9444,-.6327,.2355;1.0077,-.8547,1.4528;1.4977,-.4697,2.3551;.893,-1.9278,1.6273;-.3782,-.2098,1.3519;-.951,-.518,2.2304;-.2634,1.3256,1.2543;.6903,1.6754,1.6522;-1.0388,1.8278,1.8358;.5094,2.7355,-.7759;1.561,2.475,-.6553;.3332,3.6751,-.2441;.3329,2.9203,-1.8398;2.7566,-1.9074,-.0129;2.1053,-2.7467,-.2692;3.325,-2.1835,.8807;3.4634,-1.7656,-.833;-3.0334,-.8494,-.7963;-4.1886,-.8344,.921;-1.0126,-2.1084,-.2526;-1.6453,-2.6332,.4751;.0031,-2.4899,-.1424;-1.469,-2.3503,-1.5771;-1.5268,-3.301,-1.7019;1.0954,-1.175,-1.6746;2.9545,.4586,.6097;3.5217,.1071,1.4827;2.4467,1.381,.9027;3.8301,.7124,-.4757;4.4184,1.4284,-.2228; g16 /ccc/products/gaussian-16-C.01/system/default/g16/l1.exe "/ccc/scratch/cont003/gen10977/gandonvi/gaussian/9298576/Gau-2438580.inp" -scrdir="/ccc/scratch/cont003/gen10977/gandonvi/gaussian/9298576/" chk=job.chk mem=110gb nprocshared=64 # PBE1PBE/def2TZVP opt=(maxcycle=1000) freq=noraman scrf=(CPCM,solvent 1/6=1000,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=44,7=101,11=2,25=1,30=1,70=2101,71=1,72=3,74=-13/1,2,3 4//1 5/5=2,38=5,53=3/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/6=1000,18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=44,7=101,11=2,25=1,30=1,70=2105,71=1,72=3,74=-13/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=3/2 7//1,2,3,16 1/6=1000,18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 job 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 1 1 2 2 2 2 3 3 4 4 6 6 8 8 8 9 9 11 11 11 13 13 13 14 14 14 17 17 19 19 22 22 22 26 26 26 32 32 32 35 38 38 38 41 3 31 3 9 17 32 4 30 5 6 7 8 9 19 22 10 11 12 13 37 14 26 38 15 16 17 18 19 20 21 23 24 25 27 28 29 33 34 35 36 39 40 41 42 1.4288 0.9625 1.5513 1.5393 1.5471 1.523 1.4942 1.0946 1.0865 1.3259 1.0877 1.5086 1.5507 1.5559 1.5195 1.0938 1.5315 1.0926 1.5526 1.0941 1.552 1.5317 1.5333 1.0965 1.0932 1.5319 1.0931 1.5428 1.091 1.0916 1.0901 1.0939 1.0942 1.0929 1.0944 1.0919 1.0978 1.0906 1.4216 0.9606 1.0988 1.0929 1.4175 0.9606 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 3 9 9 17 1 1 1 2 2 4 3 3 5 4 4 7 6 6 6 9 9 19 2 2 2 8 8 10 9 9 9 12 12 13 11 11 11 14 14 26 13 13 13 15 15 16 2 2 2 14 14 18 8 8 8 17 17 20 8 8 8 23 23 24 13 13 13 27 27 28 2 2 2 33 33 34 32 13 13 13 39 39 40 38 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 26 26 26 26 26 26 32 32 32 32 32 32 35 38 38 38 38 38 38 41 31 9 17 32 17 32 32 2 4 30 4 30 30 5 6 6 7 8 8 9 19 22 19 22 22 8 10 11 10 11 11 12 13 37 13 37 37 14 26 38 26 38 38 15 16 17 16 17 17 14 18 19 18 19 19 17 20 21 20 21 21 23 24 25 24 25 25 27 28 29 28 29 29 33 34 35 34 35 35 36 39 40 41 40 41 41 42 107.9055 110.8989 113.6461 106.2253 98.126 114.7244 113.3558 112.4924 111.0834 103.6978 114.4044 106.3163 108.0551 116.8382 121.4695 121.6921 120.9799 120.7296 118.2744 106.8024 107.1101 109.5853 102.7349 115.2518 114.7109 100.6648 112.0697 110.5664 109.4169 116.6932 107.4336 109.7894 118.3822 105.9717 108.6187 105.1473 108.11 112.7088 108.8237 111.5848 109.1592 107.9382 106.4135 108.9925 109.2001 115.7315 105.0872 108.0999 109.1961 110.904 111.9066 103.8801 107.6053 110.8423 111.7424 105.2678 112.1383 110.3798 111.1626 111.795 106.2077 112.5867 110.3348 110.6402 107.8656 107.6726 107.5536 111.171 110.6682 110.9157 107.8976 108.0107 108.0499 108.5797 111.4498 109.1461 107.6106 110.564 109.482 107.9866 107.8344 111.1034 110.3358 107.2673 110.2844 109.9475 108.0712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 31 31 31 9 9 9 17 17 17 32 32 32 3 3 3 17 17 17 32 32 32 3 3 3 9 9 9 32 32 32 3 3 3 9 9 9 17 17 17 1 1 2 2 30 30 3 3 5 5 4 4 4 7 7 7 6 6 6 19 19 19 22 22 22 6 6 6 9 9 9 22 22 22 6 6 6 9 9 9 19 19 19 2 2 2 8 8 8 10 10 10 9 9 9 12 12 12 37 37 37 11 11 11 26 26 26 38 38 38 11 11 11 14 14 14 38 38 38 11 11 11 14 14 14 26 26 26 13 13 13 15 15 15 16 16 16 2 2 2 14 14 14 18 18 18 2 33 34 13 39 40 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 32 32 32 38 38 38 3 3 3 3 3 3 3 3 3 3 3 3 9 9 9 9 9 9 9 9 9 17 17 17 17 17 17 17 17 17 32 32 32 32 32 32 32 32 32 4 4 4 4 4 4 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 26 26 26 26 26 26 26 26 26 38 38 38 38 38 38 38 38 38 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 35 35 35 41 41 41 2 4 30 1 4 30 1 4 30 1 4 30 8 10 11 8 10 11 8 10 11 14 18 19 14 18 19 14 18 19 33 34 35 33 34 35 33 34 35 5 6 5 6 5 6 7 8 7 8 9 19 22 9 19 22 2 10 11 2 10 11 2 10 11 17 20 21 17 20 21 17 20 21 23 24 25 23 24 25 23 24 25 12 13 37 12 13 37 12 13 37 14 26 38 14 26 38 14 26 38 15 16 17 15 16 17 15 16 17 27 28 29 27 28 29 27 28 29 39 40 41 39 40 41 39 40 41 2 18 19 2 18 19 2 18 19 8 20 21 8 20 21 8 20 21 36 36 36 42 42 42 -148.0762 82.2132 -33.6267 -157.5426 -29.5611 89.6112 -48.1304 79.8511 -160.9766 77.1897 -154.8288 -35.6565 65.84 -50.352 -170.1815 -53.3828 -169.5748 70.5957 -173.8219 69.9861 -49.8434 168.6547 48.4853 -72.2213 -74.2236 165.607 44.9005 47.2337 -72.9357 166.3577 -55.9797 -174.3393 64.6154 -178.8685 62.772 -58.2734 69.518 -48.8415 -169.8869 -56.8982 123.2852 174.4081 -5.4085 56.2189 -123.5977 -179.6532 -1.137 0.5391 179.0553 41.3187 -68.1863 166.7991 -140.1257 110.3693 -14.6453 -70.6598 47.4897 169.684 41.8799 160.0295 -77.7762 167.363 -74.4875 47.7068 98.6771 -140.3214 -22.1185 -13.6354 107.3662 -134.431 -139.4697 -18.4681 99.7347 -179.349 60.0857 -58.8156 -58.8809 -179.4462 61.6525 60.1546 -60.4106 -179.3119 -173.1635 -47.7078 73.7679 -58.9654 66.4903 -172.034 64.2578 -170.2865 -48.8108 19.7152 140.9493 -101.9271 145.7375 -93.0284 24.0952 -100.6665 20.5676 137.6911 -143.6971 102.0135 -21.6508 95.2599 -19.0296 -142.6938 -20.0108 -134.3003 102.0355 -60.6866 179.4239 59.5106 62.6952 -57.1943 -177.1076 178.9427 59.0531 -60.8602 -175.5495 67.1668 -55.0435 60.0866 -57.1971 -179.4074 -56.977 -174.2607 63.529 52.5492 175.2468 -62.2969 175.0695 -62.2329 60.2234 -71.1172 51.5804 174.0367 -19.4755 -141.1135 100.3872 99.6907 -21.9473 -140.4465 -140.2926 98.0694 -20.4298 -172.8354 -53.4631 64.9274 177.2219 -63.7523 54.3336 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 792 A 702 A 1110 792 1556.9286249531 42 1.00e+00 60 F Berny optimization. local minimum Step number 12 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00150 0.00344 0.00367 0.00476 0.00505 0.00535 0.00570 0.00880 0.00998 0.01244 0.01373 0.01455 0.01902 0.02057 0.02580 0.02874 0.03232 0.03268 0.03584 0.03801 0.04096 0.04288 0.04540 0.04671 0.04693 0.04778 0.04909 0.04960 0.05119 0.05378 0.05444 0.05500 0.05520 0.05556 0.05697 0.05827 0.05957 0.05988 0.06068 0.06463 0.06574 0.06695 0.07128 0.07592 0.08023 0.08102 0.08680 0.08817 0.09033 0.09340 0.09637 0.10458 0.10861 0.11284 0.11437 0.12832 0.13658 0.13888 0.14032 0.15387 0.15779 0.15905 0.15993 0.16000 0.16000 0.16002 0.16009 0.16013 0.16021 0.16064 0.16259 0.17206 0.17367 0.18742 0.21869 0.22131 0.22289 0.23163 0.24216 0.25336 0.26940 0.27108 0.27277 0.28173 0.28702 0.29213 0.29419 0.29888 0.30492 0.30629 0.31385 0.32084 0.33814 0.33902 0.34061 0.34309 0.34330 0.34341 0.34363 0.34369 0.34423 0.34482 0.34515 0.34546 0.34593 0.34619 0.34676 0.34903 0.34951 0.35008 0.35102 0.35300 0.35810 0.41946 0.42819 0.44046 0.55042 0.55338 0.55349 0.55868 -1.91177827e-09 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 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 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 2.70754 1.81673 2.91811 2.90845 2.92627 2.87949 2.82712 2.07407 2.05483 2.50427 2.05565 2.85042 2.92998 2.94049 2.87141 2.06710 2.89443 2.06474 2.93426 2.06757 2.93253 2.89450 2.89731 2.07241 2.06618 2.89403 2.06166 2.91387 2.06205 2.06177 2.05997 2.06733 2.06794 2.06532 2.06818 2.06351 2.07385 2.06063 2.68700 1.81535 2.07654 2.06516 2.67911 1.81522 1.87965 1.93564 1.98022 1.85739 1.71317 2.00042 1.97903 1.89099 1.94401 1.88682 1.99926 1.85610 1.88172 2.04257 2.12081 2.11969 2.11383 2.10335 2.06562 1.86398 1.86833 1.91323 1.79254 2.01118 2.00332 1.75836 1.95714 1.92793 1.91028 2.03580 1.87476 1.91512 2.06714 1.84988 1.89569 1.83497 1.88680 1.96654 1.89930 1.94756 1.90623 1.88360 1.85715 1.90161 1.90564 2.02058 1.83344 1.88668 1.90664 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1.28780 -1.02940 1.15993 -3.00228 1.12118 -2.97268 -0.85170 0.34463 2.46147 -1.77768 2.54337 -1.62298 0.42106 -1.75749 0.35934 2.40338 -2.50864 1.78113 -0.37860 1.66166 -0.33176 -2.49149 -0.35046 -2.34388 1.77958 -1.05918 3.13182 1.03888 1.09414 -0.99804 -3.09098 3.12320 1.03101 -1.06193 -3.06381 1.17253 -0.96075 1.04972 -0.99712 -3.13039 -0.99443 -3.04128 1.10863 0.91734 3.05816 -1.08551 3.05530 -1.08706 1.05246 -1.24185 0.89897 3.03849 -0.34051 -2.46479 1.74811 1.73746 -0.38683 -2.45711 -2.43735 1.72155 -0.34873 -3.03267 -0.94736 1.11949 3.09107 -1.11477 0.94629 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000001 0.000775 0.000060 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.830770e-09 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 1 1 2 2 2 2 3 3 4 4 6 6 8 8 8 9 9 11 11 11 13 13 13 14 14 14 17 17 19 19 22 22 22 26 26 26 32 32 32 35 38 38 38 41 3 31 3 9 17 32 4 30 5 6 7 8 9 19 22 10 11 12 13 37 14 26 38 15 16 17 18 19 20 21 23 24 25 27 28 29 33 34 35 36 39 40 41 42 1.4328 0.9614 1.5442 1.5391 1.5485 1.5238 1.496 1.0976 1.0874 1.3252 1.0878 1.5084 1.5505 1.556 1.5195 1.0939 1.5317 1.0926 1.5527 1.0941 1.5518 1.5317 1.5332 1.0967 1.0934 1.5315 1.091 1.542 1.0912 1.091 1.0901 1.094 1.0943 1.0929 1.0944 1.092 1.0974 1.0904 1.4219 0.9606 1.0989 1.0928 1.4177 0.9606 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 3 9 9 17 1 1 1 2 2 4 3 3 5 4 4 7 6 6 6 9 9 19 2 2 2 8 8 10 9 9 9 12 12 13 11 11 11 14 14 26 13 13 13 15 15 16 2 2 2 14 14 18 8 8 8 17 17 20 8 8 8 23 23 24 13 13 13 27 27 28 2 2 2 33 33 34 32 13 13 13 39 39 40 38 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 26 26 26 26 26 26 32 32 32 32 32 32 35 38 38 38 38 38 38 41 31 9 17 32 17 32 32 2 4 30 4 30 30 5 6 6 7 8 8 9 19 22 19 22 22 8 10 11 10 11 11 12 13 37 13 37 37 14 26 38 26 38 38 15 16 17 16 17 17 14 18 19 18 19 19 17 20 21 20 21 21 23 24 25 24 25 25 27 28 29 28 29 29 33 34 35 34 35 35 36 39 40 41 40 41 41 42 107.6958 110.9039 113.4584 106.4203 98.1577 114.6159 113.3899 108.346 111.3834 108.107 114.5491 106.3469 107.8147 117.0306 121.5135 121.4493 121.1137 120.5132 118.3512 106.7984 107.0475 109.62 102.7047 115.232 114.7817 100.7464 112.1358 110.4625 109.451 116.6429 107.4159 109.7281 118.4382 105.9905 108.6149 105.1363 108.1058 112.6747 108.8219 111.5867 109.2186 107.9225 106.4069 108.9542 109.185 115.7705 105.0486 108.0988 109.2423 110.817 111.5162 103.8168 108.3648 110.9062 111.4105 105.3839 112.0951 110.3357 111.2605 111.4047 106.4537 112.6133 110.3181 110.6607 107.8513 107.671 107.5367 111.1779 110.6591 110.9391 107.8861 108.0046 108.0452 108.621 111.2953 109.2588 107.6625 110.5402 109.4523 107.9414 107.8256 111.0804 110.3684 107.2751 110.2656 109.9562 108.0602 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 31 31 31 9 9 9 17 17 17 32 32 32 3 3 3 17 17 17 32 32 32 3 3 3 9 9 9 32 32 32 3 3 3 9 9 9 17 17 17 1 1 2 2 30 30 3 3 5 5 4 4 4 7 7 7 6 6 6 19 19 19 22 22 22 6 6 6 9 9 9 22 22 22 6 6 6 9 9 9 19 19 19 2 2 2 8 8 8 10 10 10 9 9 9 12 12 12 37 37 37 11 11 11 26 26 26 38 38 38 11 11 11 14 14 14 38 38 38 11 11 11 14 14 14 26 26 26 13 13 13 15 15 15 16 16 16 2 2 2 14 14 14 18 18 18 2 33 34 13 39 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 32 32 32 38 38 3 3 3 3 3 3 3 3 3 3 3 3 9 9 9 9 9 9 9 9 9 17 17 17 17 17 17 17 17 17 32 32 32 32 32 32 32 32 32 4 4 4 4 4 4 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 26 26 26 26 26 26 26 26 26 38 38 38 38 38 38 38 38 38 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 35 35 35 41 41 2 4 30 1 4 30 1 4 30 1 4 30 8 10 11 8 10 11 8 10 11 14 18 19 14 18 19 14 18 19 33 34 35 33 34 35 33 34 35 5 6 5 6 5 6 7 8 7 8 9 19 22 9 19 22 2 10 11 2 10 11 2 10 11 17 20 21 17 20 21 17 20 21 23 24 25 23 24 25 23 24 25 12 13 37 12 13 37 12 13 37 14 26 38 14 26 38 14 26 38 15 16 17 15 16 17 15 16 17 27 28 29 27 28 29 27 28 29 39 40 41 39 40 41 39 40 41 2 18 19 2 18 19 2 18 19 8 20 21 8 20 21 8 20 21 36 36 36 42 42 -164.4968 68.6387 -49.6366 -154.6524 -29.6388 89.3399 -45.3032 79.7104 -161.3109 80.0799 -154.9066 -35.9279 65.747 -50.5561 -170.3361 -53.2811 -169.5841 70.6359 -173.7328 69.9641 -49.8158 168.6386 47.8274 -72.2414 -74.2881 164.9008 44.832 47.0755 -73.7356 166.1956 -55.8603 -174.2177 64.7981 -178.829 62.8135 -58.1706 69.5645 -48.7929 -169.7771 -62.4645 118.4516 174.1366 -4.9473 55.9864 -123.0975 179.9675 -1.7636 0.9241 179.1929 41.6803 -67.762 167.1553 -140.0039 110.5539 -14.5288 -70.7201 47.5592 169.7206 41.736 160.0153 -77.8232 167.2741 -74.4466 47.7149 98.7669 -140.0624 -21.6076 -13.5051 107.6656 -133.8795 -139.3356 -18.1649 100.2899 -179.3658 60.0809 -58.8017 -58.8904 -179.4437 61.6737 60.1448 -60.4085 -179.2911 -173.1774 -47.7373 73.7855 -58.981 66.4591 -172.0182 64.2375 -170.3224 -48.7996 19.746 141.0318 -101.8528 145.7245 -92.9897 24.1258 -100.6964 20.5894 137.7048 -143.7348 102.0503 -21.6923 95.2054 -19.0095 -142.7521 -20.0801 -134.295 101.9624 -60.6859 179.4405 59.5238 62.6905 -57.1831 -177.0998 178.9458 59.0722 -60.8445 -175.5425 67.1825 -55.0457 60.1463 -57.1286 -179.3568 -56.9752 -174.2501 63.5217 52.5598 175.2198 -62.195 175.0563 -62.2837 60.3015 -71.1528 51.5072 174.0924 -19.5109 -141.2242 100.1582 99.5481 -22.1652 -140.7828 -139.6514 98.6353 -19.9823 -173.7677 -54.2885 64.133 177.1002 -63.8763 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.15869999999998 AuxInfo=1/0/N:2;3;4;6;8;9;11;13;14;17;19;22;26;32;38;1;35;41;5;7;10;12;15;16;18;20;21;23;24;25;27;28;29;30;31;33;34;36;37;39;40;42/rA:42nO0C0C0C0H0C0H0C0C0H0C0H0C0C0H0H0C0H0C0H0H0C0H0H0H0C0H0H0H0H0H0C0H0H0O0H0H0C0H0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.2836,-.6209,1.1698;-1.0805,-.6141,.034;-2.5831,-.2314,-.0131;-2.8452,1.2015,-.3458;-3.8834,1.4916,-.4815;-1.8556,2.0748,-.4725;-2.0558,3.1173,-.7094;-.423,1.653,-.2584;-.2599,.2638,-.9279;-.6941,.2906,-1.9315;1.1684,-.2727,-1.0601;1.7724,.4239,-1.6464;1.9444,-.6327,.2355;1.0077,-.8547,1.4528;1.4977,-.4696,2.3551;.893,-1.9278,1.6273;-.3782,-.2098,1.3519;-.951,-.518,2.2304;-.2634,1.3256,1.2543;.6903,1.6754,1.6522;-1.0388,1.8278,1.8358;.5094,2.7355,-.7759;1.561,2.475,-.6553;.3332,3.6751,-.2441;.3329,2.9203,-1.8398;2.7566,-1.9074,-.0128;2.1053,-2.7467,-.2692;3.325,-2.1835,.8807;3.4634,-1.7656,-.833;-3.0334,-.8494,-.7963;-4.1886,-.8344,.921;-1.0126,-2.1084,-.2526;-1.6453,-2.6331,.4751;.0031,-2.4899,-.1425;-1.469,-2.3503,-1.5771;-1.5268,-3.301,-1.7019;1.0954,-1.175,-1.6746;2.9545,.4586,.6097;3.5217,.1071,1.4827;2.4467,1.381,.9027;3.8301,.7124,-.4757;4.4184,1.4284,-.2228; 0.000000 2.478713 0.000000 1.428833 1.551298 0.000000 2.410426 2.560185 1.494188 0.000000 2.747545 3.543405 2.208826 1.086489 0.000000 3.464570 2.843850 2.461552 1.325933 2.110028 0.000000 4.360386 3.927745 3.460794 2.103754 2.456613 1.087661 0.000000 3.923464 2.378560 2.877050 2.465422 3.471286 1.508617 2.239077 0.000000 3.784968 1.539259 2.545473 2.810961 3.851742 2.456260 3.378657 1.550725 0.000000 4.141813 2.197968 2.742497 2.823328 3.703504 2.580923 3.367196 2.174637 1.093844 0.000000 4.991418 2.524082 3.895088 4.334981 5.382160 3.873060 4.691562 2.623711 1.531481 2.132067 0.000000 5.881018 3.469896 4.697659 4.859890 5.872396 4.155264 4.773692 2.873575 2.161557 2.486580 1.092627 0.000000 5.310884 3.031653 4.552061 5.161605 6.244180 4.719314 5.563930 3.327669 2.648881 3.537055 1.552603 2.165095 0.000000 4.306998 2.536032 3.928249 4.723062 5.759273 4.526285 5.462339 3.356202 2.919944 3.957535 2.584490 3.438744 1.551962 0.000000 4.928371 3.472068 4.724171 5.380311 6.391297 5.070896 5.906338 3.876266 3.795455 4.874155 3.436708 4.109241 2.172243 1.096533 0.000000 4.400163 2.856365 4.201358 5.259160 6.241192 5.290017 6.293506 4.255567 3.558274 4.483890 3.168134 4.125589 2.172457 1.093192 1.738241 0.000000 2.940018 1.547102 2.593315 3.310572 4.306110 3.275786 4.258324 2.462822 2.331537 3.336375 2.865978 3.743895 2.611442 1.531892 2.143082 2.154767 0.000000 2.564490 2.202357 2.789110 3.630602 4.471227 3.853156 4.804034 3.344647 3.326295 4.247589 3.921728 4.830566 3.518010 2.134145 2.452364 2.398266 1.093123 0.000000 3.594139 2.432918 3.067836 3.039912 4.018051 2.465355 3.206059 1.555914 2.426803 3.377293 3.156117 3.656725 3.122060 2.531576 2.745236 3.472887 1.542840 2.196533 0.000000 4.614924 3.315983 4.138132 4.088507 5.050238 3.339942 3.898370 2.211422 3.090699 4.083793 3.373477 3.690269 2.984457 2.557684 2.397328 3.608934 2.187658 2.799862 1.090957 0.000000 3.388082 3.034976 3.169199 2.900798 3.684403 2.460956 3.029040 2.189837 3.269683 4.083450 4.203587 4.690379 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0.57666 0.58200 0.59040 0.59552 0.60446 0.61174 0.61590 0.62555 0.63118 0.63345 0.64373 0.65624 0.66102 0.66493 0.67587 0.67997 0.68600 0.70097 0.70231 0.71002 0.71975 0.72458 0.74568 0.74880 0.75770 0.76092 0.77970 0.79295 0.80496 0.82278 0.82588 0.82976 0.83929 0.85223 0.86215 0.87539 0.87811 0.88747 0.89299 0.91288 0.91796 0.92767 0.93669 0.94467 0.95216 0.95544 0.96568 0.97524 0.98490 0.98765 0.99383 1.00459 1.00919 1.01639 1.02705 1.03678 1.04581 1.05734 1.06469 1.07006 1.08029 1.08437 1.09592 1.09866 1.11156 1.11476 1.12441 1.13867 1.14445 1.15678 1.16672 1.17308 1.17927 1.18319 1.20104 1.20938 1.21589 1.24178 1.25212 1.25759 1.26555 1.27645 1.28300 1.29142 1.30279 1.30980 1.32020 1.32579 1.33167 1.33692 1.34398 1.35177 1.35982 1.37369 1.37654 1.38422 1.39218 1.40426 1.41114 1.42040 1.42890 1.44681 1.45184 1.46245 1.46708 1.48934 1.49559 1.49648 1.50829 1.51107 1.51990 1.53886 1.55473 1.55602 1.56874 1.57067 1.58061 1.58999 1.60169 1.60378 1.61219 1.61755 1.61995 1.62872 1.63097 1.64388 1.65254 1.65444 1.66001 1.66355 1.67439 1.68154 1.69053 1.69892 1.70486 1.71542 1.72755 1.73228 1.73733 1.74480 1.75925 1.77334 1.78309 1.78993 1.81083 1.81759 1.83476 1.84284 1.84529 1.86753 1.87053 1.88222 1.88809 1.89426 1.91400 1.91712 1.92758 1.93645 1.95316 1.96687 1.97204 1.97938 1.99563 2.00785 2.01082 2.02213 2.02710 2.03728 2.04523 2.04751 2.05844 2.06413 2.07817 2.08838 2.10099 2.10873 2.11317 2.11724 2.14334 2.15214 2.15860 2.16594 2.17944 2.19098 2.19429 2.19855 2.20636 2.21532 2.21755 2.22870 2.23393 2.23942 2.24480 2.27173 2.28349 2.28580 2.29287 2.29983 2.30803 2.31528 2.32176 2.33031 2.33406 2.34441 2.35026 2.36520 2.37557 2.37823 2.39120 2.40026 2.42126 2.42275 2.43282 2.44068 2.44360 2.45157 2.46453 2.47237 2.47660 2.48535 2.49707 2.50106 2.50614 2.51208 2.52080 2.52178 2.53337 2.54225 2.55572 2.57596 2.58267 2.58647 2.59365 2.60801 2.61667 2.62066 2.62622 2.64697 2.65221 2.66401 2.67042 2.67769 2.68830 2.69114 2.69512 2.70397 2.71842 2.72055 2.72821 2.73310 2.74052 2.74798 2.75869 2.77269 2.77364 2.77410 2.78311 2.79702 2.80230 2.80588 2.81102 2.82396 2.82945 2.83484 2.84189 2.86072 2.87040 2.87963 2.88885 2.89404 2.90647 2.90913 2.90998 2.92403 2.93644 2.94342 2.95458 2.95539 2.95990 2.97453 2.97792 2.99493 3.00427 3.01134 3.01875 3.04023 3.04775 3.05427 3.06065 3.06308 3.08221 3.08714 3.10208 3.10895 3.11715 3.12160 3.13488 3.13920 3.15390 3.16004 3.16265 3.17895 3.18408 3.19234 3.19598 3.21136 3.22033 3.22921 3.23444 3.23908 3.24716 3.25283 3.26327 3.26658 3.28520 3.29834 3.31181 3.31632 3.31818 3.32726 3.33018 3.33574 3.33941 3.34175 3.35385 3.36331 3.36425 3.37002 3.38090 3.38807 3.40360 3.40564 3.40995 3.42678 3.43147 3.43606 3.44014 3.44865 3.46175 3.46827 3.47839 3.48156 3.49941 3.50505 3.51343 3.51906 3.52760 3.55186 3.56186 3.57041 3.58365 3.59024 3.60584 3.61140 3.62352 3.63636 3.64958 3.65594 3.66178 3.67065 3.68423 3.68992 3.70293 3.71457 3.72246 3.73960 3.75002 3.75793 3.76535 3.77747 3.78005 3.79202 3.79995 3.80867 3.81512 3.82569 3.83361 3.84732 3.86271 3.87545 3.88420 3.90749 3.91400 3.92590 3.94490 3.94689 3.95032 3.96065 3.97355 3.99429 4.00045 4.01371 4.03104 4.03509 4.04641 4.05907 4.07924 4.08285 4.10367 4.11141 4.12323 4.13484 4.14805 4.16052 4.17163 4.17948 4.19545 4.19861 4.22211 4.22728 4.24488 4.26235 4.27456 4.28015 4.28449 4.30800 4.32698 4.33012 4.34143 4.35924 4.36672 4.38925 4.39131 4.40745 4.42334 4.42849 4.45048 4.45350 4.46149 4.48606 4.49803 4.51287 4.51962 4.52713 4.54511 4.55450 4.57386 4.57892 4.59920 4.61636 4.62314 4.63227 4.66026 4.67714 4.70430 4.70987 4.73633 4.75619 4.77725 4.78272 4.81609 4.83668 4.85677 4.89144 4.90750 4.92598 4.94646 4.95922 4.98457 5.01147 5.02699 5.05615 5.09561 5.11659 5.13150 5.15209 5.17490 5.20634 5.22267 5.24976 5.30017 5.30766 5.32668 5.33081 5.35648 5.40558 5.41133 5.41424 5.42122 5.46777 5.49992 5.51197 5.54323 5.54579 5.76849 5.78794 5.80656 5.81051 5.82872 5.84747 5.94617 5.95014 5.97119 6.34730 6.35545 6.36426 6.53154 6.54322 6.56214 6.73788 6.74501 6.77481 6.79247 6.81035 6.87944 7.02792 7.03468 7.06007 7.21819 7.22298 7.23618 22.48115 22.55476 22.57352 22.64964 22.67473 22.74789 22.77739 22.80394 22.86101 22.87277 22.91934 23.01598 23.08608 23.10549 23.21102 44.07952 44.13199 44.26485 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 O C C C H C H C C H C H C C H H C H C H H C H H H C H H H H H C H H O H H C H H O H -0.489298 0.296780 0.050780 -0.223858 0.125970 -0.396155 0.116333 0.310779 -0.029803 0.080215 -0.345829 0.136662 0.160377 -0.349917 0.123755 0.139368 0.004262 0.083526 -0.262610 0.105917 0.101042 -0.452527 0.141007 0.133584 0.131320 -0.439895 0.132173 0.126768 0.134982 0.097659 0.326109 -0.175543 0.115551 0.115000 -0.483676 0.330524 0.127253 -0.179640 0.123121 0.115443 -0.490127 0.332621 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0237 -0.1530 1.2574 1.2669 -100.0888 -98.6221 -116.7608 7.4889 6.7402 1.8015 5.0685 6.5351 -11.6036 7.4889 6.7402 1.8015 -39.1702 -40.3134 -0.0306 -3.1026 19.7298 19.7289 9.2401 -4.9768 -14.4643 0.2666 -2406.0281 -1428.0083 -747.1010 206.6817 27.7093 114.4583 73.6997 -5.8504 16.5613 -683.9056 -632.4045 -376.9277 8.0731 22.8595 15.3941 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -811.0498969 5.097E-9 2.917E-6 3.6378228,4.9424029,-8.5802257,5.5581436,5.0558735,1.387992 C01 [X(C15H24O3)] 0.0073169 -0.0595612 0.4948185 0.000011337 -0.000007383 0.000005112 -0.000009550 -0.000004423 0.000007278 -0.000001199 0.000003666 0.000001059 -0.000001522 0.000003143 0.000000264 -0.000000767 0.000000607 0.000004810 -0.000006066 -0.000003015 0.000003086 0.000000154 0.000001240 0.000004035 0.000001939 -0.000002857 -0.000004382 0.000001033 0.000005898 0.000002677 -0.000003083 -0.000000484 0.000000883 -0.000002245 0.000000114 -0.000002546 -0.000002125 0.000000186 -0.000001549 0.000000062 -0.000000491 -0.000000690 -0.000002264 0.000001277 -0.000002171 0.000003341 -0.000000047 -0.000001428 0.000003060 -0.000000644 -0.000001179 0.000005708 -0.000004333 0.000004152 0.000001772 0.000000693 -0.000000392 0.000000671 0.000005589 0.000004185 0.000002123 -0.000001496 -0.000001118 0.000002520 -0.000000760 0.000000252 -0.000002457 -0.000000178 0.000000047 -0.000000171 0.000000393 -0.000001147 -0.000000441 -0.000000035 -0.000000198 -0.000002909 -0.000000229 0.000000090 0.000000320 0.000000204 -0.000004093 0.000000015 0.000000093 -0.000002399 0.000001135 0.000000600 -0.000003949 -0.000000933 0.000000565 -0.000003869 0.000000231 -0.000002507 0.000004286 0.000000068 0.000001416 0.000004205 -0.000001705 -0.000002353 0.000003132 0.000001886 -0.000000226 0.000001265 0.000001080 0.000001682 -0.000000109 0.000002401 -0.000000044 -0.000000004 -0.000004864 0.000000035 0.000003034 -0.000001159 0.000000065 -0.000001172 0.000001005 0.000000640 -0.000002610 0.000001666 0.000001073 -0.000004523 0.000000408 0.000000691 -0.000003547 -0.000001217 0.000002084 -0.000006290 0.000000744 -0.000000450 -0.000004485 228.15869999999998 AuxInfo=1/0/N:2;3;4;6;8;9;11;13;14;17;19;22;26;32;38;1;35;41;5;7;10;12;15;16;18;20;21;23;24;25;27;28;29;30;31;33;34;36;37;39;40;42/rA:42nO0C0C0C0H0C0H0C0C0H0C0H0C0C0H0H0C0H0C0H0H0C0H0H0H0C0H0H0H0H0H0C0H0H0O0H0H0C0H0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.181,-.6203,1.2164;-1.0837,-.6244,.0199;-2.5801,-.2462,-.0293;-2.8481,1.1891,-.355;-3.8867,1.4781,-.4969;-1.8627,2.066,-.4833;-2.065,3.1081,-.7207;-.4306,1.6463,-.2639;-.2623,.2591,-.9358;-.6908,.2873,-1.9418;1.1681,-.274,-1.0617;1.7727,.4258,-1.6434;1.9395,-.6351,.2366;.9974,-.8625,1.4486;1.4829,-.4787,2.3541;.8853,-1.9365,1.6201;-.3891,-.2207,1.3438;-.9753,-.525,2.2121;-.2792,1.3144,1.2488;.6701,1.6689,1.6537;-1.0641,1.8062,1.8253;.5029,2.731,-.7745;1.5544,2.472,-.6495;.3228,3.6691,-.2413;.3312,2.9185,-1.8389;2.7572,-1.9062,-.0118;2.1101,-2.7471,-.2736;3.3222,-2.183,.8838;3.4676,-1.76,-.8281;-3.0277,-.8596,-.8218;-4.1346,-.6133,1.0946;-1.0069,-2.1178,-.2726;-1.6405,-2.6492,.449;.0108,-2.492,-.1577;-1.4531,-2.3591,-1.6009;-1.4907,-3.31,-1.7323;1.1007,-1.1749,-1.6789;2.9441,.4584,.6185;3.5085,.1061,1.493;2.4315,1.3779,.912;3.8244,.7188,-.4618;4.4074,1.4374,-.2043; Gaussian 16 GINC-IRENE4619 GANDONVI job AS64L-G16RevC.01 120 C1[X(C15H24O3)] RPBE1PBE def2TZVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPBE1PBE/def2TZVPFreq 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 0 228.15869999999998 AuxInfo=1/0/N:2;3;4;6;8;9;11;13;14;17;19;22;26;32;38;1;35;41;5;7;10;12;15;16;18;20;21;23;24;25;27;28;29;30;31;33;34;36;37;39;40;42/rA:42nO0C0C0C0H0C0H0C0C0H0C0H0C0C0H0H0C0H0C0H0H0C0H0H0H0C0H0H0H0H0H0C0H0H0O0H0H0C0H0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.181,-.6203,1.2164;-1.0837,-.6244,.0199;-2.5801,-.2462,-.0293;-2.8481,1.1891,-.355;-3.8867,1.4781,-.4969;-1.8627,2.066,-.4833;-2.065,3.1081,-.7207;-.4306,1.6463,-.2639;-.2623,.2591,-.9358;-.6908,.2873,-1.9419;1.1681,-.274,-1.0617;1.7727,.4258,-1.6434;1.9395,-.6351,.2366;.9974,-.8625,1.4486;1.4829,-.4787,2.3541;.8853,-1.9365,1.6201;-.3891,-.2207,1.3438;-.9753,-.525,2.2121;-.2792,1.3144,1.2488;.6701,1.6689,1.6537;-1.0641,1.8062,1.8253;.5029,2.731,-.7745;1.5544,2.472,-.6495;.3228,3.6691,-.2413;.3312,2.9185,-1.8389;2.7572,-1.9062,-.0118;2.1101,-2.7471,-.2736;3.3222,-2.183,.8838;3.4676,-1.76,-.8281;-3.0277,-.8596,-.8218;-4.1346,-.6133,1.0946;-1.0069,-2.1178,-.2726;-1.6405,-2.6492,.449;.0108,-2.492,-.1577;-1.4531,-2.3591,-1.6009;-1.4907,-3.31,-1.7323;1.1007,-1.1749,-1.6789;2.9441,.4584,.6185;3.5085,.1061,1.493;2.4315,1.3779,.912;3.8244,.7188,-.4618;4.4074,1.4374,-.2043; job 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 1 1 2 2 2 2 3 3 4 4 6 6 8 8 8 9 9 11 11 11 13 13 13 14 14 14 17 17 19 19 22 22 22 26 26 26 32 32 32 35 38 38 38 41 3 31 3 9 17 32 4 30 5 6 7 8 9 19 22 10 11 12 13 37 14 26 38 15 16 17 18 19 20 21 23 24 25 27 28 29 33 34 35 36 39 40 41 42 1.4328 0.9614 1.5442 1.5391 1.5485 1.5238 1.496 1.0976 1.0874 1.3252 1.0878 1.5084 1.5505 1.556 1.5195 1.0939 1.5317 1.0926 1.5527 1.0941 1.5518 1.5317 1.5332 1.0967 1.0934 1.5315 1.091 1.542 1.0912 1.091 1.0901 1.094 1.0943 1.0929 1.0944 1.092 1.0974 1.0904 1.4219 0.9606 1.0989 1.0928 1.4177 0.9606 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 3 9 9 17 1 1 1 2 2 4 3 3 5 4 4 7 6 6 6 9 9 19 2 2 2 8 8 10 9 9 9 12 12 13 11 11 11 14 14 26 13 13 13 15 15 16 2 2 2 14 14 18 8 8 8 17 17 20 8 8 8 23 23 24 13 13 13 27 27 28 2 2 2 33 33 34 32 13 13 13 39 39 40 38 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 26 26 26 26 26 26 32 32 32 32 32 32 35 38 38 38 38 38 38 41 31 9 17 32 17 32 32 2 4 30 4 30 30 5 6 6 7 8 8 9 19 22 19 22 22 8 10 11 10 11 11 12 13 37 13 37 37 14 26 38 26 38 38 15 16 17 16 17 17 14 18 19 18 19 19 17 20 21 20 21 21 23 24 25 24 25 25 27 28 29 28 29 29 33 34 35 34 35 35 36 39 40 41 40 41 41 42 107.6958 110.9039 113.4584 106.4203 98.1577 114.6159 113.3899 108.346 111.3834 108.107 114.5491 106.3469 107.8147 117.0306 121.5135 121.4493 121.1137 120.5132 118.3512 106.7984 107.0475 109.62 102.7047 115.232 114.7817 100.7464 112.1358 110.4625 109.451 116.6429 107.4159 109.7281 118.4382 105.9905 108.6149 105.1363 108.1058 112.6747 108.8219 111.5867 109.2186 107.9225 106.4069 108.9542 109.185 115.7705 105.0486 108.0988 109.2423 110.817 111.5162 103.8168 108.3648 110.9062 111.4105 105.3839 112.0951 110.3357 111.2605 111.4047 106.4537 112.6133 110.3181 110.6607 107.8513 107.671 107.5367 111.1779 110.6591 110.9391 107.8861 108.0046 108.0452 108.621 111.2953 109.2588 107.6625 110.5402 109.4523 107.9414 107.8256 111.0804 110.3684 107.2751 110.2656 109.9562 108.0602 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 31 31 31 9 9 9 17 17 17 32 32 32 3 3 3 17 17 17 32 32 32 3 3 3 9 9 9 32 32 32 3 3 3 9 9 9 17 17 17 1 1 2 2 30 30 3 3 5 5 4 4 4 7 7 7 6 6 6 19 19 19 22 22 22 6 6 6 9 9 9 22 22 22 6 6 6 9 9 9 19 19 19 2 2 2 8 8 8 10 10 10 9 9 9 12 12 12 37 37 37 11 11 11 26 26 26 38 38 38 11 11 11 14 14 14 38 38 38 11 11 11 14 14 14 26 26 26 13 13 13 15 15 15 16 16 16 2 2 2 14 14 14 18 18 18 2 33 34 13 39 40 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 32 32 32 38 38 38 3 3 3 3 3 3 3 3 3 3 3 3 9 9 9 9 9 9 9 9 9 17 17 17 17 17 17 17 17 17 32 32 32 32 32 32 32 32 32 4 4 4 4 4 4 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 26 26 26 26 26 26 26 26 26 38 38 38 38 38 38 38 38 38 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 35 35 35 41 41 41 2 4 30 1 4 30 1 4 30 1 4 30 8 10 11 8 10 11 8 10 11 14 18 19 14 18 19 14 18 19 33 34 35 33 34 35 33 34 35 5 6 5 6 5 6 7 8 7 8 9 19 22 9 19 22 2 10 11 2 10 11 2 10 11 17 20 21 17 20 21 17 20 21 23 24 25 23 24 25 23 24 25 12 13 37 12 13 37 12 13 37 14 26 38 14 26 38 14 26 38 15 16 17 15 16 17 15 16 17 27 28 29 27 28 29 27 28 29 39 40 41 39 40 41 39 40 41 2 18 19 2 18 19 2 18 19 8 20 21 8 20 21 8 20 21 36 36 36 42 42 42 -164.4968 68.6387 -49.6366 -154.6524 -29.6388 89.3399 -45.3032 79.7104 -161.3109 80.0799 -154.9066 -35.9279 65.747 -50.5561 -170.3361 -53.2811 -169.5841 70.6359 -173.7328 69.9641 -49.8158 168.6386 47.8274 -72.2414 -74.2881 164.9008 44.832 47.0755 -73.7356 166.1956 -55.8603 -174.2177 64.7981 -178.829 62.8135 -58.1706 69.5645 -48.7929 -169.7771 -62.4645 118.4516 174.1366 -4.9473 55.9864 -123.0975 179.9675 -1.7636 0.9241 179.1929 41.6803 -67.762 167.1553 -140.0039 110.5539 -14.5288 -70.7201 47.5592 169.7206 41.736 160.0153 -77.8232 167.2741 -74.4466 47.7149 98.7669 -140.0624 -21.6076 -13.5051 107.6656 -133.8795 -139.3356 -18.1649 100.2899 -179.3658 60.0809 -58.8017 -58.8904 -179.4437 61.6737 60.1448 -60.4085 -179.2911 -173.1774 -47.7373 73.7855 -58.981 66.4591 -172.0182 64.2375 -170.3224 -48.7996 19.746 141.0318 -101.8528 145.7245 -92.9897 24.1258 -100.6964 20.5894 137.7048 -143.7348 102.0503 -21.6923 95.2054 -19.0095 -142.7521 -20.0801 -134.295 101.9624 -60.6859 179.4405 59.5238 62.6905 -57.1831 -177.0998 178.9458 59.0722 -60.8445 -175.5425 67.1825 -55.0457 60.1463 -57.1286 -179.3568 -56.9752 -174.2501 63.5217 52.5598 175.2198 -62.195 175.0563 -62.2837 60.3015 -71.1528 51.5072 174.0924 -19.5109 -141.2242 100.1582 99.5481 -22.1652 -140.7828 -139.6514 98.6353 -19.9823 -173.7677 -54.2885 64.133 177.1002 -63.8763 54.213 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00111 0.00136 0.00151 0.00240 0.00320 0.00362 0.00424 0.00494 0.00570 0.00826 0.00886 0.01034 0.01663 0.02128 0.02279 0.02601 0.02847 0.03046 0.03145 0.03624 0.03798 0.03826 0.03904 0.03939 0.04172 0.04301 0.04363 0.04393 0.04407 0.04485 0.04513 0.04771 0.04858 0.04950 0.05279 0.05349 0.05787 0.05979 0.06048 0.06143 0.06401 0.06565 0.06734 0.06951 0.07241 0.07313 0.07792 0.07925 0.08210 0.08501 0.08646 0.09847 0.09927 0.10106 0.10435 0.11052 0.11704 0.11792 0.11813 0.12091 0.12181 0.13373 0.13583 0.13765 0.14274 0.14631 0.14820 0.15343 0.15415 0.15737 0.15808 0.16365 0.17874 0.18790 0.19598 0.20418 0.22503 0.22965 0.23591 0.23982 0.24875 0.25216 0.25492 0.26210 0.26579 0.28043 0.28728 0.28777 0.29669 0.30493 0.31353 0.31736 0.32124 0.32323 0.32727 0.32863 0.33229 0.33416 0.33509 0.33578 0.33598 0.33704 0.33913 0.33987 0.34060 0.34267 0.34312 0.34394 0.34604 0.34712 0.35128 0.35210 0.35353 0.36191 0.38268 0.38373 0.53435 0.53833 0.53872 0.57351 Angle between quadratic step and forces= 75.25 degrees. 1 2 0.00015439 0.00000011 0.00000011 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 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 2.70754 1.81673 2.91811 2.90845 2.92627 2.87949 2.82712 2.07407 2.05483 2.50427 2.05565 2.85042 2.92998 2.94049 2.87141 2.06710 2.89443 2.06474 2.93426 2.06757 2.93253 2.89450 2.89731 2.07241 2.06618 2.89403 2.06166 2.91387 2.06205 2.06177 2.05997 2.06733 2.06794 2.06532 2.06818 2.06351 2.07385 2.06063 2.68700 1.81535 2.07654 2.06516 2.67911 1.81522 1.87965 1.93564 1.98022 1.85739 1.71317 2.00042 1.97903 1.89099 1.94401 1.88682 1.99926 1.85610 1.88172 2.04257 2.12081 2.11969 2.11383 2.10335 2.06562 1.86398 1.86833 1.91323 1.79254 2.01118 2.00332 1.75836 1.95714 1.92793 1.91028 2.03580 1.87476 1.91512 2.06714 1.84988 1.89569 1.83497 1.88680 1.96654 1.89930 1.94756 1.90623 1.88360 1.85715 1.90161 1.90564 2.02058 1.83344 1.88668 1.90664 1.93412 1.94632 1.81194 1.89132 1.93568 1.94448 1.83930 1.95643 1.92572 1.94186 1.94438 1.85797 1.96547 1.92541 1.93139 1.88236 1.87921 1.87687 1.94042 1.93137 1.93625 1.88297 1.88504 1.88574 1.89579 1.94247 1.90693 1.87907 1.92929 1.91030 1.88393 1.88191 1.93872 1.92629 1.87230 1.92450 1.91910 1.88601 -2.87101 1.19797 -0.86632 -2.69919 -0.51729 1.55928 -0.79069 1.39121 -2.81541 1.39766 -2.70363 -0.62706 1.14750 -0.88237 -2.97293 -0.92993 -2.95980 1.23283 -3.03221 1.22110 -0.86945 2.94330 0.83475 -1.26085 -1.29657 2.87806 0.78247 0.82162 -1.28693 2.90066 -0.97495 -3.04067 1.13094 -3.12116 1.09630 -1.01527 1.21413 -0.85160 -2.96317 -1.09021 2.06737 3.03926 -0.08635 0.97715 -2.14846 3.14103 -0.03078 0.01613 3.12751 0.72746 -1.18267 2.91741 -2.44353 1.92953 -0.25358 -1.23430 0.83006 2.96218 0.72843 2.79279 -1.35827 2.91948 -1.29934 0.83278 1.72381 -2.44455 -0.37712 -0.23571 1.87912 -2.33664 -2.43187 -0.31704 1.75039 -3.13052 1.04861 -1.02628 -1.02783 -3.13188 1.07641 1.04973 -1.05433 -3.12922 -3.02252 -0.83317 1.28780 -1.02941 1.15993 -3.00228 1.12116 -2.97269 -0.85171 0.34463 2.46147 -1.77767 2.54337 -1.62298 0.42107 -1.75748 0.35935 2.40340 -2.50865 1.78111 -0.37860 1.66165 -0.33178 -2.49149 -0.35046 -2.34389 1.77958 -1.05917 3.13183 1.03889 1.09416 -0.99803 -3.09097 3.12319 1.03100 -1.06194 -3.06379 1.17256 -0.96073 1.04975 -0.99708 -3.13037 -0.99440 -3.04124 1.10866 0.91734 3.05816 -1.08551 3.05531 -1.08706 1.05246 -1.24185 0.89897 3.03849 -0.34053 -2.46483 1.74809 1.73744 -0.38686 -2.45712 -2.43738 1.72151 -0.34876 -3.03282 -0.94751 1.11933 3.09098 -1.11485 0.94620 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 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-0.00001 0.00000 0.00001 -0.00002 -0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00004 -0.00003 0.00013 0.00012 0.00013 0.00015 0.00014 0.00015 0.00016 0.00015 0.00016 -0.00001 -0.00001 0.00003 0.00003 0.00003 0.00003 0.00003 0.00001 0.00003 0.00000 -0.00003 -0.00003 -0.00002 -0.00005 -0.00006 -0.00004 0.00002 0.00001 0.00002 0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00003 -0.00001 -0.00001 -0.00004 -0.00002 -0.00001 -0.00004 -0.00002 -0.00005 -0.00005 -0.00005 -0.00003 -0.00003 -0.00003 -0.00003 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00003 0.00001 0.00002 0.00003 0.00002 0.00001 0.00002 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00002 0.00002 0.00003 0.00003 0.00005 0.00004 0.00005 0.00004 0.00003 0.00005 0.00004 0.00003 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00003 0.00001 0.00001 0.00003 0.00001 0.00003 0.00004 0.00003 0.00142 0.00142 0.00143 0.00086 0.00087 0.00087 2.70753 1.81674 2.91808 2.90847 2.92628 2.87950 2.82713 2.07408 2.05483 2.50427 2.05565 2.85043 2.92996 2.94050 2.87141 2.06710 2.89443 2.06473 2.93427 2.06757 2.93254 2.89450 2.89731 2.07241 2.06618 2.89402 2.06165 2.91389 2.06205 2.06177 2.05997 2.06733 2.06794 2.06532 2.06818 2.06350 2.07384 2.06063 2.68700 1.81534 2.07653 2.06517 2.67912 1.81522 1.87963 1.93563 1.98024 1.85739 1.71317 2.00041 1.97904 1.89093 1.94405 1.88682 1.99927 1.85609 1.88174 2.04259 2.12080 2.11968 2.11385 2.10336 2.06560 1.86399 1.86831 1.91324 1.79254 2.01118 2.00331 1.75836 1.95713 1.92793 1.91028 2.03581 1.87476 1.91511 2.06713 1.84989 1.89569 1.83498 1.88680 1.96655 1.89930 1.94754 1.90622 1.88362 1.85715 1.90160 1.90563 2.02058 1.83344 1.88668 1.90665 1.93413 1.94631 1.81195 1.89135 1.93566 1.94447 1.83929 1.95643 1.92572 1.94185 1.94439 1.85799 1.96547 1.92542 1.93139 1.88236 1.87922 1.87687 1.94042 1.93136 1.93625 1.88297 1.88504 1.88574 1.89580 1.94246 1.90693 1.87907 1.92929 1.91030 1.88394 1.88192 1.93872 1.92629 1.87231 1.92450 1.91909 1.88600 -2.87175 1.19723 -0.86711 -2.69924 -0.51733 1.55926 -0.79074 1.39117 -2.81542 1.39764 -2.70364 -0.62705 1.14751 -0.88236 -2.97291 -0.92993 -2.95980 1.23284 -3.03222 1.22110 -0.86945 2.94331 0.83473 -1.26085 -1.29657 2.87804 0.78245 0.82161 -1.28697 2.90063 -0.97482 -3.04055 1.13107 -3.12101 1.09645 -1.01512 1.21429 -0.85145 -2.96301 -1.09022 2.06736 3.03929 -0.08632 0.97718 -2.14843 3.14106 -0.03077 0.01615 3.12751 0.72743 -1.18270 2.91739 -2.44358 1.92947 -0.25362 -1.23428 0.83008 2.96220 0.72844 2.79279 -1.35827 2.91949 -1.29934 0.83278 1.72380 -2.44458 -0.37713 -0.23572 1.87908 -2.33666 -2.43188 -0.31708 1.75037 -3.13057 1.04856 -1.02633 -1.02786 -3.13191 1.07638 1.04970 -1.05435 -3.12925 -3.02252 -0.83318 1.28779 -1.02941 1.15993 -3.00229 1.12117 -2.97268 -0.85171 0.34463 2.46146 -1.77768 2.54336 -1.62299 0.42106 -1.75749 0.35934 2.40339 -2.50863 1.78114 -0.37859 1.66167 -0.33175 -2.49148 -0.35046 -2.34387 1.77959 -1.05916 3.13184 1.03890 1.09417 -0.99802 -3.09096 3.12322 1.03103 -1.06191 -3.06375 1.17259 -0.96068 1.04979 -0.99705 -3.13032 -0.99436 -3.04121 1.10870 0.91733 3.05815 -1.08552 3.05529 -1.08707 1.05245 -1.24186 0.89896 3.03848 -0.34052 -2.46480 1.74810 1.73745 -0.38683 -2.45711 -2.43735 1.72155 -0.34873 -3.03140 -0.94609 1.12076 3.09184 -1.11399 0.94706 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000001 0.001728 0.000154 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.188780e-09 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 1 1 2 2 2 2 3 3 4 4 6 6 8 8 8 9 9 11 11 11 13 13 13 14 14 14 17 17 19 19 22 22 22 26 26 26 32 32 32 35 38 38 38 41 3 31 3 9 17 32 4 30 5 6 7 8 9 19 22 10 11 12 13 37 14 26 38 15 16 17 18 19 20 21 23 24 25 27 28 29 33 34 35 36 39 40 41 42 1.4328 0.9614 1.5442 1.5391 1.5485 1.5238 1.496 1.0976 1.0874 1.3252 1.0878 1.5084 1.5505 1.556 1.5195 1.0939 1.5317 1.0926 1.5527 1.0941 1.5518 1.5317 1.5332 1.0967 1.0934 1.5315 1.091 1.542 1.0912 1.091 1.0901 1.094 1.0943 1.0929 1.0944 1.092 1.0974 1.0904 1.4219 0.9606 1.0989 1.0928 1.4177 0.9606 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 3 9 9 17 1 1 1 2 2 4 3 3 5 4 4 7 6 6 6 9 9 19 2 2 2 8 8 10 9 9 9 12 12 13 11 11 11 14 14 26 13 13 13 15 15 16 2 2 2 14 14 18 8 8 8 17 17 20 8 8 8 23 23 24 13 13 13 27 27 28 2 2 2 33 33 34 32 13 13 13 39 39 40 38 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 26 26 26 26 26 26 32 32 32 32 32 32 35 38 38 38 38 38 38 41 31 9 17 32 17 32 32 2 4 30 4 30 30 5 6 6 7 8 8 9 19 22 19 22 22 8 10 11 10 11 11 12 13 37 13 37 37 14 26 38 26 38 38 15 16 17 16 17 17 14 18 19 18 19 19 17 20 21 20 21 21 23 24 25 24 25 25 27 28 29 28 29 29 33 34 35 34 35 35 36 39 40 41 40 41 41 42 107.6958 110.9039 113.4584 106.4203 98.1577 114.6159 113.3899 108.346 111.3834 108.107 114.5491 106.3469 107.8147 117.0306 121.5135 121.4493 121.1137 120.5132 118.3512 106.7984 107.0475 109.62 102.7047 115.232 114.7817 100.7464 112.1358 110.4625 109.451 116.6429 107.4159 109.7281 118.4382 105.9905 108.6149 105.1363 108.1058 112.6747 108.8219 111.5867 109.2186 107.9225 106.4069 108.9542 109.185 115.7705 105.0486 108.0988 109.2423 110.817 111.5162 103.8168 108.3648 110.9062 111.4105 105.3839 112.0951 110.3357 111.2605 111.4047 106.4537 112.6133 110.3181 110.6607 107.8513 107.671 107.5367 111.1779 110.6591 110.9391 107.8861 108.0046 108.0452 108.621 111.2953 109.2588 107.6625 110.5402 109.4523 107.9414 107.8256 111.0804 110.3684 107.2751 110.2656 109.9562 108.0602 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 31 31 31 9 9 9 17 17 17 32 32 32 3 3 3 17 17 17 32 32 32 3 3 3 9 9 9 32 32 32 3 3 3 9 9 9 17 17 17 1 1 2 2 30 30 3 3 5 5 4 4 4 7 7 7 6 6 6 19 19 19 22 22 22 6 6 6 9 9 9 22 22 22 6 6 6 9 9 9 19 19 19 2 2 2 8 8 8 10 10 10 9 9 9 12 12 12 37 37 37 11 11 11 26 26 26 38 38 38 11 11 11 14 14 14 38 38 38 11 11 11 14 14 14 26 26 26 13 13 13 15 15 15 16 16 16 2 2 2 14 14 14 18 18 18 2 33 34 13 39 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 32 32 32 38 38 3 3 3 3 3 3 3 3 3 3 3 3 9 9 9 9 9 9 9 9 9 17 17 17 17 17 17 17 17 17 32 32 32 32 32 32 32 32 32 4 4 4 4 4 4 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 26 26 26 26 26 26 26 26 26 38 38 38 38 38 38 38 38 38 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 35 35 35 41 41 2 4 30 1 4 30 1 4 30 1 4 30 8 10 11 8 10 11 8 10 11 14 18 19 14 18 19 14 18 19 33 34 35 33 34 35 33 34 35 5 6 5 6 5 6 7 8 7 8 9 19 22 9 19 22 2 10 11 2 10 11 2 10 11 17 20 21 17 20 21 17 20 21 23 24 25 23 24 25 23 24 25 12 13 37 12 13 37 12 13 37 14 26 38 14 26 38 14 26 38 15 16 17 15 16 17 15 16 17 27 28 29 27 28 29 27 28 29 39 40 41 39 40 41 39 40 41 2 18 19 2 18 19 2 18 19 8 20 21 8 20 21 8 20 21 36 36 36 42 42 -164.4968 68.6387 -49.6366 -154.6524 -29.6388 89.3399 -45.3032 79.7104 -161.3109 80.0799 -154.9066 -35.9279 65.747 -50.5561 -170.3361 -53.2811 -169.5841 70.6359 -173.7328 69.9641 -49.8158 168.6386 47.8274 -72.2414 -74.2881 164.9008 44.832 47.0755 -73.7356 166.1956 -55.8603 -174.2177 64.7981 -178.829 62.8135 -58.1706 69.5645 -48.7929 -169.7771 -62.4645 118.4516 174.1366 -4.9473 55.9864 -123.0975 179.9675 -1.7636 0.9241 179.1929 41.6803 -67.762 167.1553 -140.0039 110.5539 -14.5288 -70.7201 47.5592 169.7206 41.736 160.0153 -77.8232 167.2741 -74.4466 47.7149 98.7669 -140.0624 -21.6076 -13.5051 107.6656 -133.8795 -139.3356 -18.1649 100.2899 -179.3658 60.0809 -58.8017 -58.8904 -179.4437 61.6737 60.1448 -60.4085 -179.2911 -173.1774 -47.7373 73.7855 -58.981 66.4591 -172.0182 64.2375 -170.3224 -48.7996 19.746 141.0318 -101.8528 145.7245 -92.9897 24.1258 -100.6964 20.5894 137.7048 -143.7348 102.0503 -21.6923 95.2054 -19.0095 -142.7521 -20.0801 -134.295 101.9624 -60.6859 179.4405 59.5238 62.6905 -57.1831 -177.0998 178.9458 59.0722 -60.8445 -175.5425 67.1825 -55.0457 60.1463 -57.1286 -179.3568 -56.9752 -174.2501 63.5217 52.5598 175.2198 -62.195 175.0563 -62.2837 60.3015 -71.1528 51.5072 174.0924 -19.5109 -141.2242 100.1582 99.5481 -22.1652 -140.7828 -139.6514 98.6353 -19.9823 -173.7677 -54.2885 64.133 177.1002 -63.8763 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2TZVP (5D, 7F) 792 A 702 A 702 1110 792 69 69 1559.2463105992 42 42 42 1.00e+00 60 F 0.000000 2.414569 0.000000 1.432768 1.544198 0.000000 2.419513 2.557802 1.496048 0.000000 2.799382 3.541775 2.213400 1.087368 0.000000 3.441317 2.845696 2.463108 1.325204 2.107649 0.000000 4.347254 3.929726 3.463347 2.104591 2.454690 1.087804 0.000000 3.859125 2.379640 2.873420 2.461950 3.467977 1.508376 2.239839 0.000000 3.731536 1.539088 2.539553 2.808679 3.849016 2.455803 3.378280 1.550478 0.000000 4.122981 2.198651 2.740721 2.825798 3.703954 2.581560 3.366962 2.174870 1.093863 0.000000 4.921760 2.522505 3.887810 4.332405 5.379551 3.872466 4.691267 2.622946 1.531666 2.132010 0.000000 5.814799 3.468229 4.690802 4.857408 5.869470 4.153619 4.772238 2.871816 2.160929 2.485448 1.092611 0.000000 5.213385 3.030954 4.544046 5.157386 6.240839 4.719227 5.564559 3.327568 2.649934 3.537707 1.552745 2.165159 0.000000 4.191839 2.535515 3.919494 4.716968 5.754798 4.526426 5.463517 3.356456 2.920711 3.958238 2.583986 3.438242 1.551830 0.000000 4.802672 3.472232 4.716122 5.373769 6.386623 5.071379 5.908207 3.876931 3.796482 4.875097 3.436280 4.108747 2.171732 1.096670 0.000000 4.293042 2.856434 4.193626 5.254395 6.238035 5.291099 6.295380 4.256433 3.559573 4.485203 3.167886 4.125329 2.172279 1.093374 1.738044 0.000000 2.823172 1.548516 2.585779 3.304510 4.301963 3.276978 4.260484 2.464124 2.333037 3.338347 2.865996 3.743649 2.611519 1.531456 2.142788 2.155111 0.000000 2.421900 2.197127 2.770766 3.610486 4.452800 3.842663 4.794649 3.337937 3.321616 4.242226 3.921081 4.829177 3.522899 2.142059 2.462688 2.409303 1.090982 0.000000 3.487771 2.432283 3.059933 3.030995 4.011035 2.464269 3.207121 1.556039 2.426197 3.377066 3.155269 3.655752 3.122090 2.531461 2.746192 3.473052 1.541956 2.189992 0.000000 4.501355 3.317205 4.130820 4.079490 5.042379 3.337596 3.897435 2.211175 3.092331 4.085227 3.375832 3.692166 2.987980 2.560667 2.400694 3.611956 2.188276 2.798628 1.091190 0.000000 3.277241 3.027806 3.154468 2.883950 3.669830 2.456621 3.029695 2.188973 3.265034 4.078986 4.200551 4.688806 4.183955 3.393169 3.462283 4.224962 2.189966 2.364808 1.091042 1.747995 0.000000 5.363361 3.795597 4.350126 3.712428 4.573310 2.474513 2.596012 1.519485 2.592568 2.959576 3.091099 2.771475 3.796951 4.254403 4.588095 5.259821 3.741049 4.659058 2.590793 2.655652 3.173286 0.000000 5.955482 4.122523 4.986702 4.595002 5.533208 3.445163 3.675547 2.184241 2.877346 3.388838 2.803566 2.285276 3.253930 3.978889 4.211137 5.003398 3.873173 4.854981 2.881953 2.594619 3.663923 1.090088 0.000000 5.727161 4.525494 4.878662 4.027098 4.752447 2.721240 2.499259 2.158710 3.528794 3.918636 4.115277 3.819257 4.622578 4.883252 5.028529 5.933281 4.260285 5.029438 2.850877 2.777168 3.108809 1.093983 1.765285 0.000000 5.847512 4.243691 4.665359 3.911603 4.654743 2.716253 2.651115 2.163264 2.870511 2.824584 3.390645 2.886071 4.418414 5.054442 5.517987 5.986853 4.528026 5.475015 3.532652 3.724897 4.075607 1.094308 1.763522 1.765150 0.000000 6.198737 4.049306 5.589512 6.412371 7.471990 6.111042 6.992871 4.779775 3.828857 4.519529 2.508342 3.011639 1.531705 2.513792 3.042828 2.483518 3.818128 4.559091 4.602283 4.462233 5.635561 5.212245 4.585075 6.087953 5.701026 0.000000 5.894007 3.846143 5.320908 6.331238 7.339217 6.244488 7.205244 5.075186 3.886450 4.453796 2.761293 3.472439 2.179478 2.785005 3.527573 2.396537 3.904501 4.542761 4.952008 5.028888 5.934162 5.730951 5.262138 6.660588 6.141152 1.092918 0.000000 6.696609 4.752661 6.278696 7.139927 8.202347 6.841541 7.719639 5.483113 4.703591 5.494675 3.474087 3.948869 2.174111 2.732720 2.906834 2.557632 4.223336 4.794001 5.033406 4.739625 6.003360 5.903050 5.210180 6.671543 6.510320 1.094433 1.768326 0.000000 7.048539 4.766830 6.285160 6.986295 8.042371 6.570302 7.370153 5.207372 4.242648 4.766988 2.747762 2.883555 2.175766 3.477170 3.963171 3.562686 4.686208 5.523339 5.272865 5.073710 6.347766 5.381516 4.647815 6.301456 5.722423 1.091961 1.767655 1.769337 0.000000 2.057889 2.131478 1.097551 2.108904 2.511575 3.167125 4.084051 3.651769 2.985359 2.833891 4.243271 5.037037 5.083707 4.621331 5.529600 4.736524 3.472771 3.678203 4.070388 5.118117 4.239095 5.035826 5.667904 5.663210 5.156635 5.934442 5.501003 6.706910 6.557418 0.000000 0.961375 3.234654 1.953059 2.646692 2.639689 3.850871 4.628914 4.546433 4.458537 4.678710 5.734349 6.593371 6.134410 5.150222 5.758464 5.217913 3.774197 3.352271 4.313210 5.348406 3.976946 6.015280 6.702628 6.323889 6.404848 7.098799 6.739571 7.623174 7.924920 2.226728 0.000000 3.030829 1.523761 2.456968 3.785826 4.612346 4.275607 5.350744 3.807935 2.577663 2.944663 2.958532 4.009459 3.337525 2.925016 3.972985 2.682464 2.567720 2.951550 3.824136 4.567484 4.450002 5.103150 5.269643 5.937786 5.441348 3.779121 3.179953 4.481409 4.523031 2.443046 3.730274 0.000000 2.660543 2.143391 2.624092 4.103348 4.793180 4.811586 5.890236 4.519167 3.503661 3.903965 3.976371 5.048147 4.113136 3.339190 4.253879 2.873883 2.874740 2.839605 4.266483 5.043408 4.698684 5.919227 6.135226 6.652205 6.334121 4.483775 3.820836 5.003497 5.339833 2.596554 3.283661 1.097436 0.000000 3.947049 2.172046 3.431156 4.665111 5.573822 4.938796 5.998970 4.163135 2.872113 3.376418 2.660065 3.718260 2.706197 2.491842 3.539683 2.057682 2.751995 3.233870 4.068324 4.585776 4.854190 5.282274 5.221744 6.169589 5.674742 2.811994 2.117919 3.485068 3.596445 3.512658 4.720436 1.090438 1.766237 0.000000 3.734410 2.402687 2.864252 4.011002 4.675990 4.582365 5.571294 4.344648 2.952224 2.775031 3.392511 4.261904 4.225942 4.188634 5.272318 4.002713 3.791555 4.258087 4.795131 5.596889 5.407437 5.515218 5.769765 6.429726 5.576143 4.523023 3.822183 5.385975 5.016924 2.309738 4.183738 1.421898 2.078742 2.059986 0.000000 4.334278 3.232418 3.670590 4.897080 5.494748 5.531650 6.522625 5.276757 3.857712 3.691078 4.090960 4.961262 4.774717 4.722219 5.792776 4.332499 4.496585 4.855939 5.633765 6.397120 6.246145 6.433086 6.623946 7.363356 6.490322 4.793323 3.925637 5.592707 5.273016 3.032461 4.717364 1.945805 2.284070 2.324409 0.960640 0.000000 5.198384 2.821483 4.139051 4.789004 5.771474 4.551372 5.411498 3.508035 2.113382 2.327452 1.094112 1.736427 2.159636 3.144769 4.110361 3.392566 3.502380 4.457832 4.083122 4.402143 5.084585 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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 0 228.15869999999998 AuxInfo=1/0/N:2;3;4;6;8;9;11;13;14;17;19;22;26;32;38;1;35;41;5;7;10;12;15;16;18;20;21;23;24;25;27;28;29;30;31;33;34;36;37;39;40;42/rA:42nO0C0C0C0H0C0H0C0C0H0C0H0C0C0H0H0C0H0C0H0H0C0H0H0H0C0H0H0H0H0H0C0H0H0O0H0H0C0H0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1743,-.5886,1.2396;-1.0831,-.6064,.0328;-2.5769,-.2174,-.0086;-2.8361,1.2202,-.3313;-3.8733,1.5168,-.4678;-1.8451,2.09,-.4635;-2.041,3.1339,-.6988;-.415,1.6597,-.2517;-.26,.2722,-.9261;-.6933,.3046,-1.9299;1.1658,-.2712,-1.0596;1.7726,.4249,-1.6435;1.941,-.6394,.2345;1.0033,-.8613,1.4509;1.496,-.4821,2.3543;.8843,-1.9347,1.6217;-.3791,-.2094,1.3536;-.9631,-.5104,2.2245;-.2584,1.325,1.2598;.6953,1.6721,1.6604;-1.0369,1.8218,1.8408;.5238,2.7382,-.7658;1.574,2.4715,-.6463;.3532,3.677,-.2306;.3483,2.9282,-1.8291;2.7483,-1.9161,-.0194;2.0938,-2.752,-.279;3.3157,-2.198,.873;3.4556,-1.774,-.8391;-3.0329,-.8266,-.7996;-4.1284,-.5745,1.1226;-1.0186,-2.1001,-.2618;-1.6524,-2.6277,.4623;-.003,-2.4818,-.1524;-1.4731,-2.3366,-1.5881;-1.5182,-3.287,-1.7204;1.0889,-1.1708,-1.6774;2.9553,.4464,.6126;3.5215,.089,1.4839;2.4509,1.3692,.9096;3.8322,.7017,-.4718;4.4217,1.4157,-.2163; 0.6718570 0.3884863 0.3130009 1 -811.049896938 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 32.6130, EpsInf= 1.7657) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 4.37D-14 1.00D-09 XBig12= 1.22D+02 3.95D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 4.37D-14 1.00D-09 XBig12= 9.25D+00 5.69D-01. 126 vectors produced by pass 2 Test12= 4.37D-14 1.00D-09 XBig12= 1.19D-01 4.27D-02. 126 vectors produced by pass 3 Test12= 4.37D-14 1.00D-09 XBig12= 5.02D-04 3.32D-03. 126 vectors produced by pass 4 Test12= 4.37D-14 1.00D-09 XBig12= 1.47D-06 1.44D-04. 124 vectors produced by pass 5 Test12= 4.37D-14 1.00D-09 XBig12= 2.98D-09 3.53D-06. 30 vectors produced by pass 6 Test12= 4.37D-14 1.00D-09 XBig12= 5.35D-12 2.13D-07. 3 vectors produced by pass 7 Test12= 4.37D-14 1.00D-09 XBig12= 8.70D-15 9.51D-09. 3 vectors produced by pass 8 Test12= 4.37D-14 1.00D-09 XBig12= 9.65D-16 1.60D-09. 3 vectors produced by pass 9 Test12= 4.37D-14 1.00D-09 XBig12= 3.02D-15 2.87D-09. 3 vectors produced by pass 10 Test12= 4.37D-14 1.00D-09 XBig12= 2.34D-14 9.38D-09. 2 vectors produced by pass 11 Test12= 4.37D-14 1.00D-09 XBig12= 1.20D-15 1.87D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 798 with 129 vectors. Isotropic polarizability for W= 0.000000 236.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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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 O C C C H C H C C H C H C C H H C H C H H C H H H C H H H H H C H H O H H C H H O H -0.489297 0.296780 0.050779 -0.223858 0.125970 -0.396155 0.116333 0.310779 -0.029803 0.080215 -0.345828 0.136662 0.160377 -0.349916 0.123755 0.139368 0.004262 0.083526 -0.262610 0.105917 0.101042 -0.452527 0.141007 0.133584 0.131320 -0.439895 0.132173 0.126768 0.134982 0.097659 0.326109 -0.175543 0.115551 0.115000 -0.483676 0.330524 0.127253 -0.179640 0.123121 0.115443 -0.490127 0.332621 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 6 8 9 11 13 14 17 19 22 26 32 35 38 41 O C C C C C C C C C C C C C C O C O -0.163189 0.296780 0.148439 -0.097889 -0.279822 0.310779 0.050412 -0.081913 0.160377 -0.086794 0.087788 -0.055652 -0.046616 -0.045972 0.055008 -0.153152 0.058924 -0.157506 0.00000 253.235 5.456 239.998 0.733 -4.688 216.128 254.045 11.807 247.375 -0.447 -3.440 234.960 -12.4236 -5.8075 -0.0003 0.0004 0.0004 5.5497 70.3054 94.4892 101.3485 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 70.3030 94.4843 101.3465 128.8686 154.6906 165.4609 186.5812 194.1994 201.8569 212.0211 239.9661 242.3176 249.8441 266.8812 271.4626 296.1624 315.7250 331.9486 356.0334 371.6871 389.6128 422.2361 427.1109 443.2942 454.0263 480.7319 523.0498 549.1253 590.3027 626.4708 641.3496 682.9184 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Gaussian 16 20-Jun-2025 Gaussian 16 3-Jul-2019 AS64L-G16RevC.01 120 C1[X(C15H24O3)] RPBE1PBE def2TZVP SP # PBE1PBE/def2TZVP geom=allcheck nmr=spinspin scrf=(CPCM,solvent=methanol) 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 0 228.15869999999998 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Chk=job.chk mem=110GB nprocshared=64 # PBE1PBE/def2TZVP geom=allcheck nmr=spinspin scrf=(CPCM,solvent=metha 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=101,11=2,14=-4,25=1,30=1,70=2101,72=3,74=-13/1,2,3,8 4//1 5/5=2,38=5,53=3/2 8/6=1,10=90,11=11/1 10/13=100,45=16,47=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/9=1/99 job Redundant internal coordinates found in file. (old form). 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0.6718570 0.3884863 0.3130009 12 -811.049896938 IDoAtm=111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 32.6130, EpsInf= 1.7657) Differentiating once with respect to magnetic field using GIAOs. Differentiating once with respect to nuclear magnetic moments. Differentiating once with respect to Fermi-contact and electric field gradient. Electric field/nuclear overlap derivatives assumed to be zero. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 43365 NPrTT= 127728 LenC2= 43366 LenP2D= 127728. LDataN: DoStor=T MaxTD1= 7 Len= 274 FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 129. 129 vectors produced by pass 0 Test12= 4.37D-18 1.00D-11 XBig12= 5.45D+01 1.85D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 4.37D-18 1.00D-11 XBig12= 2.11D-01 1.62D-01. 129 vectors produced by pass 2 Test12= 4.37D-18 1.00D-11 XBig12= 3.73D-04 4.43D-03. 129 vectors produced by pass 3 Test12= 4.37D-18 1.00D-11 XBig12= 3.91D-07 5.73D-05. 129 vectors produced by pass 4 Test12= 4.37D-18 1.00D-11 XBig12= 5.61D-10 2.41D-06. 129 vectors produced by pass 5 Test12= 4.37D-18 1.00D-11 XBig12= 6.23D-13 5.39D-08. 126 vectors produced by pass 6 Test12= 4.37D-18 1.00D-11 XBig12= 5.55D-16 1.34D-09. 17 vectors produced by pass 7 Test12= 4.37D-18 1.00D-11 XBig12= 4.46D-19 3.96D-11. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 917 with 129 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 O Isotropic = 290.0911 Anisotropy = 56.8525 XX= 325.3966 YX= 2.9106 ZX= -15.9974 XY= -17.4788 YY= 263.7615 ZY= -2.3776 XZ= -4.0826 YZ= -16.4075 ZZ= 281.1151 Eigenvalues: 257.9182 284.3623 327.9928 2 C Isotropic = 132.4170 Anisotropy = 16.3547 XX= 120.3810 YX= 16.3456 ZX= -2.1681 XY= -3.0075 YY= 137.8980 ZY= 6.9126 XZ= -0.0572 YZ= 1.4695 ZZ= 138.9720 Eigenvalues: 117.8519 136.0790 143.3202 3 C Isotropic = 114.7946 Anisotropy = 44.0773 XX= 113.0455 YX= -0.3392 ZX= -20.1791 XY= -3.8593 YY= 105.2842 ZY= -16.9941 XZ= -21.5779 YZ= -11.1066 ZZ= 126.0539 Eigenvalues: 90.0889 110.1154 144.1795 4 C Isotropic = 53.7229 Anisotropy = 143.9594 XX= -9.2280 YX= 48.4632 ZX= -28.0093 XY= 64.8816 YY= 30.0801 ZY= 23.9241 XZ= -17.5082 YZ= 41.6377 ZZ= 140.3167 Eigenvalues: -56.7643 68.2372 149.6959 5 H Isotropic = 25.9333 Anisotropy = 2.0155 XX= 26.7978 YX= 0.1260 ZX= 0.5806 XY= 0.9116 YY= 26.6658 ZY= -0.5095 XZ= 1.4015 YZ= -1.2170 ZZ= 24.3362 Eigenvalues: 23.6615 26.8613 27.2769 6 C Isotropic = 28.9203 Anisotropy = 155.8764 XX= 24.8818 YX= 51.5936 ZX= -13.6820 XY= 34.8445 YY= -60.2755 ZY= 43.9534 XZ= -11.3906 YZ= 46.6401 ZZ= 122.1545 Eigenvalues: -88.6898 42.6128 132.8378 7 H Isotropic = 25.0533 Anisotropy = 5.7601 XX= 28.8611 YX= -0.2808 ZX= 0.0831 XY= -0.2268 YY= 23.1210 ZY= -0.0095 XZ= 0.6078 YZ= -0.0618 ZZ= 23.1778 Eigenvalues: 23.1022 23.1643 28.8933 8 C Isotropic = 144.8209 Anisotropy = 19.6410 XX= 129.5493 YX= -3.0509 ZX= 1.1375 XY= 2.9266 YY= 148.2188 ZY= 3.6628 XZ= -5.2276 YZ= 2.7789 ZZ= 156.6945 Eigenvalues: 129.3944 147.1534 157.9149 9 C Isotropic = 133.2818 Anisotropy = 23.7895 XX= 130.1655 YX= -1.2571 ZX= -7.3787 XY= 0.9988 YY= 146.4644 ZY= 11.5052 XZ= 8.0688 YZ= 5.1566 ZZ= 123.2154 Eigenvalues: 120.5243 130.1795 149.1414 10 H Isotropic = 29.8499 Anisotropy = 5.6677 XX= 29.2669 YX= -0.7172 ZX= 2.5146 XY= -0.2611 YY= 27.6045 ZY= -0.1584 XZ= 1.5101 YZ= -0.1070 ZZ= 32.6784 Eigenvalues: 27.4223 28.4991 33.6284 11 C Isotropic = 157.3595 Anisotropy = 37.5350 XX= 159.0663 YX= -20.2107 ZX= 11.9838 XY= -20.7244 YY= 153.2168 ZY= 1.6170 XZ= 15.4224 YZ= -3.0758 ZZ= 159.7955 Eigenvalues: 132.5756 157.1202 182.3828 12 H Isotropic = 29.2352 Anisotropy = 5.3811 XX= 31.0730 YX= 0.9057 ZX= -1.3516 XY= 0.4472 YY= 27.4280 ZY= -2.2521 XZ= -1.9865 YZ= -2.9064 ZZ= 29.2045 Eigenvalues: 25.5531 29.3299 32.8225 13 C Isotropic = 155.7757 Anisotropy = 9.6988 XX= 159.0238 YX= 4.4543 ZX= -3.5058 XY= 4.0154 YY= 155.4534 ZY= -2.4996 XZ= 0.5847 YZ= -0.1687 ZZ= 152.8500 Eigenvalues: 152.2290 152.8566 162.2416 14 C Isotropic = 145.8906 Anisotropy = 27.0279 XX= 152.0976 YX= -12.5891 ZX= -13.6183 XY= -3.5083 YY= 141.5326 ZY= -3.4105 XZ= -11.8376 YZ= 6.4527 ZZ= 144.0416 Eigenvalues: 132.8735 140.8892 163.9092 15 H Isotropic = 30.6549 Anisotropy = 7.8271 XX= 30.6069 YX= 0.0198 ZX= 1.4724 XY= -0.7972 YY= 26.1147 ZY= -0.2770 XZ= 2.1212 YZ= -0.2659 ZZ= 35.2432 Eigenvalues: 26.0798 30.0121 35.8730 16 H Isotropic = 30.1507 Anisotropy = 6.8592 XX= 29.7535 YX= -1.8297 ZX= -0.1299 XY= -0.8363 YY= 32.5952 ZY= -2.9956 XZ= 0.4069 YZ= -3.7758 ZZ= 28.1034 Eigenvalues: 26.2095 29.5191 34.7235 17 C Isotropic = 148.9491 Anisotropy = 24.1503 XX= 133.3414 YX= 1.4154 ZX= 12.8125 XY= 7.8789 YY= 160.6731 ZY= 3.0970 XZ= 6.6822 YZ= 5.7194 ZZ= 152.8327 Eigenvalues: 129.0797 152.7183 165.0493 18 H Isotropic = 29.2704 Anisotropy = 8.5350 XX= 30.8438 YX= 0.9008 ZX= -2.7474 XY= 0.5699 YY= 25.1461 ZY= -2.1977 XZ= -3.5175 YZ= -2.0929 ZZ= 31.8212 Eigenvalues: 24.5099 28.3409 34.9604 19 C Isotropic = 138.9647 Anisotropy = 35.3425 XX= 127.9870 YX= 9.9492 ZX= 13.7385 XY= 0.1089 YY= 138.4808 ZY= -14.8032 XZ= 13.2042 YZ= -14.3862 ZZ= 150.4263 Eigenvalues: 115.8055 138.5622 162.5263 20 H Isotropic = 30.1969 Anisotropy = 5.5161 XX= 31.4485 YX= 0.5465 ZX= 2.0765 XY= 0.7989 YY= 29.7504 ZY= 1.9980 XZ= 2.6914 YZ= 2.4848 ZZ= 29.3918 Eigenvalues: 26.8669 29.8496 33.8743 21 H Isotropic = 29.7345 Anisotropy = 7.6995 XX= 28.3745 YX= -2.4532 ZX= -1.7225 XY= -1.9611 YY= 30.2260 ZY= 3.4193 XZ= -1.9979 YZ= 2.9372 ZZ= 30.6031 Eigenvalues: 26.8599 27.4762 34.8676 22 C Isotropic = 166.1584 Anisotropy = 28.1857 XX= 170.3725 YX= 7.6385 ZX= -1.6032 XY= 10.6667 YY= 171.7017 ZY= -13.1347 XZ= -3.6745 YZ= -12.5709 ZZ= 156.4010 Eigenvalues: 148.8282 164.6980 184.9489 23 H Isotropic = 30.4420 Anisotropy = 7.4309 XX= 35.3775 YX= -0.6066 ZX= 0.3704 XY= 0.2209 YY= 31.5493 ZY= -1.9759 XZ= 0.0473 YZ= -1.5898 ZZ= 24.3992 Eigenvalues: 23.9771 31.9530 35.3959 24 H Isotropic = 30.5772 Anisotropy = 10.5567 XX= 27.2840 YX= 1.1401 ZX= -0.3911 XY= 0.3623 YY= 37.3854 ZY= 1.6989 XZ= -0.3358 YZ= 1.0701 ZZ= 27.0621 Eigenvalues: 26.5672 27.5494 37.6150 25 H Isotropic = 30.8106 Anisotropy = 10.7586 XX= 27.2720 YX= 0.7731 ZX= -0.3308 XY= 0.3146 YY= 30.9423 ZY= -5.2876 XZ= -0.5358 YZ= -4.9223 ZZ= 34.2174 Eigenvalues: 27.0406 27.4081 37.9830 26 C Isotropic = 156.1478 Anisotropy = 45.8895 XX= 155.4586 YX= -22.1794 ZX= 8.1965 XY= -23.7196 YY= 169.9038 ZY= 3.3857 XZ= 8.2024 YZ= 8.3378 ZZ= 143.0810 Eigenvalues: 130.5293 151.1734 186.7408 27 H Isotropic = 30.7554 Anisotropy = 7.4278 XX= 30.8377 YX= -1.0669 ZX= 0.4108 XY= 0.6084 YY= 35.2396 ZY= 1.9727 XZ= 1.4430 YZ= 2.2461 ZZ= 26.1888 Eigenvalues: 25.5490 31.0099 35.7072 28 H Isotropic = 31.1050 Anisotropy = 11.0128 XX= 32.5515 YX= -4.0807 ZX= 4.0745 XY= -4.3773 YY= 31.1342 ZY= -3.2401 XZ= 3.1140 YZ= -2.2528 ZZ= 29.6291 Eigenvalues: 27.2001 27.6679 38.4468 29 H Isotropic = 30.0350 Anisotropy = 8.9589 XX= 32.1056 YX= -1.9720 ZX= -4.5783 XY= -2.6050 YY= 30.0538 ZY= 1.8663 XZ= -3.8988 YZ= 1.1484 ZZ= 27.9457 Eigenvalues: 25.3030 28.7944 36.0076 30 H Isotropic = 26.5561 Anisotropy = 3.8639 XX= 28.4031 YX= 0.3502 ZX= 0.4662 XY= 0.2162 YY= 24.9729 ZY= 1.7988 XZ= 1.1281 YZ= 3.2274 ZZ= 26.2922 Eigenvalues: 23.0212 27.5151 29.1320 31 H Isotropic = 31.0351 Anisotropy = 21.6176 XX= 45.1563 YX= 1.6202 ZX= -1.2381 XY= 1.2371 YY= 22.3490 ZY= -2.2674 XZ= -2.5402 YZ= -1.2046 ZZ= 25.6001 Eigenvalues: 21.5823 26.0762 45.4469 32 C Isotropic = 122.5616 Anisotropy = 57.9055 XX= 109.8215 YX= 5.3274 ZX= 25.9368 XY= 5.3148 YY= 111.0186 ZY= 13.4941 XZ= 17.8799 YZ= 13.3720 ZZ= 146.8448 Eigenvalues: 99.5633 106.9563 161.1653 33 H Isotropic = 27.6848 Anisotropy = 5.3649 XX= 24.8317 YX= 2.6179 ZX= -0.0412 XY= 2.1526 YY= 29.4438 ZY= -0.5363 XZ= -2.0328 YZ= -1.6334 ZZ= 28.7790 Eigenvalues: 23.7603 28.0327 31.2614 34 H Isotropic = 27.5972 Anisotropy = 7.4435 XX= 29.9067 YX= -0.0977 ZX= 3.1334 XY= 0.7377 YY= 27.6444 ZY= 2.0246 XZ= 4.9791 YZ= 1.6642 ZZ= 25.2405 Eigenvalues: 22.4828 27.7493 32.5595 35 O Isotropic = 317.6358 Anisotropy = 98.4651 XX= 273.3523 YX= -0.2920 ZX= -7.6537 XY= 9.9411 YY= 377.3183 ZY= 28.9225 XZ= 4.6108 YZ= 14.3760 ZZ= 302.2368 Eigenvalues: 272.8738 296.7543 383.2792 36 H Isotropic = 31.1573 Anisotropy = 22.7525 XX= 22.2458 YX= 2.9910 ZX= 2.9624 XY= 2.2634 YY= 43.7513 ZY= 5.2987 XZ= 2.5897 YZ= 7.1175 ZZ= 27.4748 Eigenvalues: 21.0467 26.0996 46.3256 37 H Isotropic = 30.3361 Anisotropy = 6.7906 XX= 30.5926 YX= -2.2499 ZX= 0.1162 XY= -1.5165 YY= 29.7813 ZY= 3.8448 XZ= 0.2377 YZ= 4.7841 ZZ= 30.6343 Eigenvalues: 25.4168 30.7283 34.8631 38 C Isotropic = 113.5906 Anisotropy = 53.9868 XX= 119.8101 YX= 18.7528 ZX= -19.8589 XY= 18.7750 YY= 97.7809 ZY= -9.5812 XZ= -21.6061 YZ= -8.0218 ZZ= 123.1807 Eigenvalues: 86.7540 104.4360 149.5817 39 H Isotropic = 28.5628 Anisotropy = 5.4809 XX= 30.1230 YX= 2.3592 ZX= 0.9535 XY= 0.7073 YY= 24.6976 ZY= -0.5488 XZ= 2.3736 YZ= -1.0555 ZZ= 30.8678 Eigenvalues: 24.0728 29.3990 32.2167 40 H Isotropic = 27.5553 Anisotropy = 5.2371 XX= 30.4126 YX= -0.5005 ZX= -1.4579 XY= 0.4581 YY= 27.3839 ZY= 1.3500 XZ= -2.1691 YZ= 2.3383 ZZ= 24.8694 Eigenvalues: 23.5180 28.1012 31.0468 41 O Isotropic = 310.1299 Anisotropy = 94.7634 XX= 323.7285 YX= 48.3418 ZX= -3.1793 XY= 50.4629 YY= 320.0930 ZY= 12.5219 XZ= 10.4919 YZ= 17.3125 ZZ= 286.5681 Eigenvalues: 268.4036 288.6806 373.3055 42 H Isotropic = 31.0875 Anisotropy = 21.8625 XX= 34.6854 YX= 11.7868 ZX= 0.6331 XY= 11.2197 YY= 33.2928 ZY= 2.8749 XZ= -0.5519 YZ= 2.1078 ZZ= 25.2843 Eigenvalues: 21.5745 26.0256 45.6625 There are 294 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 294. 252 vectors produced by pass 0 Test12= 4.37D-18 1.00D-11 XBig12= 5.22D+01 4.59D+00. 252 vectors produced by pass 1 Test12= 4.37D-18 1.00D-11 XBig12= 4.34D-01 3.40D-01. 252 vectors produced by pass 2 Test12= 4.37D-18 1.00D-11 XBig12= 4.09D-03 1.68D-02. 252 vectors produced by pass 3 Test12= 4.37D-18 1.00D-11 XBig12= 8.61D-06 4.52D-04. 252 vectors produced by pass 4 Test12= 4.37D-18 1.00D-11 XBig12= 1.32D-08 1.72D-05. 252 vectors produced by pass 5 Test12= 4.37D-18 1.00D-11 XBig12= 1.45D-11 5.30D-07. 252 vectors produced by pass 6 Test12= 4.37D-18 1.00D-11 XBig12= 1.49D-14 1.77D-08. 179 vectors produced by pass 7 Test12= 4.37D-18 1.00D-11 XBig12= 9.52D-18 4.79D-10. 14 vectors produced by pass 8 Test12= 4.37D-18 1.00D-11 XBig12= 1.65D-19 2.33D-11. InvSVY: IOpt=1 It= 1 EMax= 2.44D-15 Solved reduced A of dimension 1957 with 252 vectors. There are a total of 952962 grid points. ElSum from density= 275.9999162896 Fermi Contact (FC) contribution to K (Hz): 1 2 3 4 5 1 0.000000D+00 2 0.700698D+01 0.000000D+00 3 -0.222480D+02 0.196453D+02 0.000000D+00 4 0.101974D+01 -0.124325D-01 0.225284D+02 0.000000D+00 5 0.155591D+00 0.673363D+00 0.376780D+00 0.190411D+02 0.000000D+00 6 0.954917D+00 0.812223D+00 0.201385D+00 0.393411D+02 0.134862D+00 7 -0.121634D+00 -0.752382D-01 0.130645D+01 0.157230D+00 0.273105D+00 8 -0.389900D+00 0.108618D+01 0.151220D+01 -0.202544D-01 0.102891D+01 9 0.993420D+00 0.156719D+02 0.265942D+00 0.191256D+01 -0.167019D+00 10 -0.732030D-01 -0.385229D+00 0.279652D+00 -0.249461D-01 0.851197D-02 11 0.453894D+00 -0.608113D+00 0.112268D+01 -0.819310D-01 0.261345D-02 12 0.218852D+00 0.906007D+00 0.128642D+00 0.102500D-03 -0.144542D-02 13 0.262204D+00 0.937798D+00 -0.142500D+00 0.887803D-02 -0.108171D-02 14 0.281855D+00 -0.601373D+00 0.996641D+00 -0.252477D-01 0.118395D-01 15 -0.822927D-02 0.797516D+00 0.102960D-01 -0.593325D-03 0.151348D-02 16 0.119273D-02 0.155379D+00 -0.367981D-01 0.604681D-02 -0.938486D-03 17 0.414198D+01 0.159852D+02 -0.832111D+00 -0.225911D-01 -0.881017D-02 18 0.456294D-01 -0.427900D+00 0.291773D+00 -0.102888D-01 0.235291D-02 19 0.376269D+00 0.919181D+00 -0.224727D+00 0.119939D+01 -0.266898D+00 20 0.749762D-01 0.525079D+00 -0.445154D-01 0.297054D-01 -0.123624D-01 21 0.155424D-01 0.255152D-01 -0.191269D-01 0.149414D-01 -0.939956D-03 22 0.116929D-01 0.119052D+01 -0.200033D+00 0.197222D+01 0.254780D-02 23 -0.488182D-02 -0.238904D-01 0.748462D-02 0.268575D+00 0.158737D-01 24 -0.728950D-02 0.571861D-01 -0.817923D-03 0.961473D-02 0.174066D-02 25 -0.446564D-02 -0.295899D-01 0.395992D-02 -0.155443D-01 0.193432D-02 26 0.119269D-01 -0.741362D-01 0.314714D-01 0.285520D-01 -0.450311D-02 27 0.766656D-03 0.248459D-01 -0.137631D-02 0.620664D-03 -0.150804D-03 28 -0.152970D-02 0.406907D-02 -0.388256D-02 0.190119D-02 -0.300420D-03 29 0.667131D-02 0.359936D-02 -0.329543D-02 -0.334861D-03 0.184452D-04 30 0.565677D+00 -0.489125D+00 0.166445D+02 -0.607161D+00 0.135462D+00 31 0.129060D+02 0.899741D+00 -0.297628D+00 -0.104760D-01 -0.296605D-02 32 -0.845003D-01 0.208529D+02 -0.325860D+00 0.117430D+01 0.457276D-01 33 -0.604719D-02 -0.432111D+00 0.375729D+00 -0.135180D-01 0.362074D-02 34 -0.412997D-01 -0.311690D+00 0.712606D+00 0.157826D+00 0.209884D-01 35 -0.577426D-01 0.619845D+01 0.215101D+01 -0.550837D-01 0.241807D-02 36 -0.110348D-01 0.960220D+00 -0.125369D-01 -0.393081D-02 0.463441D-03 37 0.309470D-01 0.191514D+00 -0.177617D-01 0.606957D-02 -0.173696D-02 38 0.753950D-03 0.187561D-01 -0.146707D-01 0.256373D-03 0.674588D-04 39 -0.105862D-02 0.176913D-01 0.317416D-03 -0.588490D-04 -0.293226D-04 40 0.514170D-03 0.264857D-03 -0.903943D-03 0.272800D-03 -0.553732D-04 41 0.131233D+00 0.144051D+00 0.265875D-01 0.481863D-02 0.653173D-03 42 0.344483D-02 0.645973D-02 -0.356533D-04 -0.157636D-03 0.000000D+00 6 7 8 9 10 6 0.000000D+00 7 0.189614D+02 0.000000D+00 8 0.201277D+02 0.497274D+00 0.000000D+00 9 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0.335288D+00 26 0.730254D+01 0.256466D+01 -0.148557D+00 0.208096D-01 0.652679D-01 27 -0.292250D+00 -0.575325D-01 0.215415D-01 0.118669D-01 0.855994D-03 28 -0.135500D+00 0.136704D-01 0.150829D-01 0.105730D-01 0.302908D-01 29 0.867882D+00 0.121141D+01 0.368268D+00 -0.342328D-01 0.513202D-01 30 -0.977578D-02 0.440250D+01 -0.469557D+00 0.153507D+01 0.161382D+00 31 0.196487D-01 0.744202D+00 -0.204812D-01 -0.958845D-01 -0.175615D-01 32 0.127891D+01 0.370780D+01 0.132009D+00 0.381865D+01 0.142957D+01 33 0.486202D-02 0.566289D+00 -0.159518D+00 -0.226581D+00 -0.174706D-01 34 -0.321057D+00 0.102975D+01 -0.134611D+00 -0.321643D+00 -0.482087D-01 35 -0.159141D-01 -0.203924D+01 0.274027D+00 -0.531885D+00 -0.444344D+00 36 -0.179010D-02 0.622822D+00 -0.638842D-01 0.416411D+00 0.172741D+00 37 -0.155310D+00 -0.235051D+00 0.856714D-01 -0.363766D+00 0.511602D-01 38 0.680998D+01 0.220963D+00 -0.123013D+00 0.272350D+00 0.100587D+01 39 -0.327114D+00 -0.235863D-02 0.128209D-01 0.351033D+00 -0.465121D-01 40 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0.928114D-01 0.382404D+01 33 0.111221D+00 -0.590703D-01 0.118995D-01 -0.639239D-02 -0.120900D+00 34 0.607997D-01 -0.345089D+00 -0.325082D-01 -0.459792D-01 0.276272D+00 35 -0.374787D-01 0.795269D-02 0.938520D-03 0.109875D-02 0.748339D-01 36 -0.345197D-02 -0.198962D-04 -0.193470D-02 -0.289048D-02 -0.454812D-01 37 0.686101D+01 -0.308461D+00 0.113876D+01 -0.183413D+00 0.835655D-01 38 -0.341463D+00 0.774572D+01 0.287892D+01 0.180851D+01 0.132157D-01 39 0.414405D+01 0.218795D+00 -0.233552D+00 -0.310476D+00 0.838730D-02 40 0.777928D+01 0.233070D+01 0.120409D+00 -0.495180D+00 -0.705906D-03 41 -0.182614D+01 -0.122440D+00 0.128813D+00 -0.543097D+00 0.380660D-02 42 -0.410230D-01 -0.136709D+00 0.954031D-01 -0.152815D-01 0.225951D-03 31 32 33 34 35 31 0.000000D+00 32 -0.297550D+00 0.000000D+00 33 0.417969D-02 0.127692D+03 0.000000D+00 34 0.798175D-01 0.130753D+03 -0.912818D+01 0.000000D+00 35 0.356455D-01 0.225605D+02 -0.184689D+01 -0.259076D+01 0.000000D+00 36 -0.139996D-01 -0.229989D+01 0.200242D+01 0.628466D+00 -0.558642D+02 37 -0.285867D-01 0.443637D+00 0.742945D-01 -0.804403D-01 -0.279949D-01 38 -0.115146D-02 0.842164D-01 -0.140326D-03 -0.113827D-01 -0.337667D-01 39 -0.886247D-03 0.411536D-01 -0.485872D-02 0.209017D-04 -0.116906D-01 40 0.504455D-03 -0.613310D-02 -0.364766D-02 -0.134370D-03 0.283059D-02 41 -0.249769D-01 0.269907D-02 -0.613426D-02 -0.117138D-02 -0.333187D-02 42 0.617909D-02 -0.900518D-02 0.744678D-02 0.198567D-02 0.598829D-05 36 37 38 39 40 36 0.000000D+00 37 -0.118925D-01 0.000000D+00 38 0.126918D-01 0.506729D+01 0.000000D+00 39 -0.282924D-02 0.989451D+00 0.130054D+03 0.000000D+00 40 -0.715320D-03 -0.263796D+00 0.128293D+03 -0.869302D+01 0.000000D+00 41 -0.132914D-03 0.146498D+00 0.229143D+02 -0.249815D+01 -0.203124D+01 42 -0.271848D-03 0.373782D-01 -0.228836D+01 0.646972D+00 0.176900D+01 41 42 41 0.000000D+00 42 -0.564960D+02 0.000000D+00 Spin-dipolar (SD) contribution to K (Hz): 1 2 3 4 5 1 0.000000D+00 2 0.967995D-02 0.000000D+00 3 0.182053D+01 0.543058D+00 0.000000D+00 4 -0.150351D-01 -0.398526D-03 0.433645D+00 0.000000D+00 5 -0.229167D-02 0.710069D-03 0.427822D-02 -0.736954D-02 0.000000D+00 6 -0.125959D+00 -0.139994D-01 -0.245576D-01 0.197438D+01 0.139372D-01 7 0.172903D-01 -0.315179D-02 0.258487D-02 0.201891D-01 -0.274664D-02 8 0.945421D-03 -0.229831D-01 -0.107046D-01 -0.334008D-02 0.327484D-02 9 0.204106D-01 0.533405D+00 -0.270464D-01 -0.368899D-01 -0.518458D-02 10 0.300903D-02 0.143155D-01 -0.316741D-02 0.666679D-02 -0.349804D-03 11 0.438459D-02 -0.205622D-01 0.240997D-01 -0.327198D-02 0.280134D-02 12 -0.503700D-03 0.175886D-02 0.526939D-03 -0.113634D-02 0.258259D-03 13 -0.213534D-02 -0.491346D-02 0.253255D-02 -0.246293D-02 -0.304623D-03 14 -0.469008D-03 -0.194975D-01 0.263955D-01 0.122734D-02 0.119642D-02 15 -0.103972D-02 0.130020D-02 0.129747D-02 -0.100181D-02 0.802692D-05 16 -0.148553D-02 -0.333296D-02 0.144606D-02 -0.380115D-03 -0.949863D-04 17 0.251462D-01 0.548184D+00 -0.207978D-01 -0.945402D-02 -0.276084D-02 18 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25 -0.409524D-02 -0.651720D-02 -0.232020D-03 0.323699D-01 -0.136110D-02 26 -0.599289D-01 -0.121560D-03 -0.371631D-02 0.299650D-02 0.244986D-01 27 0.371369D-01 -0.356221D-02 -0.272577D-02 -0.587507D-02 0.222179D-02 28 0.336127D-01 0.411093D-01 0.913761D-02 -0.823537D-02 -0.221391D-02 29 -0.998324D-02 0.193151D-02 0.890973D-03 -0.824636D-02 0.570760D-03 30 0.145540D-02 0.261474D-01 0.391048D-02 -0.173506D-01 -0.735038D-02 31 -0.774008D-02 -0.315258D-01 -0.433761D-01 -0.207697D-01 -0.555155D-02 32 -0.672716D-01 -0.463784D-01 -0.228738D-01 0.360498D-01 0.532928D-02 33 -0.912984D-03 -0.342345D-01 0.315784D-01 0.260753D-01 0.378435D-02 34 -0.431655D-01 -0.305801D-01 -0.502040D-03 0.778892D-02 0.124118D-03 35 -0.210014D-01 -0.464389D-01 -0.189440D-01 0.511529D-02 0.438933D-02 36 0.104069D-01 0.688058D-02 0.652705D-02 0.274887D-02 0.460430D-03 37 0.138830D-01 -0.200998D-01 -0.965862D-02 -0.156692D-01 -0.893736D-02 38 -0.728574D-02 -0.472694D-02 -0.122315D-01 -0.343308D-01 -0.278060D-01 39 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-0.217489D-03 33 0.301699D-02 0.760354D-02 -0.341711D-03 0.210277D-02 0.162559D-02 34 0.601153D-02 -0.101755D-02 -0.253876D-02 -0.192776D-03 -0.670171D-03 35 0.481827D-02 0.138216D-02 0.349471D-02 0.343359D-02 0.273474D-02 36 0.104252D-02 -0.845125D-03 -0.997267D-03 -0.101137D-02 -0.239837D-02 37 -0.630578D-02 -0.202957D-01 -0.169428D-02 -0.518981D-02 -0.508500D-02 38 0.161034D-02 -0.110653D-02 -0.407991D-01 0.187038D-01 -0.170014D-01 39 -0.320460D-02 0.368935D-02 0.897940D-02 0.305099D-02 0.533970D-03 40 0.331545D-01 0.971001D-02 -0.298365D-01 0.908641D-02 0.206319D-02 41 -0.695362D-02 -0.629592D-02 0.148334D-01 0.486112D-02 -0.364410D-02 42 0.701512D-04 0.371579D-01 0.241549D-01 0.496868D-02 0.853581D-02 26 27 28 29 30 26 0.000000D+00 27 -0.144773D+00 0.000000D+00 28 -0.148286D+00 0.323675D+00 0.000000D+00 29 -0.124640D+00 0.334256D+00 0.339149D+00 0.000000D+00 30 -0.220759D-02 0.270444D-02 0.132066D-03 -0.817668D-03 0.000000D+00 31 -0.145996D-02 -0.744121D-03 -0.135460D-02 -0.546446D-03 0.136672D+00 32 -0.281060D-02 0.107579D+00 0.137532D-01 0.567060D-02 -0.573662D-01 33 -0.571088D-02 0.102222D-01 0.240395D-05 0.129678D-02 0.441133D-01 34 -0.324317D-01 -0.535167D-02 -0.876324D-02 -0.125024D-01 -0.143898D-01 35 -0.941890D-03 0.727688D-03 -0.153451D-02 0.271009D-02 0.446055D-01 36 0.466245D-02 -0.230516D-02 -0.148423D-03 0.591559D-03 0.854167D-02 37 -0.596881D-01 0.347743D-01 -0.129175D-01 0.307456D-01 0.862303D-03 38 -0.687213D-01 0.317714D-02 -0.407634D-01 -0.437071D-01 0.111408D-02 39 -0.361997D-01 -0.601395D-02 0.299586D-01 0.903709D-02 0.661711D-03 40 0.617193D-02 0.205768D-01 -0.665680D-02 -0.935998D-02 -0.200063D-02 41 0.182953D-02 0.190732D-01 0.281367D-01 0.432573D-01 0.105462D-02 42 -0.308950D-01 -0.103894D-01 -0.387498D-02 -0.209780D-01 0.211123D-03 31 32 33 34 35 31 0.000000D+00 32 -0.232506D-01 0.000000D+00 33 0.111956D-01 -0.172843D+00 0.000000D+00 34 -0.440572D-02 -0.127240D+00 0.407187D+00 0.000000D+00 35 0.416542D-02 -0.183671D+01 0.215618D+00 0.218314D+00 0.000000D+00 36 0.212621D-02 0.879307D-02 0.890972D-01 0.280587D-01 -0.716077D-01 37 0.260737D-03 -0.826429D-01 -0.809392D-02 -0.544986D-02 0.934111D-02 38 -0.101490D-02 0.328799D-02 0.754336D-02 0.431821D-01 -0.865615D-03 39 -0.779459D-03 -0.186996D-02 0.313527D-03 -0.190398D-02 0.248909D-03 40 -0.875966D-03 -0.403260D-02 -0.248213D-02 0.729493D-04 0.280373D-02 41 0.297858D-03 0.178308D-02 0.260417D-02 0.922297D-02 -0.724663D-03 42 0.360449D-03 -0.166402D-02 0.905481D-04 -0.125608D-02 0.691962D-03 36 37 38 39 40 36 0.000000D+00 37 0.126871D-01 0.000000D+00 38 0.811536D-02 0.100609D-01 0.000000D+00 39 0.100207D-02 0.926133D-02 -0.175555D+00 0.000000D+00 40 0.521275D-03 -0.526135D-03 -0.136755D+00 0.413099D+00 0.000000D+00 41 0.244618D-02 0.251585D-01 -0.171776D+01 0.226880D+00 0.215762D+00 42 -0.435586D-03 -0.143326D-01 0.166519D-01 0.371069D-01 0.928250D-01 41 42 41 0.000000D+00 42 -0.840575D-01 0.000000D+00 Paramagnetic spin-orbit (PSO) contribution to K (Hz): 1 2 3 4 5 1 0.000000D+00 2 -0.171630D-01 0.000000D+00 3 0.148903D+01 -0.518250D+00 0.000000D+00 4 -0.711547D+00 -0.359687D-01 -0.730634D+00 0.000000D+00 5 0.105175D-01 0.190005D-01 -0.273765D-01 0.235685D-01 0.000000D+00 6 -0.110319D+00 -0.821543D-01 -0.749607D-01 -0.476836D+01 -0.181337D+00 7 0.141930D-01 0.196529D-01 0.221506D-01 -0.181778D+00 -0.422614D-02 8 0.608733D-02 -0.144145D+00 -0.750995D-01 -0.174579D+00 0.140645D-01 9 0.303952D-01 -0.471634D+00 -0.998450D-01 -0.109087D+00 0.166432D-01 10 0.131857D-01 -0.387581D-01 -0.342396D-01 -0.414746D-01 0.776564D-02 11 0.174944D-01 -0.854905D-01 0.285609D-02 0.489873D-03 0.237449D-01 12 0.251442D-01 0.106179D-01 0.204287D-01 0.143909D-01 0.233890D-01 13 0.105612D-01 -0.740652D-01 0.600297D-02 0.906890D-02 0.220362D-01 14 0.593684D-02 -0.629553D-01 -0.473846D-02 0.964943D-02 0.255920D-01 15 0.124956D-01 0.135014D-01 0.202104D-01 0.195439D-01 0.257251D-01 16 -0.116785D-02 -0.329412D-01 0.682405D-02 0.192300D-01 0.261333D-01 17 -0.887961D-01 -0.439213D+00 -0.643889D-01 -0.181519D-01 0.218997D-01 18 -0.572000D-01 -0.339447D-01 -0.323683D-01 -0.405514D-02 0.204597D-01 19 -0.153810D-01 -0.127924D+00 -0.405464D-01 -0.908349D-02 0.210101D-01 20 0.195885D-01 0.101569D-01 0.205944D-01 0.250746D-01 0.330526D-01 21 -0.283491D-01 -0.150072D-01 -0.323974D-01 -0.310135D-01 0.378721D-02 22 0.123166D-01 -0.374217D-03 0.113814D-01 0.654165D-01 0.270329D-01 23 0.207440D-01 0.605369D-02 0.188422D-01 0.291487D-01 0.306291D-01 24 0.149483D-01 0.196316D-01 0.162940D-01 0.204069D-01 0.180338D-01 25 0.183483D-01 0.125246D-01 0.103873D-01 0.136655D-01 0.157818D-01 26 0.139144D-01 -0.100420D-01 0.142672D-01 0.173677D-01 0.212062D-01 27 0.831831D-02 -0.200833D-01 0.674291D-02 0.137015D-01 0.184098D-01 28 0.136267D-01 0.983332D-02 0.179511D-01 0.192640D-01 0.212337D-01 29 0.189442D-01 0.997222D-02 0.179051D-01 0.176842D-01 0.200636D-01 30 0.990781D-01 -0.538132D-01 -0.239176D-01 -0.354317D-01 -0.527635D-02 31 0.255410D+01 0.436824D-01 0.608109D-01 -0.146283D-01 -0.371729D-01 32 -0.398048D-01 -0.553706D+00 -0.639304D-01 0.599802D-02 0.224647D-01 33 -0.447107D-01 -0.480792D-01 -0.402345D-01 0.146836D-01 0.224358D-01 34 0.211798D-01 -0.448401D-01 0.186032D-01 0.243216D-01 0.328240D-01 35 -0.641437D-01 -0.702924D-01 -0.113691D+00 0.776355D-02 0.113104D-01 36 0.217575D-01 0.458761D-01 0.247135D-01 0.310287D-01 0.285067D-01 37 0.194946D-01 -0.370921D-01 0.554513D-02 0.127677D-01 0.231083D-01 38 0.153513D-01 -0.264593D-02 0.130919D-01 0.119890D-01 0.190536D-01 39 0.151676D-01 0.139223D-01 0.190264D-01 0.191238D-01 0.217535D-01 40 0.120267D-01 -0.481326D-02 0.929997D-02 0.805782D-02 0.168326D-01 41 0.170299D-01 0.158047D-01 0.148174D-01 0.139404D-01 0.173799D-01 42 0.192903D-01 0.234516D-01 0.208987D-01 0.184564D-01 0.192622D-01 6 7 8 9 10 6 0.000000D+00 7 -0.137343D-01 0.000000D+00 8 -0.746337D+00 -0.226304D-01 0.000000D+00 9 -0.139705D+00 0.106806D-01 -0.384718D+00 0.000000D+00 10 -0.454196D-01 0.583893D-02 -0.385580D-01 0.396776D-01 0.000000D+00 11 0.210727D-02 0.192508D-01 -0.760352D-01 -0.353360D+00 -0.328803D-01 12 0.601636D-02 0.133246D-01 -0.364968D-01 -0.341373D-01 -0.204626D-01 13 0.833951D-02 0.191529D-01 -0.340082D-01 -0.578474D-01 0.120899D-01 14 0.138511D-01 0.252417D-01 -0.190069D-01 -0.651251D-01 0.239451D-01 15 0.194195D-01 0.234019D-01 0.378703D-02 0.116025D-01 0.399653D-01 16 0.227979D-01 0.302489D-01 0.212830D-01 0.264554D-02 0.296498D-01 17 -0.216758D-01 0.233705D-01 -0.112296D+00 -0.135628D+00 0.215828D-01 18 0.157404D-02 0.265142D-01 0.124653D-01 0.202185D-01 0.440357D-01 19 -0.143557D+00 0.165755D-02 -0.196605D+00 -0.105741D+00 0.244780D-01 20 0.155422D-01 0.208846D-01 -0.210674D-01 -0.566853D-02 0.383619D-01 21 -0.470741D-01 -0.843835D-02 -0.200760D-01 0.140291D-01 0.373091D-01 22 -0.840420D-01 -0.229009D-01 -0.321237D+00 -0.102645D+00 -0.122557D-01 23 0.214935D-01 0.300112D-01 -0.195869D-01 -0.326110D-01 0.499132D-02 24 -0.349188D-01 -0.424726D-01 -0.144594D-01 0.182307D-01 0.272663D-01 25 -0.339674D-01 -0.282069D-01 -0.162870D-01 -0.296930D-01 -0.408312D-01 26 0.185329D-01 0.221809D-01 0.124039D-01 -0.436241D-02 0.178414D-01 27 0.162124D-01 0.212884D-01 0.131151D-01 -0.551468D-02 0.694043D-02 28 0.208318D-01 0.221545D-01 0.180884D-01 0.195453D-01 0.292149D-01 29 0.178607D-01 0.192111D-01 0.123120D-01 0.577625D-02 0.117202D-01 30 0.934096D-02 0.312727D-01 0.770680D-02 -0.235297D-01 -0.444217D-01 31 0.257999D-01 0.246927D-01 0.278631D-01 0.356400D-01 0.289643D-01 32 0.461220D-02 0.272713D-01 0.111343D-01 -0.729201D-01 -0.185504D-01 33 0.188913D-01 0.301980D-01 0.230073D-01 0.204043D-01 0.303932D-01 34 0.196450D-01 0.304563D-01 0.117430D-01 -0.289496D-01 0.515508D-02 35 0.691998D-02 0.193806D-01 0.109794D-01 -0.693222D-01 -0.367433D-01 36 0.300962D-01 0.316591D-01 0.337153D-01 0.334656D-01 0.335695D-01 37 0.190462D-01 0.261925D-01 0.112572D-01 -0.428136D-01 -0.382794D-01 38 0.963673D-02 0.126060D-01 -0.299137D-01 -0.181409D-01 0.166746D-01 39 0.199330D-01 0.206032D-01 0.925573D-02 0.178532D-01 0.328836D-01 40 0.732265D-03 0.534856D-02 -0.537313D-01 -0.264479D-01 0.149750D-01 41 0.111591D-01 0.119649D-01 -0.821202D-02 -0.294771D-02 0.108732D-01 42 0.157095D-01 0.136675D-01 0.725634D-02 0.200390D-01 0.252362D-01 11 12 13 14 15 11 0.000000D+00 12 0.881478D-01 0.000000D+00 13 -0.279360D+00 -0.246840D-01 0.000000D+00 14 -0.716674D-01 0.165183D-01 -0.243055D+00 0.000000D+00 15 0.179926D-01 0.303514D-01 -0.132097D-01 0.105216D+00 0.000000D+00 16 -0.435713D-02 0.364674D-01 -0.224615D-01 0.982183D-01 0.310157D-01 17 -0.753340D-01 0.976803D-02 -0.585048D-01 -0.305489D+00 -0.258562D-01 18 0.239504D-01 0.393605D-01 0.147271D-01 -0.275616D-01 -0.152123D-01 19 -0.252572D-01 -0.195843D-02 -0.409945D-01 -0.119903D+00 -0.335023D-01 20 -0.157273D-01 -0.668467D-02 -0.414593D-01 -0.517852D-01 -0.691050D-01 21 0.260338D-01 0.300188D-01 0.181124D-01 0.121712D-01 0.415650D-02 22 -0.655303D-01 -0.484925D-01 -0.144713D-01 0.354055D-02 0.774105D-02 23 -0.532423D-01 -0.954403D-01 -0.395995D-01 -0.113341D-01 -0.479783D-02 24 0.147882D-01 0.113920D-01 0.974286D-02 0.132466D-01 0.933011D-02 25 -0.167594D-01 -0.439855D-01 0.591127D-02 0.197799D-01 0.242150D-01 26 -0.113292D+00 -0.462446D-02 -0.370855D+00 -0.116810D+00 -0.285500D-02 27 -0.308686D-01 0.172721D-01 -0.143710D-01 -0.281874D-01 0.215988D-01 28 0.249166D-01 0.316599D-01 -0.117257D-01 -0.260246D-01 -0.245162D-01 29 -0.263739D-01 -0.300524D-01 -0.126329D-01 0.241698D-01 0.315725D-01 30 0.735599D-02 0.198523D-01 0.162405D-01 0.215651D-01 0.321584D-01 31 0.312749D-01 0.321034D-01 0.275661D-01 0.318560D-01 0.308419D-01 32 -0.783675D-01 0.130458D-01 -0.339704D-01 -0.830244D-01 0.158769D-01 33 0.146446D-01 0.353164D-01 0.564244D-02 -0.167201D-01 0.149708D-01 34 -0.658216D-01 0.113190D-01 -0.676824D-01 -0.752239D-01 0.103245D-01 35 0.214717D-02 0.102348D-01 0.203153D-02 -0.133475D-01 0.228727D-01 36 0.162545D-01 0.276639D-01 0.135202D-01 0.175016D-01 0.293126D-01 37 0.100918D+00 0.225733D-01 -0.301099D-01 -0.558939D-02 0.371518D-01 38 -0.545329D-01 -0.446799D-01 -0.482223D+00 -0.866153D-01 -0.393637D-01 39 0.269200D-01 0.316605D-01 -0.304138D-01 -0.326073D-01 -0.702198D-01 40 -0.253773D-01 -0.306156D-01 -0.396010D-01 -0.397473D-01 -0.480952D-01 41 -0.888829D-01 -0.573079D-01 -0.342175D-01 -0.803813D-01 -0.458887D-02 42 0.321519D-01 0.268796D-01 0.516124D-01 0.313153D-01 0.207829D-01 16 17 18 19 20 16 0.000000D+00 17 -0.303221D-01 0.000000D+00 18 -0.247905D-01 0.525208D-01 0.000000D+00 19 0.176126D-01 -0.231044D+00 -0.229014D-01 0.000000D+00 20 0.237124D-01 -0.165523D-01 0.149331D-01 0.868596D-01 0.000000D+00 21 0.308903D-01 -0.279671D-01 -0.354448D-01 0.855147D-01 0.341903D-01 22 0.259445D-01 -0.118913D-02 0.288203D-01 -0.971049D-01 -0.337845D-01 23 0.207458D-01 -0.436496D-02 0.248216D-01 -0.284008D-01 -0.556677D-01 24 0.278352D-01 0.151533D-01 0.229022D-01 -0.216435D-01 -0.312616D-01 25 0.289247D-01 0.229672D-01 0.341091D-01 0.250595D-01 0.272080D-01 26 -0.463763D-01 -0.648365D-02 0.192607D-01 0.117048D-01 0.102384D-01 27 -0.612109D-01 -0.323851D-02 0.107792D-01 0.153352D-01 0.196532D-01 28 -0.394909D-01 0.712530D-02 0.138924D-01 0.133648D-01 0.683911D-02 29 0.275203D-01 0.203662D-01 0.301016D-01 0.187777D-01 0.172255D-01 30 0.174411D-01 0.175918D-01 0.255443D-01 0.256830D-01 0.393882D-01 31 0.264749D-01 0.371051D-01 0.397677D-01 0.272649D-01 0.373599D-01 32 -0.491216D-01 -0.744316D-01 -0.163872D-01 0.137720D-01 0.219003D-01 33 -0.430590D-01 -0.272718D-01 -0.425718D-01 0.178497D-01 0.263610D-01 34 -0.115200D+00 -0.382708D-01 -0.336094D-02 0.103707D-01 0.169706D-01 35 -0.162039D-01 -0.550251D-01 0.168557D-01 -0.287637D-02 0.262443D-01 36 0.472629D-02 0.306210D-01 0.289049D-01 0.347055D-01 0.337830D-01 37 -0.608165D-02 0.171529D-02 0.310258D-01 0.218833D-01 0.277775D-01 38 0.149015D-01 -0.121922D-01 0.163932D-01 -0.381823D-01 -0.650156D-01 39 0.236754D-02 0.136028D-02 0.133298D-01 -0.492999D-02 -0.264214D-01 40 0.281918D-01 -0.316594D-01 0.853955D-02 -0.736368D-01 -0.143455D+00 41 0.183520D-01 0.334823D-02 0.234105D-01 -0.118577D-02 -0.209061D-01 42 0.378436D-01 0.215776D-01 0.273120D-01 0.836691D-02 -0.550263D-02 21 22 23 24 25 21 0.000000D+00 22 0.430577D-02 0.000000D+00 23 0.204697D-01 0.137035D+00 0.000000D+00 24 -0.163573D-01 0.156941D+00 0.528987D-01 0.000000D+00 25 0.322134D-01 0.156458D+00 0.510727D-01 0.591946D-01 0.000000D+00 26 0.266607D-01 0.137300D-01 0.546716D-02 0.215043D-01 0.162811D-01 27 0.255442D-01 0.175659D-01 0.148077D-01 0.234568D-01 0.168338D-01 28 0.223393D-01 0.183056D-01 0.130092D-01 0.204761D-01 0.217050D-01 29 0.282977D-01 0.895495D-02 -0.842018D-03 0.187575D-01 0.875187D-02 30 0.283153D-01 0.218540D-01 0.249546D-01 0.259868D-01 0.118731D-01 31 0.148627D-01 0.274655D-01 0.291134D-01 0.224047D-01 0.243413D-01 32 0.219514D-01 0.136863D-01 0.141864D-01 0.241047D-01 0.155808D-01 33 0.167004D-01 0.264899D-01 0.244745D-01 0.264893D-01 0.255617D-01 34 0.277736D-01 0.173335D-01 0.106386D-01 0.244829D-01 0.175800D-01 35 0.238661D-01 0.164015D-01 0.150858D-01 0.218263D-01 0.700952D-02 36 0.342330D-01 0.271146D-01 0.246673D-01 0.287509D-01 0.217335D-01 37 0.382104D-01 0.139500D-01 0.104838D-01 0.321404D-01 0.766242D-02 38 0.982399D-02 -0.260829D-01 -0.664539D-01 -0.387549D-02 0.277053D-02 39 0.160000D-01 0.120066D-01 0.389694D-02 0.146489D-01 0.249626D-01 40 -0.437433D-02 -0.550584D-01 -0.119899D+00 -0.289044D-01 0.131416D-03 41 0.175165D-01 -0.228869D-01 -0.565157D-01 0.355713D-02 -0.568877D-02 42 0.190323D-01 -0.520250D-02 -0.347998D-01 0.177354D-02 0.683398D-02 26 27 28 29 30 26 0.000000D+00 27 0.145042D+00 0.000000D+00 28 0.148072D+00 0.560305D-01 0.000000D+00 29 0.135804D+00 0.547535D-01 0.564054D-01 0.000000D+00 30 0.154987D-01 0.800202D-02 0.204291D-01 0.171810D-01 0.000000D+00 31 0.234107D-01 0.194528D-01 0.221854D-01 0.241916D-01 -0.961763D-02 32 -0.344642D-01 -0.488669D-01 0.137791D-02 0.217143D-02 -0.539991D-01 33 0.372418D-02 -0.110341D-01 0.922128D-02 0.199048D-01 -0.368086D-01 34 -0.622746D-01 -0.124097D+00 -0.160979D-01 -0.101820D-01 0.284224D-01 35 -0.776086D-02 -0.233666D-01 0.117752D-01 0.249635D-02 -0.716430D-01 36 0.147572D-02 -0.205044D-01 0.128413D-01 0.749810D-02 0.210456D-01 37 -0.467623D-01 -0.691443D-01 0.265103D-01 -0.404198D-01 0.955326D-03 38 -0.998551D-01 0.255468D-01 -0.322467D-01 -0.256449D-01 0.205124D-01 39 -0.197970D-01 0.296145D-01 -0.586062D-01 0.148798D-02 0.240449D-01 40 0.301553D-01 0.405130D-01 0.276662D-01 0.356414D-01 0.207896D-01 41 -0.857172D-01 0.260082D-01 0.967195D-02 -0.368953D-01 0.175155D-01 42 0.417524D-01 0.491975D-01 0.326284D-01 0.409774D-01 0.229078D-01 31 32 33 34 35 31 0.000000D+00 32 0.222474D-01 0.000000D+00 33 0.111243D-01 0.456934D-02 0.000000D+00 34 0.407814D-01 -0.925073D-02 0.250042D-01 0.000000D+00 35 0.154079D-01 0.142937D+01 0.131758D+00 0.115466D+00 0.000000D+00 36 0.247793D-01 0.666446D-01 0.541394D-02 0.931030D-02 0.258652D+01 37 0.290997D-01 -0.612956D-01 0.156482D-01 -0.951905D-01 -0.547760D-01 38 0.238710D-01 0.760609D-02 0.187422D-01 0.841722D-03 0.125148D-01 39 0.233018D-01 0.138090D-01 0.170698D-01 0.642942D-02 0.184581D-01 40 0.224380D-01 0.119353D-01 0.201331D-01 0.113997D-01 0.178649D-01 41 0.216243D-01 0.108049D-01 0.205181D-01 0.695980D-02 0.102153D-01 42 0.229193D-01 0.239506D-01 0.265263D-01 0.246885D-01 0.213788D-01 36 37 38 39 40 36 0.000000D+00 37 -0.389757D-02 0.000000D+00 38 0.212496D-01 0.190459D-01 0.000000D+00 39 0.213500D-01 0.358062D-01 0.804276D-02 0.000000D+00 40 0.253264D-01 0.313843D-01 0.199838D-02 0.310799D-01 0.000000D+00 41 0.166318D-01 0.466319D-02 0.107021D+01 0.120264D+00 0.115246D+00 42 0.246363D-01 0.432705D-01 0.665234D-01 0.191421D-01 0.294808D-02 41 42 41 0.000000D+00 42 0.261770D+01 0.000000D+00 Paramagnetic spin-orbit (PSO) contribution to J (Hz): 1 2 3 4 5 1 0.000000D+00 2 0.182646D-01 0.000000D+00 3 -0.158459D+01 -0.102278D+01 0.000000D+00 4 0.757215D+00 -0.709852D-01 -0.144193D+01 0.000000D+00 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0.532576D+00 0.200597D+00 -0.781011D-01 40 0.700064D+00 0.936550D-01 0.628153D+00 0.355671D+00 -0.755912D-01 41 -0.914983D-01 -0.114984D-01 -0.868179D-01 -0.294488D-01 0.586190D-02 42 0.715082D+00 0.187938D+00 0.827620D+00 0.770280D+00 -0.904595D-01 36 37 38 39 40 36 0.000000D+00 37 -0.121604D+00 0.000000D+00 38 0.166743D+00 0.149452D+00 0.000000D+00 39 0.666120D+00 0.111715D+01 0.631108D-01 0.000000D+00 40 0.790181D+00 0.979189D+00 0.156811D-01 0.969691D+00 0.000000D+00 41 -0.703737D-01 -0.197312D-01 -0.113890D+01 -0.508871D+00 -0.487639D+00 42 0.768652D+00 0.135004D+01 0.522003D+00 0.597231D+00 0.919800D-01 41 42 41 0.000000D+00 42 -0.110762D+02 0.000000D+00 Diamagnetic spin-orbit (DSO) contribution to K (Hz): 1 2 3 4 5 1 0.000000D+00 2 0.579201D-01 0.000000D+00 3 0.151056D+00 0.217307D+00 0.000000D+00 4 0.233893D-01 0.541274D-01 0.174275D+00 0.000000D+00 5 -0.165377D-02 -0.293325D-01 0.507514D-02 0.138079D+00 0.000000D+00 6 -0.144405D-01 0.451645D-01 0.312099D-01 0.132978D+00 -0.363032D-01 7 -0.329407D-01 -0.297031D-01 -0.380006D-01 -0.348033D-01 -0.348090D-02 8 -0.348353D-02 0.928729D-01 0.512353D-01 0.334881D-01 -0.376802D-01 9 -0.143050D-01 0.221129D+00 0.696287D-01 0.459536D-01 -0.251833D-01 10 -0.274822D-01 0.510372D-01 0.542852D-01 0.441949D-01 -0.117357D-01 11 -0.219711D-01 0.713217D-01 -0.499636D-02 -0.156068D-01 -0.309833D-01 12 -0.321391D-01 -0.186657D-01 -0.230223D-01 -0.212179D-01 -0.291211D-01 13 -0.128213D-01 0.555052D-01 -0.826359D-02 -0.169673D-01 -0.276112D-01 14 -0.133916D-02 0.678360D-01 -0.775099D-02 -0.206416D-01 -0.325355D-01 15 -0.112150D-01 -0.210399D-01 -0.254028D-01 -0.264686D-01 -0.315875D-01 16 0.485645D-02 0.411247D-01 -0.906477D-02 -0.267076D-01 -0.319525D-01 17 0.550571D-01 0.215150D+00 0.606738D-01 0.181005D-01 -0.278542D-01 18 0.848579D-01 0.490165D-01 0.386193D-01 0.355104D-03 -0.258240D-01 19 0.191691D-01 0.736349D-01 0.382787D-01 0.269766D-01 -0.250987D-01 20 -0.228651D-01 -0.168849D-01 -0.288656D-01 -0.334313D-01 -0.415305D-01 21 0.353268D-01 0.135695D-01 0.330375D-01 0.418496D-01 -0.582881D-02 22 -0.253996D-01 -0.979624D-02 -0.162186D-01 -0.230722D-01 -0.303131D-01 23 -0.264729D-01 -0.891212D-02 -0.233654D-01 -0.354588D-01 -0.380697D-01 24 -0.204737D-01 -0.247512D-01 -0.209778D-01 -0.220532D-01 -0.223573D-01 25 -0.269043D-01 -0.143391D-01 -0.125700D-01 -0.141237D-01 -0.197356D-01 26 -0.156667D-01 0.738474D-02 -0.166077D-01 -0.226261D-01 -0.257249D-01 27 -0.883467D-02 0.236078D-01 -0.837617D-02 -0.183919D-01 -0.223273D-01 28 -0.154498D-01 -0.129994D-01 -0.216352D-01 -0.249084D-01 -0.258115D-01 29 -0.224444D-01 -0.133525D-01 -0.214102D-01 -0.228290D-01 -0.244060D-01 30 -0.417074D-02 0.595521D-01 0.198999D+00 0.277989D-01 0.879216D-02 31 0.105947D+00 -0.569777D-01 -0.288876D-01 0.139254D-01 0.449674D-01 32 0.279371D-01 0.202024D+00 0.656705D-01 -0.122015D-01 -0.290140D-01 33 0.592258D-01 0.482290D-01 0.499941D-01 -0.219883D-01 -0.273106D-01 34 -0.214567D-01 0.499694D-01 -0.267606D-01 -0.341256D-01 -0.407135D-01 35 -0.669503D-02 0.542099D-01 0.447376D-01 0.155824D-02 -0.130351D-01 36 -0.285599D-01 -0.600390D-01 -0.354081D-01 -0.376868D-01 -0.345314D-01 37 -0.236649D-01 0.451563D-01 -0.617741D-02 -0.191365D-01 -0.286168D-01 38 -0.152980D-01 0.954798D-03 -0.157873D-01 -0.175322D-01 -0.235286D-01 39 -0.167474D-01 -0.181662D-01 -0.230782D-01 -0.249456D-01 -0.265606D-01 40 -0.120972D-01 0.511349D-02 -0.115547D-01 -0.124982D-01 -0.207713D-01 41 -0.198583D-01 -0.126562D-01 -0.184787D-01 -0.191002D-01 -0.218471D-01 42 -0.229092D-01 -0.284709D-01 -0.250038D-01 -0.232939D-01 -0.234264D-01 6 7 8 9 10 6 0.000000D+00 7 0.140635D+00 0.000000D+00 8 0.181042D+00 0.860960D-02 0.000000D+00 9 0.621096D-01 -0.221491D-01 0.207641D+00 0.000000D+00 10 0.542761D-01 -0.852149D-02 0.469419D-01 0.204152D+00 0.000000D+00 11 -0.100059D-01 -0.255096D-01 0.573040D-01 0.185110D+00 0.373494D-01 12 -0.908703D-02 -0.162479D-01 0.436086D-01 0.430859D-01 0.261768D-01 13 -0.129546D-01 -0.235732D-01 0.399768D-01 0.610125D-01 -0.188662D-01 14 -0.194507D-01 -0.313212D-01 0.203147D-01 0.449193D-01 -0.314739D-01 15 -0.245972D-01 -0.284995D-01 -0.550937D-02 -0.195256D-01 -0.495171D-01 16 -0.317297D-01 -0.371366D-01 -0.262340D-01 -0.559091D-02 -0.367960D-01 17 0.143627D-01 -0.305399D-01 0.705159D-01 0.880981D-01 -0.315307D-01 18 -0.119067D-01 -0.338291D-01 -0.185763D-01 -0.299198D-01 -0.540184D-01 19 0.533784D-01 -0.113452D-01 0.186241D+00 0.672013D-01 -0.340699D-01 20 -0.224574D-01 -0.260733D-01 0.374363D-01 0.346445D-02 -0.479404D-01 21 0.656981D-01 0.101003D-01 0.353856D-01 -0.213897D-01 -0.460793D-01 22 0.355813D-01 0.317947D-01 0.157519D+00 0.430610D-01 0.152956D-01 23 -0.337953D-01 -0.378418D-01 0.289136D-01 0.369664D-01 -0.672224D-02 24 0.289234D-01 0.529318D-01 0.227029D-01 -0.287954D-01 -0.343425D-01 25 0.316846D-01 0.356028D-01 0.236347D-01 0.355757D-01 0.497954D-01 26 -0.237535D-01 -0.266521D-01 -0.144959D-01 -0.303077D-02 -0.197014D-01 27 -0.213572D-01 -0.257903D-01 -0.161503D-01 0.746001D-02 -0.828280D-02 28 -0.261179D-01 -0.267737D-01 -0.221514D-01 -0.257989D-01 -0.355889D-01 29 -0.221576D-01 -0.231208D-01 -0.153295D-01 -0.102096D-01 -0.138287D-01 30 -0.236967D-01 -0.403701D-01 -0.130084D-01 0.260844D-01 0.538096D-01 31 -0.338728D-01 -0.312921D-01 -0.353483D-01 -0.425537D-01 -0.348217D-01 32 -0.186347D-01 -0.352782D-01 -0.806201D-02 0.563529D-01 0.205335D-01 33 -0.297540D-01 -0.375924D-01 -0.279383D-01 -0.286177D-01 -0.384681D-01 34 -0.303969D-01 -0.378246D-01 -0.142075D-01 0.375784D-01 -0.744624D-02 35 -0.840406D-02 -0.231103D-01 -0.784757D-02 0.468416D-01 0.604846D-01 36 -0.389520D-01 -0.387776D-01 -0.401924D-01 -0.407604D-01 -0.409361D-01 37 -0.232438D-01 -0.321256D-01 -0.198025D-01 0.511146D-01 0.484095D-01 38 -0.108917D-01 -0.156711D-01 0.322552D-01 0.184848D-01 -0.216208D-01 39 -0.242761D-01 -0.249198D-01 -0.123136D-01 -0.237743D-01 -0.403340D-01 40 -0.344941D-03 -0.616319D-02 0.646377D-01 0.316771D-01 -0.187218D-01 41 -0.143300D-01 -0.155155D-01 0.723838D-02 0.320268D-02 -0.114194D-01 42 -0.189102D-01 -0.162726D-01 -0.934904D-02 -0.248900D-01 -0.304931D-01 11 12 13 14 15 11 0.000000D+00 12 0.171440D+00 0.000000D+00 13 0.186283D+00 0.440968D-01 0.000000D+00 14 0.488507D-01 -0.252460D-01 0.180692D+00 0.000000D+00 15 -0.258917D-01 -0.376368D-01 0.353880D-01 0.158460D+00 0.000000D+00 16 0.478397D-03 -0.456959D-01 0.374198D-01 0.161660D+00 -0.259341D-01 17 0.488581D-01 -0.179276D-01 0.602151D-01 0.173978D+00 0.347187D-01 18 -0.320030D-01 -0.488300D-01 -0.222646D-01 0.271530D-01 0.201563D-01 19 0.293789D-01 -0.408491D-03 0.448412D-01 0.504122D-01 0.389979D-01 20 0.197210D-01 0.724503D-02 0.533604D-01 0.604694D-01 0.837834D-01 21 -0.329680D-01 -0.372291D-01 -0.225422D-01 -0.213311D-01 -0.601297D-02 22 0.372591D-01 0.607895D-01 0.183206D-01 -0.408321D-02 -0.927904D-02 23 0.664178D-01 0.114323D+00 0.483170D-01 0.116761D-01 0.573834D-02 24 -0.207457D-01 -0.151444D-01 -0.118769D-01 -0.168045D-01 -0.113285D-01 25 0.200383D-01 0.529123D-01 -0.724758D-02 -0.247287D-01 -0.296195D-01 26 0.406401D-01 0.164681D-02 0.153756D+00 0.369831D-01 -0.391572D-02 27 0.332538D-01 -0.219853D-01 0.232924D-01 0.287856D-01 -0.274386D-01 28 -0.350719D-01 -0.400218D-01 0.196176D-01 0.318343D-01 0.297048D-01 29 0.341512D-01 0.359637D-01 0.217077D-01 -0.358890D-01 -0.399596D-01 30 -0.113267D-01 -0.241196D-01 -0.194194D-01 -0.272454D-01 -0.390717D-01 31 -0.383623D-01 -0.386332D-01 -0.331030D-01 -0.389713D-01 -0.371521D-01 32 0.513097D-01 -0.207293D-01 0.418197D-01 0.548142D-01 -0.187016D-01 33 -0.223866D-01 -0.441213D-01 -0.611041D-02 0.187128D-01 -0.187455D-01 34 0.780332D-01 -0.152467D-01 0.880510D-01 0.908401D-01 -0.137882D-01 35 0.264018D-01 -0.110711D-01 0.275543D-02 -0.987575D-02 -0.345196D-01 36 -0.208865D-01 -0.338465D-01 -0.153841D-01 -0.218717D-01 -0.356428D-01 37 0.172240D+00 -0.158600D-01 0.443183D-01 0.248797D-02 -0.465068D-01 38 0.482045D-01 0.531793D-01 0.179372D+00 0.540853D-01 0.672759D-01 39 -0.349750D-01 -0.415745D-01 0.319864D-01 0.378361D-01 0.869284D-01 40 0.328725D-01 0.360954D-01 0.358434D-01 0.433883D-01 0.592865D-01 41 0.385172D-01 0.806706D-01 0.387566D-01 -0.201168D-01 -0.212266D-01 42 -0.427895D-01 -0.332191D-01 -0.678444D-01 -0.387593D-01 -0.251075D-01 16 17 18 19 20 16 0.000000D+00 17 0.352280D-01 0.000000D+00 18 0.318017D-01 0.189351D+00 0.000000D+00 19 -0.300575D-01 0.176851D+00 0.244418D-01 0.000000D+00 20 -0.308492D-01 0.324336D-01 -0.193711D-01 0.165774D+00 0.000000D+00 21 -0.381043D-01 0.302099D-01 0.445674D-01 0.159140D+00 -0.292241D-01 22 -0.316595D-01 -0.791416D-02 -0.347784D-01 0.323138D-01 0.425114D-01 23 -0.256586D-01 0.296789D-02 -0.303630D-01 0.296295D-01 0.671734D-01 24 -0.340178D-01 -0.184158D-01 -0.275841D-01 0.267861D-01 0.380134D-01 25 -0.352337D-01 -0.287039D-01 -0.414510D-01 -0.351273D-01 -0.349387D-01 26 0.513760D-01 -0.592443D-02 -0.229929D-01 -0.169310D-01 -0.137791D-01 27 0.744072D-01 0.379722D-02 -0.128785D-01 -0.198969D-01 -0.238268D-01 28 0.484974D-01 -0.127494D-01 -0.164187D-01 -0.170467D-01 -0.822695D-02 29 -0.358420D-01 -0.272939D-01 -0.366779D-01 -0.240515D-01 -0.209529D-01 30 -0.210006D-01 -0.267651D-01 -0.322773D-01 -0.333268D-01 -0.486998D-01 31 -0.320240D-01 -0.467048D-01 -0.488132D-01 -0.347457D-01 -0.457015D-01 32 0.740275D-01 0.590089D-01 0.271582D-01 -0.121463D-01 -0.270766D-01 33 0.525875D-01 0.366017D-01 0.518841D-01 -0.206842D-01 -0.319560D-01 34 0.138615D+00 0.480343D-01 0.407794D-02 -0.150790D-01 -0.206669D-01 35 -0.584813D-02 -0.158429D-01 -0.269385D-01 -0.243682D-01 -0.326291D-01 36 -0.582485D-02 -0.383863D-01 -0.347540D-01 -0.418542D-01 -0.406091D-01 37 0.631458D-02 -0.488596D-02 -0.384220D-01 -0.292552D-01 -0.348054D-01 38 -0.191849D-01 0.206869D-01 -0.175452D-01 0.404648D-01 0.771327D-01 39 -0.330310D-02 -0.331679D-02 -0.157868D-01 0.381509D-02 0.317239D-01 40 -0.359361D-01 0.373764D-01 -0.106773D-01 0.822647D-01 0.170294D+00 41 -0.330061D-01 -0.151436D-01 -0.310271D-01 -0.329946D-02 0.710705D-02 42 -0.458763D-01 -0.268674D-01 -0.328769D-01 -0.108837D-01 0.620540D-02 21 22 23 24 25 21 0.000000D+00 22 -0.939337D-02 0.000000D+00 23 -0.261089D-01 0.121796D+00 0.000000D+00 24 0.198202D-01 0.109689D+00 -0.546247D-01 0.000000D+00 25 -0.402640D-01 0.111016D+00 -0.523814D-01 -0.612598D-01 0.000000D+00 26 -0.325371D-01 -0.161188D-01 -0.616418D-02 -0.259482D-01 -0.191172D-01 27 -0.309164D-01 -0.210059D-01 -0.178385D-01 -0.283987D-01 -0.201733D-01 28 -0.270345D-01 -0.220075D-01 -0.156476D-01 -0.247382D-01 -0.262338D-01 29 -0.344104D-01 -0.108055D-01 0.123090D-02 -0.226921D-01 -0.104208D-01 30 -0.360623D-01 -0.269800D-01 -0.303406D-01 -0.318614D-01 -0.145455D-01 31 -0.186447D-01 -0.339361D-01 -0.352238D-01 -0.272740D-01 -0.295378D-01 32 -0.257427D-01 -0.222952D-01 -0.177223D-01 -0.298406D-01 -0.198030D-01 33 -0.200760D-01 -0.326558D-01 -0.295948D-01 -0.319900D-01 -0.309501D-01 34 -0.337795D-01 -0.208666D-01 -0.126303D-01 -0.296567D-01 -0.211062D-01 35 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0.442924D-01 34 0.714662D-01 0.147454D+00 0.181316D-01 0.108410D-01 -0.378004D-01 35 0.125346D-02 0.223834D-01 -0.185885D-01 -0.613611D-02 0.873515D-01 36 -0.283910D-02 0.240008D-01 -0.158552D-01 -0.935431D-02 -0.260928D-01 37 0.565838D-01 0.842318D-01 -0.344725D-01 0.495302D-01 -0.117130D-02 38 0.368188D-01 -0.393831D-01 0.294302D-01 0.209056D-01 -0.246030D-01 39 0.279171D-01 -0.378369D-01 0.720247D-01 -0.269920D-02 -0.288707D-01 40 -0.435143D-01 -0.509312D-01 -0.363287D-01 -0.464877D-01 -0.249086D-01 41 0.230539D-01 -0.303991D-01 -0.221066D-02 0.584488D-01 -0.210368D-01 42 -0.547751D-01 -0.605905D-01 -0.398096D-01 -0.497167D-01 -0.274409D-01 31 32 33 34 35 31 0.000000D+00 32 -0.305089D-01 0.000000D+00 33 -0.140087D-01 0.167091D+00 0.000000D+00 34 -0.502468D-01 0.179233D+00 -0.268054D-01 0.000000D+00 35 -0.197724D-01 0.131240D+00 -0.183042D-01 -0.854284D-02 0.000000D+00 36 -0.303343D-01 -0.452386D-01 -0.227271D-02 -0.837098D-02 0.990763D-01 37 -0.348297D-01 0.700588D-01 -0.212798D-01 0.114014D+00 0.608822D-01 38 -0.281734D-01 -0.929199D-02 -0.221951D-01 -0.156350D-02 -0.177865D-01 39 -0.278655D-01 -0.160328D-01 -0.204149D-01 -0.766698D-02 -0.240124D-01 40 -0.267283D-01 -0.143641D-01 -0.242230D-01 -0.137421D-01 -0.209140D-01 41 -0.264754D-01 -0.130937D-01 -0.244689D-01 -0.654360D-02 -0.125561D-01 42 -0.274362D-01 -0.288716D-01 -0.318865D-01 -0.294988D-01 -0.262134D-01 36 37 38 39 40 36 0.000000D+00 37 0.336668D-02 0.000000D+00 38 -0.256107D-01 -0.236594D-01 0.000000D+00 39 -0.256373D-01 -0.446334D-01 0.156585D+00 0.000000D+00 40 -0.303510D-01 -0.394983D-01 0.167316D+00 -0.339788D-01 0.000000D+00 41 -0.193183D-01 -0.148994D-02 0.122640D+00 -0.238946D-01 -0.170253D-01 42 -0.295765D-01 -0.528563D-01 -0.519321D-01 -0.199841D-01 0.136796D-03 41 42 41 0.000000D+00 42 0.957305D-01 0.000000D+00 Diamagnetic spin-orbit (DSO) contribution to J (Hz): 1 2 3 4 5 1 0.000000D+00 2 -0.616375D-01 0.000000D+00 3 -0.160750D+00 0.428862D+00 0.000000D+00 4 -0.248904D-01 0.106822D+00 0.343937D+00 0.000000D+00 5 0.699754D-02 -0.230170D+00 0.398241D-01 0.108350D+01 0.000000D+00 6 0.153673D-01 0.891333D-01 0.615935D-01 0.262435D+00 -0.284868D+00 7 0.139381D+00 -0.233078D+00 -0.298187D+00 -0.273098D+00 -0.108604D+00 8 0.370711D-02 0.183287D+00 0.101114D+00 0.660896D-01 -0.295673D+00 9 0.152231D-01 0.436403D+00 0.137414D+00 0.906905D-01 -0.197611D+00 10 0.116285D+00 0.400484D+00 0.425971D+00 0.346793D+00 -0.366152D+00 11 0.233813D-01 0.140755D+00 -0.986044D-02 -0.308005D-01 -0.243123D+00 12 0.135989D+00 -0.146468D+00 -0.180653D+00 -0.166495D+00 -0.908577D+00 13 0.136442D-01 0.109541D+00 -0.163084D-01 -0.334854D-01 -0.216663D+00 14 0.142511D-02 0.133876D+00 -0.152968D-01 -0.407366D-01 -0.255303D+00 15 0.474539D-01 -0.165098D+00 -0.199334D+00 -0.207696D+00 -0.985530D+00 16 -0.205490D-01 0.322702D+00 -0.711303D-01 -0.209572D+00 -0.996916D+00 17 -0.585907D-01 0.424605D+00 0.119741D+00 0.357217D-01 -0.218569D+00 18 -0.359057D+00 0.384628D+00 0.303042D+00 0.278647D-02 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0.365320D+00 0.293077D+00 12 -0.713050D-01 -0.506934D+00 0.342193D+00 0.338091D+00 0.816716D+00 13 -0.255663D-01 -0.184977D+00 0.788951D-01 0.120410D+00 -0.148041D+00 14 -0.383864D-01 -0.245775D+00 0.400915D-01 0.886493D-01 -0.246973D+00 15 -0.193012D+00 -0.889182D+00 -0.432315D-01 -0.153216D+00 -0.154493D+01 16 -0.248980D+00 -0.115866D+01 -0.205855D+00 -0.438713D-01 -0.114803D+01 17 0.283452D-01 -0.239644D+00 0.139165D+00 0.173864D+00 -0.247419D+00 18 -0.934309D-01 -0.105547D+01 -0.145766D+00 -0.234778D+00 -0.168537D+01 19 0.105344D+00 -0.890250D-01 0.367552D+00 0.132623D+00 -0.267343D+00 20 -0.176221D+00 -0.813487D+00 0.293759D+00 0.271852D-01 -0.149574D+01 21 0.515527D+00 0.315129D+00 0.277667D+00 -0.167843D+00 -0.143767D+01 22 0.702205D-01 0.249490D+00 0.310868D+00 0.849819D-01 0.120023D+00 23 -0.265189D+00 -0.118066D+01 0.226882D+00 0.290072D+00 -0.209734D+00 24 0.226959D+00 0.165147D+01 0.178147D+00 -0.225955D+00 -0.107148D+01 25 0.248626D+00 0.111081D+01 0.185459D+00 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0.403142D+00 -0.116920D-01 -0.180423D+00 -0.334137D-01 -0.108123D+00 27 0.232150D+01 0.297964D-01 -0.401807D+00 -0.156129D+00 -0.743394D+00 28 0.151312D+01 -0.100043D+00 -0.512262D+00 -0.133764D+00 -0.256681D+00 29 -0.111827D+01 -0.214172D+00 -0.114435D+01 -0.188730D+00 -0.653728D+00 30 -0.655218D+00 -0.210023D+00 -0.100705D+01 -0.261512D+00 -0.151943D+01 31 -0.999148D+00 -0.366488D+00 -0.152297D+01 -0.272646D+00 -0.142588D+01 32 0.580887D+00 0.116456D+00 0.213108D+00 -0.239709D-01 -0.212467D+00 33 0.164073D+01 0.287210D+00 0.161878D+01 -0.162307D+00 -0.997027D+00 34 0.432479D+01 0.376920D+00 0.127232D+00 -0.118323D+00 -0.644806D+00 35 0.247450D-01 0.168597D-01 0.113984D+00 0.259321D-01 0.138063D+00 36 -0.181735D+00 -0.301214D+00 -0.108432D+01 -0.328426D+00 -0.126700D+01 37 0.197015D+00 -0.383396D-01 -0.119876D+01 -0.229563D+00 -0.108593D+01 38 -0.150542D+00 0.408262D-01 -0.137675D+00 0.798584D-01 0.605253D+00 39 -0.103057D+00 -0.260265D-01 -0.492546D+00 0.299366D-01 0.989785D+00 40 -0.112121D+01 0.293289D+00 -0.333133D+00 0.645523D+00 0.531317D+01 41 0.139658D+00 0.161155D-01 0.131284D+00 0.351122D-02 -0.300719D-01 42 -0.143134D+01 -0.210826D+00 -0.102576D+01 -0.854032D-01 0.193608D+00 21 22 23 24 25 21 0.000000D+00 22 -0.737088D-01 0.000000D+00 23 -0.814598D+00 0.955722D+00 0.000000D+00 24 0.618390D+00 0.860718D+00 -0.170429D+01 0.000000D+00 25 -0.125623D+01 0.871134D+00 -0.163430D+01 -0.191130D+01 0.000000D+00 26 -0.255316D+00 -0.318109D-01 -0.483697D-01 -0.203613D+00 -0.150011D+00 27 -0.964591D+00 -0.164831D+00 -0.556560D+00 -0.886038D+00 -0.629406D+00 28 -0.843475D+00 -0.172691D+00 -0.488206D+00 -0.771831D+00 -0.818494D+00 29 -0.107360D+01 -0.847900D-01 0.384041D-01 -0.707991D+00 -0.325130D+00 30 -0.112514D+01 -0.211709D+00 -0.946624D+00 -0.994074D+00 -0.453820D+00 31 -0.581712D+00 -0.266294D+00 -0.109898D+01 -0.850947D+00 -0.921578D+00 32 -0.202001D+00 -0.440001D-01 -0.139065D+00 -0.234157D+00 -0.155392D+00 33 -0.626371D+00 -0.256247D+00 -0.923355D+00 -0.998087D+00 -0.965640D+00 34 -0.105392D+01 -0.163738D+00 -0.394065D+00 -0.925287D+00 -0.658512D+00 35 0.128534D+00 0.166273D-01 0.677130D-01 0.105530D+00 0.278080D-01 36 -0.128332D+01 -0.257042D+00 -0.921199D+00 -0.108121D+01 -0.815253D+00 37 -0.146499D+01 -0.154149D+00 -0.422836D+00 -0.124819D+01 -0.309403D+00 38 -0.921098D-01 0.564293D-01 0.607483D+00 0.203356D-01 -0.432377D-01 39 -0.610627D+00 -0.125391D+00 -0.200787D+00 -0.567011D+00 -0.966528D+00 40 0.151449D+00 0.506639D+00 0.446442D+01 0.106577D+01 -0.346494D-01 41 0.107197D+00 -0.167026D-01 -0.251412D+00 0.330224D-01 -0.919081D-02 42 -0.722208D+00 0.349559D-01 0.125842D+01 -0.790844D-01 -0.269753D+00 26 27 28 29 30 26 0.000000D+00 27 0.909559D+00 0.000000D+00 28 0.877709D+00 -0.181162D+01 0.000000D+00 29 0.896501D+00 -0.177198D+01 -0.184003D+01 0.000000D+00 30 -0.145896D+00 -0.287404D+00 -0.765101D+00 -0.641253D+00 0.000000D+00 31 -0.220182D+00 -0.722252D+00 -0.829430D+00 -0.905914D+00 0.521616D+00 32 0.466379D-01 0.439175D+00 -0.213719D-01 -0.388294D-01 0.492333D+00 33 -0.485710D-01 0.414639D+00 -0.351192D+00 -0.769133D+00 0.138192D+01 34 0.560788D+00 0.460056D+01 0.565704D+00 0.338240D+00 -0.117937D+01 35 -0.133391D-02 -0.947102D-01 0.786532D-01 0.259635D-01 -0.369608D+00 36 -0.222782D-01 0.748824D+00 -0.494682D+00 -0.291854D+00 -0.814093D+00 37 0.444007D+00 0.262803D+01 -0.107554D+01 0.154534D+01 -0.365444D-01 38 0.726628D-01 -0.309035D+00 0.230936D+00 0.164044D+00 -0.193057D+00 39 0.219063D+00 -0.118051D+01 0.224717D+01 -0.842148D-01 -0.900764D+00 40 -0.341453D+00 -0.158905D+01 -0.113345D+01 -0.145041D+01 -0.777147D+00 41 -0.245335D-01 0.128627D+00 0.935390D-02 -0.247313D+00 0.890127D-01 42 -0.429815D+00 -0.189042D+01 -0.124206D+01 -0.155116D+01 -0.856155D+00 31 32 33 34 35 31 0.000000D+00 32 -0.239401D+00 0.000000D+00 33 -0.437071D+00 0.131114D+01 0.000000D+00 34 -0.156770D+01 0.140643D+01 -0.836328D+00 0.000000D+00 35 0.836626D-01 -0.139663D+00 0.774503D-01 0.361471D-01 0.000000D+00 36 -0.946430D+00 -0.354983D+00 -0.709085D-01 -0.261174D+00 -0.419219D+00 37 -0.108669D+01 0.549745D+00 -0.663929D+00 0.355722D+01 -0.257609D+00 38 -0.221074D+00 -0.183380D-01 -0.174163D+00 -0.122687D-01 0.189281D-01 39 -0.869403D+00 -0.125808D+00 -0.636944D+00 -0.239210D+00 0.101603D+00 40 -0.833921D+00 -0.112714D+00 -0.755757D+00 -0.428752D+00 0.884930D-01 41 0.112024D+00 0.139341D-01 0.103535D+00 0.276877D-01 -0.720517D-02 42 -0.856009D+00 -0.226553D+00 -0.994857D+00 -0.920361D+00 0.110916D+00 36 37 38 39 40 36 0.000000D+00 37 0.105040D+00 0.000000D+00 38 -0.200964D+00 -0.185653D+00 0.000000D+00 39 -0.799882D+00 -0.139256D+01 0.122871D+01 0.000000D+00 40 -0.946950D+00 -0.123235D+01 0.131291D+01 -0.106014D+01 0.000000D+00 41 0.817408D-01 0.630435D-02 -0.130511D+00 0.101104D+00 0.720385D-01 42 -0.922787D+00 -0.164911D+01 -0.407506D+00 -0.623502D+00 0.426801D-02 41 42 41 0.000000D+00 42 -0.405062D+00 0.000000D+00 Total nuclear spin-spin coupling K (Hz): 1 2 3 4 5 1 0.000000D+00 2 0.705741D+01 0.000000D+00 3 -0.187874D+02 0.198874D+02 0.000000D+00 4 0.316543D+00 0.532764D-02 0.224057D+02 0.000000D+00 5 0.162163D+00 0.663741D+00 0.358757D+00 0.191954D+02 0.000000D+00 6 0.704199D+00 0.761233D+00 0.133077D+00 0.366801D+02 -0.688400D-01 7 -0.123092D+00 -0.884402D-01 0.129318D+01 -0.391623D-01 0.262651D+00 8 -0.386351D+00 0.101192D+01 0.147764D+01 -0.164685D+00 0.100856D+01 9 0.102992D+01 0.159548D+02 0.208679D+00 0.181254D+01 -0.180744D+00 10 -0.844905D-01 -0.358634D+00 0.296531D+00 -0.155590D-01 0.419215D-02 11 0.453802D+00 -0.642844D+00 0.114464D+01 -0.100320D+00 -0.182362D-02 12 0.211354D+00 0.899718D+00 0.126575D+00 -0.786087D-02 -0.691927D-02 13 0.257809D+00 0.914325D+00 -0.142228D+00 -0.148330D-02 -0.696135D-02 14 0.285983D+00 -0.615990D+00 0.101055D+01 -0.350125D-01 0.609250D-02 15 -0.798840D-02 0.791277D+00 0.640096D-02 -0.851983D-02 -0.434099D-02 16 0.339581D-02 0.160230D+00 -0.375927D-01 -0.181088D-02 -0.685260D-02 17 0.413339D+01 0.163093D+02 -0.856624D+00 -0.320966D-01 -0.175255D-01 18 0.607064D-01 -0.398935D+00 0.293242D+00 -0.155594D-01 -0.375271D-02 19 0.391455D+00 0.841490D+00 -0.235867D+00 0.122301D+01 -0.269139D+00 20 0.696751D-01 0.516003D+00 -0.545523D-01 0.161097D-01 -0.207542D-01 21 0.259741D-01 0.195158D-01 -0.235833D-01 0.553900D-01 -0.194893D-02 22 -0.140654D-02 0.119284D+01 -0.200863D+00 0.201838D+01 -0.633575D-03 23 -0.120877D-01 -0.268899D-01 0.249202D-02 0.258707D+00 0.874468D-02 24 -0.143300D-01 0.509786D-01 -0.598775D-02 0.331211D-02 -0.281746D-02 25 -0.123914D-01 -0.285508D-01 0.941245D-03 -0.208113D-01 -0.213789D-02 26 0.899868D-02 -0.792921D-01 0.295506D-01 0.222413D-01 -0.893520D-02 27 -0.470479D-03 0.258305D-01 -0.132095D-02 -0.454543D-02 -0.413147D-02 28 -0.392925D-02 -0.803738D-03 -0.656929D-02 -0.418354D-02 -0.487954D-02 29 0.262827D-02 -0.145196D-02 -0.588037D-02 -0.591175D-02 -0.430045D-02 30 0.598383D+00 -0.478769D+00 0.167968D+02 -0.604426D+00 0.142457D+00 31 0.155896D+02 0.889781D+00 -0.266913D+00 -0.333705D-03 0.643282D-02 32 -0.108661D+00 0.210228D+02 -0.350782D+00 0.117102D+01 0.381007D-01 33 0.470653D-02 -0.424204D+00 0.378208D+00 -0.142573D-01 -0.124598D-02 34 -0.449326D-01 -0.295513D+00 0.704040D+00 0.148447D+00 0.129346D-01 35 -0.133504D+00 0.618470D+01 0.206648D+01 -0.494215D-01 -0.282447D-03 36 -0.189109D-01 0.951283D+00 -0.250729D-01 -0.105971D-01 -0.568821D-02 37 0.266669D-01 0.196529D+00 -0.180136D-01 -0.583746D-03 -0.726764D-02 38 -0.419352D-03 0.163494D-01 -0.164189D-01 -0.720030D-02 -0.452125D-02 39 -0.324512D-02 0.122474D-01 -0.298008D-02 -0.676173D-02 -0.480533D-02 40 -0.851437D-03 -0.106050D-02 -0.299067D-02 -0.622962D-02 -0.386049D-02 41 0.127191D+00 0.142943D+00 0.233327D-01 -0.193988D-02 -0.381211D-02 42 -0.621641D-03 0.955259D-03 -0.391368D-02 -0.566205D-02 -0.410758D-02 6 7 8 9 10 6 0.000000D+00 7 0.190808D+02 0.000000D+00 8 0.199759D+02 0.489918D+00 0.000000D+00 9 -0.374495D+00 0.312135D+00 0.164689D+02 0.000000D+00 10 0.338664D+00 -0.109357D-01 -0.171208D+00 0.160116D+02 0.000000D+00 11 0.162230D+01 0.762264D-01 -0.418874D+00 0.166138D+02 -0.222057D+00 12 -0.443203D-01 -0.155703D-02 0.267241D+00 -0.453570D+00 0.841757D-01 13 -0.405653D-01 -0.954144D-02 0.476787D-01 -0.765502D+00 0.832921D+00 14 0.193630D+00 -0.965319D-02 -0.560054D-02 0.106510D+01 -0.687560D-01 15 -0.780194D-02 -0.491649D-02 -0.350835D-02 -0.459626D-01 0.444106D-02 16 -0.139032D-01 -0.724990D-02 -0.224247D-01 -0.337368D-01 -0.610234D-02 17 0.150620D+00 -0.168684D-01 0.412159D+00 0.745766D+00 0.754568D+00 18 -0.275675D-01 -0.177240D-02 0.645997D+00 0.554587D+00 0.317253D-01 19 -0.100140D+01 0.144806D+00 0.155298D+02 0.117796D+01 0.757382D+00 20 0.651296D+00 0.118102D-01 -0.255557D+00 0.395816D-01 -0.253753D-01 21 0.808452D+00 0.246519D-02 -0.429296D+00 0.344861D+00 0.229535D-01 22 0.510563D+00 0.694757D+00 0.193136D+02 0.234335D+00 0.394168D-01 23 0.141417D+01 0.376300D-02 -0.443712D+00 0.217542D+00 -0.635530D-02 24 0.451706D+00 0.435659D-02 -0.527802D+00 0.106490D+01 -0.242629D-01 25 0.353709D+00 0.336143D-02 -0.518391D+00 0.201114D+00 0.290841D-02 26 -0.795048D-02 0.143337D-02 -0.276063D-01 0.145588D+01 -0.266787D-01 27 -0.131136D-02 -0.440371D-02 0.377296D-02 -0.575744D-02 -0.133305D-02 28 0.936724D-02 -0.424729D-02 -0.401957D-02 0.160184D+00 0.158908D-02 29 -0.652650D-03 -0.387320D-02 -0.245781D-02 0.999342D-04 -0.889253D-03 30 0.815157D+00 -0.462537D-01 -0.128720D+00 0.815062D-01 0.511822D-02 31 -0.582029D-01 -0.514905D-02 -0.477767D-02 0.637039D-01 -0.674336D-02 32 -0.186789D+00 0.634331D-02 0.136912D+01 -0.441779D+00 0.452601D-01 33 -0.139335D-01 -0.768689D-02 0.157364D-01 0.694128D+00 -0.251824D-01 34 0.316070D-02 -0.814792D-02 -0.278311D-01 0.173479D+00 -0.710067D-02 35 0.728896D-01 -0.934723D-02 -0.908103D-01 0.111307D+01 0.686598D-01 36 -0.102532D-01 -0.740373D-02 -0.343297D-02 -0.144043D-01 -0.601653D-02 37 0.221629D-01 0.106801D-01 0.105156D+01 -0.537817D+00 0.162326D+00 38 0.659776D-01 -0.464913D-02 -0.101262D+00 0.610933D-01 -0.276144D-01 39 -0.681979D-02 -0.434166D-02 -0.723890D-02 -0.253273D-01 0.169861D-02 40 -0.278505D-02 -0.631478D-03 0.136809D-01 -0.704803D-02 -0.247486D-02 41 0.837061D-02 -0.458488D-02 0.870621D-01 0.120755D+00 -0.575899D-02 42 -0.155196D-02 -0.250575D-02 -0.315388D-02 -0.402643D-02 -0.601221D-02 11 12 13 14 15 11 0.000000D+00 12 0.150781D+02 0.000000D+00 13 0.169905D+02 -0.489199D+00 0.000000D+00 14 -0.213581D+00 0.450124D+00 0.170108D+02 0.000000D+00 15 0.402564D+00 0.753634D-02 -0.434890D+00 0.147106D+02 0.000000D+00 16 0.597389D-01 -0.221164D-01 -0.378255D+00 0.149344D+02 -0.446532D+00 17 0.145793D+01 -0.207824D-01 -0.761459D+00 0.164519D+02 -0.448897D+00 18 -0.291010D-01 0.542274D-03 0.889351D+00 -0.251658D+00 0.993096D-01 19 -0.855830D-01 0.293376D-02 0.938159D-01 -0.537035D+00 0.419673D+00 20 -0.934464D-02 0.249672D-03 -0.593620D-02 0.865510D+00 0.544345D-02 21 -0.284029D-01 -0.692165D-02 -0.461078D-01 0.729785D+00 -0.952571D-02 22 0.100508D+01 0.354863D-01 -0.525754D-01 -0.459316D-01 -0.452714D-02 23 0.300026D-01 0.121700D-01 0.540197D-02 -0.159387D-02 0.744865D-03 24 0.389706D-01 -0.617432D-02 -0.386262D-02 -0.459309D-02 -0.103384D-02 25 -0.182472D-01 0.838478D-02 0.705814D-02 -0.819164D-02 -0.509081D-02 26 0.962355D+00 0.257329D-01 0.177353D+02 -0.980905D-02 0.407668D-01 27 0.317968D+00 -0.758634D-02 -0.411943D+00 0.375634D+00 -0.941551D-02 28 0.121271D+01 -0.199787D-01 -0.393822D+00 0.306706D+00 -0.211548D-02 29 0.287598D+00 -0.178464D-02 -0.472323D+00 0.131229D+01 -0.197114D-01 30 -0.139968D-01 -0.598600D-02 0.429116D-02 0.610944D-01 0.305258D-02 31 0.496176D-01 0.566838D-03 0.449943D-02 -0.120601D-01 -0.714727D-02 32 0.836271D+00 0.911572D-01 -0.967139D-01 0.149142D+01 0.137380D+00 33 0.163875D-02 -0.126540D-01 0.930675D-02 -0.366351D-01 0.129207D-02 34 0.179674D-01 -0.337700D-02 0.291979D-01 0.610393D-01 -0.298073D-02 35 -0.928358D-01 -0.136774D-01 -0.104464D-01 -0.115691D+00 -0.226324D-01 36 -0.512532D-02 -0.659168D-02 -0.417597D-02 -0.113100D-01 -0.564908D-02 37 0.147603D+02 -0.473157D+00 -0.478125D+00 0.636654D-01 -0.203846D-01 38 -0.356826D+00 0.625886D+00 0.190703D+02 0.156609D+01 0.117803D+01 39 0.625000D+00 -0.966362D-02 -0.348382D+00 0.235784D+00 0.292190D-02 40 0.191028D+00 -0.355933D-02 -0.310625D+00 0.138375D+00 0.444177D-02 41 0.188988D+01 0.367051D-01 0.637259D+01 0.179569D+01 0.146616D+00 42 -0.150417D-01 -0.762188D-02 0.969612D+00 0.380534D-01 0.225729D-03 16 17 18 19 20 16 0.000000D+00 17 -0.425273D+00 0.000000D+00 18 0.131314D+00 0.162885D+02 0.000000D+00 19 0.124464D+01 0.162455D+02 -0.216055D+00 0.000000D+00 20 0.685113D-02 -0.393533D+00 0.304710D-01 0.150183D+02 0.000000D+00 21 0.248217D-01 -0.306891D+00 0.239776D+00 0.155556D+02 -0.412493D+00 22 0.229005D-02 0.110957D+01 -0.266526D-01 0.512091D+00 0.606945D+00 23 -0.538028D-02 -0.153066D-01 0.611547D-04 0.220237D+00 0.591925D-02 24 -0.624337D-02 -0.259634D-01 -0.212810D-02 0.264970D+00 0.602944D-03 25 -0.567009D-02 0.659194D-01 0.109681D-01 0.119609D+01 0.297200D-02 26 0.927989D+00 0.128707D+01 -0.231378D-01 0.683659D-02 0.789903D-02 27 0.501956D-02 -0.722714D-02 -0.149616D-02 -0.379809D-02 -0.407495D-02 28 0.574096D-02 0.135698D-02 -0.175001D-02 -0.338399D-02 -0.487939D-03 29 0.191751D-01 0.147699D+00 0.525570D-02 -0.106873D-01 -0.206418D-02 30 -0.382622D-02 0.555208D+00 -0.216575D-01 0.185773D+00 -0.437468D-02 31 -0.516746D-02 0.812230D-01 -0.110921D-01 -0.223471D-01 -0.908242D-02 32 0.179316D+00 0.183985D+01 0.246791D-01 0.195483D+01 0.177686D+00 33 0.965509D-02 0.771342D-01 0.521174D-02 -0.283867D-01 -0.603369D-02 34 0.117417D-01 0.137096D+00 -0.361356D-02 -0.447054D-01 -0.523744D-02 35 -0.133276D-01 0.188902D+01 -0.703680D-01 0.467756D+00 0.975922D-01 36 -0.822372D-03 0.724832D-01 -0.768752D-02 0.462686D-01 -0.127471D-02 37 -0.429999D-02 -0.356868D-01 -0.495991D-02 -0.557266D-01 -0.567462D-02 38 0.862644D+00 0.118063D+00 -0.183873D-01 0.122889D+00 0.136760D+00 39 -0.116403D-01 -0.195849D-02 -0.201721D-02 0.427956D-01 0.349083D-02 40 -0.151267D-01 -0.114600D-01 -0.155812D-02 0.719664D-01 0.774888D-02 41 0.340312D+00 0.204327D-01 0.648972D-01 -0.527333D-02 0.452046D-02 42 0.579623D-02 -0.563383D-02 -0.284297D-02 0.215126D-02 0.813253D-03 21 22 23 24 25 21 0.000000D+00 22 0.690482D-01 0.000000D+00 23 -0.968257D-02 0.150211D+02 0.000000D+00 24 -0.440859D-02 0.147939D+02 -0.387770D+00 0.000000D+00 25 -0.175394D-01 0.146343D+02 -0.390040D+00 -0.399638D+00 0.000000D+00 26 -0.897511D-02 0.993392D-01 -0.773837D-03 -0.540093D-02 -0.198353D-03 27 -0.513967D-02 -0.357288D-02 -0.317617D-02 -0.504989D-02 -0.320340D-02 28 -0.260436D-02 -0.534389D-02 -0.269418D-02 -0.441475D-02 -0.437942D-02 29 -0.458176D-02 -0.292202D-02 0.213631D-03 -0.398268D-02 -0.170657D-02 30 -0.913429D-02 0.104834D-01 -0.637332D-02 -0.694030D-02 -0.446270D-02 31 -0.388288D-02 -0.667497D-02 -0.587348D-02 -0.471619D-02 -0.481667D-02 32 -0.457878D-01 0.927572D-01 -0.155828D-02 0.549210D-01 -0.379354D-02 33 -0.187061D-02 0.613590D-01 -0.497928D-02 0.598229D-03 -0.541045D-02 34 -0.211001D-02 -0.277961D-02 -0.178862D-02 -0.531907D-02 -0.360868D-02 35 0.122556D-01 0.248508D-01 -0.275043D-02 -0.172352D-02 -0.571532D-03 36 -0.648471D-02 -0.774289D-02 -0.492915D-02 -0.631403D-02 -0.455035D-02 37 -0.112226D-01 0.332894D-01 -0.465691D-02 -0.114619D-01 -0.918419D-04 38 0.123732D+00 0.119541D+00 0.455523D-01 -0.867648D-02 0.462808D-02 39 -0.340292D-03 0.151559D-01 -0.375013D-02 -0.350843D-02 -0.452121D-02 40 0.645216D-03 0.605249D-01 0.771467D-02 0.552555D-02 -0.366692D-02 41 -0.425911D-02 0.162013D+00 0.152370D-01 0.126384D-03 -0.361592D-02 42 -0.446345D-02 0.454436D-02 0.656564D-02 -0.697533D-03 -0.137761D-02 26 27 28 29 30 26 0.000000D+00 27 0.149526D+02 0.000000D+00 28 0.147266D+02 -0.372035D+00 0.000000D+00 29 0.150255D+02 -0.375967D+00 -0.377175D+00 0.000000D+00 30 0.478907D-02 -0.104659D-02 -0.394925D-02 -0.355399D-02 0.000000D+00 31 -0.583516D-02 -0.365375D-02 -0.450602D-02 -0.452844D-02 0.100132D+00 32 0.135675D+00 0.911255D-01 0.737071D-02 0.977349D-02 0.488763D+00 33 0.109804D-01 0.689989D-03 -0.165344D-02 -0.491021D-02 0.502276D-02 34 0.128067D-01 0.121252D-01 0.710842D-03 -0.121538D-02 -0.984319D-03 35 0.295960D-01 -0.303466D-02 -0.667248D-02 -0.453992D-02 -0.125193D-01 36 -0.120912D-02 0.342189D-02 -0.308073D-02 -0.192989D-02 -0.623108D-02 37 0.876573D+00 0.631553D-02 0.281226D-01 0.421718D-02 0.249005D-02 38 -0.270880D+00 0.973674D+00 0.358875D+00 0.220165D+00 -0.226434D-02 39 0.531619D+00 -0.140244D-02 0.689307D-02 -0.108727D-01 -0.453578D-02 40 0.978810D+00 0.649433D-01 -0.501660D-02 -0.270175D-01 -0.420580D-02 41 0.165162D+01 0.200383D-01 -0.296315D-01 0.139683D+00 -0.467018D-02 42 -0.221879D-01 -0.161077D-01 -0.424763D-02 -0.990152D-02 -0.451913D-02 31 32 33 34 35 31 0.000000D+00 32 -0.491440D-01 0.000000D+00 33 -0.239157D-02 0.164226D+02 0.000000D+00 34 -0.704833D-02 0.168168D+02 -0.281321D+00 0.000000D+00 35 -0.137733D-01 -0.179133D+02 0.498981D+00 0.667616D+00 0.000000D+00 36 -0.593555D-02 -0.270568D+00 0.701773D-01 0.219818D-01 0.159052D+02 37 -0.663794D-02 0.547679D-01 -0.350981D-02 0.160703D-01 0.105147D-01 38 -0.457852D-02 0.426532D-01 -0.250946D-02 0.333070D-02 0.272719D-01 39 -0.461707D-02 0.278242D-02 -0.349082D-02 -0.129792D-02 -0.285021D-02 40 -0.430220D-02 -0.372434D-02 -0.428635D-02 -0.234429D-02 -0.438073D-02 41 0.981467D-03 -0.650065D-02 -0.311650D-02 -0.148667D-02 -0.941000D-02 42 -0.430730D-02 -0.628068D-02 -0.511859D-02 -0.478691D-02 -0.499951D-02 36 37 38 39 40 36 0.000000D+00 37 -0.505417D-03 0.000000D+00 38 -0.170944D-02 0.642438D+00 0.000000D+00 39 -0.434581D-02 0.231828D-01 0.167161D+02 0.000000D+00 40 -0.503085D-02 -0.165859D-01 0.165013D+02 -0.268282D+00 0.000000D+00 41 -0.323317D-02 -0.373952D-01 -0.187253D+02 0.633152D+00 0.527283D+00 42 -0.496290D-02 -0.884714D-02 -0.274913D+00 0.210836D-01 0.627589D-01 41 42 41 0.000000D+00 42 0.160853D+02 0.000000D+00 Total nuclear spin-spin coupling J (Hz): 1 2 3 4 5 1 0.000000D+00 2 -0.751036D+01 0.000000D+00 3 0.199932D+02 0.392484D+02 0.000000D+00 4 -0.336859D+00 0.105142D-01 0.442182D+02 0.000000D+00 5 -0.686157D+00 0.520831D+01 0.281513D+01 0.150624D+03 0.000000D+00 6 -0.749395D+00 0.150231D+01 0.262630D+00 0.723891D+02 -0.540181D+00 7 0.520835D+00 -0.693982D+00 0.101475D+02 -0.307303D+00 0.819470D+01 8 0.411148D+00 0.199706D+01 0.291615D+01 -0.325011D+00 0.791411D+01 9 -0.109602D+01 0.314872D+02 0.411834D+00 0.357709D+01 -0.141828D+01 10 0.357502D+00 -0.281417D+01 0.232685D+01 -0.122090D+00 0.130795D+00 11 -0.482927D+00 -0.126867D+01 0.225898D+01 -0.197984D+00 -0.143097D-01 12 -0.894295D+00 0.706000D+01 0.993221D+00 -0.616835D-01 -0.215881D+00 13 -0.274355D+00 0.180444D+01 -0.280691D+00 -0.292733D-02 -0.546250D-01 14 -0.304338D+00 -0.121567D+01 0.199434D+01 -0.690980D-01 0.478072D-01 15 0.338011D-01 0.620908D+01 0.502277D-01 -0.668543D-01 -0.135439D+00 16 -0.143686D-01 0.125731D+01 -0.294986D+00 -0.142098D-01 -0.213801D+00 17 -0.439867D+01 0.321868D+02 -0.169057D+01 -0.633435D-01 -0.137521D+00 18 -0.256865D+00 -0.313040D+01 0.230104D+01 -0.122093D+00 -0.117084D+00 19 -0.416579D+00 0.166070D+01 -0.465489D+00 0.241363D+01 -0.211190D+01 20 -0.294814D+00 0.404902D+01 -0.428067D+00 0.126411D+00 -0.647530D+00 21 -0.109903D+00 0.153138D+00 -0.185056D+00 0.434640D+00 -0.608065D-01 22 0.149681D-02 0.235410D+01 -0.396409D+00 0.398333D+01 -0.497160D-02 23 0.511465D-01 -0.211003D+00 0.195547D-01 0.203005D+01 0.272833D+00 24 0.606340D-01 0.400024D+00 -0.469853D-01 0.259898D-01 -0.879047D-01 25 0.524314D-01 -0.224035D+00 0.738586D-02 -0.163304D+00 -0.667021D-01 26 -0.957623D-02 -0.156485D+00 0.583188D-01 0.438937D-01 -0.701137D-01 27 0.199073D-02 0.202689D+00 -0.103654D-01 -0.356676D-01 -0.128902D+00 28 0.166257D-01 -0.630685D-02 -0.515486D-01 -0.328279D-01 -0.152241D+00 29 -0.111209D-01 -0.113934D-01 -0.461427D-01 -0.463889D-01 -0.134174D+00 30 -0.253192D+01 -0.375685D+01 0.131803D+03 -0.474288D+01 0.444466D+01 31 -0.659640D+02 0.698202D+01 -0.209444D+01 -0.261855D-02 0.200704D+00 32 0.115635D+00 0.414891D+02 -0.692278D+00 0.231104D+01 0.298972D+00 33 -0.199146D-01 -0.332869D+01 0.296776D+01 -0.111876D+00 -0.388745D-01 34 0.190122D+00 -0.231886D+01 0.552453D+01 0.116485D+01 0.403558D+00 35 -0.766095D-01 -0.658164D+01 -0.219911D+01 0.525934D-01 0.119511D-02 36 0.800171D-01 0.746462D+01 -0.196744D+00 -0.831540D-01 -0.177472D+00 37 -0.112835D+00 0.154214D+01 -0.141351D+00 -0.458060D-02 -0.226750D+00 38 0.446266D-03 0.322660D-01 -0.324031D-01 -0.142100D-01 -0.354778D-01 39 0.137310D-01 0.961042D-01 -0.233844D-01 -0.530586D-01 -0.149926D+00 40 0.360266D-02 -0.832167D-02 -0.234675D-01 -0.488832D-01 -0.120447D+00 41 0.729870D-01 -0.152118D+00 -0.248303D-01 0.206438D-02 0.161301D-01 42 0.263033D-02 0.749582D-02 -0.307103D-01 -0.444295D-01 -0.128156D+00 6 7 8 9 10 6 0.000000D+00 7 0.149725D+03 0.000000D+00 8 0.394228D+02 0.384434D+01 0.000000D+00 9 -0.739076D+00 0.244929D+01 0.325018D+02 0.000000D+00 10 0.265746D+01 -0.341195D+00 -0.134345D+01 0.125642D+03 0.000000D+00 11 0.320165D+01 0.598141D+00 -0.826659D+00 0.327878D+02 -0.174246D+01 12 -0.347777D+00 -0.485792D-01 0.209701D+01 -0.355912D+01 0.262628D+01 13 -0.800565D-01 -0.748707D-01 0.940951D-01 -0.151074D+01 0.653585D+01 14 0.382133D+00 -0.757476D-01 -0.110528D-01 0.210201D+01 -0.539521D+00 15 -0.612211D-01 -0.153394D+00 -0.275297D-01 -0.360664D+00 0.138561D+00 16 -0.109097D+00 -0.226197D+00 -0.175964D+00 -0.264730D+00 -0.190393D+00 17 0.297252D+00 -0.132365D+00 0.813406D+00 0.147179D+01 0.592102D+01 18 -0.216320D+00 -0.552987D-01 0.506907D+01 0.435179D+01 0.989829D+00 19 -0.197629D+01 0.113628D+01 0.306484D+02 0.232474D+01 0.594310D+01 20 0.511066D+01 0.368478D+00 -0.200533D+01 0.310593D+00 -0.791709D+00 21 0.634384D+01 0.769138D-01 -0.336864D+01 0.270609D+01 0.716148D+00 22 0.100761D+01 0.545169D+01 0.381158D+02 0.462466D+00 0.309300D+00 23 0.110969D+02 0.117406D+00 -0.348177D+01 0.170703D+01 -0.198285D+00 24 0.354449D+01 0.135926D+00 -0.414161D+01 0.835618D+01 -0.757003D+00 25 0.277552D+01 0.104876D+00 -0.406777D+01 0.157812D+01 0.907423D-01 26 -0.156905D-01 0.112475D-01 -0.544817D-01 0.287321D+01 -0.209345D+00 27 -0.102901D-01 -0.137395D+00 0.296061D-01 -0.451781D-01 -0.415912D-01 28 0.735038D-01 -0.132515D+00 -0.315412D-01 0.125695D+01 0.495792D-01 29 -0.512128D-02 -0.120844D+00 -0.192862D-01 0.784174D-03 -0.277447D-01 30 0.639646D+01 -0.144311D+01 -0.101005D+01 0.639572D+00 0.159688D+00 31 -0.456713D+00 -0.160650D+00 -0.374899D-01 0.499878D+00 -0.210393D+00 32 -0.368634D+00 0.497754D-01 0.270198D+01 -0.871861D+00 0.355152D+00 33 -0.109335D+00 -0.239831D+00 0.123482D+00 0.544675D+01 -0.785690D+00 34 0.248017D-01 -0.254215D+00 -0.218388D+00 0.136127D+01 -0.221541D+00 35 -0.775678D-01 0.395507D-01 0.966386D-01 -0.118451D+01 -0.290518D+00 36 -0.804558D-01 -0.230996D+00 -0.269382D-01 -0.113029D+00 -0.187715D+00 37 0.173910D+00 0.333219D+00 0.825149D+01 -0.422020D+01 0.506457D+01 38 0.130208D+00 -0.364813D-01 -0.199844D+00 0.120569D+00 -0.216688D+00 39 -0.535142D-01 -0.135460D+00 -0.568029D-01 -0.198741D+00 0.529964D-01 40 -0.218540D-01 -0.197021D-01 0.107353D+00 -0.553052D-01 -0.772155D-01 41 -0.890784D-02 0.193999D-01 -0.926498D-01 -0.128505D+00 0.243679D-01 42 -0.121781D-01 -0.781794D-01 -0.247482D-01 -0.315950D-01 -0.187581D+00 11 12 13 14 15 11 0.000000D+00 12 0.118316D+03 0.000000D+00 13 0.335312D+02 -0.383870D+01 0.000000D+00 14 -0.421507D+00 0.353208D+01 0.335712D+02 0.000000D+00 15 0.315888D+01 0.235133D+00 -0.341254D+01 0.115433D+03 0.000000D+00 16 0.468765D+00 -0.690031D+00 -0.296813D+01 0.117189D+03 -0.139318D+02 17 0.287726D+01 -0.163078D+00 -0.150276D+01 0.324683D+02 -0.352245D+01 18 -0.228352D+00 0.169189D-01 0.697865D+01 -0.197474D+01 0.309845D+01 19 -0.168900D+00 0.230210D-01 0.185148D+00 -0.105985D+01 0.329314D+01 20 -0.733265D-01 0.778977D-02 -0.465808D-01 0.679158D+01 0.169836D+00 21 -0.222875D+00 -0.215955D+00 -0.361803D+00 0.572655D+01 -0.297202D+00 22 0.198354D+01 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4.57386 4.57892 4.59920 4.61636 4.62314 4.63227 4.66026 4.67714 4.70430 4.70987 4.73633 4.75619 4.77725 4.78272 4.81609 4.83668 4.85677 4.89144 4.90750 4.92598 4.94646 4.95922 4.98457 5.01147 5.02699 5.05615 5.09561 5.11659 5.13150 5.15209 5.17490 5.20634 5.22267 5.24976 5.30017 5.30766 5.32668 5.33081 5.35648 5.40558 5.41133 5.41424 5.42122 5.46777 5.49992 5.51197 5.54323 5.54579 5.76849 5.78794 5.80656 5.81051 5.82872 5.84747 5.94617 5.95014 5.97119 6.34730 6.35545 6.36426 6.53154 6.54322 6.56214 6.73788 6.74501 6.77481 6.79247 6.81035 6.87944 7.02792 7.03468 7.06007 7.21819 7.22298 7.23618 22.48115 22.55476 22.57352 22.64964 22.67473 22.74789 22.77739 22.80394 22.86101 22.87277 22.91934 23.01598 23.08608 23.10549 23.21102 44.07952 44.13199 44.26485 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 O C C C H C H C C H C H C C H H C H C H H C H H H C H H H H H C H H O H H C H H O H -0.489298 0.296780 0.050780 -0.223858 0.125970 -0.396155 0.116333 0.310779 -0.029803 0.080215 -0.345828 0.136661 0.160377 -0.349917 0.123755 0.139368 0.004262 0.083526 -0.262610 0.105917 0.101042 -0.452527 0.141007 0.133584 0.131320 -0.439895 0.132173 0.126768 0.134982 0.097659 0.326109 -0.175543 0.115551 0.115000 -0.483675 0.330524 0.127253 -0.179640 0.123121 0.115443 -0.490127 0.332621 -0.00000 0.0237 -0.1530 1.2574 1.2669 -100.0888 -98.6221 -116.7608 7.4889 6.7402 1.8015 5.0685 6.5351 -11.6036 7.4889 6.7402 1.8015 -39.1703 -40.3134 -0.0306 -3.1026 19.7299 19.7289 9.2401 -4.9768 -14.4643 0.2665 -2406.0280 -1428.0083 -747.1010 206.6816 27.7093 114.4584 73.6997 -5.8504 16.5613 -683.9057 -632.4045 -376.9277 8.0731 22.8595 15.3941 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-IRENE4619 GANDONVI 2025-06-20T00:00:00.000 0 job 0 1 Version=AS64L-G16RevC.01 State=1-A HF=-811.0498969 RMSD=4.013e-09 Dipole=0.0073163,-0.059561,0.4948184 Quadrupole=3.6378251,4.9424026,-8.5802277,5.5581415,5.0558731,1.3879954 PG=C01 [X(C15H24O3)] 0 -3.1809798342 -0.6203175429 1.2163820885 0 -1.0836836718 -0.6243588571 0.0199384097 0 -2.5800613591 -0.2462398945 -0.0293257762 0 -2.8480673166 1.1891339138 -0.3549549241 0 -3.8866918226 1.4780705926 -0.4968832582 0 -1.8627402957 2.0659657835 -0.4832613089 0 -2.0650305209 3.1080896511 -0.7206921807 0 -0.4306419164 1.6462525469 -0.2638705465 0 -0.2622682697 0.2591357784 -0.9358363457 0 -0.6908466971 0.2873045492 -1.9418498582 0 1.1680850293 -0.2740243986 -1.0616514753 0 1.7727249409 0.4258283226 -1.6433873094 0 1.9394951332 -0.6351181507 0.2366380567 0 0.9974078518 -0.8624878192 1.4486403056 0 1.4828513706 -0.4787456555 2.3540521125 0 0.8853312687 -1.936504215 1.6200858042 0 -0.3891361681 -0.2207253434 1.3437911871 0 -0.9753087966 -0.5250412867 2.2121427267 0 -0.2791717634 1.3143682129 1.2487986995 0 0.6700612513 1.6688739945 1.6537413068 0 -1.0640592513 1.8062288109 1.8253380022 0 0.5028787548 2.7309644282 -0.7745299938 0 1.5543652859 2.4720472868 -0.6495095496 0 0.3228114129 3.6690796386 -0.2413193031 0 0.3312294531 2.9184714653 -1.8389019107 0 2.7572403267 -1.9062250348 -0.0117543171 0 2.1101280238 -2.7471411574 -0.2736227954 0 3.3222411347 -2.1830231107 0.8837573595 0 3.4675686238 -1.7599663458 -0.828100078 0 -3.027738261 -0.8595857497 -0.8217974777 0 -4.134582798 -0.6132736979 1.0945907846 0 -1.0069289266 -2.1178125937 -0.2725553561 0 -1.6404801484 -2.6492137144 0.4489654662 0 0.0108232852 -2.4920492453 -0.1577394353 0 -1.4531389451 -2.359099432 -1.6008894501 0 -1.4907180726 -3.309965462 -1.7323078795 0 1.1007446507 -1.1749099124 -1.6788649257 0 2.9440515571 0.4583648392 0.6185159643 0 3.5085047891 0.1060584935 1.4930210858 0 2.4315136752 1.3778612781 0.9119811434 0 3.8243842145 0.7187827467 -0.4618268903 0 4.4074471849 1.4373972052 -0.2042789719