Gaussian 16 GINC-IRENE4293 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) 228.1587 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;15;16;14;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/rA:42nC0C0C0C0C0C0C0C0C0C0C0C0C0O0C0C0O0O0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9336,-.2323,.2675;1.0479,1.3313,-.1336;-.1175,1.9907,-.9712;-1.1882,1.0934,-1.5834;-1.4973,.1734,-.4382;-.4132,-.8377,-.1486;2.0898,-.9192,-.5445;2.9127,.1944,-1.0945;2.3293,1.3681,-.9153;-2.5351,-.9728,-.2969;-1.4595,-1.6909,.6018;-2.8485,-1.7155,-1.5827;-3.8091,-.5565,.4036;-4.5591,-1.7089,.7574;1.2234,2.2662,1.0745;1.1272,-.4758,1.7737;.1314,.05,2.6287;2.8215,-1.8508,.2609;-.6697,2.6374,-.2792;.3205,2.6668,-1.7108;-.781,.5048,-2.4139;-2.0177,1.6983,-1.9629;-1.6159,.7806,.4728;-.2692,-1.371,-1.0886;1.6619,-1.4882,-1.3796;3.8406,.0204,-1.6291;2.7269,2.3175,-1.2637;-1.595,-1.3875,1.6424;-1.3719,-2.7774,.544;-3.4779,-2.5836,-1.3773;-3.3896,-1.0686,-2.2807;-1.9492,-2.069,-2.089;-3.5512,.0214,1.2997;-4.3977,.0968,-.2578;-5.3362,-1.4258,1.2465;2.0871,2,1.6823;1.3563,3.29,.7122;.3336,2.2608,1.709;1.1623,-1.5508,1.9613;2.108,-.0747,2.0532;.3772,-.2637,3.5099;3.4664,-2.2929,-.2991; g16 /ccc/products/gaussian-16-C.01/system/default/g16/l1.exe "/ccc/scratch/cont003/gen10977/gandonvi/gaussian/9299970/Gau-3765847.inp" -scrdir="/ccc/scratch/cont003/gen10977/gandonvi/gaussian/9299970/" 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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 10 10 10 11 11 12 12 12 13 13 13 14 15 15 15 16 16 16 17 18 2 6 7 16 3 9 15 4 19 20 5 21 22 6 10 23 11 24 8 18 25 9 26 27 11 12 13 28 29 30 31 32 14 33 34 35 36 37 38 17 39 40 41 42 1.6183 1.5341 1.571 1.5379 1.5793 1.5015 1.5376 1.5252 1.0964 1.0935 1.5011 1.0964 1.0945 1.5104 1.5526 1.1012 1.5447 1.0903 1.4899 1.4324 1.0973 1.3229 1.085 1.0867 1.5748 1.5176 1.5123 1.0924 1.0915 1.0918 1.0948 1.0909 1.4197 1.097 1.1003 0.9609 1.0891 1.0941 1.0929 1.4139 1.0918 1.096 0.967 0.9618 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 6 6 7 1 1 1 3 3 9 2 2 2 4 4 19 3 3 3 5 5 21 4 4 4 6 6 10 1 1 1 5 5 11 1 1 1 8 8 18 7 7 9 2 2 8 5 5 5 11 11 12 6 6 6 10 10 28 10 10 10 30 30 31 10 10 10 14 14 33 13 2 2 2 36 36 37 1 1 1 17 17 39 16 7 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 15 15 15 15 15 15 16 16 16 16 16 16 17 18 6 7 16 7 16 16 3 9 15 9 15 15 4 19 20 19 20 20 5 21 22 21 22 22 6 10 23 10 23 23 5 11 24 11 24 24 8 18 25 18 25 25 9 26 26 8 27 27 11 12 13 12 13 13 10 28 29 28 29 29 30 31 32 31 32 32 14 33 34 33 34 34 35 36 37 38 37 38 38 17 39 40 39 40 40 41 42 112.0872 104.0278 112.7609 109.4722 108.2797 110.14 118.8663 102.2965 113.625 110.085 104.3057 107.258 119.0274 106.4472 108.741 104.2851 111.9269 105.3037 101.474 111.0435 110.2508 108.9846 116.5665 108.3889 114.1265 131.2619 108.3778 88.176 106.7275 105.0557 114.7076 132.9151 108.1185 88.6626 104.8845 103.7716 105.6914 111.6943 109.4585 114.3024 108.7834 106.8477 111.6916 122.3039 125.8861 115.1596 120.0412 124.7746 86.107 114.973 113.7092 113.6591 115.8871 110.6786 86.1897 113.1621 118.0139 109.4024 118.5937 109.6856 110.4156 110.6772 112.433 107.7426 107.7577 107.6363 109.6969 108.9784 109.6164 110.3779 110.4369 107.696 108.3598 112.3587 108.825 111.1138 108.4955 108.6872 107.1966 116.4041 109.165 107.7268 106.5528 109.8695 106.7253 104.5596 108.3033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 7 16 16 16 2 2 2 7 7 7 16 16 16 2 2 2 6 6 6 16 16 16 2 2 2 6 6 6 7 7 7 1 1 1 9 9 9 15 15 15 1 1 3 3 15 15 1 1 1 3 3 3 9 9 9 2 2 2 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 10 10 10 23 23 23 4 4 4 6 6 6 23 23 23 1 1 1 5 5 5 24 24 24 1 1 18 18 25 25 1 8 25 7 7 26 26 5 5 5 12 12 12 13 13 13 5 5 5 11 11 11 13 13 13 5 5 5 11 11 11 12 12 12 10 33 34 1 39 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 16 16 16 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 16 16 16 16 16 16 16 16 16 3 3 3 3 3 3 3 3 3 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 18 18 18 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 17 17 17 3 9 15 3 9 15 3 9 15 5 11 24 5 11 24 5 11 24 8 18 25 8 18 25 8 18 25 17 39 40 17 39 40 17 39 40 4 19 20 4 19 20 4 19 20 8 27 8 27 8 27 36 37 38 36 37 38 36 37 38 5 21 22 5 21 22 5 21 22 6 10 23 6 10 23 6 10 23 1 11 24 1 11 24 1 11 24 11 12 13 11 12 13 11 12 13 10 28 29 10 28 29 10 28 29 9 26 9 26 9 26 42 42 42 2 27 2 27 6 28 29 6 28 29 6 28 29 30 31 32 30 31 32 30 31 32 14 33 34 14 33 34 14 33 34 35 35 35 41 41 41 -4.9949 -126.4281 118.3098 113.182 -8.2512 -123.5133 -127.4976 111.0692 -4.1929 -17.9575 -131.0804 98.6619 -132.8513 114.0257 -16.2319 107.0555 -6.0674 -136.3251 10.5412 135.4192 -106.4574 130.5032 -104.6187 13.5047 -110.5484 14.3297 132.4531 66.316 -173.0667 -57.5386 -58.2972 62.3201 177.8482 -177.9718 -57.3545 58.1735 -10.5739 106.6878 -140.3102 106.8458 -135.8925 -22.8905 -138.3679 -21.1062 91.8958 3.0737 -175.2058 -124.2127 57.5078 122.8892 -55.3902 56.2305 176.4048 -65.7891 -172.8246 -52.6503 65.1558 -56.0597 64.1146 -178.0793 45.0804 -70.626 169.2269 -73.3072 170.9863 50.8393 173.3588 57.6524 -62.4947 -72.5397 177.1842 46.2186 44.6737 -65.6024 163.432 167.6996 57.4235 -73.5421 62.2128 -160.1414 -56.2443 -162.6555 -25.0097 78.8874 -57.4785 80.1673 -175.9356 145.6242 31.2929 -97.7563 24.5529 -89.7784 141.1724 -82.2833 163.3854 34.3362 147.9898 38.5004 -91.4875 24.6785 -84.8109 145.2012 -80.3218 170.1887 40.2009 -9.4292 174.311 -132.6695 51.0707 108.0243 -68.2355 175.4545 -64.6102 55.7801 3.9955 -177.8178 -179.9067 -1.72 -24.0175 89.2163 -144.0049 91.5888 -155.1774 -28.3986 -138.5338 -25.3 101.4788 172.4395 -68.3493 52.059 75.4159 -165.3729 -44.9645 -57.0266 62.1845 -177.4071 -166.8565 -45.9108 71.7228 -69.3465 51.5993 169.2328 61.9488 -177.1055 -59.4719 176.6424 56.5457 -62.4312 175.198 53.1968 -62.0578 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1510.8511464227 42 1.00e+00 60 F Berny optimization. local minimum Step number 15 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00172 0.00266 0.00427 0.00531 0.00541 0.00584 0.00716 0.00790 0.01062 0.01233 0.01398 0.01432 0.01542 0.01941 0.02020 0.02660 0.02767 0.02903 0.03059 0.03219 0.03691 0.04205 0.04462 0.04545 0.04627 0.04757 0.04917 0.05257 0.05284 0.05406 0.05438 0.05528 0.05553 0.05619 0.05706 0.05884 0.06087 0.06106 0.06250 0.06295 0.06709 0.06842 0.06898 0.07168 0.07261 0.07548 0.08221 0.08389 0.08707 0.09251 0.09384 0.09933 0.11257 0.11444 0.11689 0.12153 0.13072 0.13775 0.14025 0.14425 0.15659 0.15901 0.15918 0.15981 0.15987 0.15999 0.16003 0.16014 0.16042 0.16090 0.16291 0.16571 0.17533 0.18837 0.19617 0.21289 0.21956 0.23433 0.24239 0.25103 0.26035 0.27052 0.27955 0.28408 0.28843 0.29935 0.30445 0.30542 0.30916 0.31271 0.32275 0.32757 0.33645 0.33983 0.34009 0.34022 0.34108 0.34246 0.34260 0.34350 0.34374 0.34420 0.34487 0.34580 0.34602 0.34633 0.34723 0.34758 0.34925 0.35172 0.35289 0.35402 0.38509 0.40142 0.42547 0.43487 0.54057 0.55110 0.55290 0.55493 -4.32233999e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 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1.88430 1.93826 1.88986 1.91518 1.92472 1.92402 1.87026 1.87672 1.87737 0.62162 -1.51206 2.78117 2.57108 0.43740 -1.55255 -1.59424 2.55527 0.56532 -0.85069 -2.83524 1.20817 -2.77488 1.52375 -0.71602 1.39191 -0.59264 -2.83241 -0.43898 1.65456 -2.53395 1.50635 -2.68329 -0.58861 -2.62375 -0.53021 1.56447 1.08134 -3.08620 -1.05026 -1.06572 1.04992 3.08587 3.14131 -1.02624 1.00971 -0.73534 1.38314 -2.91595 1.28894 -2.87576 -0.89167 -2.94509 -0.82661 1.15749 -0.29208 2.90963 -2.47782 0.72389 1.76327 -1.31820 0.91331 3.00110 -1.20166 -3.11433 -1.02654 1.05389 -1.00650 1.08129 -3.12147 0.90621 -1.17828 3.04125 -1.21094 2.98775 0.92411 3.05829 0.97380 -1.08985 -1.06316 -2.92006 1.01792 1.02506 -0.83184 3.10614 3.14021 1.28331 -1.06189 1.16664 -2.75032 -0.89270 -2.78224 -0.41603 1.44160 -0.91506 1.45116 -2.97441 2.43522 0.44847 -1.81153 0.40971 -1.57704 2.44614 -1.49131 2.80511 0.54511 2.60753 0.67161 -1.58219 0.41406 -1.52186 2.50752 -1.43772 2.90955 0.65575 0.28022 -2.91080 -1.81588 1.27629 2.33922 -0.85179 3.13913 -1.13960 1.03105 0.01342 3.09215 -3.07669 0.00204 -0.40416 1.56887 -2.50687 1.60905 -2.70110 -0.49366 -2.40690 -0.43387 1.77357 2.96108 -1.23675 0.86203 1.27011 -2.92772 -0.82894 -1.03854 1.04682 -3.13758 -2.92292 -0.81200 1.24204 -1.21588 0.89505 2.94908 1.06870 -3.10357 -1.04953 3.12765 1.02902 -1.04902 -3.03261 1.15553 -0.90616 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.000588 0.000118 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.063613e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 10 10 10 11 11 12 12 12 13 13 13 14 15 15 15 16 16 16 17 18 2 6 7 16 3 9 15 4 19 20 5 21 22 6 10 23 11 24 8 18 25 9 26 27 11 12 13 28 29 30 31 32 14 33 34 35 36 37 38 17 39 40 41 42 1.5848 1.5255 1.5514 1.5176 1.5499 1.5088 1.5353 1.5342 1.0948 1.096 1.5055 1.0962 1.095 1.518 1.5558 1.094 1.5389 1.0957 1.5023 1.43 1.0983 1.3263 1.0847 1.0864 1.5639 1.5187 1.5115 1.093 1.0922 1.092 1.0944 1.0921 1.4199 1.0978 1.1001 0.9607 1.0911 1.0941 1.0926 1.4206 1.0989 1.0924 0.9608 0.9618 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 6 6 7 1 1 1 3 3 9 2 2 2 4 4 19 3 3 3 5 5 21 4 4 4 6 6 10 1 1 1 5 5 11 1 1 1 8 8 18 7 7 9 2 2 8 5 5 5 11 11 12 6 6 6 10 10 28 10 10 10 30 30 31 10 10 10 14 14 33 13 2 2 2 36 36 37 1 1 1 17 17 39 16 7 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 15 15 15 15 15 15 16 16 16 16 16 16 17 18 6 7 16 7 16 16 3 9 15 9 15 15 4 19 20 19 20 20 5 21 22 21 22 22 6 10 23 10 23 23 5 11 24 11 24 24 8 18 25 18 25 25 9 26 26 8 27 27 11 12 13 12 13 13 10 28 29 28 29 29 30 31 32 31 32 32 14 33 34 33 34 34 35 36 37 38 37 38 38 17 39 40 39 40 40 41 42 105.8353 104.1112 116.1054 106.1618 113.5392 110.2278 116.8302 100.8665 112.3697 112.491 106.648 107.3297 117.9133 107.3075 107.0186 107.4592 110.2992 106.2343 104.5869 111.0234 109.1918 110.7069 113.9514 107.4074 110.6215 131.1847 108.7166 88.1048 108.6558 106.6872 117.5116 130.1594 105.9129 88.5434 105.8625 106.2011 103.0939 111.7751 109.5778 111.5626 112.5474 108.2614 111.4314 122.5291 125.9717 113.352 121.3319 125.2163 86.3181 114.7145 113.8318 113.1501 115.8369 111.0686 87.0769 112.5939 118.1946 110.4178 117.6104 109.3917 110.5356 110.6718 111.9689 107.9006 107.8474 107.763 109.7635 109.1128 109.3718 110.2766 110.4831 107.7939 108.1527 111.1802 109.9708 110.677 108.0456 108.909 107.9615 111.0573 108.2815 109.7323 110.2757 110.2385 107.1564 107.5303 107.5646 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 7 7 7 16 16 16 2 2 2 7 7 7 16 16 16 2 2 2 6 6 6 16 16 16 2 2 2 6 6 6 7 7 7 1 1 1 9 9 9 15 15 15 1 1 3 3 15 15 1 1 1 3 3 3 9 9 9 2 2 2 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 10 10 10 23 23 23 4 4 4 6 6 6 23 23 23 1 1 1 5 5 5 24 24 24 1 1 18 18 25 25 1 8 25 7 7 26 26 5 5 5 12 12 12 13 13 13 5 5 5 11 11 11 13 13 13 5 5 5 11 11 11 12 12 12 10 33 34 1 39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 16 16 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 16 16 16 16 16 16 16 16 16 3 3 3 3 3 3 3 3 3 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 18 18 18 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 17 17 3 9 15 3 9 15 3 9 15 5 11 24 5 11 24 5 11 24 8 18 25 8 18 25 8 18 25 17 39 40 17 39 40 17 39 40 4 19 20 4 19 20 4 19 20 8 27 8 27 8 27 36 37 38 36 37 38 36 37 38 5 21 22 5 21 22 5 21 22 6 10 23 6 10 23 6 10 23 1 11 24 1 11 24 1 11 24 11 12 13 11 12 13 11 12 13 10 28 29 10 28 29 10 28 29 9 26 9 26 9 26 42 42 42 2 27 2 27 6 28 29 6 28 29 6 28 29 30 31 32 30 31 32 30 31 32 14 33 34 14 33 34 14 33 34 35 35 35 41 41 35.6244 -86.6253 159.3586 147.3176 25.068 -88.9481 -91.3369 146.4134 32.3973 -48.7437 -162.4468 69.2222 -158.9896 87.3074 -41.0237 79.7519 -33.9511 -162.2822 -25.1527 94.7966 -145.1899 86.3037 -153.7469 -33.7334 -150.3343 -30.3849 89.6285 61.9527 -176.8314 -60.1815 -61.0661 60.1498 176.7997 179.9809 -58.8031 57.8467 -42.1404 79.2395 -167.0814 73.8405 -164.7796 -51.1005 -168.7529 -47.373 66.3061 -16.7453 166.7068 -141.9782 41.4739 101.0204 -75.5274 52.3246 171.9467 -68.8542 -178.441 -58.8189 60.3803 -57.6727 61.9494 -178.8515 51.9253 -67.5097 174.2522 -69.3766 171.1884 52.9503 175.2312 55.7962 -62.4419 -60.9155 -167.3129 58.3172 58.7324 -47.665 177.9651 179.9222 73.5247 -60.8451 66.8448 -157.5829 -51.1481 -159.4062 -23.8339 82.6009 -52.4247 83.1477 -170.4176 139.5303 25.698 -103.7904 23.4726 -90.3597 140.1518 -85.4451 160.7226 31.2342 149.3937 38.471 -90.6618 23.7209 -87.2018 143.6654 -82.3804 166.697 37.5641 16.05 -166.7806 -104.0455 73.124 134.0242 -48.8064 179.8307 -65.3239 59.0481 0.7794 177.1699 -176.2717 0.1188 -23.1541 89.8925 -143.63 92.1954 -154.7581 -28.2805 -137.9066 -24.86 101.6176 169.6588 -70.8595 49.3927 72.7719 -167.7463 -47.4941 -59.4998 59.9819 -179.7658 -167.4619 -46.5154 71.1737 -69.652 51.2945 168.9836 61.2399 -177.8136 -60.1245 179.1975 58.9555 -60.1078 -173.7591 66.2032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.1587 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;15;16;14;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/rA:42nC0C0C0C0C0C0C0C0C0C0C0C0C0O0C0C0O0O0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9336,-.2323,.2675;1.0479,1.3313,-.1336;-.1175,1.9907,-.9712;-1.1882,1.0934,-1.5834;-1.4973,.1734,-.4382;-.4132,-.8377,-.1486;2.0898,-.9192,-.5445;2.9126,.1944,-1.0945;2.3293,1.3681,-.9153;-2.5351,-.9727,-.2969;-1.4595,-1.6909,.6018;-2.8485,-1.7155,-1.5827;-3.8091,-.5565,.4036;-4.5591,-1.7089,.7574;1.2235,2.2662,1.0745;1.1272,-.4759,1.7737;.1314,.05,2.6287;2.8215,-1.8508,.2609;-.6697,2.6374,-.2791;.3205,2.6668,-1.7108;-.781,.5048,-2.4139;-2.0177,1.6983,-1.9629;-1.6159,.7806,.4728;-.2692,-1.371,-1.0886;1.6619,-1.4882,-1.3796;3.8406,.0204,-1.6291;2.7269,2.3175,-1.2637;-1.595,-1.3875,1.6424;-1.3719,-2.7774,.544;-3.4779,-2.5836,-1.3773;-3.3896,-1.0686,-2.2807;-1.9492,-2.069,-2.089;-3.5512,.0214,1.2997;-4.3977,.0968,-.2578;-5.3362,-1.4258,1.2465;2.0871,2,1.6823;1.3563,3.29,.7122;.3336,2.2608,1.709;1.1623,-1.5508,1.9613;2.108,-.0747,2.0532;.3772,-.2637,3.5098;3.4664,-2.2929,-.2991; 0.000000 1.618310 0.000000 2.753363 1.579339 0.000000 3.112153 2.675516 1.525244 0.000000 2.563552 2.812706 2.343215 1.501128 0.000000 1.534062 2.615198 2.960369 2.527522 1.510434 0.000000 1.570984 2.513842 3.677205 3.984404 3.751288 2.535365 0.000000 2.440035 2.386065 3.524715 4.226644 4.458547 3.608427 1.489878 0.000000 2.430697 1.501463 2.525349 3.590918 4.037025 3.601962 2.329533 1.322886 0.000000 3.591422 4.262939 3.883498 2.781743 1.552601 2.131359 4.631772 5.628131 5.433581 0.000000 2.822482 3.995226 4.222530 3.549772 2.135071 1.544678 3.808825 5.054472 5.100417 1.574790 0.000000 4.463966 5.154039 4.644159 3.262892 2.589094 2.959367 5.108628 6.089029 6.063248 1.517640 2.588696 0.000000 4.755733 5.238584 4.691122 3.679563 2.566301 3.452033 5.985604 6.927493 6.566850 1.512310 2.616606 2.492240 0.000000 5.708737 6.440066 6.033474 4.969354 3.787726 4.332261 6.820976 7.929591 7.727554 2.397902 3.103481 2.898625 1.419705 0.000000 2.641523 1.537630 2.461448 3.775655 3.751045 3.715942 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-0.39376 -0.38731 -0.38452 -0.37292 -0.36223 -0.35276 -0.35114 -0.34490 -0.33217 -0.32738 -0.31522 -0.30205 -0.29813 -0.28936 -0.28857 -0.27850 -0.27363 -0.26115 0.00311 0.03787 0.04799 0.05115 0.05956 0.07009 0.07504 0.08336 0.09081 0.09608 0.10136 0.10539 0.11007 0.11710 0.12768 0.12867 0.13622 0.13709 0.14027 0.14703 0.15304 0.15434 0.15898 0.16152 0.16556 0.16785 0.17497 0.17861 0.18498 0.19229 0.19540 0.20156 0.20304 0.20897 0.21318 0.21646 0.22088 0.22684 0.23579 0.24031 0.24626 0.25663 0.26530 0.27222 0.27733 0.28580 0.28698 0.29932 0.30387 0.31473 0.32261 0.32879 0.33312 0.34047 0.34334 0.34522 0.35133 0.36185 0.36556 0.36947 0.37481 0.38414 0.38660 0.39273 0.39676 0.40255 0.40735 0.41011 0.41167 0.41917 0.42525 0.42968 0.43102 0.43212 0.43834 0.43981 0.44195 0.44866 0.45304 0.45520 0.45865 0.46400 0.46878 0.47099 0.47238 0.47527 0.48170 0.48383 0.48697 0.49168 0.49781 0.50297 0.50570 0.51161 0.51826 0.52233 0.52403 0.52733 0.53375 0.54231 0.54527 0.54887 0.55696 0.56525 0.57273 0.58121 0.58762 0.58863 0.59843 0.60507 0.60722 0.60884 0.62201 0.63060 0.63428 0.64250 0.64824 0.65621 0.66296 0.67367 0.67612 0.68651 0.69459 0.71110 0.72042 0.73035 0.75191 0.75390 0.75644 0.76307 0.77906 0.78247 0.80298 0.81217 0.82590 0.83109 0.84101 0.86565 0.87431 0.88046 0.88628 0.89284 0.89708 0.90990 0.91201 0.91972 0.92736 0.93464 0.94983 0.95562 0.96349 0.96573 0.97542 0.98905 0.99422 0.99781 1.00228 1.00825 1.02036 1.02662 1.03142 1.03894 1.04941 1.05695 1.06247 1.07206 1.07578 1.07690 1.09028 1.10257 1.11150 1.11975 1.12795 1.13782 1.15942 1.16294 1.16538 1.17261 1.18868 1.19947 1.21215 1.22361 1.23176 1.23718 1.24569 1.25593 1.26374 1.26600 1.28178 1.28404 1.29262 1.30506 1.31068 1.31736 1.32498 1.33746 1.34352 1.35204 1.36088 1.37721 1.38978 1.39445 1.40225 1.41311 1.42211 1.43402 1.44960 1.46077 1.47554 1.48391 1.48796 1.49619 1.49964 1.50312 1.51945 1.53088 1.53938 1.54513 1.55978 1.56822 1.58095 1.58849 1.59491 1.60014 1.60524 1.60762 1.61952 1.62505 1.62771 1.63422 1.64228 1.64588 1.65458 1.66377 1.66755 1.67628 1.68154 1.69167 1.69542 1.70101 1.70514 1.70836 1.71509 1.72384 1.74033 1.75451 1.76155 1.77586 1.78880 1.79403 1.80135 1.81881 1.82412 1.83714 1.84737 1.86442 1.87027 1.87950 1.88843 1.90716 1.92993 1.93330 1.94644 1.95197 1.96335 1.97174 1.98014 1.99563 2.00318 2.00759 2.00899 2.01866 2.04065 2.04874 2.05196 2.05890 2.06516 2.07583 2.08039 2.09464 2.10125 2.12052 2.12854 2.13442 2.14187 2.14815 2.16183 2.17048 2.17411 2.17629 2.19241 2.19623 2.20878 2.21809 2.22553 2.23797 2.24800 2.25434 2.26154 2.26538 2.28059 2.28928 2.29815 2.30533 2.32116 2.32223 2.33265 2.33997 2.34998 2.36164 2.36557 2.37117 2.37810 2.38993 2.40154 2.41039 2.41716 2.42692 2.43568 2.43875 2.44502 2.45222 2.45562 2.46730 2.47784 2.48252 2.49285 2.50290 2.50654 2.50918 2.53904 2.54751 2.55809 2.56208 2.57083 2.57775 2.58210 2.59723 2.60234 2.60702 2.62231 2.62424 2.62596 2.63074 2.63751 2.64835 2.65157 2.66883 2.67839 2.68442 2.68897 2.70048 2.70839 2.71621 2.72199 2.73122 2.73321 2.74129 2.74323 2.75732 2.76369 2.76643 2.77389 2.78547 2.79605 2.79981 2.81345 2.81860 2.82475 2.84076 2.84788 2.85331 2.86726 2.87414 2.88307 2.88575 2.89810 2.90412 2.91068 2.91559 2.92739 2.93699 2.94294 2.94907 2.95078 2.95868 2.97007 2.98277 2.99651 3.00553 3.01274 3.03113 3.03651 3.04512 3.05534 3.06292 3.06882 3.08432 3.08798 3.09793 3.11658 3.13172 3.13493 3.14528 3.15284 3.15627 3.16246 3.17611 3.19215 3.20864 3.21025 3.21564 3.22198 3.22787 3.24303 3.24667 3.25729 3.26206 3.27192 3.28478 3.28908 3.30117 3.30639 3.30849 3.31776 3.32956 3.34323 3.34740 3.35051 3.35374 3.35825 3.37064 3.37857 3.39294 3.39647 3.40393 3.41448 3.42585 3.43630 3.43746 3.44204 3.44921 3.46351 3.47088 3.47697 3.48218 3.48764 3.49133 3.50641 3.51699 3.52655 3.53412 3.54657 3.55246 3.56738 3.57719 3.58666 3.59524 3.60122 3.61791 3.61937 3.62930 3.63845 3.64483 3.64999 3.65817 3.67549 3.69274 3.69898 3.70576 3.72074 3.73043 3.74559 3.75073 3.76160 3.76704 3.77634 3.78621 3.80254 3.81337 3.83170 3.84331 3.85322 3.85522 3.87893 3.88812 3.89488 3.91785 3.92506 3.93220 3.94174 3.95218 3.96269 3.97542 3.99145 4.00753 4.02305 4.03355 4.04385 4.05858 4.07326 4.07562 4.08238 4.08854 4.10364 4.11750 4.13499 4.14407 4.15145 4.16309 4.16852 4.19186 4.19750 4.21910 4.23007 4.24607 4.26235 4.27173 4.28436 4.30283 4.31600 4.32225 4.34337 4.34822 4.35655 4.36978 4.37802 4.39818 4.41197 4.42015 4.43636 4.44467 4.45738 4.46127 4.47753 4.48629 4.50235 4.51694 4.53331 4.54429 4.55200 4.58419 4.58983 4.61295 4.62604 4.65459 4.66293 4.68112 4.72175 4.72646 4.73756 4.74719 4.76287 4.78693 4.81152 4.82829 4.84680 4.86807 4.88141 4.89651 4.92801 4.96236 4.98601 4.99934 5.02694 5.04706 5.06625 5.10785 5.13869 5.14900 5.19927 5.21030 5.24687 5.27386 5.28402 5.29544 5.31888 5.32560 5.35538 5.36205 5.39306 5.41568 5.42639 5.45887 5.48048 5.50461 5.52508 5.52609 5.76418 5.78618 5.79188 5.80326 5.82486 5.84923 5.93507 5.94880 5.96250 6.33961 6.36701 6.37569 6.50327 6.54710 6.56938 6.73117 6.75808 6.77113 6.77391 6.80296 6.86725 7.01645 7.06268 7.06861 7.20665 7.21956 7.23741 22.43500 22.55616 22.59403 22.62485 22.64959 22.67294 22.68089 22.72241 22.76334 22.90955 22.96925 23.01439 23.08035 23.11903 23.28750 43.96789 44.12047 44.24330 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 C C C C C C C C C C C C C O C C O O H H H H H H H H H H H H H H H H H H H H H H H H 0.455891 0.202284 -0.253204 -0.147946 -0.183765 -0.423601 0.074219 -0.291596 -0.274874 0.347110 -0.197091 -0.462819 -0.149560 -0.492572 -0.456399 -0.149611 -0.484285 -0.481861 0.101546 0.115398 0.088621 0.101319 0.079625 0.109885 0.103492 0.133702 0.125833 0.091245 0.099067 0.128831 0.122424 0.135393 0.103448 0.103431 0.331115 0.138080 0.129670 0.135781 0.109540 0.131638 0.325549 0.325046 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6409 -0.2667 0.5491 0.8851 -108.2827 -106.9388 -101.1847 -2.6237 -13.0094 -2.1486 -2.8140 -1.4701 4.2841 -2.6237 -13.0094 -2.1486 -48.8919 -18.5207 13.6487 10.0726 -6.8476 26.8662 16.3465 -33.8962 7.8728 12.9661 -3346.0687 -1123.7071 -903.2754 -5.5041 -310.9726 -12.2856 -17.0295 -51.8471 -39.7309 -770.3504 -694.1683 -302.9027 -0.6792 -37.7948 -41.6283 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -811.0227531 7.959E-9 6.557E-6 3.6468582,-5.7077485,2.0608904,-6.405815,-6.4100887,-0.7607876 C01 [X(C15H24O3)] 0.2026801 0.1348743 0.2489744 0.000008784 -0.000000898 -0.000011433 0.000000177 -0.000004740 0.000003429 -0.000004862 0.000009530 0.000005774 -0.000007568 0.000000426 0.000007229 0.000003777 0.000006584 0.000005242 -0.000012584 0.000001438 0.000009259 0.000016621 0.000010352 0.000017927 0.000000296 -0.000011317 -0.000002953 0.000011422 -0.000000397 0.000004412 -0.000011266 -0.000015215 -0.000019639 0.000004223 0.000007804 -0.000005185 0.000002684 0.000004534 0.000012045 0.000001295 -0.000002401 0.000000335 -0.000001950 0.000007255 0.000000817 -0.000005499 -0.000003829 0.000006474 -0.000007910 -0.000000749 0.000019565 -0.000001847 0.000006435 -0.000024325 -0.000015318 -0.000011973 -0.000004334 0.000000329 -0.000000579 -0.000003306 0.000002201 -0.000000153 -0.000001417 0.000004546 -0.000001276 0.000001650 0.000002959 -0.000000678 -0.000001372 -0.000003029 0.000001544 0.000004240 -0.000002363 0.000001107 -0.000011683 -0.000003108 -0.000001164 -0.000004708 -0.000002491 -0.000001864 -0.000004578 0.000003050 -0.000000632 0.000001721 -0.000005631 0.000001826 -0.000000119 0.000000174 0.000003330 -0.000000138 -0.000001278 0.000001218 -0.000006103 -0.000000622 0.000002348 -0.000000991 0.000001087 0.000001775 -0.000001759 -0.000000245 -0.000000483 -0.000000455 0.000001840 0.000004982 -0.000000993 -0.000002758 0.000001600 -0.000002953 0.000005691 -0.000003408 0.000002971 0.000001885 -0.000005584 0.000001460 0.000000963 -0.000004843 0.000001732 0.000001576 -0.000005381 -0.000003534 0.000005735 0.000005883 -0.000001466 0.000003153 -0.000006723 0.000011410 0.000005864 0.000004315 -0.000004246 228.1587 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;15;16;14;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/rA:42nC0C0C0C0C0C0C0C0C0C0C0C0C0O0C0C0O0O0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8551,-.1463,.4723;1.0988,1.2762,-.1826;-.1596,2.1145,-.5228;-1.3559,1.3905,-1.1541;-1.6204,.2254,-.2381;-.4125,-.6921,-.1776;2.0236,-1.0148,-.0639;2.3934,-.3314,-1.3496;1.8862,.8925,-1.4112;-2.5076,-1.0397,-.4197;-1.3477,-1.8289,.2715;-2.7346,-1.4542,-1.8629;-3.8122,-.9851,.3416;-4.4139,-2.2711,.3559;2.0025,2.1692,.6794;.8243,-.1867,1.989;-.24,.6039,2.4992;3.1233,-1.0467,.8496;-.5073,2.5727,.4087;.1684,2.939,-1.166;-1.1156,1.0419,-2.1652;-2.1952,2.0886,-1.2392;-1.8203,.6076,.7672;-.1476,-.9075,-1.2187;1.6754,-2.0447,-.2194;3.0378,-.792,-2.0906;2.0503,1.5987,-2.2203;-1.4932,-1.8498,1.3546;-1.1398,-2.8397,-.0861;-3.2045,-2.4389,-1.9093;-3.3937,-.7428,-2.3701;-1.8001,-1.5024,-2.426;-3.6162,-.6454,1.3669;-4.4814,-.2523,-.1332;-5.2328,-2.2129,.855;2.9298,1.6569,.9401;2.261,3.0797,.1306;1.4902,2.4638,1.5984;.7062,-1.233,2.3037;1.7796,.1635,2.3868;-.1535,.623,3.456;3.8075,-1.5999,.461; Gaussian 16 GINC-IRENE4293 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 0 228.1587 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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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 10 10 10 11 11 12 12 12 13 13 13 14 15 15 15 16 16 16 17 18 2 6 7 16 3 9 15 4 19 20 5 21 22 6 10 23 11 24 8 18 25 9 26 27 11 12 13 28 29 30 31 32 14 33 34 35 36 37 38 17 39 40 41 42 1.5848 1.5255 1.5514 1.5176 1.5499 1.5088 1.5353 1.5342 1.0948 1.096 1.5055 1.0962 1.095 1.518 1.5558 1.094 1.5389 1.0957 1.5023 1.43 1.0983 1.3263 1.0847 1.0864 1.5639 1.5187 1.5115 1.093 1.0922 1.092 1.0944 1.0921 1.4199 1.0978 1.1001 0.9607 1.0911 1.0941 1.0926 1.4206 1.0989 1.0924 0.9608 0.9618 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 6 6 7 1 1 1 3 3 9 2 2 2 4 4 19 3 3 3 5 5 21 4 4 4 6 6 10 1 1 1 5 5 11 1 1 1 8 8 18 7 7 9 2 2 8 5 5 5 11 11 12 6 6 6 10 10 28 10 10 10 30 30 31 10 10 10 14 14 33 13 2 2 2 36 36 37 1 1 1 17 17 39 16 7 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 15 15 15 15 15 15 16 16 16 16 16 16 17 18 6 7 16 7 16 16 3 9 15 9 15 15 4 19 20 19 20 20 5 21 22 21 22 22 6 10 23 10 23 23 5 11 24 11 24 24 8 18 25 18 25 25 9 26 26 8 27 27 11 12 13 12 13 13 10 28 29 28 29 29 30 31 32 31 32 32 14 33 34 33 34 34 35 36 37 38 37 38 38 17 39 40 39 40 40 41 42 105.8353 104.1112 116.1054 106.1618 113.5392 110.2278 116.8302 100.8665 112.3697 112.491 106.648 107.3297 117.9133 107.3075 107.0186 107.4592 110.2992 106.2343 104.5869 111.0234 109.1918 110.7069 113.9514 107.4074 110.6215 131.1847 108.7166 88.1048 108.6558 106.6872 117.5116 130.1594 105.9129 88.5434 105.8625 106.2011 103.0939 111.7751 109.5778 111.5626 112.5474 108.2614 111.4314 122.5291 125.9717 113.352 121.3319 125.2163 86.3181 114.7145 113.8318 113.1501 115.8369 111.0686 87.0769 112.5939 118.1946 110.4178 117.6104 109.3917 110.5356 110.6718 111.9689 107.9006 107.8474 107.763 109.7635 109.1128 109.3718 110.2766 110.4831 107.7939 108.1527 111.1802 109.9708 110.677 108.0456 108.909 107.9615 111.0573 108.2815 109.7323 110.2757 110.2385 107.1564 107.5303 107.5646 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 6 7 7 7 16 16 16 2 2 2 7 7 7 16 16 16 2 2 2 6 6 6 16 16 16 2 2 2 6 6 6 7 7 7 1 1 1 9 9 9 15 15 15 1 1 3 3 15 15 1 1 1 3 3 3 9 9 9 2 2 2 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 10 10 10 23 23 23 4 4 4 6 6 6 23 23 23 1 1 1 5 5 5 24 24 24 1 1 18 18 25 25 1 8 25 7 7 26 26 5 5 5 12 12 12 13 13 13 5 5 5 11 11 11 13 13 13 5 5 5 11 11 11 12 12 12 10 33 34 1 39 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 16 16 16 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 16 16 16 16 16 16 16 16 16 3 3 3 3 3 3 3 3 3 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 18 18 18 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 17 17 17 3 9 15 3 9 15 3 9 15 5 11 24 5 11 24 5 11 24 8 18 25 8 18 25 8 18 25 17 39 40 17 39 40 17 39 40 4 19 20 4 19 20 4 19 20 8 27 8 27 8 27 36 37 38 36 37 38 36 37 38 5 21 22 5 21 22 5 21 22 6 10 23 6 10 23 6 10 23 1 11 24 1 11 24 1 11 24 11 12 13 11 12 13 11 12 13 10 28 29 10 28 29 10 28 29 9 26 9 26 9 26 42 42 42 2 27 2 27 6 28 29 6 28 29 6 28 29 30 31 32 30 31 32 30 31 32 14 33 34 14 33 34 14 33 34 35 35 35 41 41 41 35.6244 -86.6253 159.3586 147.3176 25.068 -88.9481 -91.3369 146.4134 32.3973 -48.7437 -162.4468 69.2222 -158.9896 87.3074 -41.0237 79.7519 -33.9511 -162.2822 -25.1527 94.7966 -145.1899 86.3037 -153.7469 -33.7334 -150.3343 -30.3849 89.6285 61.9527 -176.8314 -60.1815 -61.0661 60.1498 176.7997 179.9809 -58.8031 57.8467 -42.1404 79.2395 -167.0814 73.8405 -164.7796 -51.1005 -168.7529 -47.373 66.3061 -16.7453 166.7068 -141.9782 41.4739 101.0204 -75.5274 52.3246 171.9467 -68.8542 -178.441 -58.8189 60.3803 -57.6727 61.9494 -178.8515 51.9253 -67.5097 174.2522 -69.3766 171.1884 52.9503 175.2312 55.7962 -62.4419 -60.9155 -167.3129 58.3172 58.7324 -47.665 177.9651 179.9222 73.5247 -60.8451 66.8448 -157.5829 -51.1481 -159.4062 -23.8339 82.6009 -52.4247 83.1477 -170.4176 139.5303 25.698 -103.7904 23.4726 -90.3597 140.1518 -85.4451 160.7226 31.2342 149.3937 38.471 -90.6618 23.7209 -87.2018 143.6654 -82.3804 166.697 37.5641 16.05 -166.7806 -104.0455 73.124 134.0242 -48.8064 179.8307 -65.3239 59.0481 0.7794 177.1699 -176.2717 0.1188 -23.1541 89.8925 -143.63 92.1954 -154.7581 -28.2805 -137.9066 -24.86 101.6176 169.6588 -70.8595 49.3927 72.7719 -167.7463 -47.4941 -59.4998 59.9819 -179.7658 -167.4619 -46.5154 71.1737 -69.652 51.2945 168.9836 61.2399 -177.8136 -60.1245 179.1975 58.9555 -60.1078 -173.7591 66.2032 -51.9196 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00127 0.00158 0.00183 0.00220 0.00353 0.00381 0.00458 0.00525 0.00679 0.00697 0.00777 0.01088 0.01274 0.01397 0.01560 0.02114 0.02460 0.02650 0.03038 0.03292 0.03521 0.03690 0.03776 0.03863 0.04076 0.04194 0.04247 0.04341 0.04375 0.04446 0.04511 0.04546 0.04674 0.04905 0.04916 0.05115 0.05432 0.05526 0.05719 0.05796 0.05987 0.06133 0.06174 0.06361 0.06523 0.06643 0.07086 0.07252 0.07566 0.07980 0.08120 0.08597 0.09683 0.09994 0.10125 0.10294 0.10428 0.10722 0.11662 0.11801 0.12023 0.13245 0.13415 0.13974 0.14247 0.14568 0.14593 0.14738 0.15646 0.15865 0.16082 0.16458 0.18155 0.18485 0.18648 0.19957 0.20895 0.21279 0.22830 0.23590 0.24368 0.25155 0.25693 0.26159 0.27021 0.27663 0.28140 0.28566 0.29206 0.30148 0.31331 0.31581 0.31718 0.31767 0.32055 0.32189 0.32811 0.32931 0.33060 0.33464 0.33506 0.33581 0.33677 0.33689 0.33837 0.34090 0.34117 0.34143 0.34415 0.34653 0.34680 0.35652 0.35998 0.36219 0.37891 0.37958 0.53307 0.53678 0.53755 0.56010 Angle between quadratic step and forces= 74.36 degrees. 1 2 3 0.00048936 0.00000104 0.00000000 0.00000104 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 2.99492 2.88277 2.93181 2.86789 2.92888 2.85124 2.90138 2.89920 2.06892 2.07109 2.84505 2.07148 2.06927 2.86868 2.94001 2.06728 2.90811 2.07051 2.83888 2.70230 2.07544 2.50637 2.04972 2.05294 2.95543 2.86985 2.85631 2.06548 2.06402 2.06363 2.06805 2.06371 2.68318 2.07449 2.07882 1.81540 2.06179 2.06747 2.06469 2.68462 2.07654 2.06434 1.81568 1.81760 1.84717 1.81708 2.02642 1.85287 1.98163 1.92384 2.03907 1.76045 1.96122 1.96334 1.86136 1.87326 2.05797 1.87287 1.86783 1.87552 1.92508 1.85414 1.82539 1.93772 1.90576 1.93220 1.98883 1.87461 1.93071 2.28960 1.89746 1.53772 1.89640 1.86204 2.05096 2.27171 1.84853 1.54537 1.84765 1.85356 1.79933 1.95084 1.91249 1.94714 1.96432 1.88952 1.94485 2.13854 2.19862 1.97837 2.11764 2.18544 1.50654 2.00215 1.98674 1.97484 2.02174 1.93851 1.51978 1.96513 2.06288 1.92715 2.05269 1.90925 1.92921 1.93159 1.95423 1.88322 1.88229 1.88082 1.91573 1.90438 1.90890 1.92469 1.92829 1.88136 1.88762 1.94046 1.91935 1.93168 1.88575 1.90082 1.88428 1.93831 1.88987 1.91519 1.92467 1.92402 1.87023 1.87676 1.87736 0.62176 -1.51190 2.78133 2.57118 0.43752 -1.55244 -1.59413 2.55540 0.56544 -0.85074 -2.83523 1.20815 -2.77489 1.52380 -0.71600 1.39193 -0.59256 -2.83236 -0.43900 1.65451 -2.53404 1.50628 -2.68339 -0.58876 -2.62383 -0.53032 1.56431 1.08128 -3.08629 -1.05037 -1.06581 1.04981 3.08574 3.14126 -1.02631 1.00962 -0.73549 1.38299 -2.91612 1.28876 -2.87595 -0.89187 -2.94529 -0.82682 1.15726 -0.29226 2.90958 -2.47799 0.72386 1.76314 -1.31820 0.91324 3.00104 -1.20173 -3.11438 -1.02658 1.05383 -1.00658 1.08122 -3.12155 0.90627 -1.17827 3.04128 -1.21085 2.98780 0.92416 3.05836 0.97383 -1.08982 -1.06318 -2.92016 1.01783 1.02507 -0.83191 3.10608 3.14023 1.28325 -1.06195 1.16666 -2.75034 -0.89270 -2.78216 -0.41598 1.44166 -0.91498 1.45120 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0.7312120 0.2996905 0.2915663 1 -811.022753087 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= 1.23D+01 7.38D-01. 126 vectors produced by pass 2 Test12= 4.37D-14 1.00D-09 XBig12= 1.78D-01 3.30D-02. 126 vectors produced by pass 3 Test12= 4.37D-14 1.00D-09 XBig12= 6.49D-04 2.64D-03. 126 vectors produced by pass 4 Test12= 4.37D-14 1.00D-09 XBig12= 1.50D-06 1.65D-04. 121 vectors produced by pass 5 Test12= 4.37D-14 1.00D-09 XBig12= 3.09D-09 3.62D-06. 42 vectors produced by pass 6 Test12= 4.37D-14 1.00D-09 XBig12= 5.31D-12 1.62D-07. 3 vectors produced by pass 7 Test12= 4.37D-14 1.00D-09 XBig12= 8.09D-15 9.40D-09. 2 vectors produced by pass 8 Test12= 4.37D-14 1.00D-09 XBig12= 3.98D-16 1.30D-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 238.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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4.55200 4.58419 4.58983 4.61295 4.62604 4.65459 4.66293 4.68112 4.72175 4.72646 4.73756 4.74719 4.76287 4.78693 4.81152 4.82829 4.84680 4.86807 4.88141 4.89651 4.92801 4.96236 4.98601 4.99934 5.02694 5.04706 5.06625 5.10785 5.13869 5.14900 5.19927 5.21030 5.24687 5.27386 5.28402 5.29544 5.31888 5.32560 5.35538 5.36205 5.39306 5.41568 5.42639 5.45887 5.48048 5.50461 5.52508 5.52609 5.76418 5.78618 5.79188 5.80326 5.82486 5.84923 5.93507 5.94880 5.96250 6.33961 6.36701 6.37569 6.50327 6.54710 6.56938 6.73117 6.75808 6.77113 6.77391 6.80296 6.86725 7.01645 7.06268 7.06861 7.20665 7.21956 7.23741 22.43500 22.55616 22.59403 22.62485 22.64959 22.67294 22.68089 22.72241 22.76334 22.90955 22.96925 23.01439 23.08035 23.11903 23.28750 43.96789 44.12047 44.24330 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 C C C C C C C C C C C C C O C C O O H H H H H H H H H H H H H H H H H H H H H H H H 0.455891 0.202285 -0.253203 -0.147947 -0.183764 -0.423600 0.074219 -0.291600 -0.274870 0.347110 -0.197090 -0.462820 -0.149561 -0.492571 -0.456399 -0.149611 -0.484285 -0.481861 0.101546 0.115398 0.088621 0.101319 0.079625 0.109885 0.103492 0.133703 0.125833 0.091245 0.099067 0.128831 0.122424 0.135393 0.103448 0.103431 0.331115 0.138080 0.129670 0.135781 0.109540 0.131638 0.325549 0.325046 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C C C C C C C C C C C O C C O O 0.455891 0.202285 -0.036259 0.041994 -0.104139 -0.313715 0.177711 -0.157898 -0.149037 0.347110 -0.006778 -0.076171 0.057318 -0.161457 -0.052869 0.091566 -0.158736 -0.156815 0.00000 244.010 0.994 239.152 -1.792 10.679 231.247 239.040 -0.607 252.994 -2.917 13.025 247.964 -10.1601 -4.2876 -0.0002 0.0004 0.0006 6.9514 64.9394 74.6235 101.1081 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 64.9313 74.6188 101.1028 104.8774 126.9731 162.3807 181.9677 192.8366 199.4340 207.3659 218.1650 225.7176 230.6356 239.3098 262.1665 279.3746 290.7242 306.9681 315.2640 345.7022 360.8604 374.3471 383.8863 403.5653 431.8074 474.3427 492.9703 532.5659 573.3588 590.8395 621.0312 659.2342 708.3741 752.6456 778.4467 820.0174 830.3364 862.2084 893.5128 905.1973 919.5045 955.8379 963.6045 968.5789 980.7432 992.1735 1007.1328 1020.3815 1028.4117 1046.0914 1048.5792 1056.0346 1068.5560 1082.7096 1088.6763 1112.4052 1119.8446 1131.9518 1140.4154 1163.5827 1181.5446 1183.5255 1206.8352 1215.3123 1223.9029 1229.9788 1243.0265 1245.9995 1256.8464 1277.4416 1287.3778 1293.3308 1314.5049 1320.5447 1328.9037 1340.6210 1351.6810 1361.1499 1370.3492 1390.3229 1391.6284 1407.0273 1416.8133 1430.3208 1447.3956 1461.5779 1465.1715 1472.6520 1476.9933 1479.7574 1480.8669 1482.9232 1488.5101 1503.3109 1508.4880 1698.6760 2988.2832 3006.8094 3011.6657 3030.4944 3032.1868 3036.5386 3040.1058 3042.1609 3044.8910 3061.0898 3067.8070 3077.3382 3089.1953 3090.8282 3112.7731 3114.3959 3119.3121 3127.8877 3136.7766 3174.1466 3204.3018 3849.4539 3861.8576 3864.8154 4.6047 4.7300 3.1269 4.1564 3.2212 2.9881 1.8199 2.1656 1.7771 2.4942 1.1369 1.1401 1.4758 2.1107 3.0759 1.7164 1.8693 2.3393 2.7531 3.3252 2.6946 2.4389 2.2504 2.7654 3.0543 3.2108 3.1339 2.4421 3.0355 3.3014 3.7769 2.7240 3.0286 2.8038 1.7260 2.6233 2.1037 2.6346 2.2483 1.6901 1.8045 1.5732 1.9560 1.6021 2.0197 1.5747 1.7066 2.1283 1.9298 1.6653 2.4177 2.7495 3.6518 2.6058 1.6229 3.1182 2.2902 2.1246 1.6377 1.8321 1.8687 1.6256 1.7796 1.7705 1.4090 1.4334 1.4295 1.5665 1.5154 1.3933 1.6239 1.5440 1.5617 1.6631 1.5338 1.5110 1.5087 1.5507 1.4773 1.4109 1.3711 1.3755 1.4270 1.3929 1.4680 1.3131 1.1406 1.0658 1.1139 1.1567 1.1057 1.0615 1.1646 1.0812 1.0758 6.8352 1.0582 1.0698 1.0834 1.0603 1.1027 1.0589 1.0669 1.0382 1.0512 1.0580 1.0948 1.0947 1.0971 1.0925 1.0992 1.1005 1.1081 1.1012 1.1024 1.0864 1.1032 1.0665 1.0665 1.0665 0.0114 0.0155 0.0188 0.0269 0.0306 0.0464 0.0355 0.0474 0.0416 0.0632 0.0319 0.0342 0.0463 0.0712 0.1246 0.0789 0.0931 0.1299 0.1612 0.2341 0.2067 0.2014 0.1954 0.2654 0.3355 0.4256 0.4487 0.4081 0.5879 0.6790 0.8583 0.6975 0.8954 0.9358 0.6162 1.0393 0.8546 1.1540 1.0576 0.8159 0.8989 0.8468 1.0701 0.8855 1.1446 0.9133 1.0199 1.3056 1.2025 1.0737 1.5662 1.8066 2.4567 1.7998 1.1333 2.2734 1.6922 1.6040 1.2549 1.4615 1.5370 1.3416 1.5271 1.5407 1.2435 1.2776 1.3013 1.4329 1.4104 1.3396 1.5857 1.5216 1.5899 1.7087 1.5960 1.6000 1.6241 1.6928 1.6345 1.6069 1.5644 1.6044 1.6878 1.6789 1.8120 1.6527 1.4427 1.3619 1.4317 1.4922 1.4286 1.3754 1.5203 1.4397 1.4423 11.6205 5.5673 5.6984 5.7896 5.7373 5.9734 5.7528 5.8095 5.6613 5.7422 5.8410 6.0708 6.1082 6.1688 6.1491 6.2753 6.2889 6.3523 6.3480 6.3910 6.4490 6.6737 9.3110 9.3712 9.3857 0.3769 1.4355 8.5519 1.4645 4.4685 13.3713 27.7487 47.5235 142.2565 8.2387 119.0113 161.8305 20.9750 1.4410 1.9160 3.1315 4.6055 2.8474 2.8164 3.7575 3.2714 7.4665 1.7161 0.7916 4.1699 13.3318 1.1755 4.3842 14.5968 9.6966 15.5426 10.9018 7.3035 7.1592 61.3075 12.6977 8.8833 11.7324 0.9586 0.4157 7.3657 24.2550 2.6430 16.7153 26.3580 8.2064 5.9542 25.0152 4.8375 22.3041 43.4998 46.5080 101.6546 45.9984 12.8050 117.7592 43.9927 45.8623 10.5492 2.8986 19.7663 39.4074 0.9478 20.9194 16.2749 32.9142 13.3739 29.7582 14.4397 2.6425 15.8489 5.8143 7.9464 1.6944 8.7952 9.0504 8.0870 16.5889 13.4434 19.1985 9.2530 3.9710 4.6993 3.1963 4.5827 5.4893 1.7503 7.1471 1.3259 15.6659 7.2763 14.0484 8.3515 7.1057 6.2585 9.1135 95.9657 69.2467 104.7367 23.0690 95.2980 57.0158 10.6540 81.9751 63.2666 59.9783 60.7863 6.3001 87.6291 53.8126 37.9263 36.8117 69.1224 37.8084 26.5799 18.9741 31.7758 73.9612 65.6729 67.2170 -0.01 0.02 -0.04 0.01 0.01 0.01 -0.00 0.05 -0.07 0.02 0.05 -0.13 0.02 0.06 -0.09 0.01 0.04 -0.08 0.04 0.03 -0.01 0.14 0.02 0.04 0.12 0.00 0.06 -0.00 0.02 -0.00 0.01 0.03 -0.04 -0.11 -0.02 0.02 0.08 -0.01 0.10 0.09 -0.10 0.22 -0.08 -0.03 0.12 -0.08 -0.01 -0.07 -0.19 -0.08 -0.12 -0.02 -0.03 0.03 -0.05 0.10 -0.07 0.02 0.04 -0.09 0.06 0.02 -0.14 0.01 0.08 -0.17 0.07 0.08 -0.08 0.02 0.02 -0.09 0.05 0.07 -0.07 0.21 0.02 0.07 0.18 -0.01 0.10 0.05 0.03 -0.05 -0.02 0.04 -0.04 -0.14 -0.05 0.09 -0.12 -0.02 0.03 -0.17 -0.02 -0.04 0.19 0.06 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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 0 228.1587 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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). Charge = 0 Multiplicity = 1 def2TZVP (5D, 7F) 792 A 702 A 702 1110 792 69 69 1522.1114037532 42 42 42 1.00e+00 60 F 0.000000 1.584845 0.000000 2.670438 1.549895 0.000000 3.145701 2.642387 1.534191 0.000000 2.602115 2.915699 2.404952 1.505534 0.000000 1.525495 2.481593 2.839084 2.486144 1.518038 0.000000 1.551449 2.473392 3.843097 4.288894 3.853179 2.460019 0.000000 2.391617 2.371085 3.630986 4.130401 4.201928 3.062211 1.502270 0.000000 2.385339 1.508810 2.543189 3.290129 3.757331 3.052408 2.339225 1.326312 0.000000 3.591865 4.292487 3.933532 2.787803 1.555787 2.137452 4.545195 5.038493 4.901236 0.000000 2.779096 3.978995 4.194331 3.520899 2.133989 1.538907 3.484315 4.343493 4.549201 1.563948 0.000000 4.477707 4.997333 4.600252 3.239721 2.588915 2.968709 5.105891 5.274563 5.202238 1.518658 2.572888 0.000000 4.743911 5.431969 4.867888 3.730219 2.570096 3.451567 5.849960 6.465106 6.250596 1.511492 2.605948 2.498256 0.000000 5.682524 6.577484 6.172919 5.003949 3.793290 4.334627 6.572389 7.280892 7.267949 2.398341 3.099163 2.900124 1.419877 0.000000 2.592517 1.535344 2.474457 3.904694 4.212570 3.841103 3.269661 3.243848 2.452314 5.643226 5.232059 6.483266 6.623810 7.809717 0.000000 1.517624 2.632795 3.545893 4.137704 3.332699 2.545492 2.517605 3.691805 3.722102 4.198963 3.219324 5.395399 4.984899 5.869513 2.941755 0.000000 2.422953 3.071923 3.379519 3.900150 3.089023 2.979081 3.783318 4.756377 4.460433 4.045213 3.479685 5.430261 4.465584 5.502869 3.284940 1.420640 0.000000 2.469393 3.249596 4.759675 5.478871 5.030348 3.699078 1.429998 2.425025 3.225252 5.772220 4.575561 6.468338 6.954424 7.652024 3.409901 2.706166 4.093636 0.000000 3.041957 2.147196 1.094825 2.135479 2.677214 3.318445 4.415767 4.465420 3.444433 4.211536 4.483176 5.132017 4.856446 6.223110 2.556407 3.447517 2.884076 5.145511 0.000000 3.560166 2.144215 1.095973 2.172913 3.380074 3.807859 4.504285 3.959764 2.683053 4.852675 5.205528 5.311685 5.789426 7.103514 2.713237 4.489426 4.365045 5.355353 1.752341 0.000000 3.500257 2.981443 2.182200 1.096178 2.152977 2.729792 4.301123 3.855400 3.098624 3.052473 3.772592 2.990498 4.202949 5.311418 4.368637 4.746658 4.766117 5.605308 3.055963 2.499276 0.000000 4.150695 3.553392 2.158079 1.095013 2.191849 3.469497 5.367519 5.188820 4.256495 3.248944 4.283342 3.637555 3.815961 5.145337 4.616020 4.971537 4.472469 6.517644 2.408075 2.513014 1.766027 0.000000 2.795184 3.141699 2.587059 2.126117 1.093957 2.136263 4.254174 4.808103 4.308681 2.143511 2.530854 3.464776 2.585652 3.896527 4.130388 3.019562 2.344624 5.213707 2.390450 3.623284 3.047065 2.521862 0.000000 2.108118 2.719434 3.101144 2.597117 2.100993 1.095669 2.461513 2.608792 2.722794 2.495098 2.123587 2.721513 3.983732 4.747680 4.206163 3.428365 4.014475 3.872471 3.858768 3.859861 2.373402 3.629041 3.006201 0.000000 2.180626 3.370747 4.556137 4.675765 4.001976 2.488088 1.098278 2.174474 3.176833 4.306669 3.070228 4.743189 5.617059 6.120623 4.321116 3.008917 4.251460 2.058001 5.145822 5.291914 4.593744 5.753739 4.497512 2.369583 0.000000 3.427731 3.417231 4.596695 4.994479 5.115256 3.946452 2.277220 1.084667 2.150729 5.796971 5.087899 5.814752 7.271587 7.981334 4.184916 4.680721 5.810256 2.952386 5.489654 4.796754 4.540861 6.033849 5.807502 3.304598 2.631854 0.000000 3.423949 2.271866 2.833950 3.575191 4.391950 3.935248 3.388356 2.145015 1.086369 5.565780 5.431687 5.687145 6.899908 7.962335 2.955608 4.733834 5.339370 4.192069 3.794990 2.539543 3.214957 4.384829 4.988894 3.480685 4.173546 2.589918 0.000000 3.032252 4.341968 4.584590 4.100238 2.618989 2.203488 3.882871 4.972266 5.156533 2.198474 1.093005 3.471308 2.674306 3.115413 5.369160 2.922161 2.983523 4.712960 4.628721 5.660995 4.570905 4.767750 2.547650 3.052870 3.543301 5.789431 6.101453 0.000000 3.397934 4.686282 5.069129 4.368336 3.106282 2.269252 3.652128 4.513524 4.984229 2.285227 1.092235 2.760472 3.280927 3.352415 5.962357 3.899035 4.399149 4.718573 5.471720 6.022604 4.403428 5.170317 3.615951 2.449630 2.928326 5.065919 5.867825 1.783365 0.000000 5.235260 5.941471 5.650399 4.318795 3.521426 3.720879 5.724178 6.007598 6.104223 2.159248 2.928439 1.092026 2.747631 2.573363 7.419462 6.041570 6.122275 7.042072 6.145271 6.391486 4.067516 4.686820 4.284942 3.488062 5.179185 6.458421 6.634137 3.732087 2.783440 0.000000 5.146543 5.389194 4.694235 3.190970 2.937200 3.700919 5.893987 5.890759 5.609889 2.162718 3.513338 1.094364 2.754483 3.287510 6.848187 6.091209 5.955664 7.275294 5.200555 5.262552 2.901166 3.276046 3.760568 3.448168 5.658220 6.437745 5.928081 4.325549 3.833213 1.767712 0.000000 4.158012 4.599645 4.404026 3.191225 2.793610 2.763555 4.520838 4.485054 4.511606 2.177114 2.754559 1.092071 3.460588 3.893821 6.130572 5.301996 5.579292 5.931052 5.129693 5.018875 2.647625 3.802648 3.827396 2.131270 4.152358 4.901311 4.948250 3.808855 2.774788 1.765260 1.766201 0.000000 4.587121 5.322048 4.809955 3.950887 2.705057 3.556802 5.830122 6.602501 6.352875 2.139231 2.783279 3.444298 1.097775 2.074008 6.321707 4.507263 3.773800 6.771231 4.575934 5.795421 4.644974 4.035556 2.270387 4.334167 5.698674 7.500077 7.071969 2.440881 3.613694 3.757626 3.744887 4.291673 0.000000 5.371740 5.785897 4.942759 3.675576 2.902438 4.092760 6.549834 6.982005 6.594667 2.144250 3.531194 2.736374 1.100066 2.078305 6.968799 5.714758 5.064783 7.708970 4.905843 5.733400 4.139150 3.453947 2.937920 4.515434 6.412915 7.788496 7.102452 3.700635 4.226468 3.092946 2.535246 3.742820 1.775765 0.000000 6.440433 7.303321 6.808907 5.661381 4.493209 5.158810 7.411759 8.158345 8.090651 3.229172 3.947392 3.768714 1.946502 0.960671 8.460643 6.486889 5.963714 8.437082 6.740242 7.733011 6.055257 5.667039 4.428043 5.644721 6.993198 8.893671 8.776582 3.790258 4.246266 3.436011 3.993031 4.801276 2.309226 2.320550 0.000000 2.788364 2.181318 3.448790 4.777429 4.913465 4.235395 2.994511 3.079551 2.683631 6.219830 5.558275 7.044281 7.265936 8.348741 1.091054 2.988732 3.686122 2.712032 3.596536 3.701969 5.136780 5.585800 4.867708 4.550503 4.076771 3.897924 3.280957 5.659639 6.151005 7.907227 7.530107 6.609393 6.952176 7.728036 9.033845 0.000000 3.535615 2.168329 2.686643 4.193534 4.832047 4.633530 4.105952 3.720745 2.702067 6.325505 6.093954 7.034692 7.311060 8.557862 1.094057 4.023386 4.242063 4.276405 2.828104 2.465723 4.563437 4.766147 4.813925 4.849729 5.169624 4.530700 2.786430 6.315997 6.830253 8.030422 7.269150 6.635107 7.067254 7.525382 9.202875 1.768304 0.000000 2.912740 2.176162 2.709893 4.102269 4.249626 4.090755 3.892008 4.161627 3.418047 5.685912 5.314208 6.721659 6.449064 7.669552 1.092589 2.760653 2.695221 3.943472 2.327537 3.100793 4.793429 4.666350 3.885343 4.688703 4.864660 5.157867 3.955264 5.250406 6.154816 7.640699 7.062832 6.538543 5.982953 6.784927 8.223283 1.776731 1.768603 0.000000 2.134693 3.554072 4.465886 4.805320 3.741731 2.775002 2.718145 4.123794 4.439622 4.216935 2.950117 5.408211 4.932293 5.575613 3.986668 1.098860 2.075490 2.826930 4.421158 5.452812 5.335234 5.657092 3.483005 3.638926 2.822072 4.993996 5.503710 2.473558 3.420601 5.873396 6.236441 5.359456 4.461582 5.814703 6.191153 3.892963 5.073333 3.844190 0.000000 2.148484 2.881576 4.004100 4.886181 4.295799 3.480430 2.730123 3.818663 3.868795 5.263437 4.268888 6.407413 6.063857 6.957818 2.643494 1.092400 2.070085 2.373439 3.866151 4.787667 5.465746 5.714237 3.972302 4.226159 3.417481 4.747933 4.833028 3.978624 4.863872 7.075974 7.086021 6.225118 5.550532 6.761829 7.560844 2.376222 3.718423 2.448797 1.763241 0.000000 3.242157 3.903124 4.249169 4.825763 3.994529 3.872897 4.450986 5.521869 5.284160 4.829806 4.192660 6.266392 5.066716 6.011441 3.840411 1.940021 0.960819 4.507635 3.634883 5.179815 5.718313 5.325512 3.163507 4.918832 4.895893 6.553694 6.166732 3.510719 5.050695 6.889827 6.804938 6.467303 4.238278 5.690210 6.372304 4.111652 4.787869 3.088851 2.347642 2.256342 0.000000 3.290830 4.002869 5.522922 6.181523 5.769090 4.363527 1.949400 2.624270 3.661782 6.400752 5.163700 6.944118 7.645413 8.249447 4.184744 3.637478 5.039187 0.961831 6.002600 6.040811 6.173516 7.247596 6.052973 4.352380 2.281808 2.784838 4.528550 5.381239 5.129537 7.449128 7.784984 6.307865 7.539389 8.418662 9.069559 3.406861 4.939573 4.814217 3.626022 3.306161 5.440649 0.000000 C15H24O3 C1 1 C1 1 C1 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 0 228.1587 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0.7312120 0.2996905 0.2915663 12 -811.022753087 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= 5.50D+01 1.38D+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= 1.93D-01 1.09D-01. 129 vectors produced by pass 2 Test12= 4.37D-18 1.00D-11 XBig12= 3.25D-04 3.71D-03. 129 vectors produced by pass 3 Test12= 4.37D-18 1.00D-11 XBig12= 2.65D-07 6.35D-05. 129 vectors produced by pass 4 Test12= 4.37D-18 1.00D-11 XBig12= 3.00D-10 1.98D-06. 129 vectors produced by pass 5 Test12= 4.37D-18 1.00D-11 XBig12= 3.36D-13 4.30D-08. 122 vectors produced by pass 6 Test12= 4.37D-18 1.00D-11 XBig12= 3.05D-16 1.34D-09. 16 vectors produced by pass 7 Test12= 4.37D-18 1.00D-11 XBig12= 2.69D-19 4.32D-11. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 912 with 129 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 135.6062 Anisotropy = 14.7381 XX= 126.7364 YX= 7.7382 ZX= -8.1573 XY= 1.2355 YY= 139.6678 ZY= 4.5815 XZ= -7.8380 YZ= 4.7272 ZZ= 140.4143 Eigenvalues: 121.0759 140.3110 145.4316 2 C Isotropic = 132.9771 Anisotropy = 20.1275 XX= 124.7291 YX= 14.1759 ZX= -4.6068 XY= 5.6089 YY= 135.3167 ZY= -6.8017 XZ= -10.7762 YZ= 2.6247 ZZ= 138.8857 Eigenvalues: 117.2931 135.2429 146.3955 3 C Isotropic = 147.1629 Anisotropy = 24.4433 XX= 155.3483 YX= -5.4708 ZX= 1.7627 XY= -17.6006 YY= 145.2586 ZY= 6.7661 XZ= -2.0417 YZ= 5.5571 ZZ= 140.8818 Eigenvalues: 133.8250 144.2052 163.4584 4 C Isotropic = 160.4574 Anisotropy = 14.4982 XX= 156.3660 YX= 4.9014 ZX= 0.5517 XY= 2.3142 YY= 167.0824 ZY= 4.0965 XZ= -1.8126 YZ= 6.3313 ZZ= 157.9237 Eigenvalues: 153.6104 157.6389 170.1228 5 C Isotropic = 142.2125 Anisotropy = 27.7897 XX= 149.0568 YX= -6.0610 ZX= 15.2390 XY= 3.1965 YY= 145.9496 ZY= -5.1485 XZ= 15.6866 YZ= -13.5344 ZZ= 131.6312 Eigenvalues: 120.4043 145.4944 160.7390 6 C Isotropic = 144.5566 Anisotropy = 33.6685 XX= 138.1280 YX= -12.1171 ZX= 0.1900 XY= -13.8399 YY= 158.8944 ZY= -0.3673 XZ= 17.5693 YZ= -7.5027 ZZ= 136.6474 Eigenvalues: 127.0374 139.6301 167.0023 7 C Isotropic = 101.8479 Anisotropy = 35.3539 XX= 111.1706 YX= -24.6715 ZX= -7.2818 XY= -16.0621 YY= 96.2898 ZY= -4.4967 XZ= -2.1473 YZ= -7.9168 ZZ= 98.0833 Eigenvalues: 78.8867 101.2398 125.4171 8 C Isotropic = 51.4968 Anisotropy = 139.3710 XX= 111.3693 YX= -39.0475 ZX= 56.6471 XY= -54.6268 YY= 44.0361 ZY= 61.9658 XZ= 59.2011 YZ= 25.1090 ZZ= -0.9150 Eigenvalues: -59.4843 69.5638 144.4108 9 C Isotropic = 29.4119 Anisotropy = 142.3744 XX= 93.6793 YX= -54.2594 ZX= 49.5251 XY= -41.4309 YY= -23.0932 ZY= 34.1357 XZ= 55.1202 YZ= 58.1665 ZZ= 17.6495 Eigenvalues: -80.5973 44.5048 124.3282 10 C Isotropic = 145.7206 Anisotropy = 18.2564 XX= 148.6263 YX= 7.7737 ZX= -1.8217 XY= 11.6607 YY= 146.5526 ZY= 3.6321 XZ= -10.9140 YZ= 2.4486 ZZ= 141.9830 Eigenvalues: 132.9515 146.3189 157.8915 11 C Isotropic = 153.2754 Anisotropy = 26.9394 XX= 159.2895 YX= -18.0983 ZX= 4.4092 XY= -14.4183 YY= 148.9862 ZY= -2.8959 XZ= 1.2556 YZ= 7.5752 ZZ= 151.5505 Eigenvalues: 136.2527 152.3385 171.2350 12 C Isotropic = 172.4755 Anisotropy = 26.9482 XX= 161.7001 YX= -11.9135 ZX= 5.4763 XY= -13.1950 YY= 177.4564 ZY= -4.4386 XZ= 4.5397 YZ= -9.5978 ZZ= 178.2699 Eigenvalues: 154.7107 172.2747 190.4409 13 C Isotropic = 110.0441 Anisotropy = 44.9705 XX= 130.8121 YX= 21.1206 ZX= 5.0487 XY= 16.8011 YY= 95.0384 ZY= 0.9803 XZ= 6.3994 YZ= 3.1598 ZZ= 104.2819 Eigenvalues: 86.8509 103.2570 140.0244 14 O Isotropic = 314.3089 Anisotropy = 97.4296 XX= 338.9015 YX= 17.9200 ZX= -35.3175 XY= 17.9831 YY= 284.8488 ZY= -2.6601 XZ= -55.4832 YZ= -12.7835 ZZ= 319.1763 Eigenvalues: 276.6274 287.0373 379.2620 15 C Isotropic = 158.1930 Anisotropy = 42.3450 XX= 170.0161 YX= -15.8239 ZX= 17.4019 XY= -9.5097 YY= 139.1682 ZY= 4.9031 XZ= 17.2446 YZ= 1.5880 ZZ= 165.3947 Eigenvalues: 131.8235 156.3325 186.4230 16 C Isotropic = 120.6799 Anisotropy = 64.1062 XX= 111.1903 YX= -11.5482 ZX= -29.5002 XY= -11.9136 YY= 109.0442 ZY= 14.7704 XZ= -26.3159 YZ= 9.9273 ZZ= 141.8053 Eigenvalues: 93.3986 105.2238 163.4174 17 O Isotropic = 313.7016 Anisotropy = 100.6103 XX= 281.4173 YX= -4.5562 ZX= 16.7346 XY= 6.3159 YY= 321.9484 ZY= -62.1141 XZ= 3.7629 YZ= -37.4486 ZZ= 337.7392 Eigenvalues: 272.8238 287.5058 380.7751 18 O Isotropic = 277.8278 Anisotropy = 52.7711 XX= 277.6706 YX= -27.6587 ZX= -12.9258 XY= -5.2454 YY= 272.9208 ZY= 12.0277 XZ= -34.8826 YZ= 8.2475 ZZ= 282.8921 Eigenvalues: 253.7982 266.6767 313.0086 19 H Isotropic = 30.0766 Anisotropy = 5.6222 XX= 29.3249 YX= -1.4635 ZX= 0.2809 XY= -0.3347 YY= 27.9272 ZY= 2.8975 XZ= 0.1461 YZ= 1.5627 ZZ= 32.9778 Eigenvalues: 26.7562 29.6490 33.8247 20 H Isotropic = 29.9093 Anisotropy = 8.7975 XX= 30.0555 YX= 2.2275 ZX= 0.5827 XY= 2.5536 YY= 34.4607 ZY= 1.2782 XZ= 1.2652 YZ= 1.5678 ZZ= 25.2118 Eigenvalues: 24.9283 29.0253 35.7743 21 H Isotropic = 30.5261 Anisotropy = 5.9043 XX= 29.8617 YX= -0.2396 ZX= 1.5971 XY= 0.3383 YY= 31.3241 ZY= -3.6513 XZ= 2.1086 YZ= -2.8471 ZZ= 30.3925 Eigenvalues: 26.8491 30.2669 34.4623 22 H Isotropic = 30.4068 Anisotropy = 10.8625 XX= 30.3867 YX= -3.2922 ZX= -1.3010 XY= -3.5983 YY= 33.8712 ZY= 4.0364 XZ= -1.1579 YZ= 4.2735 ZZ= 26.9624 Eigenvalues: 24.9841 28.5877 37.6484 23 H Isotropic = 29.4385 Anisotropy = 3.8187 XX= 31.2442 YX= 0.1000 ZX= 1.6047 XY= 0.3394 YY= 27.5972 ZY= -1.3956 XZ= 0.9622 YZ= -1.5836 ZZ= 29.4739 Eigenvalues: 26.6229 29.7082 31.9842 24 H Isotropic = 29.9432 Anisotropy = 8.4455 XX= 35.4154 YX= 0.3785 ZX= 0.2444 XY= -0.6879 YY= 25.1976 ZY= -1.4922 XZ= 1.6648 YZ= -1.5698 ZZ= 29.2167 Eigenvalues: 24.6784 29.5777 35.5736 25 H Isotropic = 27.4294 Anisotropy = 4.5501 XX= 29.0795 YX= -0.6008 ZX= 0.7353 XY= -3.4091 YY= 25.6965 ZY= 3.1853 XZ= 1.3966 YZ= 3.8852 ZZ= 27.5122 Eigenvalues: 22.2223 29.6031 30.4628 26 H Isotropic = 25.7615 Anisotropy = 2.8873 XX= 25.3179 YX= -0.3750 ZX= -0.7067 XY= -0.9323 YY= 25.5993 ZY= 3.0306 XZ= -0.6816 YZ= -0.4969 ZZ= 26.3673 Eigenvalues: 24.6249 24.9732 27.6863 27 H Isotropic = 25.4747 Anisotropy = 2.6391 XX= 26.2967 YX= -0.3602 ZX= -1.1930 XY= 0.2762 YY= 23.7183 ZY= -0.7192 XZ= -0.5443 YZ= 1.1733 ZZ= 26.4091 Eigenvalues: 23.6989 25.4911 27.2341 28 H Isotropic = 29.7990 Anisotropy = 4.9586 XX= 30.4063 YX= 0.6920 ZX= 1.0913 XY= 0.8215 YY= 31.8981 ZY= -3.1076 XZ= 0.6166 YZ= -2.1503 ZZ= 27.0927 Eigenvalues: 25.6830 30.6094 33.1047 29 H Isotropic = 30.0737 Anisotropy = 9.0246 XX= 28.7770 YX= 1.2866 ZX= 1.1726 XY= 0.8212 YY= 31.5162 ZY= 5.0708 XZ= 1.7171 YZ= 4.7084 ZZ= 29.9278 Eigenvalues: 25.7053 28.4256 36.0901 30 H Isotropic = 30.4169 Anisotropy = 9.3519 XX= 31.9731 YX= 2.5935 ZX= 4.2079 XY= 2.6065 YY= 27.4479 ZY= 0.1335 XZ= 4.3873 YZ= 0.2980 ZZ= 31.8295 Eigenvalues: 25.6445 28.9546 36.6514 31 H Isotropic = 31.1801 Anisotropy = 10.3760 XX= 30.8066 YX= -4.1497 ZX= 1.4186 XY= -4.2923 YY= 35.1319 ZY= -1.1635 XZ= 1.7377 YZ= -1.6127 ZZ= 27.6018 Eigenvalues: 26.9293 28.5136 38.0974 32 H Isotropic = 30.5284 Anisotropy = 6.0166 XX= 31.9393 YX= -0.1458 ZX= -0.2191 XY= -0.1832 YY= 26.2786 ZY= -2.6023 XZ= -1.5582 YZ= -2.8640 ZZ= 33.3672 Eigenvalues: 25.3173 31.7283 34.5395 33 H Isotropic = 28.1158 Anisotropy = 4.9501 XX= 30.3981 YX= 1.9139 ZX= 0.7379 XY= 2.9341 YY= 24.4222 ZY= -0.4497 XZ= 0.9909 YZ= -1.2932 ZZ= 29.5270 Eigenvalues: 23.3616 29.5699 31.4159 34 H Isotropic = 27.9967 Anisotropy = 4.6406 XX= 30.0502 YX= 1.0982 ZX= -1.4765 XY= -0.8654 YY= 27.9474 ZY= 3.0035 XZ= -1.6143 YZ= 3.2654 ZZ= 25.9926 Eigenvalues: 23.4223 29.4774 31.0905 35 H Isotropic = 31.2714 Anisotropy = 21.9906 XX= 39.0663 YX= 5.3956 ZX= -9.5195 XY= 6.0345 YY= 23.9360 ZY= -1.1463 XZ= -8.1353 YZ= -0.2804 ZZ= 30.8118 Eigenvalues: 21.2415 26.6408 45.9318 36 H Isotropic = 30.4977 Anisotropy = 8.1285 XX= 34.7058 YX= -3.2698 ZX= 1.3588 XY= -2.2482 YY= 29.4181 ZY= 1.8473 XZ= 1.1976 YZ= 1.5067 ZZ= 27.3692 Eigenvalues: 25.6989 29.8774 35.9166 37 H Isotropic = 30.6431 Anisotropy = 9.4804 XX= 32.8380 YX= 4.2778 ZX= 2.9553 XY= 3.4453 YY= 30.9872 ZY= 1.0737 XZ= 2.4437 YZ= 2.0582 ZZ= 28.1042 Eigenvalues: 26.8645 28.1014 36.9634 38 H Isotropic = 30.1426 Anisotropy = 7.8029 XX= 28.7634 YX= 1.4026 ZX= 3.1597 XY= 1.4030 YY= 27.1443 ZY= -1.0251 XZ= 1.2752 YZ= -1.4830 ZZ= 34.5201 Eigenvalues: 25.7556 29.3276 35.3446 39 H Isotropic = 27.5989 Anisotropy = 5.1966 XX= 25.0587 YX= -1.4317 ZX= -2.4680 XY= 0.4655 YY= 30.7992 ZY= -0.2832 XZ= -1.2682 YZ= 1.7694 ZZ= 26.9388 Eigenvalues: 23.9074 27.8260 31.0633 40 H Isotropic = 27.2991 Anisotropy = 5.4477 XX= 28.4760 YX= -2.7745 ZX= -0.2134 XY= -3.7105 YY= 25.6388 ZY= -1.2180 XZ= -3.4478 YZ= -0.9343 ZZ= 27.7827 Eigenvalues: 22.7780 28.1885 30.9309 41 H Isotropic = 31.2540 Anisotropy = 22.0732 XX= 23.5066 YX= -2.4025 ZX= -0.5722 XY= -3.1502 YY= 30.9161 ZY= -9.0204 XZ= 0.1548 YZ= -10.7800 ZZ= 39.3392 Eigenvalues: 21.4244 26.3681 45.9694 42 H Isotropic = 31.2095 Anisotropy = 20.6606 XX= 30.9253 YX= -7.4894 ZX= -8.1826 XY= -7.4080 YY= 27.7805 ZY= 5.4038 XZ= -6.5647 YZ= 4.9033 ZZ= 34.9227 Eigenvalues: 21.6883 26.9569 44.9832 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 4.57D+00. 252 vectors produced by pass 1 Test12= 4.37D-18 1.00D-11 XBig12= 4.33D-01 3.39D-01. 252 vectors produced by pass 2 Test12= 4.37D-18 1.00D-11 XBig12= 3.82D-03 1.63D-02. 252 vectors produced by pass 3 Test12= 4.37D-18 1.00D-11 XBig12= 8.00D-06 4.23D-04. 252 vectors produced by pass 4 Test12= 4.37D-18 1.00D-11 XBig12= 1.05D-08 1.39D-05. 252 vectors produced by pass 5 Test12= 4.37D-18 1.00D-11 XBig12= 9.88D-12 4.79D-07. 252 vectors produced by pass 6 Test12= 4.37D-18 1.00D-11 XBig12= 8.05D-15 1.49D-08. 159 vectors produced by pass 7 Test12= 4.37D-18 1.00D-11 XBig12= 5.87D-18 3.84D-10. 14 vectors produced by pass 8 Test12= 4.37D-18 1.00D-11 XBig12= 1.50D-19 1.69D-11. InvSVY: IOpt=1 It= 1 EMax= 2.44D-15 Solved reduced A of dimension 1937 with 252 vectors. There are a total of 955076 grid points. ElSum from density= 275.9999774041 Fermi Contact (FC) contribution to K (Hz): 1 2 3 4 5 1 0.000000D+00 2 0.161290D+02 0.000000D+00 3 -0.313194D+00 0.176924D+02 0.000000D+00 4 0.136336D-01 -0.803017D+00 0.154386D+02 0.000000D+00 5 -0.598059D+00 0.193229D+01 -0.388429D+00 0.174636D+02 0.000000D+00 6 0.183363D+02 0.184942D+00 0.197214D+01 -0.614924D+00 0.122865D+02 7 0.188659D+02 0.166075D+01 0.826606D+00 -0.240896D+00 0.205789D+01 8 0.162505D+01 0.231048D+01 0.188734D+01 -0.468952D-01 -0.390367D-01 9 0.200011D+01 0.198078D+02 0.152971D+00 0.144342D+00 -0.104876D+00 10 0.283809D+01 -0.292350D+00 0.205363D+01 -0.945603D+00 0.138297D+02 11 -0.935200D+00 0.122923D+01 -0.309814D+00 0.329370D+01 -0.343230D+01 12 -0.151901D+00 0.102284D-01 -0.109355D+00 0.928726D+00 -0.582377D+00 13 0.551960D+00 -0.331481D-01 -0.106983D+00 0.134668D+00 0.169468D+01 14 0.905888D-01 0.315270D-01 0.322314D+00 0.880745D-01 0.301202D+01 15 -0.842454D-01 0.165162D+02 0.766269D+00 0.216033D+01 -0.937961D-01 16 0.215999D+02 -0.113791D+00 -0.190443D-01 0.513961D-02 0.115269D-01 17 0.584786D+01 -0.127926D+00 0.159291D+00 0.147729D+00 0.215446D+01 18 0.582654D+01 -0.657151D+00 0.845553D+00 -0.131734D+00 0.474277D+00 19 0.259179D-01 -0.581944D+00 0.147520D+02 -0.494357D+00 0.279697D+00 20 0.643323D+00 -0.468979D+00 0.147126D+02 -0.384733D+00 0.109664D+01 21 -0.243869D-01 0.125998D+00 -0.519954D+00 0.145922D+02 -0.532684D+00 22 -0.783737D-01 0.823701D+00 -0.405874D+00 0.149472D+02 -0.469144D+00 23 0.317419D+00 -0.493669D-01 0.326413D+00 -0.160285D+00 0.155593D+02 24 -0.428223D+00 0.104678D+00 -0.663515D-01 0.678578D+00 -0.737068D+00 25 -0.194674D+00 0.697403D+00 0.585543D-02 -0.200199D-02 0.218233D-01 26 0.618451D+00 0.114310D+01 -0.725413D-01 0.749094D-02 0.534103D-02 27 0.642421D+00 0.746339D+00 0.264697D+00 -0.149552D-01 0.867334D-02 28 0.274051D+00 -0.407260D-01 0.141724D-01 -0.349323D-01 0.177314D+00 29 0.123099D-01 -0.154573D-01 -0.150523D-01 0.323083D+00 0.126915D+01 30 -0.103795D-01 0.260044D-02 0.548920D-03 0.247060D-01 0.109766D+01 31 -0.709129D-02 0.231204D-02 -0.275031D-02 -0.144485D-01 0.294183D+00 32 -0.118033D-01 0.488005D-05 -0.286901D-03 0.177344D-02 0.202567D+00 33 -0.103181D-01 -0.157695D-03 0.242791D-02 -0.471086D-02 0.235274D+00 34 0.698615D-02 0.643590D-02 0.339686D-02 -0.142498D-01 0.152877D+00 35 0.134230D-01 -0.736898D-04 0.140260D-01 0.494184D-02 0.788484D-01 36 0.226729D+00 -0.429837D+00 0.128312D+01 0.277195D+00 -0.113028D-01 37 0.918427D+00 -0.448757D+00 0.294882D+00 0.125388D-01 0.304930D-01 38 0.143490D+00 -0.529502D+00 0.376462D+00 -0.113732D-01 0.129883D-01 39 -0.311098D+00 0.874008D+00 0.209771D-01 0.118056D-01 -0.118431D-01 40 -0.547485D+00 0.250948D+00 -0.555673D-02 0.133718D-01 0.358600D-02 41 0.932204D+00 -0.307984D-01 -0.904109D-04 0.501821D-02 0.408375D-01 42 0.836469D+00 -0.229276D-01 0.916987D-02 -0.286836D-02 0.327984D-01 6 7 8 9 10 6 0.000000D+00 7 0.998485D+00 0.000000D+00 8 -0.993872D-01 0.215966D+02 0.000000D+00 9 0.936970D-01 0.214592D+01 0.394584D+02 0.000000D+00 10 -0.322766D+01 -0.302261D+00 -0.616599D-02 0.154960D-01 0.000000D+00 11 0.133472D+02 0.308790D+00 -0.551099D-01 -0.599036D-01 0.135457D+02 12 0.176874D+00 0.909716D-01 -0.343636D-02 -0.127778D-02 0.182492D+02 13 0.337309D+01 0.595438D-01 -0.362602D-02 0.836908D-04 0.208246D+02 14 -0.108870D+00 0.498421D-01 0.441242D-03 -0.119609D-02 0.713491D+01 15 0.647728D+00 -0.536868D+00 0.152242D+01 -0.931146D+00 0.201512D+00 16 -0.700874D+00 0.108731D+01 0.115367D+01 0.145999D+01 -0.113945D+00 17 -0.439956D-01 0.324730D+01 0.214910D+00 0.175744D+00 0.735948D-01 18 0.985536D+00 -0.239425D+02 0.366922D+00 0.985199D+00 0.228927D+00 19 -0.415432D-01 -0.138420D-01 0.112254D+00 0.102600D+01 -0.254746D-01 20 0.161571D-01 -0.175020D-01 -0.224097D-01 0.505343D+00 0.206730D+00 21 0.291316D+00 0.878909D-02 0.129008D-01 -0.208745D-01 0.119448D+00 22 0.104366D+01 0.111336D+00 0.569840D-02 -0.385602D-01 0.187823D+00 23 -0.727414D+00 -0.609229D-01 0.135452D-01 0.114047D-01 -0.420457D+00 24 0.148602D+02 0.730739D+00 -0.224067D-01 -0.887620D-02 0.405610D+00 25 0.581131D+00 0.173774D+02 -0.103634D+00 0.756272D+00 -0.455988D-02 26 -0.238060D-01 0.735225D+00 0.197017D+02 0.545987D+00 0.180185D-02 27 -0.417049D-01 0.142039D+01 0.524726D+00 0.192456D+02 -0.240274D-02 28 -0.600665D+00 -0.186026D-01 0.139756D-01 0.117666D-01 -0.501288D+00 29 -0.354784D+00 -0.140968D-01 0.119904D-01 0.540132D-02 -0.350022D+00 30 -0.475990D-01 0.106150D-01 -0.128228D-03 -0.387572D-03 -0.580565D+00 31 -0.557755D-01 -0.158987D-02 -0.161986D-03 0.383186D-04 -0.466685D+00 32 0.488810D-02 0.605193D-02 -0.227523D-03 -0.896018D-04 -0.510568D+00 33 -0.190363D-01 0.102074D-02 0.998383D-04 0.258512D-03 -0.417101D+00 34 -0.605759D-01 -0.276866D-02 0.657827D-05 0.286146D-04 -0.336462D+00 35 -0.661862D-02 0.130395D-03 0.877741D-04 -0.119288D-04 0.106720D+01 36 -0.160704D-01 -0.407912D-02 -0.243113D-01 0.225183D+00 -0.875972D-03 37 0.974177D-01 -0.255389D-01 -0.197117D-01 0.332748D+00 -0.400354D-02 38 -0.165956D-01 -0.547355D-01 0.973322D-01 0.995137D+00 -0.222700D-02 39 0.342339D+00 0.111126D+00 -0.240949D-01 0.434869D-01 0.118971D-02 40 0.944926D+00 0.122817D+00 -0.259016D-01 -0.161544D-01 0.957309D-02 41 -0.362983D-01 0.979200D-01 0.335620D-01 0.150101D-01 0.406889D-02 42 0.777513D-02 -0.328696D+00 0.623838D-01 -0.227506D-01 0.125921D-01 11 12 13 14 15 11 0.000000D+00 12 0.307401D+00 0.000000D+00 13 -0.503049D+00 0.113472D+00 0.000000D+00 14 0.582054D+00 0.154670D+01 -0.220878D+02 0.000000D+00 15 0.178919D+00 -0.456190D-02 0.886270D-02 -0.208719D-02 0.000000D+00 16 0.982742D+00 0.131683D+00 -0.248600D-01 -0.431010D-02 0.129351D+01 17 -0.180826D-01 0.244913D+00 0.420798D-01 -0.248451D-01 0.370149D-01 18 -0.194006D-01 0.511825D-02 0.122217D+00 0.462756D-01 0.469596D+00 19 0.138630D-01 0.194330D-01 -0.117725D-02 -0.623805D-02 0.560317D+00 20 0.120869D-01 -0.125573D-01 -0.558384D-02 0.315756D-01 0.180781D+00 21 -0.531898D-01 -0.170072D-02 0.817660D-02 0.542632D-03 -0.340765D-01 22 0.361985D-01 -0.211692D-01 0.373027D-02 0.251533D-01 -0.314705D-01 23 0.303878D+00 0.470148D+00 0.877608D+00 -0.317575D-01 0.310634D-01 24 -0.593782D+00 0.287358D-01 -0.334670D-01 0.694849D-02 -0.444693D-01 25 0.222116D-02 -0.129811D-02 0.234908D-02 0.226122D-02 0.233465D+00 26 0.606765D-03 0.507218D-04 0.457805D-03 0.550955D-03 -0.296096D+00 27 0.202708D-01 -0.400310D-04 -0.180199D-03 0.454635D-03 0.209652D+00 28 0.154433D+02 0.539963D+00 0.625385D+00 -0.333181D-01 0.342161D-02 29 0.162944D+02 0.442325D+00 0.986717D-01 -0.938939D-02 0.133142D-01 30 0.336655D+00 0.148455D+02 0.222482D+00 0.555727D-01 -0.567158D-03 31 0.119584D+01 0.143786D+02 0.296093D+00 -0.379183D-01 0.933254D-03 32 0.198059D+00 0.145316D+02 0.111317D+01 0.334852D-02 -0.320185D-03 33 0.311309D+00 0.819208D+00 0.166065D+02 0.517171D+00 -0.343818D-03 34 0.101074D+01 0.356003D+00 0.159836D+02 0.541439D+00 0.719572D-03 35 -0.193206D-01 -0.143882D-02 -0.323316D+00 0.130218D+02 0.646103D-03 36 -0.305300D-02 0.742215D-03 -0.556539D-03 0.530399D-03 0.150772D+02 37 0.696915D-01 0.285277D-03 -0.463345D-03 0.194086D-02 0.144786D+02 38 0.796331D-02 -0.112634D-03 -0.302989D-03 0.335244D-03 0.148371D+02 39 0.723202D-02 0.103715D-02 0.449236D-02 0.681057D-03 0.320298D-01 40 0.259244D-01 0.299898D-02 0.803820D-02 0.633144D-02 0.284695D-01 41 0.158769D-02 0.135777D-02 0.136319D-02 -0.462665D-03 -0.293501D-02 42 -0.276144D-02 0.763002D-03 0.583916D-02 0.243100D-02 -0.150409D-01 16 17 18 19 20 16 0.000000D+00 17 -0.219011D+02 0.000000D+00 18 0.536287D+01 -0.915216D+00 0.000000D+00 19 -0.593362D-02 0.106457D+00 -0.803411D-02 0.000000D+00 20 -0.175019D-01 0.254635D-01 -0.268268D-01 -0.430054D+00 0.000000D+00 21 0.110645D-02 0.194525D+00 -0.183883D-02 0.380939D+00 0.113408D+00 22 0.160963D-02 0.173781D-01 0.294691D-01 0.139521D+00 0.766925D-01 23 -0.238331D-01 0.403372D-01 -0.121382D-01 -0.996996D-02 -0.650474D-03 24 0.802342D+00 -0.200248D-01 0.611350D-03 0.392022D-03 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0.632306D+00 26 0.927089D+00 -0.687845D+00 -0.436027D+00 0.503622D+00 0.728111D-01 27 0.418254D+00 0.430773D-01 0.658471D+00 -0.193696D+00 -0.236122D+00 28 -0.930210D-01 -0.865294D-01 -0.396122D-01 -0.112364D-01 -0.158242D-02 29 -0.126792D+00 -0.115734D+00 -0.565607D-03 0.389268D-01 0.135789D+00 30 0.303173D-02 -0.715992D-01 -0.467279D-02 0.150963D+00 0.154306D+00 31 0.121633D+00 0.244927D-01 -0.845484D-03 0.275377D-01 0.495254D-01 32 0.843382D-01 0.311529D-01 -0.113713D-01 0.599069D-01 0.430109D-01 33 0.950312D-02 -0.150053D-01 0.619010D-02 -0.149978D-02 0.539508D-02 34 0.173102D-01 0.139322D-01 0.991851D-02 -0.110034D-03 0.671273D-02 35 -0.576950D-02 0.209556D-02 -0.146185D-01 -0.934386D-02 0.390733D-01 36 0.453980D+00 -0.171553D-01 -0.187377D+00 0.447864D+00 -0.199268D+00 37 0.115483D+01 0.335534D-01 -0.123878D+00 -0.198774D+00 -0.142610D+00 38 0.297523D+00 -0.173402D+00 0.112414D-02 -0.307199D+00 -0.284632D+00 39 0.126677D+03 -0.262202D+01 0.141404D+00 0.844934D-01 0.577842D+00 40 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0.273763D-03 -0.503260D-03 0.466164D-03 37 0.178152D-02 -0.965605D-03 -0.308835D-03 0.101492D-01 -0.352823D-03 38 0.492263D-02 0.662785D-03 0.719836D-03 0.229829D-02 -0.585304D-04 39 0.150802D-01 0.162467D-02 -0.226564D-02 -0.332426D-02 0.302500D-02 40 0.449631D-01 -0.213401D-02 -0.251389D-02 -0.374727D-02 0.903255D-02 41 -0.561331D-03 -0.594071D-02 -0.213733D-02 -0.573421D-03 -0.915684D-03 42 0.276484D-03 0.542544D-02 -0.189370D-02 -0.273376D-02 0.512453D-02 36 37 38 39 40 36 0.000000D+00 37 -0.124018D+02 0.000000D+00 38 -0.110702D+02 -0.124624D+02 0.000000D+00 39 0.143627D-01 -0.478581D-01 0.124611D-01 0.000000D+00 40 -0.162583D+00 -0.316028D-01 -0.232561D-01 -0.980061D+01 0.000000D+00 41 -0.571989D-02 -0.159169D-01 0.133295D-01 0.541202D+00 0.235207D+01 42 0.722257D-01 0.259021D-01 -0.414441D-01 -0.173863D-01 0.100420D+00 41 42 41 0.000000D+00 42 0.150657D-01 0.000000D+00 Spin-dipolar (SD) contribution to K (Hz): 1 2 3 4 5 1 0.000000D+00 2 0.583316D+00 0.000000D+00 3 -0.553296D-02 0.516250D+00 0.000000D+00 4 -0.833379D-02 -0.144612D-02 0.540146D+00 0.000000D+00 5 0.919101D-02 -0.623253D-02 -0.379516D-01 0.432362D+00 0.000000D+00 6 0.484619D+00 -0.336872D-01 -0.553852D-02 -0.234085D-01 0.605694D+00 7 0.576462D+00 -0.235044D-01 0.580819D-02 -0.285720D-02 0.513961D-03 8 -0.283539D-01 0.180503D-01 -0.426196D-01 -0.160418D-02 0.195508D-02 9 -0.203781D-01 0.369176D+00 -0.136727D-01 -0.676866D-02 -0.400094D-02 10 0.135644D-01 -0.188390D-02 0.170714D-01 0.434514D-01 0.516577D+00 11 0.357968D-01 0.188433D-01 -0.244474D-02 0.406276D-02 -0.358242D-01 12 0.206334D-02 -0.210141D-02 0.688100D-04 -0.257699D-02 -0.138185D-01 13 -0.347152D-02 -0.755811D-03 -0.214574D-02 -0.229092D-02 -0.215331D-01 14 -0.926655D-03 -0.125928D-04 0.216784D-02 0.109945D-02 0.354394D-01 15 -0.175492D-01 0.505961D+00 -0.263958D-01 0.132914D-01 -0.105733D-02 16 0.494175D+00 -0.117330D-01 -0.371525D-02 -0.117774D-02 -0.369556D-02 17 0.171787D-01 -0.121851D-01 -0.110791D-01 -0.336303D-02 -0.177284D-01 18 0.506092D-01 -0.844145D-02 0.306909D-02 -0.616520D-03 0.135833D-01 19 -0.223668D-02 0.778621D-02 -0.246254D-01 0.584863D-02 -0.563778D-02 20 0.367417D-02 0.605347D-02 -0.228012D-01 0.846137D-02 -0.767410D-03 21 -0.243051D-02 -0.251759D-02 0.124988D-01 -0.262945D-01 0.120880D-01 22 -0.171632D-02 0.448146D-02 0.718510D-02 -0.210442D-01 0.155231D-01 23 -0.467789D-02 -0.309696D-02 -0.585050D-02 0.564511D-02 -0.257667D-01 24 0.621245D-02 -0.610652D-02 -0.140944D-02 -0.501986D-02 0.951639D-02 25 0.345303D-02 -0.205700D-02 -0.383625D-03 -0.157851D-02 0.669506D-02 26 -0.504185D-02 0.171269D-02 0.507028D-03 -0.542230D-03 0.379835D-03 27 -0.557391D-02 0.969859D-02 -0.221993D-02 -0.203386D-02 -0.156123D-02 28 -0.171963D-02 0.130077D-02 -0.178404D-02 0.455782D-02 -0.700778D-02 29 0.973275D-03 0.943391D-03 -0.715916D-03 0.760907D-03 -0.758242D-02 30 0.184447D-02 -0.746581D-03 0.704990D-03 -0.126130D-02 0.382661D-02 31 0.120603D-02 -0.963628D-03 0.341005D-02 -0.597536D-02 -0.372025D-03 32 0.326330D-02 -0.173411D-02 0.705890D-03 -0.358556D-02 -0.501920D-02 33 -0.276742D-03 -0.580143D-03 -0.988317D-03 0.153343D-02 -0.592738D-02 34 0.830417D-04 -0.363827D-03 0.373301D-03 -0.139249D-02 -0.262474D-02 35 0.397496D-03 -0.100322D-03 0.414046D-04 0.341060D-03 0.133673D-02 36 -0.579700D-02 0.881827D-02 0.720600D-04 0.106711D-02 -0.104812D-02 37 0.209887D-02 0.969070D-02 -0.616007D-02 0.532258D-02 -0.172017D-02 38 -0.264892D-02 0.128449D-01 -0.572278D-02 0.199071D-02 -0.233228D-02 39 0.680535D-02 0.450378D-02 -0.946065D-03 -0.499846D-03 -0.135296D-02 40 0.946458D-02 -0.362032D-02 -0.340021D-03 -0.561594D-03 -0.818105D-03 41 0.687541D-02 -0.247536D-02 -0.878869D-03 -0.109771D-02 0.114276D-02 42 0.640442D-02 -0.274128D-02 0.247580D-02 -0.507872D-03 0.196706D-02 6 7 8 9 10 6 0.000000D+00 7 -0.237050D-01 0.000000D+00 8 -0.856242D-02 0.424498D+00 0.000000D+00 9 -0.129173D-01 -0.167459D-01 0.195691D+01 0.000000D+00 10 -0.366153D-01 -0.545047D-02 -0.117553D-02 -0.122032D-02 0.000000D+00 11 0.447497D+00 -0.837944D-03 0.948542D-03 0.675137D-02 0.576290D+00 12 -0.119437D-01 -0.148894D-02 0.813745D-03 -0.340200D-03 0.471504D+00 13 0.234273D-02 0.234711D-03 0.837167D-03 0.336979D-03 0.508105D+00 14 -0.165434D-01 -0.118655D-02 -0.478662D-03 -0.220944D-03 -0.231770D-02 15 0.888417D-02 -0.627224D-02 0.770062D-01 -0.992455D-01 0.694229D-03 16 -0.231836D-01 -0.253871D-01 -0.216692D-02 0.258218D-03 -0.462083D-02 17 -0.911497D-02 0.590571D-01 -0.544709D-02 -0.263622D-02 -0.357206D-02 18 0.252648D-01 0.173394D+01 -0.597996D-01 -0.596563D-01 -0.696092D-03 19 -0.157888D-02 0.266643D-02 -0.369578D-02 0.792591D-02 0.499186D-02 20 -0.325094D-02 -0.949217D-03 -0.782249D-02 0.522972D-02 0.328237D-02 21 -0.307526D-02 -0.152878D-02 0.131833D-01 -0.132581D-01 -0.767333D-03 22 0.197775D-02 -0.327225D-03 0.159066D-02 -0.306718D-02 0.298672D-02 23 0.155650D-01 0.498883D-02 -0.716490D-03 -0.228382D-03 0.173728D-02 24 -0.303694D-01 -0.384790D-02 -0.838068D-02 0.438485D-02 -0.719654D-02 25 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0.225358D+00 0.270434D-01 -0.438454D-02 -0.303906D-02 40 -0.132228D+00 0.210641D+00 0.511247D-01 0.458225D-03 -0.283211D-02 41 0.571471D-02 -0.582065D-01 0.223481D-02 0.288745D-02 -0.315450D-02 42 -0.323119D-01 -0.111517D-01 -0.787787D-01 0.144496D-02 0.752378D-02 21 22 23 24 25 21 0.000000D+00 22 0.332669D+00 0.000000D+00 23 0.292336D-01 0.777370D-01 0.000000D+00 24 0.354754D-01 -0.509340D-03 0.907774D-01 0.000000D+00 25 -0.284104D-02 -0.428049D-02 0.128043D-01 0.579499D-01 0.000000D+00 26 0.136692D-01 0.288950D-02 0.909776D-03 -0.545717D-01 0.990586D-01 27 0.850445D-02 -0.187064D-02 -0.121438D-01 -0.352338D-01 0.506345D-01 28 0.162125D-02 0.508317D-02 0.389128D-01 0.551448D-01 -0.413249D-02 29 -0.546014D-02 -0.831545D-03 -0.329405D-01 0.142158D+00 0.731351D-02 30 -0.243534D-02 -0.646072D-02 0.180281D-01 -0.170746D-01 -0.184287D-02 31 0.758770D-02 0.687067D-02 0.379611D-02 -0.150159D-01 -0.177965D-02 32 -0.785982D-02 -0.434035D-02 0.143079D-03 -0.770887D-01 -0.149390D-02 33 0.168561D-02 0.744551D-03 0.197375D-01 0.140522D-02 0.788670D-03 34 -0.343371D-02 0.390777D-02 0.121510D-01 0.345085D-02 0.248870D-02 35 0.156266D-02 0.194613D-02 0.122095D-01 -0.179482D-02 -0.235450D-03 36 0.967135D-03 0.360045D-02 -0.579367D-02 0.101891D-01 -0.122730D-01 37 0.504499D-02 0.978012D-02 -0.450466D-02 -0.205265D-02 -0.705549D-02 38 0.917069D-02 0.551773D-02 -0.294085D-03 0.556940D-02 -0.229216D-02 39 0.174048D-03 -0.346840D-02 0.877063D-03 0.135896D-02 0.270417D-01 40 -0.228607D-02 -0.472888D-02 -0.706710D-02 0.222405D-01 -0.134184D-01 41 -0.812776D-02 -0.696213D-02 -0.180193D-01 -0.847003D-02 0.561982D-02 42 0.133665D-02 0.525807D-03 0.243181D-02 0.722942D-03 0.730526D-01 26 27 28 29 30 26 0.000000D+00 27 -0.188996D+00 0.000000D+00 28 -0.539335D-02 -0.115010D-02 0.000000D+00 29 -0.369391D-02 0.680805D-03 0.341227D+00 0.000000D+00 30 -0.112010D-02 -0.142450D-02 -0.109512D-02 0.362169D-01 0.000000D+00 31 0.633019D-04 -0.156363D-02 0.142862D-01 -0.775472D-02 0.329473D+00 32 -0.128046D-02 -0.149710D-02 -0.535443D-02 0.351785D-01 0.333476D+00 33 -0.185212D-03 -0.160726D-02 0.338434D-01 -0.130295D-01 -0.463850D-02 34 0.309934D-03 -0.110243D-02 -0.299416D-02 -0.205797D-02 0.464983D-02 35 -0.504840D-03 -0.633296D-04 -0.141986D-03 -0.133143D-01 -0.204177D-01 36 0.418778D-02 -0.308468D-01 -0.117762D-02 -0.213924D-03 0.447025D-03 37 -0.100265D-01 0.402326D-01 -0.749185D-03 0.967442D-03 -0.182161D-03 38 0.190518D-01 -0.752466D-02 -0.109062D-02 -0.826847D-04 0.718300D-04 39 -0.497387D-02 -0.322079D-02 -0.251861D-01 -0.824835D-02 0.187448D-02 40 -0.187827D-01 -0.180078D-01 -0.241828D-02 -0.660035D-02 0.173908D-03 41 -0.833495D-03 -0.454896D-02 0.131386D-01 -0.138302D-02 0.417519D-03 42 0.346422D-01 -0.277518D-01 -0.740217D-03 0.346125D-02 -0.435236D-03 31 32 33 34 35 31 0.000000D+00 32 0.324516D+00 0.000000D+00 33 -0.458643D-02 0.189140D-01 0.000000D+00 34 0.324510D-01 -0.352576D-02 0.403135D+00 0.000000D+00 35 -0.402903D-02 -0.102831D-01 0.642339D-01 0.559543D-01 0.000000D+00 36 0.219029D-03 0.125516D-02 -0.148350D-02 -0.491150D-03 0.274160D-03 37 0.610018D-03 -0.127780D-02 -0.147418D-02 -0.159311D-04 0.257207D-03 38 0.896042D-04 -0.387600D-03 -0.161420D-02 -0.136010D-02 -0.195424D-04 39 0.469765D-03 -0.134328D-02 -0.179195D-02 -0.276158D-02 -0.427680D-03 40 0.315726D-05 0.272584D-02 -0.213536D-02 -0.171223D-02 -0.365340D-03 41 -0.251558D-03 -0.149428D-02 0.936878D-02 0.163564D-04 0.147890D-02 42 -0.577892D-03 -0.138853D-02 -0.238940D-03 0.815547D-03 0.121633D-04 36 37 38 39 40 36 0.000000D+00 37 0.346446D+00 0.000000D+00 38 0.323952D+00 0.335606D+00 0.000000D+00 39 0.246874D-03 -0.652769D-02 -0.127751D-01 0.000000D+00 40 -0.132943D-01 -0.573137D-02 0.159198D-01 0.418099D+00 0.000000D+00 41 0.422957D-02 0.388301D-02 0.286405D-01 0.193408D-01 0.105735D+00 42 0.210851D-01 -0.714143D-02 -0.756377D-02 -0.551114D-02 -0.548402D-01 41 42 41 0.000000D+00 42 -0.296394D-02 0.000000D+00 Paramagnetic spin-orbit (PSO) contribution to K (Hz): 1 2 3 4 5 1 0.000000D+00 2 -0.360375D+00 0.000000D+00 3 -0.535558D-01 -0.349055D+00 0.000000D+00 4 -0.280788D-01 -0.577363D-01 -0.180929D+00 0.000000D+00 5 -0.458731D-01 -0.901465D-01 -0.113753D+00 -0.407749D+00 0.000000D+00 6 -0.448128D+00 -0.930453D-01 -0.892269D-01 -0.129248D+00 -0.918530D-01 7 -0.514343D+00 -0.166662D+00 0.110540D-01 0.264895D-02 -0.166489D-02 8 -0.118503D+00 -0.170378D+00 0.324453D-01 0.166445D-02 0.157769D-02 9 -0.128137D+00 -0.897515D+00 -0.126785D+00 -0.259997D-01 -0.955954D-02 10 -0.646449D-02 0.237905D-02 0.284369D-02 -0.304471D-01 0.121621D+00 11 -0.502220D-01 0.333566D-02 0.128321D-01 0.792346D-02 -0.782531D-01 12 0.491852D-02 0.322920D-02 0.769229D-02 -0.341074D-01 -0.511135D-01 13 0.471660D-02 0.831401D-02 0.738201D-02 -0.205379D-02 -0.138168D+00 14 0.998286D-02 0.116444D-01 0.131008D-01 0.124642D-01 -0.908741D-01 15 -0.691841D-01 -0.329887D+00 -0.115621D+00 -0.421998D-02 0.162474D-02 16 -0.566922D+00 -0.759328D-01 -0.147743D-01 0.701320D-02 -0.207603D-01 17 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0.224503D-01 0.382910D-01 34 0.163726D-01 0.125414D-01 0.275760D-01 0.388979D-01 0.748148D-02 35 0.177764D-01 0.185300D-01 0.206673D-01 0.371196D-01 0.419131D-01 36 0.943386D-02 0.105116D-01 0.152716D-01 0.190785D-01 0.190332D-01 37 0.212909D-01 -0.282232D-01 0.227376D-01 0.250081D-01 0.189764D-01 38 0.351407D-01 0.336393D-01 0.760284D-02 0.220135D-01 0.188972D-01 39 0.265535D-01 0.354446D-01 -0.813239D-01 -0.208444D-01 0.102616D-01 40 0.259299D-01 0.253339D-01 0.114387D-01 0.220348D-01 0.224218D-01 41 0.334802D-01 0.348890D-01 -0.438849D-02 0.282229D-01 0.240084D-01 42 -0.264982D-01 0.287135D-01 0.190105D-01 0.799828D-02 0.133794D-01 31 32 33 34 35 31 0.000000D+00 32 0.551322D-01 0.000000D+00 33 0.319502D-01 0.422665D-01 0.000000D+00 34 -0.470985D-01 0.310987D-01 0.412332D-01 0.000000D+00 35 0.334042D-01 0.491219D-01 0.160648D-01 0.194580D-01 0.000000D+00 36 0.185220D-01 0.138838D-01 0.121951D-01 0.170875D-01 0.169102D-01 37 0.133690D-01 0.121791D-01 0.120131D-01 0.125569D-01 0.163702D-01 38 0.147116D-01 0.156030D-01 -0.149698D-02 0.758459D-02 0.122646D-01 39 0.201322D-01 0.952883D-02 -0.148715D-01 0.153803D-01 0.952542D-02 40 0.240501D-01 0.202642D-01 0.110796D-01 0.215394D-01 0.191992D-01 41 0.250527D-01 0.277986D-01 -0.969922D-02 0.162109D-01 0.113377D-01 42 0.188210D-01 0.820302D-02 0.176084D-01 0.205728D-01 0.177970D-01 36 37 38 39 40 36 0.000000D+00 37 0.537326D-01 0.000000D+00 38 0.490827D-01 0.545347D-01 0.000000D+00 39 0.126189D-01 0.365696D-01 0.209880D-01 0.000000D+00 40 -0.819665D-01 0.142361D-01 -0.658783D-01 0.264697D-01 0.000000D+00 41 0.135836D-01 0.279203D-01 -0.142693D-01 0.154190D-01 -0.116015D-02 42 0.109683D-01 0.288345D-01 0.354654D-01 0.316341D-01 0.450578D-01 41 42 41 0.000000D+00 42 0.363502D-01 0.000000D+00 Paramagnetic spin-orbit (PSO) contribution to J (Hz): 1 2 3 4 5 1 0.000000D+00 2 -0.711209D+00 0.000000D+00 3 -0.105694D+00 -0.688868D+00 0.000000D+00 4 -0.554142D-01 -0.113944D+00 -0.357069D+00 0.000000D+00 5 -0.905317D-01 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-0.841727D-03 0.441987D-03 -0.808718D+00 13 0.135319D-01 0.209065D-01 0.279120D-01 0.273391D-01 -0.107802D+01 14 -0.421245D-01 -0.983353D-02 -0.123849D-01 -0.142874D-01 0.938649D-01 15 0.165261D-01 -0.459525D-01 0.799994D-01 -0.215662D+00 0.288536D-01 16 -0.208586D+00 -0.952475D-01 0.135753D-01 0.358079D-02 -0.293727D-02 17 0.322673D-01 0.436637D-01 -0.101020D-01 -0.251368D-01 0.404035D-02 18 0.353309D-01 -0.137100D+01 0.746972D+00 0.109057D-01 -0.217971D-01 19 -0.802323D-01 0.168081D+00 0.253522D+00 0.155202D+00 0.417241D-01 20 0.978889D-01 0.165421D+00 0.163483D+00 -0.349979D+00 0.154572D+00 21 -0.262263D+00 -0.144526D-01 -0.830740D-01 -0.298950D+00 -0.119845D+00 22 0.151100D+00 0.195898D+00 0.188926D+00 0.124583D+00 -0.697408D-01 23 -0.154508D+00 0.102851D+00 0.147731D+00 0.106495D+00 -0.730143D-01 24 0.380383D+00 -0.467656D+00 -0.492438D+00 -0.439615D+00 -0.298054D+00 25 -0.521060D+00 -0.162398D+00 -0.216305D+00 0.684548D-01 -0.189690D-01 26 0.482781D-01 -0.147967D+00 0.514477D-01 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0.180660D+00 41 0.264857D+00 0.237179D+00 0.251231D+00 0.264442D+00 0.164566D+00 42 0.205646D+00 0.505214D+00 -0.123305D+00 0.176739D+00 0.164215D+00 11 12 13 14 15 11 0.000000D+00 12 -0.157211D+00 0.000000D+00 13 -0.271471D+00 -0.177721D+00 0.000000D+00 14 0.209557D-01 0.758033D-01 -0.138596D+01 0.000000D+00 15 0.225797D-01 0.323891D-01 0.240465D-01 -0.146671D-01 0.000000D+00 16 -0.115629D+00 0.278719D-01 0.865670D-03 -0.568143D-02 -0.134199D+00 17 -0.130973D-02 -0.145040D-01 0.130302D-01 0.217531D-03 0.775273D-02 18 -0.280631D-02 -0.125651D-01 -0.142243D-01 0.602330D-02 -0.618851D-01 19 0.107204D+00 0.130089D+00 -0.649965D-02 -0.412197D-01 -0.290682D+00 20 0.222571D+00 0.107467D+00 0.131654D+00 -0.750444D-01 -0.153232D+00 21 0.705950D-01 -0.274124D+00 0.758849D-01 -0.716712D-01 0.145621D+00 22 0.221801D+00 -0.317563D-01 -0.886109D-01 -0.278552D-01 0.166209D+00 23 -0.201903D+00 0.202468D+00 -0.351389D+00 -0.179693D-02 -0.268221D-01 24 -0.944581D-01 -0.404471D+00 0.159193D+00 -0.808912D-01 0.133645D+00 25 -0.344314D+00 -0.528025D-01 0.630027D-01 -0.129887D-01 0.243863D+00 26 0.867413D-01 0.282248D-01 0.126690D+00 -0.516073D-01 0.209441D+00 27 0.162389D+00 0.365701D-01 0.122994D+00 -0.623900D-01 -0.372557D-01 28 0.700458D+00 0.240470D+00 -0.349319D+00 0.331493D-01 0.111285D+00 29 0.673927D+00 -0.128680D+00 0.453097D-01 0.104975D-01 0.172217D+00 30 -0.981363D-01 0.116745D+01 -0.136057D+00 0.143048D+00 0.154614D+00 31 0.242922D+00 0.125118D+01 -0.185326D+00 -0.562032D-01 0.124229D+00 32 -0.197707D+00 0.120054D+01 0.238202D+00 -0.117691D+00 0.990044D-01 33 -0.195110D+00 0.263287D+00 0.108319D+00 -0.540743D+00 0.553999D-01 34 0.195013D+00 -0.891486D-01 0.178830D+00 -0.573219D+00 0.992204D-01 35 0.263329D+00 0.336726D+00 0.585274D+00 -0.111171D+02 0.126219D+00 36 0.134061D+00 0.140190D+00 0.125452D+00 -0.620413D-01 0.987223D+00 37 0.186117D+00 0.123018D+00 0.114371D+00 -0.627292D-01 0.116953D+01 38 0.106955D+00 0.126827D+00 0.519706D-01 -0.441376D-01 0.101476D+01 39 -0.356778D+00 0.101208D+00 -0.167426D-01 0.986741D-03 0.156264D+00 40 0.130588D+00 0.183112D+00 0.135593D+00 -0.682240D-01 -0.423629D+00 41 0.142860D+00 0.207869D+00 0.581966D-01 -0.429743D-01 0.937958D-01 42 0.123925D+00 0.115975D+00 0.144664D+00 -0.569845D-01 0.224655D+00 16 17 18 19 20 16 0.000000D+00 17 -0.156598D+01 0.000000D+00 18 0.118279D-01 -0.270278D-01 0.000000D+00 19 -0.129615D+00 0.277524D+00 -0.866457D-01 0.000000D+00 20 0.182737D+00 -0.669036D-01 -0.904365D-01 0.120651D+01 0.000000D+00 21 0.162309D+00 -0.873357D-01 -0.590930D-01 0.161064D+01 -0.284318D+00 22 0.163601D+00 -0.980335D-02 -0.102388D+00 -0.436841D+00 -0.315135D-01 23 -0.278308D+00 0.529327D+00 -0.739253D-01 -0.243953D+01 0.737216D+00 24 0.108050D+00 -0.123889D+00 0.423566D-01 0.739908D+00 0.280704D+00 25 -0.508510D-01 -0.797347D-01 -0.378450D+00 0.952113D+00 0.967937D+00 26 0.225972D+00 -0.118077D+00 -0.513344D-01 0.107976D+01 0.655741D+00 27 0.221367D+00 -0.112675D+00 -0.107547D+00 0.851904D+00 -0.156212D+01 28 -0.408226D+00 0.203879D+00 -0.221588D-01 0.151925D+00 0.893998D+00 29 -0.219045D-01 -0.756113D-01 -0.245491D-02 0.872561D+00 0.910318D+00 30 0.122069D+00 -0.705202D-01 -0.508586D-01 0.755078D+00 0.705680D+00 31 0.148256D+00 -0.609618D-01 -0.697419D-01 0.377430D+00 0.256028D+00 32 0.846709D-01 -0.668180D-01 -0.170743D-01 0.570483D+00 0.211981D+00 33 -0.893948D-01 0.176338D+00 -0.433960D-01 -0.408309D+00 0.494045D+00 34 0.107415D+00 0.448557D-03 -0.715972D-01 -0.112658D+00 0.336922D+00 35 0.104831D+00 -0.258087D-01 -0.646490D-01 0.407192D+00 0.632513D+00 36 -0.301794D+00 -0.112078D-01 0.307143D+00 0.793593D+00 0.860769D+00 37 0.137173D+00 -0.675115D-01 -0.553803D-01 -0.412726D+00 -0.160643D+01 38 -0.380903D+00 0.274009D+00 -0.254751D-01 -0.223108D+01 0.122744D+00 39 0.284900D-01 -0.552972D+00 0.605603D-01 0.665056D+00 0.112624D+01 40 -0.542157D-01 -0.508822D+00 0.251531D+00 -0.445682D-01 0.735527D+00 41 0.503384D+00 -0.110036D+02 -0.737665D-01 0.354290D+00 0.107817D+01 42 0.378730D+00 -0.126308D+00 -0.108099D+02 0.105384D+01 0.931073D+00 21 22 23 24 25 21 0.000000D+00 22 0.146598D+01 0.000000D+00 23 0.152773D+01 -0.363475D+00 0.000000D+00 24 -0.258691D+01 0.722525D+00 0.138777D+01 0.000000D+00 25 0.895479D-01 0.835900D+00 0.552895D+00 -0.220938D+01 0.000000D+00 26 -0.297878D-02 0.765704D+00 0.890048D+00 -0.505804D+00 0.905222D-01 27 -0.966268D+00 0.413732D+00 0.757538D+00 -0.272335D+00 0.121106D+01 28 0.958612D+00 0.805091D+00 -0.167436D+01 0.142143D+01 -0.525596D+00 29 0.432939D+00 0.104795D+01 0.119668D+01 -0.864326D+00 -0.178491D+01 30 0.434186D+00 0.703261D+00 0.116307D+01 -0.551446D-01 -0.115380D+00 31 -0.129346D+01 -0.854789D+00 0.619455D+00 -0.117292D+00 0.344167D+00 32 -0.203706D+01 0.192189D+00 0.104788D+01 -0.355485D+01 -0.795764D+00 33 0.697144D+00 -0.116110D+00 -0.273986D+01 0.836786D+00 0.237328D+00 34 0.808039D-02 -0.101419D+01 -0.662181D+00 0.700489D+00 0.513210D+00 35 0.800630D+00 0.484487D+00 0.571756D+00 0.105096D+01 0.465954D+00 36 0.776895D+00 0.932038D+00 0.471857D+00 0.631071D+00 0.813991D+00 37 0.398267D+00 0.468858D+00 0.394959D+00 0.695977D+00 0.116650D+01 38 0.765158D+00 0.375384D+00 -0.695054D+00 0.806510D+00 0.103931D+01 39 0.815703D+00 0.867421D+00 -0.329079D+00 0.484314D+00 -0.121631D+01 40 0.877518D+00 0.844413D+00 0.462655D+00 0.108221D+01 0.595080D+00 41 0.120944D+01 0.833626D+00 0.530864D+00 0.152226D+01 0.993133D+00 42 0.667729D+00 0.916242D+00 0.961847D+00 0.632948D+00 0.124974D+00 26 27 28 29 30 26 0.000000D+00 27 0.208276D+00 0.000000D+00 28 0.681506D+00 0.851392D+00 0.000000D+00 29 0.115298D+00 0.607834D+00 0.146556D+01 0.000000D+00 30 0.257861D+00 0.442220D+00 0.638521D+00 -0.101260D+01 0.000000D+00 31 0.315314D+00 0.150422D+00 0.126702D+01 0.102751D+01 0.183172D+01 32 -0.346066D+00 -0.234912D+00 0.105293D+01 -0.903702D+00 0.174058D+01 33 0.552403D+00 0.532844D+00 -0.206019D+01 0.700449D+00 0.119468D+01 34 0.510823D+00 0.391291D+00 0.860371D+00 0.121361D+01 0.233422D+00 35 0.554622D+00 0.578136D+00 0.644817D+00 0.115813D+01 0.130769D+01 36 0.294336D+00 0.327961D+00 0.476473D+00 0.595248D+00 0.593834D+00 37 0.664276D+00 -0.880564D+00 0.709412D+00 0.780253D+00 0.592064D+00 38 0.109639D+01 0.104954D+01 0.237208D+00 0.686821D+00 0.589592D+00 39 0.828469D+00 0.110587D+01 -0.253730D+01 -0.650345D+00 0.320161D+00 40 0.809013D+00 0.790416D+00 0.356888D+00 0.687486D+00 0.699558D+00 41 0.104458D+01 0.108853D+01 -0.136921D+00 0.880553D+00 0.749060D+00 42 -0.826744D+00 0.895860D+00 0.593128D+00 0.249546D+00 0.417437D+00 31 32 33 34 35 31 0.000000D+00 32 0.172012D+01 0.000000D+00 33 0.996846D+00 0.131871D+01 0.000000D+00 34 -0.146947D+01 0.970279D+00 0.128648D+01 0.000000D+00 35 0.104221D+01 0.153260D+01 0.501221D+00 0.607089D+00 0.000000D+00 36 0.577886D+00 0.433175D+00 0.380486D+00 0.533128D+00 0.527597D+00 37 0.417113D+00 0.379986D+00 0.374809D+00 0.391775D+00 0.510749D+00 38 0.459000D+00 0.486811D+00 -0.467058D-01 0.236639D+00 0.382654D+00 39 0.628124D+00 0.297299D+00 -0.463990D+00 0.479866D+00 0.297193D+00 40 0.750361D+00 0.632242D+00 0.345683D+00 0.672029D+00 0.599014D+00 41 0.781643D+00 0.867316D+00 -0.302615D+00 0.505780D+00 0.353737D+00 42 0.587214D+00 0.255934D+00 0.549383D+00 0.641869D+00 0.555267D+00 36 37 38 39 40 36 0.000000D+00 37 0.167645D+01 0.000000D+00 38 0.153138D+01 0.170148D+01 0.000000D+00 39 0.393710D+00 0.114097D+01 0.654825D+00 0.000000D+00 40 -0.255735D+01 0.444166D+00 -0.205540D+01 0.825853D+00 0.000000D+00 41 0.423809D+00 0.871113D+00 -0.445200D+00 0.481073D+00 -0.361967D-01 42 0.342210D+00 0.899636D+00 0.110652D+01 0.986984D+00 0.140580D+01 41 42 41 0.000000D+00 42 0.113413D+01 0.000000D+00 Diamagnetic spin-orbit (DSO) contribution to K (Hz): 1 2 3 4 5 1 0.000000D+00 2 0.219270D+00 0.000000D+00 3 0.543037D-01 0.178102D+00 0.000000D+00 4 0.319224D-01 0.456625D-01 0.141775D+00 0.000000D+00 5 0.645567D-01 0.575678D-01 0.648094D-01 0.168436D+00 0.000000D+00 6 0.219536D+00 0.846653D-01 0.518643D-01 0.543946D-01 0.196522D+00 7 0.209292D+00 0.684529D-01 -0.995195D-02 -0.617831D-02 -0.134730D-02 8 0.615754D-01 0.390817D-01 -0.150162D-01 -0.219764D-02 -0.443957D-02 9 0.686277D-01 0.182099D+00 0.450660D-01 0.284801D-01 0.111469D-01 10 0.376489D-02 -0.287157D-02 -0.716367D-02 0.261647D-01 0.191333D+00 11 0.387549D-01 -0.659479D-02 -0.158631D-01 -0.185704D-01 0.711504D-01 12 -0.677477D-02 -0.524745D-02 -0.988386D-02 0.249875D-01 0.364060D-01 13 -0.503139D-02 -0.869026D-02 -0.612700D-02 0.620645D-02 0.499723D-01 14 -0.114142D-01 -0.156741D-01 -0.186282D-01 -0.191566D-01 -0.169408D-01 15 0.531436D-01 0.160781D+00 0.390296D-01 -0.163097D-01 -0.551507D-02 16 0.199726D+00 0.562100D-01 0.975489D-02 -0.930016D-02 0.249742D-01 17 0.545427D-01 0.417497D-01 0.336224D-01 0.957501D-02 0.535283D-01 18 0.477197D-01 0.168097D-01 -0.227575D-01 -0.245537D-01 -0.213797D-01 19 0.301353D-01 0.450352D-01 0.153812D+00 0.182284D-01 0.462945D-01 20 -0.230637D-01 0.375522D-01 0.144424D+00 0.785693D-02 -0.289009D-01 21 0.124081D-01 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-0.185454D-01 0.212668D-02 -0.893341D-02 -0.146243D-01 39 -0.242594D-01 -0.111378D-01 0.178829D-01 -0.187705D-01 -0.115509D-01 40 -0.291647D-01 -0.243888D-01 -0.136819D-01 -0.261970D-01 -0.233276D-01 41 -0.301642D-01 -0.332926D-01 0.112214D-01 -0.197168D-01 -0.138697D-01 42 -0.226264D-01 -0.965424D-02 -0.209570D-01 -0.246609D-01 -0.213539D-01 36 37 38 39 40 36 0.000000D+00 37 -0.556874D-01 0.000000D+00 38 -0.512860D-01 -0.561549D-01 0.000000D+00 39 -0.164868D-01 -0.458118D-01 -0.275245D-01 0.000000D+00 40 0.988166D-01 -0.189107D-01 0.794334D-01 -0.282210D-01 0.000000D+00 41 -0.169412D-01 -0.344657D-01 0.161443D-01 -0.153793D-01 0.586310D-02 42 -0.141723D-01 -0.353489D-01 -0.430967D-01 -0.380323D-01 -0.547728D-01 41 42 41 0.000000D+00 42 -0.438856D-01 0.000000D+00 Diamagnetic spin-orbit (DSO) contribution to J (Hz): 1 2 3 4 5 1 0.000000D+00 2 0.432734D+00 0.000000D+00 3 0.107170D+00 0.351490D+00 0.000000D+00 4 0.629997D-01 0.901161D-01 0.279797D+00 0.000000D+00 5 0.127404D+00 0.113612D+00 0.127903D+00 0.332412D+00 0.000000D+00 6 0.433260D+00 0.167089D+00 0.102356D+00 0.107349D+00 0.387841D+00 7 0.413042D+00 0.135093D+00 -0.196404D-01 -0.121930D-01 -0.265894D-02 8 0.121521D+00 0.771287D-01 -0.296348D-01 -0.433710D-02 -0.876160D-02 9 0.135439D+00 0.359376D+00 0.889389D-01 0.562061D-01 0.219987D-01 10 0.743010D-02 -0.566711D-02 -0.141377D-01 0.516367D-01 0.377601D+00 11 0.764837D-01 -0.130150D-01 -0.313062D-01 -0.366491D-01 0.140417D+00 12 -0.133702D-01 -0.103560D-01 -0.195060D-01 0.493134D-01 0.718481D-01 13 -0.992958D-02 -0.171505D-01 -0.120918D-01 0.122486D-01 0.986216D-01 14 0.121468D-01 0.166801D-01 0.198238D-01 0.203861D-01 0.180281D-01 15 0.104880D+00 0.317305D+00 0.770260D-01 -0.321877D-01 -0.108841D-01 16 0.394164D+00 0.110932D+00 0.192515D-01 -0.183541D-01 0.492872D-01 17 -0.580433D-01 -0.444292D-01 -0.357803D-01 -0.101895D-01 -0.569638D-01 18 -0.507823D-01 -0.178885D-01 0.242181D-01 0.261296D-01 0.227518D-01 19 0.236469D+00 0.353387D+00 0.120695D+01 0.143037D+00 0.363269D+00 20 -0.180979D+00 0.294668D+00 0.113328D+01 0.616525D-01 -0.226783D+00 21 0.973648D-01 0.233909D+00 0.104283D+00 0.116437D+01 0.230584D+00 22 -0.185601D+00 -0.197118D+00 0.615605D-01 0.106607D+01 0.133214D+00 23 0.454679D+00 0.298427D+00 0.425185D+00 0.220552D+00 0.165092D+01 24 0.538264D+00 0.445927D+00 0.196757D+00 0.435461D+00 0.417936D+00 25 0.359964D+00 -0.193318D+00 -0.222574D+00 -0.123464D+00 -0.639961D-01 26 -0.267527D+00 -0.327276D+00 -0.245812D+00 -0.141672D+00 -0.174406D+00 27 -0.247408D+00 0.382518D-01 0.203631D+00 0.846268D-01 -0.949426D-01 28 0.283465D+00 -0.793157D-01 -0.121710D+00 -0.225476D+00 0.195241D+00 29 0.408984D-01 -0.157341D+00 -0.233692D+00 -0.256076D+00 -0.301335D+00 30 -0.139010D+00 -0.154797D+00 -0.209683D+00 -0.203749D+00 -0.261275D+00 31 -0.136711D+00 -0.725409D-01 -0.580857D-01 0.275653D+00 0.189259D+00 32 0.779837D-01 0.746383D-01 0.106641D-02 0.253543D+00 0.274225D+00 33 0.499626D-01 -0.252280D-01 -0.476867D-02 -0.204146D-01 0.385146D+00 34 -0.128161D+00 -0.880179D-01 -0.309568D-01 0.152953D+00 0.243438D+00 35 -0.174294D+00 -0.168052D+00 -0.173736D+00 -0.212250D+00 -0.284808D+00 36 0.380537D+00 0.231941D+00 -0.279149D+00 -0.253502D+00 -0.172808D+00 37 -0.199221D+00 0.188069D+00 0.238744D+00 -0.127164D+00 -0.145496D+00 38 0.274794D+00 0.245399D+00 0.257994D+00 -0.869509D-01 0.441335D-01 39 0.375470D+00 -0.202571D+00 -0.232628D+00 -0.216104D+00 0.659482D-02 40 0.369685D+00 0.303951D+00 -0.884665D-01 -0.220686D+00 -0.188696D+00 41 -0.455996D+00 -0.267908D+00 -0.251361D+00 -0.297362D+00 -0.241615D+00 42 -0.470669D+00 -0.311077D+00 -0.312177D+00 -0.259278D+00 -0.271073D+00 6 7 8 9 10 6 0.000000D+00 7 0.160356D+00 0.000000D+00 8 0.755503D-01 0.335673D+00 0.000000D+00 9 0.798994D-01 0.773932D-01 0.263097D+00 0.000000D+00 10 0.175809D+00 -0.616567D-02 -0.151366D-01 -0.142096D-01 0.000000D+00 11 0.341737D+00 0.553286D-01 -0.631660D-02 -0.264547D-01 0.332616D+00 12 0.551371D-01 0.348396D-03 0.314208D-02 0.214609D-02 0.302161D+00 13 -0.843499D-02 -0.238383D-01 -0.328567D-01 -0.304490D-01 0.338938D+00 14 0.159004D-01 0.949815D-02 0.145767D-01 0.171645D-01 -0.380029D-01 15 -0.178308D-01 0.328400D-01 0.448172D-03 0.822459D-01 -0.390230D-01 16 0.121822D+00 0.117312D+00 -0.278198D-01 -0.258921D-01 -0.172712D-02 17 -0.473490D-01 0.168090D-01 0.292887D-01 0.217010D-01 -0.127728D-01 18 0.809802D-02 -0.156325D+00 -0.214293D-01 0.838502D-02 0.199631D-01 19 0.842232D-01 -0.196476D+00 -0.303192D+00 -0.244843D+00 -0.657179D-01 20 -0.162346D+00 -0.212935D+00 -0.179986D+00 0.329749D+00 -0.202737D+00 21 0.358819D+00 0.209741D-01 0.133106D+00 0.415008D+00 0.188062D+00 22 -0.249565D+00 -0.239259D+00 -0.232448D+00 -0.155298D+00 0.740512D-01 23 0.393289D+00 -0.115389D+00 -0.205782D+00 -0.139829D+00 0.384740D+00 24 0.175122D+01 0.667622D+00 0.645859D+00 0.561797D+00 0.382010D+00 25 0.633015D+00 0.148281D+01 0.107322D+00 -0.287081D+00 0.339338D-01 26 -0.760144D-01 -0.528951D-01 0.104517D+01 -0.351813D+00 -0.119728D+00 27 -0.906090D-01 -0.346121D+00 -0.329721D+00 0.110283D+01 -0.126874D+00 28 0.247351D+00 0.702046D-01 -0.164789D+00 -0.202180D+00 0.238780D+00 29 0.117423D+00 0.219884D+00 0.176308D-01 -0.111999D+00 0.977023D-01 30 -0.108128D+00 -0.503652D-01 -0.675905D-01 -0.108340D+00 0.159914D+00 31 -0.107870D+00 -0.110634D+00 -0.704858D-01 -0.316710D-01 0.157929D+00 32 0.480783D+00 0.155971D+00 0.196042D+00 0.173583D+00 0.156150D+00 33 0.430926D-01 -0.761981D-01 -0.142389D+00 -0.131410D+00 0.219656D+00 34 -0.191415D+00 -0.151554D+00 -0.144856D+00 -0.115371D+00 0.200318D+00 35 -0.293652D+00 -0.154455D+00 -0.171982D+00 -0.176330D+00 -0.561233D+00 36 -0.136484D+00 0.337636D+00 0.222026D+00 0.281538D+00 -0.186719D+00 37 -0.207490D+00 -0.187318D+00 -0.146606D+00 0.255650D+00 -0.179052D+00 38 -0.516595D-01 -0.111879D+00 -0.280561D+00 -0.287560D+00 -0.111955D+00 39 0.377408D+00 0.359121D+00 -0.201253D+00 -0.270604D+00 0.989848D-02 40 -0.197945D+00 0.275237D+00 -0.939016D-01 -0.754459D-01 -0.225778D+00 41 -0.326108D+00 -0.295918D+00 -0.331510D+00 -0.338373D+00 -0.194182D+00 42 -0.250401D+00 -0.244476D+00 0.137847D+00 -0.267511D+00 -0.194014D+00 11 12 13 14 15 11 0.000000D+00 12 0.517490D-01 0.000000D+00 13 0.617160D-01 0.515668D-01 0.000000D+00 14 -0.238763D-01 -0.203424D-01 -0.120308D+00 0.000000D+00 15 -0.430649D-01 -0.391875D-01 -0.277051D-01 0.185056D-01 0.000000D+00 16 0.716065D-01 -0.353570D-01 -0.278673D-02 0.895705D-02 0.850372D-01 17 -0.255567D-01 0.171466D-01 -0.174077D-01 -0.224133D-02 -0.246648D-01 18 0.572258D-02 0.179869D-01 0.173181D-01 -0.753571D-02 -0.238255D-01 19 -0.132968D+00 -0.162145D+00 0.280699D-01 0.632070D-01 0.336573D+00 20 -0.279226D+00 -0.130944D+00 -0.149566D+00 0.978374D-01 0.174470D+00 21 -0.105719D+00 0.356226D+00 -0.883812D-01 0.842332D-01 -0.182778D+00 22 -0.273526D+00 0.356197D-01 0.122569D+00 0.664830D-01 -0.193876D+00 23 0.253969D+00 -0.280154D+00 0.484334D+00 0.590159D-01 0.285468D-01 24 0.299334D+00 0.459279D+00 -0.193762D+00 0.801737D-01 -0.184295D+00 25 0.428785D+00 0.667623D-01 -0.737236D-01 0.109196D-01 -0.307616D+00 26 -0.112494D+00 -0.373529D-01 -0.150968D+00 0.612889D-01 -0.237335D+00 27 -0.208904D+00 -0.467064D-01 -0.142738D+00 0.762376D-01 0.104889D-01 28 0.121944D+01 -0.306490D+00 0.341639D+00 -0.916561D-01 -0.136104D+00 29 0.112240D+01 0.200740D+00 -0.126938D+00 -0.596419D-01 -0.212644D+00 30 0.114306D+00 0.874099D+00 0.105400D+00 -0.222102D+00 -0.186821D+00 31 -0.320898D+00 0.871247D+00 0.170166D+00 0.197623D-01 -0.148195D+00 32 0.226709D+00 0.908952D+00 -0.330657D+00 0.130681D+00 -0.119700D+00 33 0.241713D+00 -0.377246D+00 0.117757D+01 0.119278D+00 -0.659465D-01 34 -0.317326D+00 0.138038D+00 0.114630D+01 0.129722D+00 -0.118173D+00 35 -0.339066D+00 -0.437454D+00 -0.460538D+00 -0.373815D+00 -0.151482D+00 36 -0.169454D+00 -0.168959D+00 -0.145369D+00 0.765853D-01 0.957935D+00 37 -0.230861D+00 -0.148396D+00 -0.131147D+00 0.791048D-01 0.887562D+00 38 -0.131644D+00 -0.153118D+00 -0.530726D-01 0.576875D-01 0.952014D+00 39 0.456638D+00 -0.116843D+00 0.177562D-01 0.205091D-03 -0.221028D+00 40 -0.178010D+00 -0.223305D+00 -0.163113D+00 0.863526D-01 0.513917D+00 41 -0.172703D+00 -0.253114D+00 -0.664962D-01 0.607112D-01 -0.126879D+00 42 -0.149441D+00 -0.138608D+00 -0.171636D+00 0.682999D-01 -0.251043D+00 16 17 18 19 20 16 0.000000D+00 17 -0.143349D+00 0.000000D+00 18 -0.595184D-01 -0.859417D-02 0.000000D+00 19 0.152198D+00 -0.282423D+00 0.943906D-01 0.000000D+00 20 -0.234463D+00 0.771928D-01 0.117516D+00 -0.111944D+01 0.000000D+00 21 -0.201990D+00 0.971648D-01 0.948282D-01 -0.209639D+01 0.373888D+00 22 -0.204560D+00 0.163250D-01 0.132445D+00 0.588764D+00 0.606048D-01 23 0.323004D+00 -0.470639D+00 0.852601D-01 0.294838D+01 -0.953704D+00 24 -0.189318D+00 0.126344D+00 0.790217D-01 -0.928814D+00 -0.375034D+00 25 0.110609D+00 0.103899D+00 0.380221D-01 -0.115440D+01 -0.118813D+01 26 -0.275845D+00 0.151721D+00 0.606320D-01 -0.133752D+01 -0.820186D+00 27 -0.287882D+00 0.127792D+00 0.151465D+00 -0.105478D+01 0.193908D+01 28 0.468365D+00 -0.229720D+00 0.187052D-01 -0.185492D+00 -0.109282D+01 29 -0.720311D-02 0.805674D-01 0.196528D-01 -0.106295D+01 -0.111069D+01 30 -0.152423D+00 0.834787D-01 0.713358D-01 -0.919846D+00 -0.860861D+00 31 -0.184385D+00 0.708302D-01 0.941406D-01 -0.456754D+00 -0.306538D+00 32 -0.107110D+00 0.717366D-01 0.427483D-01 -0.690011D+00 -0.257072D+00 33 0.100642D+00 -0.178860D+00 0.511792D-01 0.502815D+00 -0.594796D+00 34 -0.134877D+00 0.786326D-02 0.897269D-01 0.139526D+00 -0.405111D+00 35 -0.131011D+00 0.380234D-01 0.802274D-01 -0.488909D+00 -0.761857D+00 36 0.327772D+00 0.117323D-01 -0.294253D+00 -0.103070D+01 -0.109841D+01 37 -0.202508D+00 0.826505D-01 0.698774D-01 0.516297D+00 0.197424D+01 38 0.439748D+00 -0.264493D+00 0.643471D-02 0.271258D+01 -0.150120D+00 39 0.132502D+01 0.548334D-01 -0.153262D+00 -0.836369D+00 -0.138403D+01 40 0.135151D+01 0.550299D-01 -0.348508D+00 0.349206D-01 -0.899081D+00 41 -0.330011D+00 -0.442850D+00 0.789550D-01 -0.457509D+00 -0.131432D+01 42 -0.386243D+00 0.204076D+00 -0.441335D+00 -0.126983D+01 -0.112771D+01 21 22 23 24 25 21 0.000000D+00 22 -0.141519D+01 0.000000D+00 23 -0.197774D+01 0.476033D+00 0.000000D+00 24 0.312820D+01 -0.922945D+00 -0.177664D+01 0.000000D+00 25 -0.104139D+00 -0.101676D+01 -0.668264D+00 0.271553D+01 0.000000D+00 26 -0.143598D-01 -0.947207D+00 -0.110000D+01 0.571373D+00 -0.663303D-01 27 0.118253D+01 -0.503496D+00 -0.921207D+00 0.283735D+00 -0.159015D+01 28 -0.118830D+01 -0.978361D+00 0.201919D+01 -0.180246D+01 0.624835D+00 29 -0.538488D+00 -0.127882D+01 -0.155151D+01 0.110613D+01 0.214340D+01 30 -0.556934D+00 -0.878510D+00 -0.143270D+01 0.234163D-01 0.135785D+00 31 0.156863D+01 0.103302D+01 -0.770202D+00 0.997945D-01 -0.418404D+00 32 0.245224D+01 -0.243440D+00 -0.131741D+01 0.426819D+01 0.967107D+00 33 -0.843553D+00 0.145393D+00 0.336013D+01 -0.103487D+01 -0.273601D+00 34 -0.144460D-01 0.122557D+01 0.815673D+00 -0.848332D+00 -0.615386D+00 35 -0.961864D+00 -0.586215D+00 -0.690973D+00 -0.126276D+01 -0.557669D+00 36 -0.949074D+00 -0.114006D+01 -0.581883D+00 -0.762618D+00 -0.102800D+01 37 -0.485270D+00 -0.559837D+00 -0.484165D+00 -0.844268D+00 -0.144585D+01 38 -0.937957D+00 -0.452893D+00 0.824830D+00 -0.978254D+00 -0.127483D+01 39 -0.988527D+00 -0.106051D+01 0.366476D+00 -0.617113D+00 0.148479D+01 40 -0.106755D+01 -0.103502D+01 -0.602085D+00 -0.133414D+01 -0.737411D+00 41 -0.146715D+01 -0.101481D+01 -0.697144D+00 -0.185198D+01 -0.119423D+01 42 -0.802941D+00 -0.110666D+01 -0.115328D+01 -0.764696D+00 -0.256197D-01 26 27 28 29 30 26 0.000000D+00 27 -0.518930D+00 0.000000D+00 28 -0.836589D+00 -0.104287D+01 0.000000D+00 29 -0.143136D+00 -0.750003D+00 -0.139759D+01 0.000000D+00 30 -0.314912D+00 -0.539359D+00 -0.800881D+00 0.123856D+01 0.000000D+00 31 -0.385755D+00 -0.178649D+00 -0.156824D+01 -0.130017D+01 -0.190092D+01 32 0.415883D+00 0.283631D+00 -0.133637D+01 0.110040D+01 -0.181262D+01 33 -0.667176D+00 -0.636707D+00 0.251276D+01 -0.877448D+00 -0.153686D+01 34 -0.617341D+00 -0.464910D+00 -0.112834D+01 -0.153625D+01 -0.302287D+00 35 -0.668202D+00 -0.694091D+00 -0.795294D+00 -0.140940D+01 -0.158770D+01 36 -0.402428D+00 -0.411214D+00 -0.565744D+00 -0.713046D+00 -0.713498D+00 37 -0.837781D+00 0.110443D+01 -0.857542D+00 -0.943164D+00 -0.714119D+00 38 -0.137530D+01 -0.131940D+01 -0.275740D+00 -0.826128D+00 -0.708854D+00 39 -0.101989D+01 -0.137780D+01 0.304467D+01 0.776149D+00 -0.381844D+00 40 -0.101421D+01 -0.996890D+00 -0.489771D+00 -0.862711D+00 -0.850249D+00 41 -0.127422D+01 -0.132081D+01 0.135263D+00 -0.107343D+01 -0.903001D+00 42 0.100253D+01 -0.114424D+01 -0.714224D+00 -0.301300D+00 -0.501034D+00 31 32 33 34 35 31 0.000000D+00 32 -0.178315D+01 0.000000D+00 33 -0.128361D+01 -0.164184D+01 0.000000D+00 34 0.180231D+01 -0.122569D+01 -0.144829D+01 0.000000D+00 35 -0.127242D+01 -0.188419D+01 -0.501357D+00 -0.621620D+00 0.000000D+00 36 -0.694071D+00 -0.513472D+00 -0.451047D+00 -0.638769D+00 -0.631566D+00 37 -0.497942D+00 -0.451653D+00 -0.445338D+00 -0.466199D+00 -0.612504D+00 38 -0.548468D+00 -0.578617D+00 0.663522D-01 -0.278722D+00 -0.456277D+00 39 -0.756893D+00 -0.347498D+00 0.557947D+00 -0.585638D+00 -0.360388D+00 40 -0.909937D+00 -0.760928D+00 -0.426874D+00 -0.817345D+00 -0.727820D+00 41 -0.941122D+00 -0.103873D+01 0.350107D+00 -0.615163D+00 -0.432735D+00 42 -0.705944D+00 -0.301212D+00 -0.653856D+00 -0.769420D+00 -0.666241D+00 36 37 38 39 40 36 0.000000D+00 37 -0.173745D+01 0.000000D+00 38 -0.160012D+01 -0.175203D+01 0.000000D+00 39 -0.514386D+00 -0.142933D+01 -0.858762D+00 0.000000D+00 40 0.308307D+01 -0.590012D+00 0.247832D+01 -0.880493D+00 0.000000D+00 41 -0.528564D+00 -0.107533D+01 0.503702D+00 -0.479834D+00 0.182928D+00 42 -0.442176D+00 -0.110288D+01 -0.134462D+01 -0.118661D+01 -0.170891D+01 41 42 41 0.000000D+00 42 -0.136923D+01 0.000000D+00 Total nuclear spin-spin coupling K (Hz): 1 2 3 4 5 1 0.000000D+00 2 0.165712D+02 0.000000D+00 3 -0.317979D+00 0.180377D+02 0.000000D+00 4 0.914344D-02 -0.816537D+00 0.159396D+02 0.000000D+00 5 -0.570185D+00 0.189347D+01 -0.475324D+00 0.176567D+02 0.000000D+00 6 0.185923D+02 0.142875D+00 0.192923D+01 -0.713186D+00 0.129969D+02 7 0.191373D+02 0.153903D+01 0.833516D+00 -0.247282D+00 0.205539D+01 8 0.153977D+01 0.219723D+01 0.186215D+01 -0.490325D-01 -0.399435D-01 9 0.192022D+01 0.194616D+02 0.575799D-01 0.140054D+00 -0.107289D+00 10 0.284896D+01 -0.294727D+00 0.206638D+01 -0.906434D+00 0.146592D+02 11 -0.910870D+00 0.124482D+01 -0.315289D+00 0.328711D+01 -0.347522D+01 12 -0.151694D+00 0.610873D-02 -0.111478D+00 0.917029D+00 -0.610903D+00 13 0.548173D+00 -0.342802D-01 -0.107874D+00 0.136530D+00 0.158495D+01 14 0.882307D-01 0.274847D-01 0.318954D+00 0.824816D-01 0.293964D+01 15 -0.117835D+00 0.168530D+02 0.663283D+00 0.215309D+01 -0.987437D-01 16 0.217268D+02 -0.145246D+00 -0.277789D-01 0.167492D-02 0.120452D-01 17 0.585625D+01 -0.118894D+00 0.167903D+00 0.148879D+00 0.217529D+01 18 0.596525D+01 -0.660980D+00 0.840202D+00 -0.138923D+00 0.481338D+00 19 0.308073D-01 -0.567410D+00 0.149812D+02 -0.482682D+00 0.285744D+00 20 0.640650D+00 -0.450654D+00 0.149491D+02 -0.374707D+00 0.108624D+01 21 -0.250391D-01 0.130061D+00 -0.502743D+00 0.148321D+02 -0.513249D+00 22 -0.861725D-01 0.819254D+00 -0.395850D+00 0.151889D+02 -0.458105D+00 23 0.325401D+00 -0.452150D-01 0.328959D+00 -0.151152D+00 0.157871D+02 24 -0.407286D+00 0.107814D+00 -0.625911D-01 0.687956D+00 -0.691253D+00 25 -0.185406D+00 0.684663D+00 0.142185D-04 -0.606682D-02 0.242776D-01 26 0.602030D+00 0.112786D+01 -0.779359D-01 0.282261D-02 0.908880D-03 27 0.627523D+00 0.739369D+00 0.265666D+00 -0.146501D-01 0.427601D-02 28 0.279071D+00 -0.414615D-01 0.870331D-02 -0.378898D-01 0.175357D+00 29 0.128529D-01 -0.184354D-01 -0.216410D-01 0.316210D+00 0.124357D+01 30 -0.124852D-01 -0.184502D-02 -0.384348D-02 0.182607D-01 0.109221D+01 31 -0.976848D-02 -0.679073D-03 -0.177397D-02 -0.117639D-01 0.299904D+00 32 -0.777511D-02 -0.237927D-03 0.600958D-03 0.443467D-02 0.205619D+00 33 -0.963078D-02 -0.876714D-03 0.177241D-02 -0.397153D-02 0.237600D+00 34 0.389560D-02 0.390650D-02 0.276081D-02 -0.118954D-01 0.150456D+00 35 0.992311D-02 -0.380507D-02 0.101950D-01 0.244861D-03 0.716358D-01 36 0.228460D+00 -0.415129D+00 0.127231D+01 0.269809D+00 -0.168544D-01 37 0.911985D+00 -0.426188D+00 0.295822D+00 0.115921D-01 0.249571D-01 38 0.146420D+00 -0.506163D+00 0.374493D+00 -0.131603D-01 0.116623D-01 39 -0.301975D+00 0.871254D+00 0.130731D-01 0.617154D-02 -0.128290D-01 40 -0.534495D+00 0.253469D+00 -0.951321D-02 0.721130D-02 -0.176665D-02 41 0.924706D+00 -0.381495D-01 -0.675310D-02 -0.265071D-02 0.382545D-01 42 0.828900D+00 -0.342078D-01 0.414769D-02 -0.921801D-02 0.287685D-01 6 7 8 9 10 6 0.000000D+00 7 0.961139D+00 0.000000D+00 8 -0.109194D+00 0.214494D+02 0.000000D+00 9 0.868282D-01 0.200312D+01 0.368858D+02 0.000000D+00 10 -0.326229D+01 -0.299968D+00 -0.866199D-02 0.143089D-01 0.000000D+00 11 0.140532D+02 0.308011D+00 -0.573057D-01 -0.568715D-01 0.143175D+02 12 0.179372D+00 0.916206D-01 -0.145701D-02 -0.306580D-03 0.184640D+02 13 0.337802D+01 0.582930D-01 -0.529440D-02 -0.115516D-02 0.209582D+02 14 -0.100771D+00 0.489707D-01 -0.209699D-02 -0.412064D-02 0.708010D+01 15 0.655951D+00 -0.549785D+00 0.164019D+01 -0.109799D+01 0.197054D+00 16 -0.768022D+00 0.107311D+01 0.114429D+01 0.144894D+01 -0.120929D+00 17 -0.389384D-01 0.324954D+01 0.191433D+00 0.176336D+00 0.782285D-01 18 0.969991D+00 -0.207733D+02 -0.374662D+00 0.907415D+00 0.229955D+00 19 -0.426135D-01 -0.147943D-01 0.102228D+00 0.102251D+01 -0.235404D-01 20 0.469174D-02 -0.245064D-01 -0.323354D-01 0.507994D+00 0.203874D+00 21 0.300546D+00 0.809140D-02 0.324601D-01 -0.193423D-01 0.127374D+00 22 0.103309D+01 0.105483D+00 0.174274D-02 -0.455417D-01 0.191359D+00 23 -0.681419D+00 -0.575320D-01 0.543075D-02 0.692829D-02 -0.378994D+00 24 0.151015D+02 0.752374D+00 -0.112355D-01 0.110794D-01 0.409113D+00 25 0.588074D+00 0.175234D+02 -0.102186D+00 0.720959D+00 -0.392552D-02 26 -0.294722D-01 0.719661D+00 0.198434D+02 0.352762D+00 -0.165833D-02 27 -0.479599D-01 0.139733D+01 0.337222D+00 0.193543D+02 -0.577840D-02 28 -0.552199D+00 -0.205387D-01 0.815177D-02 0.522187D-02 -0.458672D+00 29 -0.328457D+00 -0.886968D-02 0.108120D-01 0.281299D-02 -0.307281D+00 30 -0.531680D-01 0.984871D-02 -0.108607D-02 -0.165476D-02 -0.564122D+00 31 -0.618602D-01 -0.360506D-02 0.482806D-03 -0.322720D-03 -0.452992D+00 32 0.147567D-01 0.108745D-01 0.721451D-02 0.766788D-02 -0.494679D+00 33 -0.227612D-01 0.174317D-03 -0.358627D-02 -0.290282D-02 -0.414717D+00 34 -0.657629D-01 -0.559925D-02 -0.280437D-02 -0.249262D-02 -0.332669D+00 35 -0.130357D-01 -0.299350D-02 -0.365443D-02 -0.379270D-02 0.105578D+01 36 -0.173189D-01 -0.712490D-02 -0.143111D-02 0.217922D+00 -0.498957D-02 37 0.909981D-01 -0.361495D-01 -0.214167D-01 0.330126D+00 -0.735106D-02 38 -0.190038D-01 -0.609751D-01 0.852277D-01 0.988653D+00 -0.465882D-02 39 0.348364D+00 0.111241D+00 -0.299387D-01 0.288836D-01 0.161058D-04 40 0.938655D+00 0.127233D+00 -0.375774D-01 -0.289194D-01 0.275257D-02 41 -0.467442D-01 0.911129D-01 0.226416D-01 0.641360D-02 -0.137234D-02 42 0.192861D-02 -0.294279D+00 0.683913D-01 -0.498774D-01 0.856172D-02 11 12 13 14 15 11 0.000000D+00 12 0.229728D+00 0.000000D+00 13 -0.627131D+00 0.148065D-01 0.000000D+00 14 0.579232D+00 0.149125D+01 -0.190234D+02 0.000000D+00 15 0.171052D+00 -0.772837D-02 0.670512D-02 -0.551120D-02 0.000000D+00 16 0.954204D+00 0.126688D+00 -0.277490D-01 -0.859670D-02 0.125911D+01 17 -0.270539D-02 0.242377D+00 0.459243D-01 -0.274617D-01 0.369017D-01 18 -0.219209D-01 0.490147D-03 0.118883D+00 0.432588D-01 0.547759D+00 19 0.930269D-02 0.145408D-01 0.506313D-03 -0.103027D-01 0.559780D+00 20 0.487486D-02 -0.164690D-01 -0.847609D-02 0.267847D-01 0.179024D+00 21 -0.601879D-01 0.118310D-02 0.621726D-02 -0.285895D-02 -0.359674D-01 22 0.286902D-01 -0.242985D-01 0.616114D-02 0.172621D-01 -0.349131D-01 23 0.303174D+00 0.463697D+00 0.890420D+00 -0.413528D-01 0.306968D-01 24 -0.564042D+00 0.307579D-01 -0.318304D-01 0.370364D-02 -0.471313D-01 25 0.933052D-02 -0.204382D-03 0.183040D-02 0.199985D-02 0.224205D+00 26 -0.258637D-02 -0.728580D-03 -0.219212D-02 -0.210973D-02 -0.297909D+00 27 0.158070D-01 -0.158763D-02 -0.253284D-02 -0.295224D-02 0.201699D+00 28 0.156704D+02 0.533810D+00 0.617265D+00 -0.257485D-01 -0.239342D-03 29 0.165102D+02 0.445975D+00 0.869445D-01 -0.187951D-02 0.851186D-02 30 0.336931D+00 0.150890D+02 0.213797D+00 0.646929D-01 -0.431662D-02 31 0.118855D+01 0.146290D+02 0.289616D+00 -0.353185D-01 -0.168376D-02 32 0.195875D+00 0.147815D+02 0.110417D+01 -0.395709D-02 -0.208085D-02 33 0.312590D+00 0.806787D+00 0.167461D+02 0.564910D+00 -0.187417D-02 34 0.998989D+00 0.358336D+00 0.161287D+02 0.594022D+00 -0.171285D-02 35 -0.315790D-01 -0.178292D-01 -0.304782D+00 0.157535D+02 -0.256300D-02 36 -0.656933D-02 -0.303398D-02 -0.320359D-02 -0.288735D-02 0.153083D+02 37 0.649316D-01 -0.319882D-02 -0.279491D-02 -0.176674D-02 0.147237D+02 38 0.477670D-02 -0.363304D-02 -0.780724D-03 -0.265365D-02 0.150697D+02 39 0.132518D-01 -0.978857D-03 0.387318D-02 -0.183305D-03 0.209008D-01 40 0.189128D-01 -0.208828D-02 0.425006D-02 0.184605D-02 0.291331D-01 41 -0.251050D-02 -0.367678D-02 0.597021D-03 -0.441672D-02 -0.748086D-02 42 -0.634121D-02 -0.222629D-02 0.255934D-02 -0.471147D-03 -0.191478D-01 16 17 18 19 20 16 0.000000D+00 17 -0.185668D+02 0.000000D+00 18 0.543761D+01 -0.965113D+00 0.000000D+00 19 -0.567336D-02 0.111084D+00 -0.115860D-01 0.000000D+00 20 -0.249093D-01 0.231270D-01 -0.352872D-01 -0.415671D+00 0.000000D+00 21 -0.336194D-02 0.190509D+00 -0.105399D-01 0.366631D+00 0.119260D+00 22 -0.428229D-02 0.154644D-01 0.216277D-01 0.147786D+00 0.794589D-01 23 -0.222636D-01 0.265412D-01 -0.166059D-01 0.752779D-02 -0.796677D-02 24 0.795882D+00 -0.247308D-01 -0.222350D-01 -0.584812D-02 0.238158D-02 25 -0.178781D-02 -0.558710D-01 0.809435D+00 -0.483489D-02 0.130252D-01 26 0.111117D+00 0.155035D+00 0.994762D-01 0.845542D-02 -0.302123D-02 27 0.453105D-01 -0.154598D-01 -0.139841D+00 -0.122684D-01 0.638865D-02 28 -0.129519D-01 0.264310D-01 0.879354D-02 -0.148890D-02 -0.655867D-02 29 -0.223397D-01 0.241000D-01 -0.283508D-02 -0.489903D-02 -0.213540D-02 30 -0.407577D-02 0.136808D-01 -0.330526D-02 -0.376863D-03 -0.214638D-04 31 0.104817D-01 -0.799876D-02 -0.519314D-02 -0.157478D-02 0.157279D-03 32 0.774627D-02 -0.949485D-02 -0.245628D-02 -0.190009D-02 -0.247595D-04 33 0.968978D-03 0.805184D-02 -0.369841D-02 0.303508D-02 -0.309194D-02 34 -0.207651D-02 -0.422376D-02 -0.647901D-02 0.823236D-03 -0.195502D-02 35 -0.461690D-02 -0.264921D-02 -0.248501D-03 -0.288539D-02 -0.285993D-02 36 0.568349D-01 -0.103529D-02 0.511841D-01 0.643346D-02 -0.142300D-01 37 0.136161D+00 -0.108009D-01 0.236278D-01 -0.253189D-02 0.831181D-02 38 0.355146D-01 0.404302D-01 0.225165D-02 0.648828D-02 -0.101575D-01 39 0.162918D+02 0.684144D+00 -0.179014D-01 -0.292322D-02 0.101607D-01 40 0.170481D+02 0.465945D+00 0.146633D+00 0.118733D-02 -0.101207D-02 41 -0.298568D+00 0.154736D+02 -0.292693D-01 -0.931934D-03 -0.694955D-02 42 0.104495D+00 -0.462600D-01 0.156343D+02 -0.729670D-02 -0.535576D-02 21 22 23 24 25 21 0.000000D+00 22 -0.345445D+00 0.000000D+00 23 0.330175D+00 0.967878D-01 0.000000D+00 24 0.631604D-02 -0.730308D-02 0.358667D+00 0.000000D+00 25 -0.877544D-03 -0.720563D-02 -0.455188D-02 0.152966D-01 0.000000D+00 26 -0.950925D-04 -0.570935D-02 -0.655391D-02 0.471775D-02 0.839677D-01 27 0.690743D-02 -0.335451D-02 -0.507850D-02 0.876213D-03 -0.206339D-01 28 0.295555D-02 -0.149332D-02 0.185842D-02 0.315241D+00 0.434698D-02 29 -0.111724D-01 -0.933077D-02 -0.278275D-01 0.224128D+00 0.116663D-01 30 -0.598667D-02 -0.496300D-02 0.100710D-01 -0.178334D-02 0.478213D-03 31 0.808446D-02 0.579274D-02 -0.136500D-01 -0.301483D-03 -0.251832D-02 32 0.112191D-01 0.810413D-03 -0.222882D-01 0.967662D-02 0.527661D-02 33 -0.334167D-02 0.263833D-02 0.106338D-01 -0.309736D-02 -0.121110D-02 34 0.228177D-02 0.796870D-02 -0.565918D-02 -0.369580D-02 -0.342884D-02 35 -0.513980D-02 -0.179667D-02 -0.427946D-02 -0.570855D-02 -0.286606D-02 36 -0.101123D-01 0.104593D-02 -0.383973D-02 -0.371161D-02 -0.652392D-02 37 -0.223353D-02 -0.145572D-02 -0.353691D-02 -0.498822D-02 -0.966860D-02 38 -0.269360D-02 -0.277439D-02 0.386752D-02 -0.525509D-02 -0.125630D-02 39 -0.564977D-02 -0.703658D-02 0.383179D-02 -0.155905D-01 0.402659D-02 40 -0.665918D-02 -0.716800D-02 -0.876187D-03 0.254526D-01 -0.809874D-02 41 -0.605835D-02 -0.597107D-02 -0.383049D-02 -0.114920D-01 -0.774715D-02 42 -0.424507D-02 -0.476488D-02 -0.605825D-02 -0.231707D-02 0.466938D-01 26 27 28 29 30 26 0.000000D+00 27 0.166226D+00 0.000000D+00 28 -0.567415D-02 -0.671656D-02 0.000000D+00 29 -0.116147D-02 -0.514326D-02 -0.280739D+00 0.000000D+00 30 -0.185662D-02 -0.302920D-02 -0.111767D-01 -0.125049D-03 0.000000D+00 31 -0.223918D-02 -0.930305D-03 0.354704D-01 -0.107711D-01 -0.389665D+00 32 0.219310D-02 0.150548D-02 -0.145697D-01 0.146950D-02 -0.393620D+00 33 -0.365981D-02 -0.340191D-02 0.648376D-02 -0.825426D-02 -0.250628D-01 34 -0.339340D-02 -0.225984D-02 -0.884343D-02 -0.117195D-02 -0.104501D-01 35 -0.363901D-02 -0.372319D-02 -0.329760D-02 -0.785409D-02 -0.111057D-01 36 0.137319D-02 -0.841355D-02 -0.249882D-02 -0.387566D-02 -0.385728D-02 37 -0.281995D-02 0.915009D-03 -0.522154D-02 -0.591741D-02 -0.382984D-02 38 -0.204474D-01 -0.719048D-02 -0.141799D-02 -0.462812D-02 -0.367154D-02 39 -0.717729D-02 0.119980D-01 0.948355D-02 0.346865D-02 -0.210021D-02 40 -0.648528D-02 -0.358231D-02 -0.663900D-02 -0.600590D-02 -0.516345D-02 41 -0.208067D-04 -0.817458D-02 0.321146D-03 -0.654606D-02 -0.452669D-02 42 0.409622D-02 -0.598810D-02 -0.380093D-02 -0.125489D-02 -0.259844D-02 31 32 33 34 35 31 0.000000D+00 32 -0.388160D+00 0.000000D+00 33 -0.890615D-02 0.442177D-01 0.000000D+00 34 0.325582D-02 -0.106256D-01 -0.251480D+00 0.000000D+00 35 -0.527163D-02 -0.161100D-01 0.412713D-01 0.402579D-01 0.000000D+00 36 -0.374770D-02 -0.254480D-02 -0.230037D-02 -0.341779D-02 -0.330863D-02 37 -0.251401D-02 -0.236892D-02 -0.231771D-02 -0.206063D-02 -0.326445D-02 38 -0.270692D-02 -0.293368D-02 0.601030D-03 -0.131876D-02 -0.236224D-02 39 -0.362882D-02 -0.159991D-02 0.288138D-02 -0.358517D-02 -0.194224D-02 40 -0.367337D-02 -0.410560D-02 -0.275131D-02 -0.483257D-02 -0.385063D-02 41 -0.513759D-02 -0.573227D-02 0.175396D-02 -0.352372D-02 -0.251394D-02 42 -0.381511D-02 -0.132183D-02 -0.341687D-02 -0.414966D-02 -0.339226D-02 36 37 38 39 40 36 0.000000D+00 37 -0.388346D+00 0.000000D+00 38 -0.346634D+00 -0.390300D+00 0.000000D+00 39 -0.339957D-02 -0.109853D-01 -0.654651D-02 0.000000D+00 40 0.112130D-01 -0.587118D-02 0.133200D-01 -0.302473D+00 0.000000D+00 41 -0.340533D-02 -0.693110D-02 0.322024D-02 0.180058D-01 0.834789D-01 42 -0.213309D-03 -0.591308D-02 -0.920208D-02 -0.713210D-02 -0.825409D-02 41 42 41 0.000000D+00 42 -0.714750D-02 0.000000D+00 Total nuclear spin-spin coupling J (Hz): 1 2 3 4 5 1 0.000000D+00 2 0.327037D+02 0.000000D+00 3 -0.627540D+00 0.355978D+02 0.000000D+00 4 0.180448D-01 -0.161146D+01 0.314572D+02 0.000000D+00 5 -0.112527D+01 0.373682D+01 -0.938064D+00 0.348459D+02 0.000000D+00 6 0.366924D+02 0.281967D+00 0.380739D+01 -0.140749D+01 0.256497D+02 7 0.377679D+02 0.303732D+01 0.164497D+01 -0.488018D+00 0.405637D+01 8 0.303877D+01 0.433629D+01 0.367500D+01 -0.967669D-01 -0.788294D-01 9 0.378960D+01 0.384079D+02 0.113635D+00 0.276400D+00 -0.211738D+00 10 0.562249D+01 -0.581650D+00 0.407805D+01 -0.178887D+01 0.289304D+02 11 -0.179762D+01 0.245668D+01 -0.622231D+00 0.648720D+01 -0.685844D+01 12 -0.299372D+00 0.120557D-01 -0.220005D+00 0.180978D+01 -0.120563D+01 13 0.108183D+01 -0.676527D-01 -0.212892D+00 0.269445D+00 0.312794D+01 14 -0.938934D-01 -0.292487D-01 -0.339425D+00 -0.877753D-01 -0.312831D+01 15 -0.232550D+00 0.332599D+02 0.130900D+01 0.424918D+01 -0.194873D+00 16 0.428785D+02 -0.286647D+00 -0.548223D-01 0.330549D-02 0.237716D-01 17 -0.623210D+01 0.126525D+00 -0.178679D+00 -0.158434D+00 -0.231490D+01 18 -0.634810D+01 0.703402D+00 -0.894127D+00 0.147839D+00 -0.512231D+00 19 0.241742D+00 -0.445241D+01 0.117556D+03 -0.378756D+01 0.224220D+01 20 0.502712D+01 -0.353624D+01 0.117304D+03 -0.294029D+01 0.852363D+01 21 -0.196479D+00 0.102058D+01 -0.394498D+01 0.116386D+03 -0.402741D+01 22 -0.676187D+00 0.642861D+01 -0.310620D+01 0.119186D+03 -0.359471D+01 23 0.255339D+01 -0.354798D+00 0.258131D+01 -0.118608D+01 0.123880D+03 24 -0.319594D+01 0.846003D+00 -0.491146D+00 0.539832D+01 -0.542419D+01 25 -0.145487D+01 0.537249D+01 0.111572D-03 -0.476057D-01 0.190504D+00 26 0.472407D+01 0.885024D+01 -0.611555D+00 0.221487D-01 0.713189D-02 27 0.492411D+01 0.580176D+01 0.208466D+01 -0.114958D+00 0.335534D-01 28 0.218984D+01 -0.325344D+00 0.682940D-01 -0.297318D+00 0.137601D+01 29 0.100855D+00 -0.144661D+00 -0.169815D+00 0.248127D+01 0.975820D+01 30 -0.979700D-01 -0.144777D-01 -0.301594D-01 0.143290D+00 0.857045D+01 31 -0.766523D-01 -0.532862D-02 -0.139202D-01 -0.923099D-01 0.235331D+01 32 -0.610106D-01 -0.186699D-02 0.471566D-02 0.347984D-01 0.161347D+01 33 -0.755718D-01 -0.687949D-02 0.139080D-01 -0.311642D-01 0.186442D+01 34 0.305684D-01 0.306539D-01 0.216638D-01 -0.933422D-01 0.118061D+01 35 0.778656D-01 -0.298580D-01 0.799995D-01 0.192140D-02 0.562119D+00 36 0.179270D+01 -0.325748D+01 0.998367D+01 0.211717D+01 -0.132255D+00 37 0.715626D+01 -0.334426D+01 0.232129D+01 0.909624D-01 0.195836D+00 38 0.114894D+01 -0.397181D+01 0.293861D+01 -0.103267D+00 0.915128D-01 39 -0.236957D+01 0.683665D+01 0.102583D+00 0.484275D-01 -0.100668D+00 40 -0.419413D+01 0.198895D+01 -0.746492D-01 0.565863D-01 -0.138627D-01 41 0.725607D+01 -0.299356D+00 -0.529909D-01 -0.207999D-01 0.300179D+00 42 0.650430D+01 -0.268425D+00 0.325465D-01 -0.723328D-01 0.225743D+00 6 7 8 9 10 6 0.000000D+00 7 0.189683D+01 0.000000D+00 8 -0.215497D+00 0.423309D+02 0.000000D+00 9 0.171358D+00 0.395320D+01 0.727951D+02 0.000000D+00 10 -0.643821D+01 -0.591994D+00 -0.170946D-01 0.282390D-01 0.000000D+00 11 0.277344D+02 0.607867D+00 -0.113094D+00 -0.112237D+00 0.282560D+02 12 0.353996D+00 0.180816D+00 -0.287545D-02 -0.605043D-03 0.364392D+02 13 0.666661D+01 0.115043D+00 -0.104486D-01 -0.227973D-02 0.413615D+02 14 0.107239D+00 -0.521137D-01 0.223158D-02 0.438510D-02 -0.753451D+01 15 0.129454D+01 -0.108501D+01 0.323695D+01 -0.216692D+01 0.388890D+00 16 -0.151571D+01 0.211780D+01 0.225829D+01 0.285952D+01 -0.238656D+00 17 0.414375D-01 -0.345809D+01 -0.203719D+00 -0.187653D+00 -0.832493D-01 18 -0.103225D+01 0.221066D+02 0.398708D+00 -0.965654D+00 -0.244713D+00 19 -0.334384D+00 -0.116089D+00 0.802174D+00 0.802351D+01 -0.184720D+00 20 0.368156D-01 -0.192299D+00 -0.253733D+00 0.398618D+01 0.159978D+01 21 0.235835D+01 0.634924D-01 0.254711D+00 -0.151777D+00 0.999494D+00 22 0.810659D+01 0.827714D+00 0.136751D-01 -0.357361D+00 0.150157D+01 23 -0.534703D+01 -0.451448D+00 0.426146D-01 0.543656D-01 -0.297393D+01 24 0.118500D+03 0.590381D+01 -0.881641D-01 0.869386D-01 0.321027D+01 25 0.461456D+01 0.137504D+03 -0.801842D+00 0.565730D+01 -0.308032D-01 26 -0.231266D+00 0.564711D+01 0.155709D+03 0.276809D+01 -0.130128D-01 27 -0.376337D+00 0.109647D+02 0.264615D+01 0.151871D+03 -0.453425D-01 28 -0.433306D+01 -0.161165D+00 0.639661D-01 0.409755D-01 -0.359915D+01 29 -0.257737D+01 -0.695995D-01 0.848411D-01 0.220732D-01 -0.241121D+01 30 -0.417204D+00 0.772819D-01 -0.852232D-02 -0.129848D-01 -0.442661D+01 31 -0.485411D+00 -0.282885D-01 0.378853D-02 -0.253235D-02 -0.355459D+01 32 0.115794D+00 0.853308D-01 0.566115D-01 0.601691D-01 -0.388170D+01 33 -0.178605D+00 0.136785D-02 -0.281411D-01 -0.227781D-01 -0.325425D+01 34 -0.516035D+00 -0.439368D-01 -0.220056D-01 -0.195593D-01 -0.261042D+01 35 -0.102290D+00 -0.234897D-01 -0.286760D-01 -0.297610D-01 0.828457D+01 36 -0.135900D+00 -0.559084D-01 -0.112298D-01 0.171002D+01 -0.391526D-01 37 0.714053D+00 -0.283661D+00 -0.168055D+00 0.259047D+01 -0.576830D-01 38 -0.149121D+00 -0.478466D+00 0.668774D+00 0.775787D+01 -0.365573D-01 39 0.273358D+01 0.872899D+00 -0.234926D+00 0.226647D+00 0.126381D-03 40 0.736554D+01 0.998388D+00 -0.294866D+00 -0.226927D+00 0.215991D-01 41 -0.366797D+00 0.714954D+00 0.177666D+00 0.503269D-01 -0.107687D-01 42 0.151336D-01 -0.230918D+01 0.536660D+00 -0.391383D+00 0.671830D-01 11 12 13 14 15 11 0.000000D+00 12 0.453374D+00 0.000000D+00 13 -0.123766D+01 0.292210D-01 0.000000D+00 14 -0.616407D+00 -0.158696D+01 0.202443D+02 0.000000D+00 15 0.337575D+00 -0.152521D-01 0.132327D-01 0.586491D-02 0.000000D+00 16 0.188314D+01 0.250021D+00 -0.547633D-01 0.914844D-02 0.248488D+01 17 0.287903D-02 -0.257933D+00 -0.488718D-01 -0.157585D-01 -0.392701D-01 18 0.233278D-01 -0.521605D-03 -0.126513D+00 0.248235D-01 -0.582914D+00 19 0.729973D-01 0.114100D+00 0.397299D-02 0.435934D-01 0.439254D+01 20 0.382526D-01 -0.129231D+00 -0.665111D-01 -0.113334D+00 0.140479D+01 21 -0.472289D+00 0.928369D-02 0.487862D-01 0.120970D-01 -0.282233D+00 22 0.225129D+00 -0.190668D+00 0.483458D-01 -0.730405D-01 -0.273959D+00 23 0.237897D+01 0.363858D+01 0.698704D+01 0.174975D+00 0.240875D+00 24 -0.442598D+01 0.241354D+00 -0.249770D+00 -0.156711D-01 -0.369835D+00 25 0.732157D-01 -0.160376D-02 0.143630D-01 -0.846192D-02 0.175931D+01 26 -0.202950D-01 -0.571710D-02 -0.172014D-01 0.892686D-02 -0.233767D+01 27 0.124036D+00 -0.124580D-01 -0.198750D-01 0.124917D-01 0.158271D+01 28 0.122964D+03 0.418875D+01 0.484362D+01 0.108949D+00 -0.187809D-02 29 0.129554D+03 0.349952D+01 0.682245D+00 0.795272D-02 0.667918D-01 30 0.264387D+01 0.118402D+03 0.167764D+01 -0.273733D+00 -0.338721D-01 31 0.932644D+01 0.114792D+03 0.227259D+01 0.149442D+00 -0.132123D-01 32 0.153701D+01 0.115989D+03 0.866434D+01 0.167435D-01 -0.163282D-01 33 0.245286D+01 0.633078D+01 0.131405D+03 -0.239029D+01 -0.147064D-01 34 0.783897D+01 0.281183D+01 0.126560D+03 -0.251347D+01 -0.134406D-01 35 -0.247797D+00 -0.139904D+00 -0.239160D+01 -0.666575D+02 -0.201116D-01 36 -0.515489D-01 -0.238073D-01 -0.251383D-01 0.122172D-01 0.120123D+03 37 0.509512D+00 -0.251009D-01 -0.219314D-01 0.747557D-02 0.115536D+03 38 0.374823D-01 -0.285081D-01 -0.612626D-02 0.112283D-01 0.118251D+03 39 0.103985D+00 -0.768099D-02 0.303924D-01 0.775615D-03 0.164006D+00 40 0.148407D+00 -0.163865D-01 0.333498D-01 -0.781115D-02 0.228605D+00 41 -0.196996D-01 -0.288514D-01 0.468476D-02 0.186884D-01 -0.587016D-01 42 -0.497589D-01 -0.174695D-01 0.200829D-01 0.199355D-02 -0.150251D+00 16 17 18 19 20 16 0.000000D+00 17 0.197585D+02 0.000000D+00 18 -0.578660D+01 -0.553817D+00 0.000000D+00 19 -0.445183D-01 -0.470025D+00 0.490235D-01 0.000000D+00 20 -0.195461D+00 -0.978565D-01 0.149310D+00 -0.129689D+02 0.000000D+00 21 -0.263808D-01 -0.806094D+00 0.445970D-01 0.114389D+02 0.372090D+01 22 -0.336027D-01 -0.654342D-01 -0.915127D-01 0.461092D+01 0.247911D+01 23 -0.174701D+00 -0.112303D+00 0.702643D-01 0.234867D+00 -0.248563D+00 24 0.624521D+01 0.104643D+00 0.940825D-01 -0.182461D+00 0.743053D-01 25 -0.140287D-01 0.236405D+00 -0.342494D+01 -0.150848D+00 0.406385D+00 26 0.871926D+00 -0.655994D+00 -0.420911D+00 0.263809D+00 -0.942622D-01 27 0.355547D+00 0.654148D-01 0.591704D+00 -0.382774D+00 0.199326D+00 28 -0.101633D+00 -0.111837D+00 -0.372079D-01 -0.464535D-01 -0.204630D+00 29 -0.175298D+00 -0.101974D+00 0.119960D-01 -0.152850D+00 -0.666245D-01 30 -0.319822D-01 -0.578873D-01 0.139855D-01 -0.117581D-01 -0.669669D-03 31 0.822486D-01 0.338449D-01 0.219736D-01 -0.491330D-01 0.490710D-02 32 0.607843D-01 0.401753D-01 0.103932D-01 -0.592828D-01 -0.772495D-03 33 0.760348D-02 -0.340695D-01 0.156490D-01 0.946944D-01 -0.964684D-01 34 -0.162942D-01 0.178719D-01 0.274145D-01 0.256849D-01 -0.609965D-01 35 -0.362284D-01 0.112095D-01 0.105147D-02 -0.900240D-01 -0.892296D-01 36 0.445978D+00 0.438058D-02 -0.216574D+00 0.200724D+00 -0.443974D+00 37 0.106844D+01 0.457016D-01 -0.999755D-01 -0.789950D-01 0.259328D+00 38 0.278680D+00 -0.171071D+00 -0.952735D-02 0.202434D+00 -0.316914D+00 39 0.127840D+03 -0.289480D+01 0.757455D-01 -0.912043D-01 0.317013D+00 40 0.133775D+03 -0.197154D+01 -0.620444D+00 0.370445D-01 -0.315765D-01 41 -0.234283D+01 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