Gaussian 16 GINC-ART ANDREA NEW-compound opt 6-31G** ES64L-G16RevA.03 24-May-2019 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 48 48 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) FOpt #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight)NoSymm Int=UltraFine Freq=NoRaman SCF=XQC Test 399.23820959999966 0 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;1;2;3;7;8;9;4;5;6;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nF0F0F0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6775,-.3882,-1.6254;5.9385,-7.18,-.7915;4.7889,-8.2617,3.6142;7.1907,-1.7394,-2.9806;9.8437,-4.8282,-2.0786;9.6125,-2.8409,-3.0151;1.8045,-2.206,.5639;-.089,-1.5076,2.6133;6.1168,-4.4505,-.164;.3088,-2.9265,2.5745;1.5866,-3.1016,1.7028;.8794,-1.0983,.3613;-.3833,-1.0228,1.2548;2.9903,-2.3215,-.2183;.5034,-3.4585,4.0178;3.9067,-3.3882,.0015;5.2152,-3.4688,-.538;3.4055,-1.3909,-1.2175;5.5861,-2.4919,-1.4995;4.6636,-1.4785,-1.8424;6.8685,-2.5702,-2.0972;7.3617,-4.5008,-.7351;7.7852,-3.5844,-1.7238;5.8238,-5.4175,.7887;5.7303,-6.7876,.4371;5.5799,-5.0493,2.1351;9.0888,-3.721,-2.2932;5.3951,-7.7548,1.4029;5.2114,-6.0111,3.0922;5.125,-7.3665,2.7276;-.9565,-1.4647,3.1289;.7163,-.9904,2.9358;-.5125,-3.4704,2.1079;1.4992,-4.0832,1.237;2.429,-2.8827,2.3589;1.4762,-.2195,.6054;.5212,-1.2481,-.6573;-1.1142,-1.7207,.8462;-.6399,.0305,1.3685;.5019,-4.5484,4.0065;1.4546,-3.1005,4.4118;-.3094,-3.1005,4.6497;3.5792,-4.212,.6357;4.9286,-.7477,-2.6064;8.032,-5.2899,-.3942;5.6775,-4.0075,2.4401;5.3444,-8.8073,1.1243;4.993,-5.7063,4.1157; g16 Output=mol.log NProcShared=16 Mem=8Gb Chk=mol #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 NEW-compound opt 6-31G** Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 3 4 5 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 15 16 16 17 18 19 19 20 21 22 22 23 24 24 25 26 26 28 28 29 29 18 25 30 21 27 27 11 12 14 10 13 31 32 17 22 24 11 15 33 34 35 13 36 37 38 39 16 18 40 41 42 17 43 19 20 20 21 44 23 23 45 27 25 26 28 29 46 30 47 30 48 1.3045 1.3065 1.304 1.2547 1.3571 1.2531 1.4652 1.4573 1.4252 1.4741 1.4722 1.01 1.01 1.3843 1.3705 1.3887 1.5567 1.5505 1.09 1.09 1.09 1.5488 1.09 1.09 1.09 1.09 1.4234 1.4272 1.09 1.09 1.09 1.4176 1.09 1.42 1.4075 1.4126 1.417 1.09 1.4172 1.4131 1.09 1.4291 1.4176 1.417 1.4073 1.406 1.09 1.4065 1.09 1.4062 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 11 11 12 10 10 10 13 13 31 17 17 22 8 8 8 11 11 15 7 7 7 10 10 34 7 7 7 13 13 36 8 8 8 12 12 38 7 7 16 10 10 10 40 40 41 14 14 17 9 9 16 1 1 14 17 17 20 18 18 19 4 4 19 9 9 23 21 21 22 9 9 25 2 2 24 24 24 29 5 5 6 25 25 30 26 26 30 3 3 28 7 7 7 8 8 8 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 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 12 14 14 13 31 32 31 32 32 22 24 24 11 15 33 15 33 33 10 34 35 34 35 35 13 36 37 36 37 37 12 38 39 38 39 39 16 18 18 40 41 42 41 42 42 17 43 43 16 19 19 14 20 20 20 21 21 19 44 44 19 23 23 23 45 45 22 27 27 25 26 26 24 28 28 29 46 46 6 23 23 30 47 47 30 48 48 28 29 29 118.571 120.0531 120.8953 110.2807 106.6287 106.6282 106.5833 106.5827 120.0001 120.335 122.7983 116.8666 110.1542 109.853 106.7553 112.3105 108.8246 108.7714 119.2499 103.3102 103.3107 105.9472 105.9477 120.0001 118.3224 103.5403 103.5396 106.1314 106.1312 119.9996 110.6919 105.6071 105.6073 107.4093 107.4094 120.0001 120.7769 124.9894 114.1713 109.4715 109.4711 109.4713 109.4716 109.4712 109.4706 125.3192 117.565 117.1157 122.5935 120.0409 117.3656 123.8996 114.0727 122.0248 119.1627 118.9498 121.8847 121.3737 119.1276 119.4987 119.5244 119.5555 120.9146 122.6823 117.0564 120.2613 117.0399 123.606 119.3539 121.1181 120.4815 118.3843 120.8641 118.4843 120.6475 120.9466 119.9209 119.1326 115.5765 121.4925 122.931 120.1528 119.9509 119.8963 119.9254 120.0302 120.0444 120.0191 120.0787 119.9014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 14 14 14 11 11 11 14 14 14 11 11 12 12 13 13 13 31 31 31 32 32 32 10 10 10 31 31 31 32 32 32 22 22 24 24 17 17 24 24 17 17 22 22 8 8 8 15 15 15 33 33 33 8 8 8 11 11 11 33 33 33 7 7 7 36 36 36 37 37 37 7 7 18 18 7 7 16 16 14 14 43 43 9 9 16 16 1 1 14 14 17 17 21 21 17 17 20 20 4 4 19 19 9 9 45 45 21 21 22 22 9 9 26 26 9 9 25 25 2 2 24 24 24 24 46 46 25 25 47 47 26 26 48 48 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 29 29 29 29 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 17 17 17 17 22 22 22 22 24 24 24 24 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 27 27 27 27 25 25 25 25 26 26 26 26 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 30 10 34 35 10 34 35 13 36 37 13 36 37 16 18 16 18 11 15 33 11 15 33 11 15 33 12 38 39 12 38 39 12 38 39 16 19 16 19 23 45 23 45 25 26 25 26 7 34 35 7 34 35 7 34 35 40 41 42 40 41 42 40 41 42 8 38 39 8 38 39 8 38 39 17 43 17 43 1 20 1 20 9 19 9 19 20 21 20 21 19 44 19 44 18 44 18 44 4 23 4 23 22 27 22 27 21 27 21 27 5 6 5 6 2 28 2 28 29 46 29 46 30 47 30 47 30 48 30 48 3 29 3 29 3 28 3 28 5.7543 122.8891 -111.3815 177.8729 -64.9923 60.7371 -7.3034 109.7254 -124.3315 -179.3531 -62.3243 63.6188 6.6896 -170.2674 178.6222 1.6652 60.3943 -175.3797 -57.6046 175.7296 -60.0444 57.7306 -54.9399 69.2861 -172.9389 -62.5376 53.4119 -178.4872 -177.9014 -61.952 66.1489 52.8253 168.7748 -63.1243 178.7002 -1.177 -1.3942 178.7287 -0.5749 179.4251 179.514 -0.486 114.2423 -64.2754 -65.849 115.6333 -31.8078 -147.5583 83.9439 -154.6029 89.6466 -38.8512 84.9078 -30.8427 -159.3405 163.2553 -76.7442 43.255 -73.78 46.2206 166.2198 46.74 166.7406 -73.2602 35.1725 -79.6514 149.9966 -80.4697 164.7065 34.3545 150.8135 35.9897 -94.3624 -167.9517 12.0483 9.3159 -170.6841 -7.0348 172.3109 175.8308 -4.8235 172.1709 -7.9488 -7.8291 172.0512 -178.4039 2.1961 1.7127 -177.6874 178.8474 -1.1528 -0.5578 179.442 2.2444 -177.7554 -178.3739 1.6263 177.619 -1.5271 -1.764 179.0899 -179.2809 0.5301 -0.1351 179.6759 1.2209 -178.5986 -178.779 1.4015 -168.6108 11.47 11.1961 -168.7231 1.0851 -178.1648 179.633 0.3832 176.5227 -3.4772 -2.0349 177.9653 -178.1319 1.8679 1.1355 -178.8647 2.1649 -177.8347 -177.8352 2.1652 178.6453 -1.0274 -1.3545 178.9728 179.7194 -0.6081 -0.281 179.3914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 48 1.00e+00 60 F Berny optimization. local minimum Step number 40 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00206 0.00233 0.00281 0.00514 0.00570 0.00659 0.00945 0.01186 0.01466 0.01723 0.01741 0.01782 0.01835 0.01875 0.01884 0.01910 0.01930 0.01949 0.01952 0.01969 0.01985 0.01996 0.02000 0.02009 0.02023 0.02036 0.02067 0.02193 0.02376 0.02554 0.02714 0.02959 0.03106 0.03625 0.03982 0.04270 0.04588 0.04865 0.05089 0.05274 0.05490 0.05654 0.05760 0.05975 0.06298 0.07189 0.07912 0.08713 0.08859 0.09205 0.09558 0.09707 0.11788 0.12183 0.13970 0.15463 0.15724 0.15817 0.15881 0.15975 0.15998 0.16003 0.16063 0.16092 0.16239 0.17724 0.20636 0.21174 0.22119 0.22492 0.22998 0.23430 0.23872 0.24099 0.24225 0.24886 0.24920 0.24997 0.25020 0.25069 0.25374 0.25536 0.25747 0.26132 0.27238 0.27994 0.28838 0.30193 0.32372 0.33151 0.33983 0.34512 0.34735 0.34750 0.34804 0.34813 0.34813 0.34818 0.34820 0.34825 0.34831 0.34871 0.34902 0.34914 0.35026 0.35182 0.35679 0.36150 0.36976 0.37330 0.38763 0.39716 0.40306 0.40694 0.40870 0.41323 0.42502 0.42862 0.43351 0.43636 0.43894 0.44321 0.44620 0.45483 0.45919 0.46084 0.46803 0.47698 0.49641 0.50170 0.55316 0.56152 0.62275 0.65547 0.65933 0.67634 0.81815 0.84793 -6.82542980e-12 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 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 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-2.90557 0.25883 0.23846 -2.88033 -0.04090 3.11182 3.13993 0.00946 -3.09944 0.04194 0.00264 -3.13917 3.13859 0.00878 -0.01415 3.13922 -0.00924 3.13907 3.13257 -0.00230 -3.13637 0.00717 -0.00662 3.13691 -3.13537 0.00427 -0.00040 3.13924 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000044 0.000007 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -6.930495e-12 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 3 4 5 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 15 16 16 17 18 19 19 20 21 22 22 23 24 24 25 26 26 28 28 29 29 18 25 30 21 27 27 11 12 14 10 13 31 32 17 22 24 11 15 33 34 35 13 36 37 38 39 16 18 40 41 42 17 43 19 20 20 21 44 23 23 45 27 25 26 28 29 46 30 47 30 48 1.3589 1.3452 1.3467 1.2425 1.2643 1.2547 1.4599 1.4693 1.4103 1.5228 1.5105 1.0246 1.0265 1.3979 1.3713 1.4328 1.5306 1.5222 1.0927 1.092 1.1036 1.5205 1.1022 1.0885 1.0904 1.0901 1.3937 1.4163 1.0925 1.094 1.0933 1.4082 1.0812 1.4091 1.3705 1.4073 1.4886 1.0836 1.4611 1.367 1.0832 1.5472 1.399 1.3975 1.3875 1.3938 1.0845 1.391 1.0829 1.3905 1.0833 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 11 11 12 10 10 10 13 13 31 17 17 22 8 8 8 11 11 15 7 7 7 10 10 34 7 7 7 13 13 36 8 8 8 12 12 38 7 7 16 10 10 10 40 40 41 14 14 17 9 9 16 1 1 14 17 17 20 18 18 19 4 4 19 9 9 23 21 21 22 9 9 25 2 2 24 24 24 29 5 5 6 25 25 30 26 26 30 3 3 28 7 7 7 8 8 8 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 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 12 14 14 13 31 32 31 32 32 22 24 24 11 15 33 15 33 33 10 34 35 34 35 35 13 36 37 36 37 37 12 38 39 38 39 39 16 18 18 40 41 42 41 42 42 17 43 43 16 19 19 14 20 20 20 21 21 19 44 44 19 23 23 23 45 45 22 27 27 25 26 26 24 28 28 29 46 46 6 23 23 30 47 47 30 48 48 28 29 29 112.0212 117.5103 116.8718 112.8962 109.3446 109.4486 109.5018 109.6955 105.7008 119.5724 121.9237 118.5025 108.514 109.7832 104.6702 113.3644 109.1706 110.95 110.7066 109.2301 112.5945 107.0115 109.532 107.562 110.1836 111.1037 109.8088 110.2055 107.6403 107.8053 109.8649 106.5164 107.4954 111.264 111.7182 109.7788 123.1962 119.619 117.1122 108.9676 111.6387 111.2598 108.1358 107.807 108.9077 121.1445 119.6098 119.232 121.2341 118.1313 120.6247 118.3051 119.2482 122.4452 118.028 123.0413 118.9298 120.6118 120.7059 118.6651 119.2767 126.1759 114.5426 126.0426 115.72 118.2315 118.6576 125.9156 115.4267 120.3982 121.0719 118.4909 118.8069 119.027 122.1631 120.8769 118.906 120.2171 127.1313 115.0968 117.757 117.3954 121.0266 121.5744 118.4151 121.5107 120.0731 118.3103 119.0365 122.6531 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 14 14 14 11 11 11 14 14 14 11 11 12 12 13 13 13 31 31 31 32 32 32 10 10 10 31 31 31 32 32 32 22 22 24 24 17 17 24 24 17 17 22 22 8 8 8 15 15 15 33 33 33 8 8 8 11 11 11 33 33 33 7 7 7 36 36 36 37 37 37 7 7 18 18 7 7 16 16 14 14 43 43 9 9 16 16 1 1 14 14 17 17 21 21 17 17 20 20 4 4 19 19 9 9 45 45 21 21 22 22 9 9 26 26 9 9 25 25 2 2 24 24 24 24 46 46 25 25 47 47 26 26 48 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 29 29 29 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 17 17 17 17 22 22 22 22 24 24 24 24 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 27 27 27 27 25 25 25 25 26 26 26 26 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 10 34 35 10 34 35 13 36 37 13 36 37 16 18 16 18 11 15 33 11 15 33 11 15 33 12 38 39 12 38 39 12 38 39 16 19 16 19 23 45 23 45 25 26 25 26 7 34 35 7 34 35 7 34 35 40 41 42 40 41 42 40 41 42 8 38 39 8 38 39 8 38 39 17 43 17 43 1 20 1 20 9 19 9 19 20 21 20 21 19 44 19 44 18 44 18 44 4 23 4 23 22 27 22 27 21 27 21 27 5 6 5 6 2 28 2 28 29 46 29 46 30 47 30 47 30 48 30 48 3 29 3 29 3 28 3 61.0084 178.5961 -61.9779 -159.4953 -41.9077 77.5183 -60.1992 62.2339 -178.5965 160.0258 -77.5411 41.6284 -15.1063 161.7021 122.4395 -60.7521 53.9238 178.3193 -62.5405 176.0875 -59.517 59.6232 -68.5638 55.8318 174.972 -54.1749 66.4451 -175.9391 -176.2504 -55.6303 61.9855 68.1744 -171.2056 -53.5898 -178.365 0.4984 1.1883 -179.9483 0.3613 -178.734 -179.2073 1.6974 71.7133 -110.5936 -108.7288 68.9643 -56.0839 -175.0221 68.6603 -178.3248 62.7369 -53.5806 57.4429 -61.4953 -177.8129 176.135 -64.4952 57.4035 -62.3324 57.0373 178.936 60.9271 -179.7031 -57.8044 55.4341 -62.2738 174.6424 -67.5265 174.7656 51.6818 175.1543 57.4464 -65.6374 175.9384 -5.4216 -0.9446 177.6954 1.7803 -177.7631 178.78 -0.7634 -179.1958 1.969 2.1591 -176.6761 179.8703 -0.4728 -1.2591 178.3978 -178.0821 0.3899 1.4572 179.9292 -0.4168 -178.9195 179.9118 1.409 178.9192 -0.3318 -1.4268 179.3222 -178.0729 2.0707 1.1179 -178.7385 -1.2136 178.6576 177.8613 -2.2675 -166.4775 14.8291 13.662 -165.0314 -2.3435 178.2941 179.9046 0.5422 -177.5848 2.4028 0.1513 -179.8611 179.8283 0.503 -0.8108 179.864 -0.5297 179.8556 179.4828 -0.1319 -179.7005 0.4107 -0.3792 179.732 -179.6433 0.2448 -0.0228 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 399.23820959999966 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;1;2;3;7;8;9;4;5;6;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nF0F0F0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6775,-.3882,-1.6254;5.9385,-7.18,-.7915;4.7889,-8.2617,3.6142;7.1907,-1.7394,-2.9806;9.8437,-4.8282,-2.0786;9.6125,-2.8409,-3.0151;1.8045,-2.206,.5639;-.089,-1.5076,2.6133;6.1168,-4.4505,-.164;.3088,-2.9265,2.5745;1.5866,-3.1016,1.7028;.8794,-1.0983,.3613;-.3833,-1.0228,1.2548;2.9903,-2.3215,-.2183;.5034,-3.4585,4.0178;3.9067,-3.3882,.0015;5.2152,-3.4688,-.538;3.4055,-1.3909,-1.2175;5.5861,-2.4919,-1.4995;4.6636,-1.4785,-1.8424;6.8685,-2.5702,-2.0972;7.3617,-4.5008,-.7351;7.7852,-3.5844,-1.7238;5.8238,-5.4175,.7887;5.7303,-6.7876,.4371;5.5799,-5.0493,2.1351;9.0888,-3.721,-2.2932;5.3951,-7.7548,1.4029;5.2114,-6.0111,3.0922;5.125,-7.3665,2.7276;-.9565,-1.4647,3.1289;.7163,-.9904,2.9358;-.5125,-3.4704,2.1079;1.4992,-4.0832,1.237;2.429,-2.8827,2.3589;1.4762,-.2195,.6054;.5212,-1.2481,-.6573;-1.1142,-1.7207,.8462;-.6399,.0305,1.3685;.5019,-4.5484,4.0065;1.4546,-3.1005,4.4118;-.3094,-3.1005,4.6497;3.5792,-4.212,.6357;4.9286,-.7477,-2.6064;8.032,-5.2899,-.3942;5.6775,-4.0075,2.4401;5.3444,-8.8073,1.1243;4.993,-5.7063,4.1157; 0.000000 7.580111 0.000000 9.690336 4.679979 0.000000 4.902170 5.996682 9.581226 0.000000 8.442336 4.736899 8.351515 4.170431 0.000000 7.486056 6.105018 9.828567 2.660730 2.209094 0.000000 2.976424 6.608178 7.408279 6.464647 8.859276 8.612593 0.000000 5.183945 8.949875 8.391254 9.183679 11.476025 11.294982 2.876371 0.000000 5.519640 2.806425 5.528434 4.054154 4.206885 4.789531 4.915633 7.408542 0.000000 5.449047 7.817693 7.043927 8.923469 10.778767 10.854027 2.607456 1.474068 6.599623 0.000000 4.430446 6.464876 6.366725 7.429351 9.244438 9.313525 1.465153 2.485438 5.082066 1.556688 0.000000 2.771998 7.994380 8.785171 7.170140 10.011124 9.523799 1.457303 2.485410 6.240431 2.926777 2.512505 0.000000 4.250485 9.058945 9.204366 8.707337 11.409836 11.020618 2.581472 1.472180 7.484243 2.417557 2.898719 1.548762 0.000000 2.411503 5.711881 7.294418 5.060834 7.530773 7.207284 1.425229 4.261796 3.782895 3.918694 2.503893 2.507580 3.903619 0.000000 6.782222 8.155958 6.449721 9.831196 11.237570 11.524718 3.897600 2.475757 7.069790 1.550517 2.580690 4.368296 3.788554 5.042015 0.000000 3.627341 4.374337 6.130319 4.732386 6.453486 6.477273 2.476550 5.130747 2.457681 4.447335 2.891318 3.812822 5.056752 1.423358 5.264834 0.000000 4.136730 3.789526 6.355620 3.586042 5.064007 5.085937 3.800216 6.473946 1.384336 5.835619 4.280508 5.022633 6.367161 2.523605 6.554106 1.417598 0.000000 1.304516 6.333344 8.512738 4.190157 7.348900 6.622711 2.529989 5.186602 4.221601 5.130963 3.842252 2.993198 4.539069 1.427172 6.332898 2.392975 2.838038 0.000000 3.591902 4.754335 7.750849 2.309638 4.890809 4.316280 4.317409 7.077563 2.429203 6.681064 5.159722 5.249551 6.736409 2.899793 7.563670 2.424180 1.420014 2.459053 0.000000 2.276126 5.936042 8.706399 2.783773 6.173218 5.265181 3.807099 6.514786 3.709594 6.369471 4.966977 4.395573 5.939057 2.479586 7.454520 2.760371 2.442739 1.407513 1.412640 0.000000 4.748495 4.880633 8.326960 1.254723 3.735053 2.906075 5.732187 8.469089 2.799610 8.061105 6.528469 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1.42820 1.43125 1.43625 1.44877 1.46103 1.47922 1.48521 1.49897 1.50378 1.51204 1.52507 1.54458 1.57971 1.58861 1.60927 1.61237 1.64359 1.64853 1.66933 1.67607 1.69780 1.70092 1.71725 1.71927 1.72180 1.72739 1.72979 1.73465 1.74363 1.74688 1.76072 1.76603 1.77499 1.78631 1.79382 1.79912 1.80519 1.80811 1.81331 1.81752 1.82096 1.82525 1.83475 1.84509 1.84617 1.85084 1.85908 1.86699 1.87574 1.88065 1.88692 1.89357 1.89858 1.89989 1.90709 1.90785 1.91291 1.91878 1.92643 1.92753 1.93698 1.94043 1.94576 1.95345 1.95467 1.96429 1.96703 1.98228 1.99093 1.99454 2.00949 2.02278 2.02705 2.03457 2.04371 2.04872 2.05799 2.06564 2.07718 2.08090 2.09442 2.10608 2.11168 2.11858 2.12249 2.13895 2.15435 2.15951 2.16451 2.17182 2.17752 2.18917 2.20321 2.21167 2.22629 2.23123 2.23608 2.24230 2.24442 2.25725 2.26360 2.27637 2.28812 2.29092 2.29483 2.30030 2.30896 2.31740 2.32193 2.33407 2.34852 2.35309 2.35851 2.37257 2.37729 2.38272 2.39066 2.39421 2.41164 2.42388 2.43827 2.44533 2.45012 2.45519 2.46781 2.48149 2.49296 2.49620 2.50985 2.52556 2.52986 2.53588 2.53949 2.54851 2.56146 2.57278 2.57769 2.58029 2.58736 2.60373 2.60873 2.62866 2.63576 2.63946 2.65951 2.67821 2.68194 2.69427 2.69825 2.70243 2.71414 2.72009 2.73770 2.74366 2.75564 2.75824 2.76810 2.77100 2.77856 2.78761 2.79750 2.80665 2.81104 2.82795 2.83031 2.84745 2.85316 2.85988 2.87877 2.90033 2.92106 2.93239 2.93900 2.94223 2.96389 2.96847 2.99308 3.00208 3.02623 3.03648 3.04272 3.06066 3.07536 3.08909 3.10634 3.12185 3.13978 3.15866 3.17257 3.19901 3.20882 3.21666 3.25856 3.26567 3.28131 3.28851 3.29796 3.32813 3.34516 3.37843 3.41245 3.43901 3.45051 3.45475 3.46364 3.47482 3.49032 3.53318 3.60594 3.69591 3.77302 3.91021 4.00162 4.07787 4.08089 4.11933 4.12599 4.13195 4.15524 4.16295 4.19459 4.24428 4.32611 4.35457 4.38191 4.39970 4.41964 4.45194 4.46874 4.47985 4.48691 4.53475 4.60973 4.64812 4.70291 4.71140 4.74485 4.89575 5.30010 5.68112 5.73364 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 F F F O O O N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.304117 -0.284795 -0.294851 -0.588461 -0.665598 -0.647180 -0.535011 -0.482771 -0.615118 -0.002319 -0.033752 -0.069808 -0.089260 0.243796 -0.341847 -0.162294 0.303778 0.335539 0.005277 -0.196383 0.352019 0.100448 -0.090475 0.105522 0.378364 -0.076347 0.476657 -0.204053 -0.155962 0.370438 0.376629 0.365261 0.183063 0.164622 0.134671 0.138610 0.167201 0.188653 0.186808 0.158299 0.145784 0.147119 0.128000 0.119051 0.140116 0.142019 0.146684 0.135972 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -45.4386 6.8537 32.5453 56.3102 -574.9124 -203.5915 -195.9157 163.8359 172.0011 -92.7414 -250.1059 121.2150 128.8909 163.8359 172.0011 -92.7414 -6203.7611 2040.3963 182.3537 -1456.0743 2190.6835 1520.2410 -1279.9409 747.9700 286.8886 -605.0383 -66778.7988 -18534.0309 -5222.7396 25184.7215 15005.9256 13011.4247 -1.4503 2859.9039 538.4490 -14773.1545 -10149.5276 -4346.5140 -5202.0333 2668.6153 4925.0943 0 -1500.5420565 3.203E-9 6.787E-6 -185.9475772,90.1203857,95.8271915,121.8079562,127.8785776,-68.9509798 C01[X(C21H18F3N3O3)] -17.8769307 2.6964356 12.8043079 0.000007924 0.000012111 0.000010215 -0.000004660 0.000001920 -0.000011179 -0.000011472 -0.000018212 -0.000015057 0.000006807 0.000011193 0.000008913 -0.000000146 0.000000964 -0.000001072 0.000004442 0.000006308 0.000006535 0.000002786 0.000003696 0.000003653 0.000001949 0.000001704 0.000002547 -0.000000976 -0.000001509 -0.000001125 -0.000000458 0.000002750 -0.000002028 -0.000000193 0.000000697 -0.000001065 0.000004763 0.000002907 0.000008523 0.000004459 0.000003611 0.000008704 0.000003280 0.000004638 0.000004308 -0.000003059 -0.000000739 -0.000006967 0.000000866 0.000001231 0.000001362 0.000001475 0.000002208 0.000001703 0.000005363 0.000009050 0.000007476 0.000003614 0.000006364 0.000005240 0.000006091 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0.000000956 -0.000009740 -0.000006626 -0.000017315 -0.000007550 -0.000020719 -0.000005509 399.23820959999966 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;1;2;3;7;8;9;4;5;6;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nF0F0F0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3377,-.6629,-1.6147;4.2953,-6.4003,.0012;5.671,-7.6853,4.3127;6.7359,-2.0583,-3.4737;9.4994,-5.1481,-2.2419;9.3993,-3.2726,-3.4909;1.8415,-2.1424,.6594;-.3936,-1.7526,2.3928;6.161,-4.351,-.0991;-.0416,-3.1447,1.8855;1.4613,-3.1923,1.5998;1.5535,-.8011,1.1853;.0656,-.6547,1.4627;3.0534,-2.3049,-.0433;-.4981,-4.1908,2.8927;4.0306,-3.2281,.3241;5.1875,-3.4137,-.4569;3.2864,-1.5522,-1.2202;5.4057,-2.6375,-1.6125;4.423,-1.6966,-1.9723;6.6247,-2.7644,-2.4574;7.2905,-4.4801,-.866;7.5877,-3.758,-1.9879;6.0219,-5.1835,1.0587;5.089,-6.2259,1.0731;6.8417,-5.0071,2.1767;8.9492,-4.0843,-2.6466;4.9477,-7.0758,2.1608;6.7367,-5.8509,3.2811;5.7882,-6.8672,3.2494;-1.4072,-1.6862,2.5262;.0187,-1.6134,3.3225;-.589,-3.243,.9449;1.6712,-4.1671,1.1546;2.0196,-3.133,2.5499;2.1329,-.6011,2.1013;1.827,-.049,.4475;-.5191,-.7583,.5482;-.1637,.2976,1.9413;-.302,-5.1853,2.4854;.0395,-4.0992,3.8412;-1.5716,-4.114,3.0851;3.9118,-3.7976,1.2354;4.5718,-1.1065,-2.8689;7.9929,-5.2392,-.5442;7.5657,-4.1996,2.1737;4.2178,-7.8757,2.1531;7.3684,-5.7249,4.152; Gaussian 16 GINC-ART ANDREA NEW-compound opt 6-31G** ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 399.23820959999966 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;1;2;3;7;8;9;4;5;6;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nF0F0F0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3377,-.6629,-1.6147;4.2953,-6.4003,.0012;5.671,-7.6853,4.3127;6.7359,-2.0583,-3.4737;9.4994,-5.1481,-2.2419;9.3993,-3.2726,-3.4909;1.8415,-2.1424,.6594;-.3936,-1.7526,2.3928;6.161,-4.351,-.0991;-.0416,-3.1447,1.8855;1.4613,-3.1923,1.5998;1.5535,-.8011,1.1853;.0656,-.6547,1.4627;3.0534,-2.3049,-.0433;-.4981,-4.1908,2.8927;4.0306,-3.2281,.3241;5.1875,-3.4137,-.4569;3.2864,-1.5522,-1.2202;5.4057,-2.6375,-1.6125;4.423,-1.6966,-1.9723;6.6247,-2.7644,-2.4574;7.2905,-4.4801,-.866;7.5877,-3.758,-1.9879;6.0219,-5.1835,1.0587;5.089,-6.2259,1.0731;6.8417,-5.0071,2.1767;8.9492,-4.0843,-2.6466;4.9477,-7.0758,2.1608;6.7367,-5.8509,3.2811;5.7882,-6.8672,3.2494;-1.4072,-1.6862,2.5262;.0187,-1.6134,3.3225;-.589,-3.243,.9449;1.6712,-4.1671,1.1546;2.0196,-3.133,2.5499;2.1329,-.6011,2.1013;1.827,-.049,.4475;-.5191,-.7583,.5482;-.1637,.2976,1.9413;-.302,-5.1853,2.4854;.0395,-4.0992,3.8412;-1.5716,-4.114,3.0851;3.9118,-3.7976,1.2354;4.5718,-1.1065,-2.8689;7.9929,-5.2392,-.5442;7.5657,-4.1996,2.1737;4.2178,-7.8757,2.1531;7.3684,-5.7249,4.152; NEW-compound opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 3 4 5 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 15 16 16 17 18 19 19 20 21 22 22 23 24 24 25 26 26 28 28 29 29 18 25 30 21 27 27 11 12 14 10 13 31 32 17 22 24 11 15 33 34 35 13 36 37 38 39 16 18 40 41 42 17 43 19 20 20 21 44 23 23 45 27 25 26 28 29 46 30 47 30 48 1.3589 1.3452 1.3467 1.2425 1.2643 1.2547 1.4599 1.4693 1.4103 1.5228 1.5105 1.0246 1.0265 1.3979 1.3713 1.4328 1.5306 1.5222 1.0927 1.092 1.1036 1.5205 1.1022 1.0885 1.0904 1.0901 1.3937 1.4163 1.0925 1.094 1.0933 1.4082 1.0812 1.4091 1.3705 1.4073 1.4886 1.0836 1.4611 1.367 1.0832 1.5472 1.399 1.3975 1.3875 1.3938 1.0845 1.391 1.0829 1.3905 1.0833 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 11 11 12 10 10 10 13 13 31 17 17 22 8 8 8 11 11 15 7 7 7 10 10 34 7 7 7 13 13 36 8 8 8 12 12 38 7 7 16 10 10 10 40 40 41 14 14 17 9 9 16 1 1 14 17 17 20 18 18 19 4 4 19 9 9 23 21 21 22 9 9 25 2 2 24 24 24 29 5 5 6 25 25 30 26 26 30 3 3 28 7 7 7 8 8 8 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 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 12 14 14 13 31 32 31 32 32 22 24 24 11 15 33 15 33 33 10 34 35 34 35 35 13 36 37 36 37 37 12 38 39 38 39 39 16 18 18 40 41 42 41 42 42 17 43 43 16 19 19 14 20 20 20 21 21 19 44 44 19 23 23 23 45 45 22 27 27 25 26 26 24 28 28 29 46 46 6 23 23 30 47 47 30 48 48 28 29 29 112.0212 117.5103 116.8718 112.8962 109.3446 109.4486 109.5018 109.6955 105.7008 119.5724 121.9237 118.5025 108.514 109.7832 104.6702 113.3644 109.1706 110.95 110.7066 109.2301 112.5945 107.0115 109.532 107.562 110.1836 111.1037 109.8088 110.2055 107.6403 107.8053 109.8649 106.5164 107.4954 111.264 111.7182 109.7788 123.1962 119.619 117.1122 108.9676 111.6387 111.2598 108.1358 107.807 108.9077 121.1445 119.6098 119.232 121.2341 118.1313 120.6247 118.3051 119.2482 122.4452 118.028 123.0413 118.9298 120.6118 120.7059 118.6651 119.2767 126.1759 114.5426 126.0426 115.72 118.2315 118.6576 125.9156 115.4267 120.3982 121.0719 118.4909 118.8069 119.027 122.1631 120.8769 118.906 120.2171 127.1313 115.0968 117.757 117.3954 121.0266 121.5744 118.4151 121.5107 120.0731 118.3103 119.0365 122.6531 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12 12 12 14 14 14 11 11 11 14 14 14 11 11 12 12 13 13 13 31 31 31 32 32 32 10 10 10 31 31 31 32 32 32 22 22 24 24 17 17 24 24 17 17 22 22 8 8 8 15 15 15 33 33 33 8 8 8 11 11 11 33 33 33 7 7 7 36 36 36 37 37 37 7 7 18 18 7 7 16 16 14 14 43 43 9 9 16 16 1 1 14 14 17 17 21 21 17 17 20 20 4 4 19 19 9 9 45 45 21 21 22 22 9 9 26 26 9 9 25 25 2 2 24 24 24 24 46 46 25 25 47 47 26 26 48 48 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 29 29 29 29 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 17 17 17 17 22 22 22 22 24 24 24 24 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 27 27 27 27 25 25 25 25 26 26 26 26 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 30 10 34 35 10 34 35 13 36 37 13 36 37 16 18 16 18 11 15 33 11 15 33 11 15 33 12 38 39 12 38 39 12 38 39 16 19 16 19 23 45 23 45 25 26 25 26 7 34 35 7 34 35 7 34 35 40 41 42 40 41 42 40 41 42 8 38 39 8 38 39 8 38 39 17 43 17 43 1 20 1 20 9 19 9 19 20 21 20 21 19 44 19 44 18 44 18 44 4 23 4 23 22 27 22 27 21 27 21 27 5 6 5 6 2 28 2 28 29 46 29 46 30 47 30 47 30 48 30 48 3 29 3 29 3 28 3 28 61.0084 178.5961 -61.9779 -159.4953 -41.9077 77.5183 -60.1992 62.2339 -178.5965 160.0258 -77.5411 41.6284 -15.1063 161.7021 122.4395 -60.7521 53.9238 178.3193 -62.5405 176.0875 -59.517 59.6232 -68.5638 55.8318 174.972 -54.1749 66.4451 -175.9391 -176.2504 -55.6303 61.9855 68.1744 -171.2056 -53.5898 -178.365 0.4984 1.1883 -179.9483 0.3613 -178.734 -179.2073 1.6974 71.7133 -110.5936 -108.7288 68.9643 -56.0839 -175.0221 68.6603 -178.3248 62.7369 -53.5806 57.4429 -61.4953 -177.8129 176.135 -64.4952 57.4035 -62.3324 57.0373 178.936 60.9271 -179.7031 -57.8044 55.4341 -62.2738 174.6424 -67.5265 174.7656 51.6818 175.1543 57.4464 -65.6374 175.9384 -5.4216 -0.9446 177.6954 1.7803 -177.7631 178.78 -0.7634 -179.1958 1.969 2.1591 -176.6761 179.8703 -0.4728 -1.2591 178.3978 -178.0821 0.3899 1.4572 179.9292 -0.4168 -178.9195 179.9118 1.409 178.9192 -0.3318 -1.4268 179.3222 -178.0729 2.0707 1.1179 -178.7385 -1.2136 178.6576 177.8613 -2.2675 -166.4775 14.8291 13.662 -165.0314 -2.3435 178.2941 179.9046 0.5422 -177.5848 2.4028 0.1513 -179.8611 179.8283 0.503 -0.8108 179.864 -0.5297 179.8556 179.4828 -0.1319 -179.7005 0.4107 -0.3792 179.732 -179.6433 0.2448 -0.0228 179.8652 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00206 0.00212 0.00333 0.00378 0.00506 0.00626 0.00820 0.00945 0.01051 0.01377 0.01408 0.01634 0.01646 0.01661 0.01723 0.01761 0.01838 0.01903 0.01936 0.02076 0.02084 0.02122 0.02233 0.02324 0.02385 0.02454 0.02559 0.02666 0.02874 0.02941 0.03267 0.03429 0.03446 0.03826 0.03960 0.04117 0.04362 0.04437 0.04458 0.04533 0.04539 0.04653 0.04795 0.05749 0.06031 0.06258 0.07160 0.07551 0.07693 0.08488 0.08833 0.09369 0.10044 0.10104 0.10698 0.10915 0.11443 0.11828 0.11942 0.12013 0.12217 0.12658 0.14759 0.15309 0.16059 0.16913 0.17292 0.18043 0.18206 0.18435 0.18580 0.18766 0.18913 0.19334 0.19895 0.20090 0.20182 0.20826 0.20986 0.21108 0.21386 0.22227 0.22830 0.23190 0.23493 0.23809 0.24981 0.25740 0.26442 0.28079 0.28282 0.29590 0.30592 0.30735 0.31531 0.31936 0.32662 0.33349 0.33820 0.34122 0.34327 0.34475 0.34813 0.34882 0.34969 0.35058 0.35223 0.35315 0.36138 0.36501 0.36632 0.36923 0.37038 0.37253 0.37664 0.38460 0.39397 0.39619 0.39995 0.41036 0.42273 0.42883 0.43034 0.43624 0.44814 0.46392 0.47000 0.47424 0.47560 0.48366 0.48741 0.49035 0.52049 0.52442 0.52920 0.57370 0.74139 0.75640 Angle between quadratic step and forces= 62.72 degrees. 1 2 0.00000338 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 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 2.56788 2.54198 2.54489 2.34802 2.38913 2.37113 2.75872 2.77648 2.66503 2.87775 2.85446 1.93615 1.93980 2.64166 2.59138 2.70763 2.89248 2.87660 2.06484 2.06357 2.08552 2.87333 2.08287 2.05701 2.06050 2.06008 2.63370 2.67636 2.06455 2.06745 2.06602 2.66105 2.04309 2.66273 2.58986 2.65941 2.81308 2.04774 2.76116 2.58320 2.04688 2.92375 2.64368 2.64095 2.62208 2.63392 2.04947 2.62858 2.04639 2.62765 2.04719 1.95514 2.05094 2.03980 1.97041 1.90842 1.91024 1.91117 1.91455 1.84483 2.08693 2.12797 2.06826 1.89393 1.91608 1.82684 1.97858 1.90539 1.93644 1.93219 1.90642 1.96515 1.86770 1.91169 1.87731 1.92307 1.93912 1.91653 1.92345 1.87868 1.88156 1.91750 1.85906 1.87615 1.94192 1.94985 1.91600 2.15018 2.08775 2.04399 1.90184 1.94846 1.94185 1.88733 1.88159 1.90080 2.11437 2.08758 2.08099 2.11593 2.06178 2.10530 2.06481 2.08127 2.13707 2.05998 2.14748 2.07572 2.10507 2.10672 2.07110 2.08177 2.20218 1.99915 2.19986 2.01970 2.06353 2.07097 2.19764 2.01458 2.10135 2.11310 2.06806 2.07357 2.07741 2.13215 2.10970 2.07530 2.09818 2.21886 2.00882 2.05525 2.04894 2.11231 2.12187 2.06673 2.12076 2.09567 2.06490 2.07758 2.14070 1.06480 3.11709 -1.08172 -2.78372 -0.73143 1.35295 -1.05067 1.08619 -3.11710 2.79298 -1.35335 0.72655 -0.26365 2.82223 2.13697 -1.06032 0.94115 3.11226 -1.09154 3.07331 -1.03877 1.04062 -1.19666 0.97445 3.05384 -0.94553 1.15969 -3.07072 -3.07615 -0.97093 1.08185 1.18987 -2.98810 -0.93532 -3.11306 0.00870 0.02074 -3.14069 0.00631 -3.11950 -3.12776 0.02963 1.25163 -1.93022 -1.89768 1.20365 -0.97885 -3.05471 1.19835 -3.11236 1.09497 -0.93516 1.00257 -1.07330 -3.10342 3.07414 -1.12565 1.00188 -1.08791 0.99549 3.12302 1.06338 -3.13641 -1.00888 0.96751 -1.08688 3.04808 -1.17856 3.05024 0.90202 3.05702 1.00263 -1.14559 3.07070 -0.09462 -0.01649 3.10137 0.03107 -3.10255 3.12030 -0.01332 -3.12756 0.03436 0.03768 -3.08358 3.13933 -0.00825 -0.02198 3.11363 -3.10812 0.00680 0.02543 3.14036 -0.00727 -3.12273 3.14005 0.02459 3.12273 -0.00579 -0.02490 3.12976 -3.10796 0.03614 0.01951 -3.11958 -0.02118 3.11816 3.10427 -0.03958 -2.90558 0.25882 0.23845 -2.88034 -0.04090 3.11182 3.13993 0.00946 -3.09944 0.04194 0.00264 -3.13917 3.13860 0.00878 -0.01415 3.13922 -0.00924 3.13907 3.13257 -0.00230 -3.13637 0.00717 -0.00662 3.13692 -3.13537 0.00427 -0.00040 3.13924 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 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2.59138 2.70763 2.89248 2.87660 2.06484 2.06357 2.08552 2.87333 2.08287 2.05701 2.06050 2.06008 2.63370 2.67636 2.06455 2.06745 2.06602 2.66105 2.04309 2.66273 2.58986 2.65941 2.81309 2.04774 2.76116 2.58320 2.04688 2.92375 2.64368 2.64095 2.62208 2.63392 2.04947 2.62858 2.04639 2.62765 2.04719 1.95514 2.05094 2.03980 1.97041 1.90842 1.91024 1.91117 1.91455 1.84483 2.08693 2.12797 2.06826 1.89393 1.91608 1.82684 1.97858 1.90539 1.93644 1.93219 1.90642 1.96515 1.86770 1.91169 1.87731 1.92307 1.93912 1.91653 1.92345 1.87868 1.88156 1.91750 1.85906 1.87615 1.94192 1.94985 1.91600 2.15018 2.08774 2.04399 1.90184 1.94846 1.94185 1.88733 1.88159 1.90080 2.11437 2.08758 2.08099 2.11593 2.06178 2.10530 2.06481 2.08127 2.13707 2.05998 2.14748 2.07572 2.10507 2.10672 2.07110 2.08177 2.20219 1.99915 2.19986 2.01969 2.06353 2.07097 2.19764 2.01458 2.10134 2.11310 2.06806 2.07357 2.07741 2.13215 2.10970 2.07530 2.09818 2.21886 2.00882 2.05525 2.04894 2.11231 2.12187 2.06673 2.12076 2.09567 2.06490 2.07758 2.14070 1.06480 3.11709 -1.08172 -2.78372 -0.73143 1.35295 -1.05067 1.08619 -3.11710 2.79298 -1.35335 0.72655 -0.26365 2.82223 2.13697 -1.06033 0.94115 3.11226 -1.09154 3.07331 -1.03876 1.04062 -1.19666 0.97445 3.05384 -0.94553 1.15968 -3.07072 -3.07615 -0.97093 1.08185 1.18987 -2.98810 -0.93532 -3.11306 0.00870 0.02073 -3.14069 0.00631 -3.11950 -3.12775 0.02963 1.25164 -1.93022 -1.89767 1.20366 -0.97885 -3.05471 1.19835 -3.11236 1.09496 -0.93516 1.00257 -1.07330 -3.10342 3.07413 -1.12565 1.00188 -1.08791 0.99549 3.12302 1.06338 -3.13641 -1.00888 0.96751 -1.08688 3.04809 -1.17856 3.05024 0.90202 3.05702 1.00263 -1.14558 3.07070 -0.09463 -0.01649 3.10137 0.03107 -3.10255 3.12030 -0.01333 -3.12756 0.03437 0.03768 -3.08358 3.13933 -0.00825 -0.02198 3.11363 -3.10812 0.00681 0.02543 3.14036 -0.00727 -3.12273 3.14005 0.02459 3.12273 -0.00579 -0.02490 3.12977 -3.10796 0.03614 0.01951 -3.11958 -0.02118 3.11817 3.10427 -0.03957 -2.90558 0.25882 0.23845 -2.88034 -0.04090 3.11182 3.13993 0.00946 -3.09944 0.04194 0.00264 -3.13917 3.13859 0.00878 -0.01415 3.13922 -0.00924 3.13907 3.13257 -0.00230 -3.13637 0.00717 -0.00662 3.13691 -3.13537 0.00427 -0.00040 3.13924 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000021 0.000003 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -7.832620e-12 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 3 4 5 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 15 16 16 17 18 19 19 20 21 22 22 23 24 24 25 26 26 28 28 29 29 18 25 30 21 27 27 11 12 14 10 13 31 32 17 22 24 11 15 33 34 35 13 36 37 38 39 16 18 40 41 42 17 43 19 20 20 21 44 23 23 45 27 25 26 28 29 46 30 47 30 48 1.3589 1.3452 1.3467 1.2425 1.2643 1.2547 1.4599 1.4693 1.4103 1.5228 1.5105 1.0246 1.0265 1.3979 1.3713 1.4328 1.5306 1.5222 1.0927 1.092 1.1036 1.5205 1.1022 1.0885 1.0904 1.0901 1.3937 1.4163 1.0925 1.094 1.0933 1.4082 1.0812 1.4091 1.3705 1.4073 1.4886 1.0836 1.4611 1.367 1.0832 1.5472 1.399 1.3975 1.3875 1.3938 1.0845 1.391 1.0829 1.3905 1.0833 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 11 11 12 10 10 10 13 13 31 17 17 22 8 8 8 11 11 15 7 7 7 10 10 34 7 7 7 13 13 36 8 8 8 12 12 38 7 7 16 10 10 10 40 40 41 14 14 17 9 9 16 1 1 14 17 17 20 18 18 19 4 4 19 9 9 23 21 21 22 9 9 25 2 2 24 24 24 29 5 5 6 25 25 30 26 26 30 3 3 28 7 7 7 8 8 8 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 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 12 14 14 13 31 32 31 32 32 22 24 24 11 15 33 15 33 33 10 34 35 34 35 35 13 36 37 36 37 37 12 38 39 38 39 39 16 18 18 40 41 42 41 42 42 17 43 43 16 19 19 14 20 20 20 21 21 19 44 44 19 23 23 23 45 45 22 27 27 25 26 26 24 28 28 29 46 46 6 23 23 30 47 47 30 48 48 28 29 29 112.0212 117.5103 116.8718 112.8962 109.3446 109.4486 109.5018 109.6955 105.7008 119.5724 121.9237 118.5025 108.514 109.7832 104.6702 113.3644 109.1706 110.95 110.7066 109.2301 112.5945 107.0115 109.532 107.562 110.1836 111.1037 109.8088 110.2055 107.6403 107.8053 109.8649 106.5164 107.4954 111.264 111.7182 109.7788 123.1962 119.619 117.1122 108.9676 111.6387 111.2598 108.1358 107.807 108.9077 121.1445 119.6098 119.232 121.2341 118.1313 120.6247 118.3051 119.2482 122.4452 118.028 123.0413 118.9298 120.6118 120.7059 118.6651 119.2767 126.1759 114.5426 126.0426 115.72 118.2315 118.6576 125.9156 115.4267 120.3982 121.0719 118.4909 118.8069 119.027 122.1631 120.8769 118.906 120.2171 127.1313 115.0968 117.757 117.3954 121.0266 121.5744 118.4151 121.5107 120.0731 118.3103 119.0365 122.6531 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 14 14 14 11 11 11 14 14 14 11 11 12 12 13 13 13 31 31 31 32 32 32 10 10 10 31 31 31 32 32 32 22 22 24 24 17 17 24 24 17 17 22 22 8 8 8 15 15 15 33 33 33 8 8 8 11 11 11 33 33 33 7 7 7 36 36 36 37 37 37 7 7 18 18 7 7 16 16 14 14 43 43 9 9 16 16 1 1 14 14 17 17 21 21 17 17 20 20 4 4 19 19 9 9 45 45 21 21 22 22 9 9 26 26 9 9 25 25 2 2 24 24 24 24 46 46 25 25 47 47 26 26 48 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 29 29 29 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 17 17 17 17 22 22 22 22 24 24 24 24 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 27 27 27 27 25 25 25 25 26 26 26 26 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 10 34 35 10 34 35 13 36 37 13 36 37 16 18 16 18 11 15 33 11 15 33 11 15 33 12 38 39 12 38 39 12 38 39 16 19 16 19 23 45 23 45 25 26 25 26 7 34 35 7 34 35 7 34 35 40 41 42 40 41 42 40 41 42 8 38 39 8 38 39 8 38 39 17 43 17 43 1 20 1 20 9 19 9 19 20 21 20 21 19 44 19 44 18 44 18 44 4 23 4 23 22 27 22 27 21 27 21 27 5 6 5 6 2 28 2 28 29 46 29 46 30 47 30 47 30 48 30 48 3 29 3 29 3 28 3 61.0084 178.5961 -61.9779 -159.4953 -41.9077 77.5183 -60.1992 62.2339 -178.5965 160.0258 -77.5411 41.6284 -15.1063 161.7021 122.4395 -60.7521 53.9238 178.3193 -62.5405 176.0875 -59.517 59.6232 -68.5638 55.8318 174.972 -54.1749 66.4451 -175.9391 -176.2504 -55.6303 61.9855 68.1744 -171.2056 -53.5898 -178.365 0.4984 1.1883 -179.9483 0.3613 -178.734 -179.2073 1.6974 71.7133 -110.5936 -108.7288 68.9643 -56.0839 -175.0221 68.6603 -178.3248 62.7369 -53.5806 57.4429 -61.4953 -177.8129 176.135 -64.4952 57.4035 -62.3324 57.0373 178.936 60.9271 -179.7031 -57.8044 55.4341 -62.2738 174.6424 -67.5265 174.7656 51.6818 175.1543 57.4464 -65.6374 175.9384 -5.4216 -0.9446 177.6954 1.7803 -177.7631 178.78 -0.7634 -179.1958 1.969 2.1591 -176.6761 179.8703 -0.4728 -1.2591 178.3978 -178.0821 0.3899 1.4572 179.9292 -0.4168 -178.9195 179.9118 1.409 178.9192 -0.3318 -1.4268 179.3222 -178.0729 2.0707 1.1179 -178.7385 -1.2136 178.6576 177.8613 -2.2675 -166.4775 14.8291 13.662 -165.0314 -2.3435 178.2941 179.9046 0.5422 -177.5848 2.4028 0.1513 -179.8611 179.8283 0.503 -0.8108 179.864 -0.5297 179.8556 179.4828 -0.1319 -179.7005 0.4107 -0.3792 179.732 -179.6433 0.2448 -0.0228 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-31G(d,p) (6D, 7F) 48 48 48 1.00e+00 60 F 0.000000 6.273820 0.000000 9.775418 4.704576 0.000000 4.974590 6.073240 9.665638 0.000000 8.473502 5.803606 8.003494 4.324538 0.000000 7.758643 6.930260 9.709207 2.927227 2.255647 0.000000 2.758011 4.958272 7.663919 6.406575 8.723267 8.696147 0.000000 4.970680 7.021857 8.698370 9.237853 11.440304 11.525144 2.855197 0.000000 5.524187 2.773195 5.551706 4.120046 4.046203 4.811872 4.910345 7.478209 0.000000 4.906312 5.740992 7.690451 8.708369 10.586811 10.865261 2.460521 1.522837 6.623198 0.000000 4.183149 4.569289 6.728183 7.405855 9.121086 9.430442 1.459851 2.478340 5.129891 1.530634 0.000000 2.911064 6.345999 8.609748 7.081247 9.684047 9.462183 1.469251 2.480818 5.956629 2.920138 2.428644 0.000000 3.825253 7.282765 9.432551 8.416016 11.086509 10.886167 2.451983 1.510513 7.297642 2.527959 2.899377 1.520502 0.000000 2.382731 4.279866 7.401082 5.038730 7.380314 7.286507 1.410276 4.256896 3.721180 3.742310 2.453973 2.453710 3.730642 0.000000 6.387846 6.018299 7.230910 9.869598 11.279659 11.813251 3.828502 2.491065 7.302085 1.522230 2.551089 4.314442 3.855794 4.978974 0.000000 3.633876 3.199604 6.202132 4.807264 6.338628 6.586276 2.466474 5.101970 2.445105 4.362157 2.868795 3.573314 4.862100 1.393692 5.294726 0.000000 4.126621 3.150505 6.421003 3.651745 4.978575 5.192681 3.749479 6.482992 1.397907 5.736190 4.261905 4.767568 6.126277 2.440361 6.644598 1.408166 0.000000 1.358865 5.100397 8.597323 4.151267 7.250915 6.744129 2.443146 5.161031 4.165745 4.822592 3.738066 3.058377 4.286787 1.416266 6.180689 2.397348 2.768063 0.000000 3.648467 4.242127 7.788357 2.359849 4.843352 4.458806 4.255580 7.103284 2.407701 6.493568 5.117064 5.102920 6.473337 2.847141 7.587110 2.447432 1.409059 2.413089 0.000000 2.354696 5.102568 8.770602 2.781093 6.144603 5.436352 3.713293 6.500486 3.684517 6.075558 4.875268 4.359637 5.645412 2.442684 7.355712 2.787989 2.414446 1.370493 1.407301 0.000000 4.848170 4.968927 8.423670 1.242518 3.740635 3.004136 5.742850 8.590941 2.879882 7.965263 6.580583 6.545351 7.927113 4.335117 9.021779 3.831554 2.547311 3.760893 1.488620 2.494651 0.000000 6.297716 3.661996 6.301949 3.601775 2.686767 3.577102 6.122335 8.780845 1.371299 7.944425 6.458893 7.117341 8.500277 4.833359 8.652945 3.689221 2.393057 4.972974 2.739512 4.146624 2.432957 0.000000 6.105853 4.666755 7.667823 2.412890 2.377283 2.403413 6.529763 9.322748 2.440278 8.578293 7.122120 7.431386 8.838502 5.143294 9.454576 4.275428 2.867643 4.894512 2.481503 3.776957 1.461142 1.366969 0.000000 6.415287 2.362234 4.119508 5.551522 4.794626 5.979809 5.184914 7.396514 1.432817 6.450313 5.005611 6.260080 7.493347 4.279370 6.845369 2.885884 2.474950 5.085516 3.741291 4.888990 4.310255 2.410112 3.710286 0.000000 6.763191 1.345159 3.600462 6.383952 5.621627 6.937713 5.233784 7.197921 2.457366 6.039636 4.758152 6.476235 7.511629 4.556845 6.218372 3.266209 3.202993 5.509286 4.493284 5.498468 5.177335 3.413882 4.658822 1.398974 0.000000 7.316563 3.627427 3.620199 6.374411 5.158219 6.455381 5.959053 7.936414 2.464344 7.136762 5.707392 6.829250 8.085044 5.155728 7.419660 3.807729 3.494402 6.009546 4.694142 5.832972 5.152782 3.120429 4.411470 1.397530 2.403220 0.000000 7.515430 5.833803 8.493831 3.112451 1.264272 1.254747 8.075852 10.868244 3.786116 10.112237 8.654188 8.953179 10.371357 6.686072 10.951999 5.809473 4.403856 6.364957 3.964701 5.161610 2.679715 2.465462 1.547182 4.848375 5.772700 5.343889 0.000000 7.886140 2.355004 2.350572 7.753722 6.619470 8.137774 6.020051 7.544447 3.742141 6.357896 5.248895 7.200315 8.096459 5.586439 6.206098 4.361100 4.507840 6.685880 5.843446 6.803952 6.536641 4.624667 5.932086 2.439073 1.387547 2.804793 6.933395 0.000000 8.380603 4.125505 2.358991 7.746628 6.215253 7.719926 6.677483 8.271932 3.742527 7.430790 6.141984 7.533845 8.649284 6.098559 7.432938 4.790125 4.723567 7.116467 6.003697 7.085849 6.516784 4.402702 5.732974 2.427982 2.780365 1.393810 6.569103 2.440381 0.000000 8.605707 3.605231 1.346699 8.320062 6.847080 8.449480 6.678929 8.068843 4.205074 7.050108 5.911651 7.680582 8.633390 6.255876 6.841606 4.988927 5.101375 7.381403 6.455592 7.474300 7.078119 4.989142 6.351015 2.772813 2.374084 2.391792 7.245639 1.390985 1.390493 0.000000 5.676180 7.817763 9.448921 10.121618 12.396537 12.470114 3.774564 1.024567 8.442251 2.098197 3.369744 3.368566 2.089185 5.184816 2.689540 6.066058 7.441413 6.006985 8.028043 7.363961 9.513715 9.744884 10.275175 8.341223 8.057353 8.899136 11.822160 8.340615 9.178090 8.896022 0.000000 5.536942 7.227459 8.354525 9.565933 11.547364 11.712069 3.270299 1.026498 7.545241 2.100880 2.746308 2.753749 2.092959 4.584387 2.663631 5.262492 6.651547 5.596261 7.377206 6.887664 8.852802 8.867978 9.491647 7.342288 7.214123 7.706075 11.022231 7.448683 7.942920 7.803544 1.634826 0.000000 4.666245 5.891994 8.382339 8.636023 10.749911 10.929018 2.683295 2.087045 6.919536 1.092665 2.152946 3.257422 2.719567 3.888900 2.168071 4.661168 5.946648 4.750296 6.545437 6.001767 7.990110 8.178964 8.702039 6.890705 6.415094 7.735881 10.226578 6.842771 8.119341 7.688529 2.365059 2.945842 0.000000 4.515817 3.633697 6.192730 7.177691 8.589505 9.061192 2.091342 3.409685 4.665208 2.124450 1.091992 3.368238 3.874262 2.610271 2.779817 2.671806 3.940749 3.884133 4.893155 4.842875 6.288988 5.979731 6.711828 4.468865 3.990826 5.337062 8.211280 4.495380 5.745957 5.350535 4.184807 3.735274 2.450768 0.000000 4.852494 4.727634 6.096211 7.725412 9.108772 9.537903 2.141754 2.784490 5.064805 2.165713 1.103608 2.741790 3.338002 2.911952 2.752311 3.001274 4.376757 4.279893 5.388583 5.318833 6.812932 6.423810 7.210209 4.737773 4.600896 5.186899 8.713650 4.926529 5.492935 5.351232 3.719789 2.628671 3.064765 1.771345 0.000000 3.722175 6.535902 8.221618 7.375001 9.685243 9.550393 2.130662 2.791839 5.926998 3.353434 2.723449 1.102206 2.164362 2.889551 4.520507 3.696078 4.877131 3.642425 5.352585 4.799836 6.755571 7.102955 7.512851 6.099970 6.436961 6.449096 9.007558 7.060340 7.081464 7.344622 3.727071 2.643169 3.965590 3.718356 2.573885 0.000000 2.211436 6.828715 9.382420 6.596165 9.596845 9.123702 2.104173 3.408506 6.131044 3.891450 3.367806 1.088523 2.121306 2.614162 5.342303 3.870131 4.840738 2.677781 4.873466 3.912637 6.231345 7.156070 7.271438 6.658361 7.013308 7.260826 8.751095 7.877188 8.111484 8.368373 4.178792 3.739446 4.035637 4.181314 3.737463 1.770165 0.000000 3.584552 7.437107 10.023608 8.396477 11.288338 11.000543 2.738741 2.099289 7.612558 2.776893 3.309441 2.168724 1.090368 3.937605 4.156810 5.181756 6.374014 4.270819 6.580541 5.626532 8.005800 8.765949 9.008426 7.913778 7.849927 8.653647 10.531752 8.508660 9.276299 9.186791 2.358430 2.952484 2.517121 4.096966 4.011381 3.077392 2.453138 0.000000 4.452486 8.276995 10.168294 9.081604 11.854535 11.563116 3.408435 2.111907 8.110144 3.444887 3.864792 2.174187 1.090147 4.589208 4.600281 5.712967 6.939820 5.031859 7.229230 6.350589 8.649071 9.288249 9.590152 8.311585 8.420234 8.790336 11.103748 8.974461 9.338844 9.405852 2.413317 2.364927 3.702594 4.890705 4.111705 2.471379 2.512865 1.783756 0.000000 6.650600 5.364892 6.727953 9.737526 10.881842 11.553745 4.145849 3.435177 7.010371 2.142863 2.804570 4.935037 4.659205 5.094085 1.092511 5.222373 6.475357 6.309305 7.474005 7.373402 8.847029 8.329082 9.181220 6.482741 5.669147 7.152513 10.636370 5.589091 7.114640 6.364111 3.669753 3.682767 2.495608 2.588614 3.099333 5.204997 5.921818 4.837182 5.511593 0.000000 6.845191 6.176839 6.693073 10.124940 11.295777 11.918476 4.147308 2.791329 7.284417 2.177695 2.805006 4.497053 4.186030 5.233811 1.094047 5.390570 6.741409 6.530500 7.789444 7.667091 9.209725 8.653313 9.543151 6.686342 6.138638 7.061517 11.021546 5.981193 6.945134 6.407798 3.105537 2.539435 3.084859 3.144015 2.553783 4.432475 5.578256 4.724096 4.794008 1.770485 0.000000 7.020024 7.011290 8.168023 10.782269 12.329347 12.818450 4.628230 2.728214 8.365903 2.172410 3.500619 4.934656 4.156932 5.869452 1.093290 6.308164 7.663050 6.978448 8.539881 8.207069 9.985971 9.709846 10.476433 7.931621 7.271263 8.509162 11.980793 7.219938 8.490128 7.859585 2.496701 2.972993 2.510883 3.774270 3.761044 5.199276 5.918816 4.336377 4.769991 1.766183 1.779721 0.000000 4.519627 2.905968 5.261071 5.759833 6.718364 7.261283 2.712505 4.904875 2.673198 4.059413 2.550307 3.813607 4.972198 2.144822 4.727453 1.081155 2.153785 3.385667 3.418750 3.868431 4.697202 4.036939 4.889150 2.530666 2.703484 3.306498 6.366066 3.560327 4.047290 4.123033 5.866549 4.927845 4.544134 2.272344 2.397962 3.759265 4.361116 5.416911 5.820528 4.609138 4.677219 5.795634 0.000000 2.600193 6.028101 9.801212 2.440227 6.403817 5.327597 4.580019 7.263484 4.552363 6.931266 5.830500 5.063640 6.266750 3.424261 8.271221 3.871586 3.394105 2.137555 2.148894 1.083616 2.670649 4.773232 4.111214 5.843856 6.481914 6.769384 5.298825 7.814810 8.063355 8.491081 8.074180 7.702073 6.763393 5.828334 6.323304 5.559364 4.432909 6.141329 6.894512 8.310136 8.632705 9.068433 4.952034 0.000000 7.353217 3.913805 5.913014 4.503372 2.271546 3.811685 6.991346 9.545434 2.083964 8.651277 7.172732 8.009691 9.374823 5.767177 9.220030 4.527498 3.348144 6.016825 3.821526 5.228224 3.414212 1.083164 2.107759 2.541155 3.467293 2.963536 2.582327 4.468023 4.072453 4.680016 10.507802 9.575337 8.935949 6.633224 7.049139 7.927839 8.120364 9.681279 10.166812 8.830952 9.153622 10.291623 4.679802 5.846995 0.000000 7.361513 4.500944 4.507255 6.096402 4.912827 6.025697 6.268303 8.329802 2.676106 7.685549 6.213483 6.976686 8.326050 5.372712 8.095808 4.106261 3.632247 6.069515 4.630434 5.773280 4.938799 3.064952 4.185030 2.143495 3.383981 1.084532 5.016175 3.889255 2.154172 3.381258 9.324965 8.060169 8.302032 5.982049 5.660264 6.516883 7.289709 8.935849 8.945524 7.935288 7.709422 9.183043 3.793785 6.630079 2.941106 0.000000 8.351924 2.610261 2.609962 8.476033 7.392590 8.938205 6.383452 7.669009 4.612115 6.371555 5.462439 7.621384 8.358241 6.100336 6.030357 4.998026 5.259417 7.227235 6.559654 7.432509 7.292072 5.485064 6.742394 3.420530 2.155675 3.887694 7.732884 1.082903 3.422942 2.164471 8.371940 7.629999 6.784287 4.608225 5.242382 7.567660 8.359559 8.698919 9.276018 5.270334 5.879642 6.966759 4.191248 8.436055 5.336438 4.972151 0.000000 9.175368 5.208645 2.598098 8.485012 6.764284 8.279677 7.455201 8.895086 4.627909 8.167261 6.915349 8.176796 9.288230 6.922239 8.113070 5.659333 5.598240 7.933153 6.827468 7.900032 7.280233 5.170693 6.451052 3.416847 3.863486 2.166721 7.170176 3.413132 1.083328 2.148664 9.796265 8.462400 8.931180 6.623444 6.155891 7.607239 8.754849 9.993434 9.894002 7.867896 7.513570 9.146455 4.916253 8.856866 4.762385 2.505877 4.306723 0.000000 0.1785646 0.1119181 0.0732582 1 -1500.54205652 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 4.67D-14 1.00D-09 XBig12= 3.10D+02 8.14D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 4.67D-14 1.00D-09 XBig12= 4.97D+01 8.73D-01. 144 vectors produced by pass 2 Test12= 4.67D-14 1.00D-09 XBig12= 3.63D-01 5.36D-02. 144 vectors produced by pass 3 Test12= 4.67D-14 1.00D-09 XBig12= 2.70D-03 4.78D-03. 144 vectors produced by pass 4 Test12= 4.67D-14 1.00D-09 XBig12= 6.95D-06 2.04D-04. 112 vectors produced by pass 5 Test12= 4.67D-14 1.00D-09 XBig12= 9.02D-09 5.80D-06. 30 vectors produced by pass 6 Test12= 4.67D-14 1.00D-09 XBig12= 8.52D-12 3.00D-07. 3 vectors produced by pass 7 Test12= 4.67D-14 1.00D-09 XBig12= 9.12D-15 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 865 with 147 vectors. Isotropic polarizability for W= 0.000000 338.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT21739.400S 2019-05-24T03:51:42.000 -19.05010 -14.47630 -14.40763 -14.37238 -10.29879 -10.29448 -10.27690 -10.27366 -10.26507 -10.25330 -10.25157 -10.25119 -10.25109 -10.24469 -10.24399 -10.24360 -10.23278 -10.22158 -10.21527 -10.21089 -10.20595 -10.20487 -10.20107 -10.20051 -10.17323 -1.24103 -1.23336 -1.22530 -1.03318 -1.00588 -0.99494 -0.98254 -0.96521 -0.89550 -0.88515 -0.86308 -0.82961 -0.80200 -0.78232 -0.77833 -0.77100 -0.74644 -0.73902 -0.71756 -0.66853 -0.65715 -0.65556 -0.64712 -0.64208 -0.62855 -0.59958 -0.59175 -0.57579 -0.56610 -0.55890 -0.54777 -0.53625 -0.52646 -0.51894 -0.51421 -0.50992 -0.49709 -0.49016 -0.48500 -0.48100 -0.47266 -0.46993 -0.46932 -0.46215 -0.45566 -0.45195 -0.44930 -0.43941 -0.43738 -0.42388 -0.42145 -0.41889 -0.41247 -0.40827 -0.40174 -0.39905 -0.39130 -0.38735 -0.38446 -0.37908 -0.37833 -0.37429 -0.37137 -0.36766 -0.35856 -0.35647 -0.35470 -0.34276 -0.29069 -0.27470 -0.26241 -0.26161 -0.23805 -0.22652 -0.21272 -0.20983 -0.20342 -0.19107 -0.04395 -0.02896 -0.01975 -0.01445 0.01303 0.03047 0.06578 0.06875 0.07262 0.08085 0.09254 0.09497 0.10595 0.11005 0.12361 0.12700 0.13480 0.13763 0.13971 0.14230 0.14801 0.14929 0.15209 0.15718 0.16139 0.16871 0.17070 0.17521 0.17878 0.18541 0.18883 0.19481 0.20232 0.21185 0.21737 0.22469 0.22634 0.23261 0.24398 0.24850 0.27182 0.27758 0.28408 0.30327 0.30778 0.31735 0.33795 0.34050 0.35959 0.36889 0.37098 0.38373 0.40198 0.42635 0.43368 0.45094 0.45962 0.46640 0.47343 0.47523 0.48772 0.49377 0.49712 0.50177 0.50295 0.50867 0.51361 0.51788 0.51897 0.52814 0.53070 0.53833 0.55132 0.55242 0.56269 0.56565 0.56762 0.57322 0.58459 0.58737 0.59760 0.59908 0.60101 0.60889 0.61491 0.62325 0.62515 0.63047 0.63481 0.63699 0.64037 0.64526 0.64901 0.66046 0.67516 0.68170 0.69625 0.70223 0.70908 0.71755 0.71774 0.72421 0.74172 0.74928 0.75957 0.76374 0.77348 0.77683 0.78480 0.78727 0.78850 0.79265 0.80675 0.81225 0.81453 0.82099 0.82243 0.83105 0.83931 0.84327 0.84678 0.84968 0.85566 0.86243 0.86535 0.87140 0.87868 0.88241 0.88934 0.89812 0.90285 0.90922 0.91407 0.91840 0.92829 0.93463 0.93908 0.94248 0.95187 0.96001 0.96959 0.98349 1.00418 1.00715 1.02088 1.02810 1.03863 1.04293 1.05214 1.06424 1.07566 1.09870 1.11282 1.11512 1.12611 1.13675 1.14830 1.16135 1.16533 1.17568 1.17895 1.19015 1.19155 1.19574 1.20249 1.21270 1.22055 1.22148 1.23145 1.23879 1.24502 1.25479 1.26813 1.27299 1.28355 1.29113 1.32541 1.33870 1.34539 1.34779 1.35579 1.36118 1.36282 1.37845 1.38044 1.38397 1.39889 1.40051 1.40696 1.41886 1.42365 1.42820 1.43125 1.43625 1.44877 1.46103 1.47922 1.48521 1.49897 1.50378 1.51204 1.52507 1.54458 1.57971 1.58861 1.60927 1.61237 1.64359 1.64853 1.66933 1.67607 1.69780 1.70092 1.71725 1.71927 1.72180 1.72739 1.72979 1.73465 1.74363 1.74688 1.76072 1.76603 1.77499 1.78631 1.79382 1.79912 1.80519 1.80811 1.81331 1.81752 1.82096 1.82525 1.83475 1.84509 1.84617 1.85084 1.85908 1.86699 1.87574 1.88065 1.88692 1.89357 1.89858 1.89989 1.90709 1.90785 1.91291 1.91878 1.92643 1.92753 1.93698 1.94043 1.94576 1.95345 1.95467 1.96429 1.96703 1.98228 1.99093 1.99454 2.00949 2.02278 2.02705 2.03457 2.04371 2.04872 2.05799 2.06564 2.07718 2.08090 2.09442 2.10608 2.11168 2.11858 2.12249 2.13895 2.15435 2.15951 2.16451 2.17182 2.17752 2.18917 2.20321 2.21167 2.22629 2.23123 2.23608 2.24230 2.24442 2.25725 2.26360 2.27637 2.28812 2.29092 2.29483 2.30030 2.30896 2.31740 2.32193 2.33407 2.34852 2.35309 2.35851 2.37257 2.37729 2.38272 2.39066 2.39421 2.41164 2.42388 2.43827 2.44533 2.45012 2.45519 2.46781 2.48149 2.49296 2.49620 2.50985 2.52556 2.52986 2.53588 2.53949 2.54851 2.56146 2.57278 2.57769 2.58029 2.58736 2.60373 2.60873 2.62866 2.63576 2.63946 2.65951 2.67821 2.68194 2.69427 2.69825 2.70243 2.71414 2.72009 2.73770 2.74366 2.75564 2.75824 2.76810 2.77100 2.77856 2.78761 2.79750 2.80665 2.81104 2.82795 2.83031 2.84745 2.85316 2.85988 2.87877 2.90033 2.92106 2.93239 2.93900 2.94223 2.96389 2.96847 2.99308 3.00208 3.02623 3.03648 3.04272 3.06066 3.07536 3.08909 3.10634 3.12185 3.13978 3.15866 3.17257 3.19901 3.20882 3.21666 3.25856 3.26567 3.28131 3.28851 3.29796 3.32813 3.34516 3.37843 3.41245 3.43901 3.45051 3.45475 3.46364 3.47482 3.49032 3.53318 3.60594 3.69591 3.77302 3.91021 4.00162 4.07787 4.08089 4.11933 4.12599 4.13195 4.15524 4.16295 4.19459 4.24428 4.32611 4.35457 4.38191 4.39970 4.41964 4.45194 4.46874 4.47985 4.48691 4.53475 4.60973 4.64812 4.70291 4.71140 4.74485 4.89575 5.30010 5.68112 5.73364 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 F F F O O O N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.304116 -0.284795 -0.294851 -0.588461 -0.665598 -0.647179 -0.535011 -0.482771 -0.615119 -0.002319 -0.033753 -0.069809 -0.089260 0.243795 -0.341846 -0.162295 0.303778 0.335538 0.005277 -0.196383 0.352019 0.100448 -0.090474 0.105522 0.378364 -0.076347 0.476657 -0.204053 -0.155962 0.370439 0.376629 0.365261 0.183063 0.164622 0.134671 0.138610 0.167201 0.188653 0.186808 0.158299 0.145784 0.147119 0.128001 0.119051 0.140116 0.142019 0.146684 0.135972 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 19 20 21 22 23 24 25 26 27 28 29 30 F F F O O O N N N C C C C C C C C C C C C C C C C C C C C C -0.304116 -0.284795 -0.294851 -0.588461 -0.665598 -0.647179 -0.535011 0.259119 -0.615119 0.180744 0.265541 0.236003 0.286201 0.243795 0.109356 -0.034294 0.303778 0.335538 0.005277 -0.077332 0.352019 0.240564 -0.090474 0.105522 0.378364 0.065672 0.476657 -0.057369 -0.019990 0.370439 0.00000 365.843 -32.602 298.639 -63.059 -84.650 350.435 406.896 -25.068 361.751 -51.031 -110.854 427.486 -2.8836 0.0005 0.0005 0.0007 6.8114 8.2899 21.7997 25.4003 33.0723 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.6855 25.2111 33.0249 39.2352 45.6910 59.4395 69.6290 80.0370 116.9898 136.7307 146.6736 165.5102 173.8444 197.9360 210.0682 215.4493 236.7366 240.8405 244.5237 256.4853 286.9880 294.6326 326.6322 339.0182 341.0190 361.9124 385.3456 395.4020 397.9687 424.5894 444.1045 454.9450 462.2943 476.0667 478.2618 503.5212 517.9275 522.1324 541.3893 558.5069 600.6568 618.7405 628.1143 640.1040 663.6508 686.8083 697.3467 732.8103 736.8535 747.3557 753.5150 770.1953 780.1849 801.6461 811.5229 832.4515 844.2661 847.4679 853.9799 871.5637 884.8630 915.8589 921.9947 924.2629 960.1296 967.9976 972.9815 990.1826 991.5165 996.8932 1044.0361 1050.1617 1090.4136 1116.6136 1122.3740 1146.9574 1157.7376 1176.4033 1177.5143 1183.9054 1188.9599 1215.4510 1231.7649 1258.1960 1265.1868 1285.5674 1292.2864 1301.0626 1320.9380 1327.9430 1344.4824 1351.5942 1358.5155 1363.4399 1367.3006 1388.5144 1391.6937 1406.9265 1415.1849 1427.1756 1432.9255 1444.6518 1446.9811 1471.5579 1490.4972 1495.1964 1497.8811 1500.9026 1504.1082 1513.0157 1532.2133 1545.7077 1583.4148 1634.0194 1646.6247 1653.7166 1660.9793 1666.1535 1678.3989 1713.5026 2976.7660 2994.1160 3061.1503 3113.5122 3116.3459 3125.3269 3138.7156 3147.6222 3171.1124 3179.8435 3218.5201 3231.8951 3234.7188 3236.6679 3243.2170 3245.8727 3424.9665 3486.1223 6.0637 6.2512 7.4989 8.8326 6.4716 7.2326 4.3061 10.5859 5.2848 4.7830 6.4291 3.5336 7.4813 5.1457 1.3538 3.5949 5.2772 3.8093 4.3002 6.8271 5.1858 4.9384 3.0736 9.4202 8.2166 7.0498 3.8407 5.4132 4.5922 10.6829 4.0534 3.2247 3.5355 2.7369 3.5929 5.2954 5.7478 3.0317 8.4862 5.1715 6.7560 5.1049 4.6108 5.2662 6.8907 6.1180 5.3779 6.9144 5.2114 6.8164 6.7927 5.9006 2.6985 4.3017 7.9718 1.6066 1.5338 3.0458 1.7615 1.4419 2.6731 1.9515 1.3926 1.8673 1.3317 1.4343 2.8321 3.3881 2.2783 2.3397 1.4902 2.7279 2.9855 2.0430 2.0818 1.9435 1.9709 1.8274 2.2455 2.2719 1.9596 1.7894 2.9713 1.9919 1.6674 1.7913 1.3445 2.8293 2.4767 1.4525 1.5145 7.9230 3.6194 6.7727 2.1202 3.8908 1.4039 1.7071 2.4601 1.1805 1.2795 1.5064 1.4281 5.3720 4.6017 1.0619 1.1484 1.0855 1.1330 1.1135 3.4403 3.5480 8.6574 7.9058 8.5785 9.5291 1.0783 7.3833 8.7408 11.9476 1.0715 1.0741 1.0364 1.0843 1.0634 1.0923 1.1032 1.1021 1.0903 1.1117 1.0904 1.0907 1.0911 1.0953 1.0938 1.0896 1.0555 1.0933 0.0017 0.0023 0.0048 0.0080 0.0080 0.0151 0.0123 0.0400 0.0426 0.0527 0.0815 0.0570 0.1332 0.1188 0.0352 0.0983 0.1743 0.1302 0.1515 0.2646 0.2516 0.2526 0.1932 0.6379 0.5630 0.5440 0.3360 0.4986 0.4285 1.1347 0.4710 0.3932 0.4452 0.3655 0.4842 0.7910 0.9084 0.4870 1.4655 0.9504 1.4361 1.1515 1.0718 1.2713 1.7881 1.7003 1.5409 2.1877 1.6671 2.2432 2.2724 2.0623 0.9677 1.6288 3.0932 0.6559 0.6442 1.2889 0.7569 0.6454 1.2332 0.9645 0.6975 0.9399 0.7233 0.7919 1.5797 1.9572 1.3197 1.3700 0.9570 1.7725 2.0914 1.5008 1.5451 1.5063 1.5565 1.4901 1.8344 1.8762 1.6321 1.5575 2.6562 1.8579 1.5725 1.7442 1.3229 2.8217 2.5462 1.5092 1.6129 8.5277 3.9357 7.4179 2.3353 4.4197 1.6020 1.9909 2.9029 1.4167 1.5479 1.8523 1.7617 6.8539 6.0232 1.3988 1.5181 1.4408 1.5102 1.5019 4.7587 4.9944 12.7888 12.4368 13.7041 15.3541 1.7527 12.0762 14.5075 20.6682 5.5939 5.6734 5.7222 6.1927 6.0849 6.2862 6.4033 6.4336 6.4597 6.6229 6.6551 6.7122 6.7262 6.7605 6.7786 6.7639 7.2951 7.8288 1.6086 0.7189 2.8488 2.1962 2.6752 3.2453 8.1821 0.0058 3.2455 5.2803 3.3344 6.3546 0.8386 9.5463 3.9424 15.9831 2.0027 0.0348 4.1064 5.0584 3.1564 4.0295 2.3211 1.7185 4.3052 6.1841 7.4105 7.8011 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