Gaussian 16 GINC-ZOIDBERG STEFANO Title Card Required ES64L-G16RevC.02 23-Apr-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 44 44 (6D, 7F) 6-31+G(d,p) UwB97XD 6-31+G(d,p) FOpt #p uwb97xD/6-31+G(d,p) nosymm opt freq SCRF=(PCM,solvent=chloroform) 244.20599999999993 2 1 AuxInfo=1/0/N:1;2;3;4;5;6;12;14;16;17;18;19;21;23;30;31;32;35;27;42;7;8;9;10;11;13;15;20;22;24;25;26;28;29;33;34;36;37;38;39;40;41;43;44/rA:44nC0C0C0C0C0C0H0H0H0H0H0C0H0C0H0C0C0C0C0H0C0H0C0H0H0H0N0H0H0C0C0C0H0H0C0H0H0H0H0H0H0N0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6119,1.1226,-.1527;-.8468,.0986,.4305;.0613,.4239,1.4521;.2015,1.7464,1.8741;-.5519,2.7615,1.2755;-1.4583,2.4485,.2608;-2.3471,.8869,-.9183;.6579,-.344,1.9341;.8998,1.9824,2.6703;-.4387,3.7887,1.6065;-2.0577,3.2274,-.1989;-1.052,-1.3205,-.0692;-1.9801,-1.3471,-.6482;.0829,-1.8779,-1.0044;-.2677,-2.8156,-1.4372;1.4643,-2.1212,-.4254;1.8597,-3.4489,-.1878;2.3763,-1.0835,-.1678;3.1229,-3.7304,.3369;1.1947,-4.2723,-.4338;3.6436,-1.3693,.3423;2.1193,-.047,-.3593;4.0157,-2.6906,.6055;3.4125,-4.7607,.5148;4.3386,-.5581,.5318;5.0016,-2.9084,1.0032;.1722,-.9293,-2.1905;.9279,-1.2234,-2.819;-.6939,-.916,-2.7399;-2.3561,-1.8012,2.0764;-1.7578,-3.7138,.6497;-2.8531,-3.0825,2.726;-3.1368,-1.31,1.4919;-1.8963,-1.0813,2.7496;-2.9637,-4.0518,1.541;-.916,-4.386,.8089;-2.0071,-3.6915,-.4106;-2.1336,-3.4411,3.4697;-3.8073,-2.9185,3.2308;-2.9393,-5.0998,1.8452;-3.8957,-3.8801,.9952;-1.3001,-2.2947,1.074;-.4216,-2.3981,1.5941;.365,.037,-1.8995; g16 /opt/Gaussian16/g16/l1.exe "/tmp/Gau-3283.inp" -scrdir="/tmp/" chk=2aplpl-p67_wB97XD_6-31plGdp_PCM-CCl3_ener_opt_freq.chk mem=64gb nproc=16 #p uwb97xD/6-31+G(d,p) nosymm opt freq SCRF=(PCM,solvent=chloroform) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=111,11=2,25=1,30=1,70=2201,71=1,72=7,74=-58,116=2/1,2,3 4//1 5/5=2,38=5,53=7/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=111,11=2,25=1,30=1,70=2205,71=1,72=7,74=-58,116=2/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=7/2 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(-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 Title Card Required 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 12 12 12 12 12 12 1 1 1 1 1 12 1 12 1 12 12 12 12 1 12 1 12 1 1 1 14 1 1 12 12 12 1 1 12 1 1 1 1 1 1 14 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 1 0 1 0 1 0 0 0 0 1 0 1 0 1 1 1 2 1 1 0 0 0 1 1 0 1 1 1 1 1 1 2 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /opt/Gaussian16/g16/l101.exe) 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 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 14 14 14 16 16 17 17 18 18 19 19 21 21 23 27 27 27 30 30 30 30 31 31 31 31 32 32 32 35 35 42 2 6 7 3 12 4 8 5 9 6 10 11 13 14 42 15 16 27 17 18 19 20 21 22 23 24 23 25 26 28 29 44 32 33 34 42 35 36 37 42 35 38 39 40 41 43 1.405 1.3973 1.0873 1.4051 1.5184 1.3952 1.0853 1.3987 1.085 1.3961 1.0851 1.085 1.0942 1.5727 1.5224 1.0906 1.5175 1.5214 1.4055 1.4053 1.3965 1.0866 1.3956 1.0849 1.3966 1.0849 1.3977 1.085 1.0852 1.0259 1.0258 1.0274 1.5201 1.092 1.0876 1.5374 1.5372 1.089 1.0895 1.5503 1.535 1.0952 1.0918 1.0915 1.0936 1.0261 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 2 2 2 13 13 14 12 12 12 15 15 16 14 14 17 16 16 19 16 16 21 17 17 23 18 18 23 19 19 21 14 14 14 28 28 29 32 32 32 33 33 34 35 35 35 36 36 37 30 30 30 35 35 38 31 31 31 32 32 40 12 12 12 30 30 31 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 17 17 17 18 18 18 19 19 19 21 21 21 23 23 23 27 27 27 27 27 27 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 35 35 35 35 35 35 42 42 42 42 42 42 6 7 7 3 12 12 4 8 8 5 9 9 6 10 10 5 11 11 13 14 42 14 42 42 15 16 27 16 27 27 17 18 18 19 20 20 21 22 22 23 24 24 23 25 25 21 26 26 28 29 44 29 44 44 33 34 42 34 42 42 36 37 42 37 42 42 35 38 39 38 39 39 32 40 41 40 41 41 30 31 43 31 43 43 120.591 120.1653 119.2311 119.0124 118.0968 122.8883 120.2852 120.9549 118.7571 120.2882 119.5194 120.1925 119.8715 120.0187 120.1071 119.9417 119.6725 120.378 108.1526 115.4284 111.9014 106.784 104.0973 109.7135 107.9866 119.1348 106.5593 107.8288 104.2144 110.1166 118.1639 122.844 118.9452 120.5573 120.3617 119.0633 120.3316 121.2851 118.3832 120.0259 119.6402 120.3219 120.2796 119.496 120.2244 119.8292 120.1238 120.0403 110.0077 112.09 112.1238 107.311 107.7515 107.3332 111.9739 115.5692 103.4523 109.6219 106.6496 109.0059 112.7005 112.9095 105.9156 109.3814 107.2661 108.3728 103.0574 110.5763 110.9009 111.3912 112.8785 108.0214 104.6104 110.809 110.1617 112.9264 110.3308 107.9942 113.3338 115.364 107.7943 105.6342 106.8571 107.4132 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 2 2 7 7 1 1 12 12 1 1 1 3 3 3 2 2 8 8 3 3 9 9 4 4 10 10 2 2 2 13 13 13 42 42 42 2 2 2 13 13 13 14 14 14 12 12 15 15 27 27 12 12 12 15 15 15 16 16 16 14 14 18 18 14 14 17 17 16 16 20 20 16 16 22 22 17 17 24 24 18 18 25 25 33 33 33 34 34 34 42 42 42 32 32 32 33 33 33 34 34 34 36 36 36 37 37 37 42 42 42 35 35 35 36 36 36 37 37 37 30 30 30 38 38 38 39 39 39 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 2 2 2 2 6 6 6 6 3 3 3 3 12 12 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 14 14 14 14 14 14 14 14 14 42 42 42 42 42 42 42 42 42 16 16 16 16 16 16 27 27 27 27 27 27 27 27 27 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 23 23 23 23 32 32 32 32 32 32 32 32 32 42 42 42 42 42 42 42 42 42 35 35 35 35 35 35 35 35 35 42 42 42 42 42 42 42 42 42 35 35 35 35 35 35 35 35 35 3 12 3 12 5 11 5 11 4 8 4 8 13 14 42 13 14 42 5 9 5 9 6 10 6 10 1 11 1 11 15 16 27 15 16 27 15 16 27 30 31 43 30 31 43 30 31 43 17 18 17 18 17 18 28 29 44 28 29 44 28 29 44 19 20 19 20 21 22 21 22 23 24 23 24 23 25 23 25 21 26 21 26 19 26 19 26 35 38 39 35 38 39 35 38 39 12 31 43 12 31 43 12 31 43 32 40 41 32 40 41 32 40 41 12 30 43 12 30 43 12 30 43 31 40 41 31 40 41 31 40 41 1.0123 -179.5441 -177.6844 1.7593 -0.938 -179.9284 177.7707 -1.2197 -0.256 179.1255 -179.6716 -0.2901 -14.7901 104.7064 -128.874 164.6306 -75.873 50.5466 -0.5738 179.4384 -179.9687 0.0435 0.6554 -179.9408 -179.357 0.0468 0.0982 179.0813 -179.3051 -0.3219 -169.6358 67.0318 -58.1744 -49.3895 -172.7219 62.0719 62.8401 -60.4924 174.3014 48.0552 170.0137 -69.9877 -68.5071 53.4514 173.45 177.5232 -60.5182 59.4803 105.6291 -76.8899 -17.7807 159.7002 -130.8908 46.5902 177.6442 -63.0456 57.757 -68.2986 51.0116 171.8142 47.1146 166.4248 -72.7725 179.646 1.1923 2.0645 -176.3893 -178.7888 1.1072 -1.3266 178.5694 -1.2733 179.9801 177.2004 -1.5463 -0.1997 179.7202 179.9013 -0.1788 -0.2798 -179.3362 178.4583 -0.5981 1.0141 -179.9287 -178.9052 0.152 72.9297 -167.9272 -48.1196 -160.5941 -41.451 78.3566 -41.5388 77.6043 -162.5881 156.9068 29.6661 -84.5076 38.6704 -88.5702 157.256 -79.6058 153.1536 38.9798 97.9803 -24.0066 -143.4518 -137.4567 100.5564 -18.8888 -19.0102 -140.997 99.5577 -132.4494 -6.4449 107.3435 106.9624 -127.0331 -13.2447 -11.0337 114.9708 -131.2409 37.6212 158.2097 -80.8318 -80.9547 39.6337 160.5922 157.3146 -82.097 38.8615 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 44 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 500 RedAO= T EigKep= 1.76D-06 NBF= 500 NBsUse= 499 1.00D-06 EigRej= 8.44D-07 NBFU= 499 Berny optimization. local minimum Step number 168 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00151 0.00329 0.00386 0.00628 0.00944 0.01084 0.01249 0.01423 0.01451 0.01614 0.01684 0.01819 0.01943 0.01979 0.02023 0.02102 0.02108 0.02121 0.02143 0.02178 0.02284 0.02323 0.02395 0.02410 0.02631 0.02769 0.02979 0.03402 0.03697 0.03898 0.04170 0.04249 0.04456 0.04497 0.04734 0.04926 0.04965 0.05099 0.05350 0.05525 0.05756 0.05850 0.06057 0.06302 0.06530 0.06798 0.07050 0.07430 0.07471 0.08853 0.09504 0.10038 0.11317 0.12719 0.12884 0.13399 0.14099 0.14547 0.15045 0.15388 0.15590 0.15878 0.15966 0.15976 0.16057 0.16206 0.17570 0.18224 0.19736 0.20183 0.20419 0.21661 0.21743 0.21779 0.22222 0.22251 0.22904 0.23113 0.24109 0.25565 0.25880 0.26940 0.28571 0.29586 0.29849 0.30929 0.32112 0.32878 0.33212 0.33950 0.34170 0.34520 0.34674 0.34736 0.34906 0.35204 0.35261 0.35351 0.35381 0.35399 0.35405 0.35494 0.35505 0.36038 0.36154 0.36171 0.36600 0.37566 0.37868 0.39609 0.40159 0.41323 0.41980 0.42835 0.43059 0.44176 0.44273 0.45265 0.45378 0.46007 0.46856 0.47720 0.49170 0.51169 0.52371 0.54969 -8.67303369e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 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 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1.89933 1.89638 2.02460 1.88072 1.90078 1.82459 1.92608 2.06792 2.13357 2.08167 2.10154 2.10069 2.08039 2.09729 2.11661 2.06921 2.09359 2.08896 2.10045 2.09827 2.08657 2.09834 2.09349 2.09543 2.09413 1.92009 1.95942 1.95832 1.86987 1.88166 1.87047 1.95542 2.01924 1.79802 1.91096 1.86499 1.90561 1.96569 1.97083 1.84679 1.90780 1.87418 1.89390 1.79196 1.92952 1.93968 1.94236 1.97170 1.88820 1.82062 1.93568 1.92183 1.97312 1.92389 1.88841 1.98832 2.00038 1.87978 1.84950 1.86769 1.87089 0.02395 -3.08866 -3.09638 0.07420 -0.01706 -3.14106 3.10350 -0.02051 -0.01202 3.13342 3.09922 -0.03853 -0.36642 1.73799 -2.37753 2.80519 -1.37358 0.79409 -0.00677 3.13641 3.13107 -0.00893 0.01383 -3.13997 -3.12937 0.00001 -0.00193 3.12195 -3.13129 -0.00741 -2.95434 1.18146 -0.98685 -0.84693 -2.99433 1.12055 1.12670 -1.02069 3.09418 0.82056 2.95499 -1.24811 -1.23315 0.90129 2.98137 3.03343 -1.11532 0.96476 1.77065 -1.37893 -0.37444 2.75917 -2.36786 0.76576 2.95343 -1.24920 0.85872 -1.31442 0.76613 2.87406 0.72683 2.80738 -1.36788 -3.11542 0.06244 0.03391 -3.07142 3.12792 0.00004 -0.02171 3.13359 -0.01954 -3.14065 3.08621 -0.03490 -0.00479 3.13952 3.12346 -0.01542 -0.00727 -3.13140 3.11370 -0.01042 0.01943 -3.13962 -3.12490 -0.00076 1.25464 -2.95511 -0.85805 -2.82149 -0.74805 1.34900 -0.74373 1.32970 -2.85643 2.75899 0.54362 -1.44863 0.69612 -1.51925 2.77169 -1.36910 2.69871 0.70646 1.71813 -0.41133 -2.50100 -2.39362 1.76011 -0.32957 -0.32440 -2.45386 1.73965 -2.34167 -0.13359 1.85645 1.83828 -2.23682 -0.24678 -0.22205 1.98603 -2.30711 0.66200 2.76660 -1.40065 -1.40241 0.70219 2.81813 2.75260 -1.42599 0.68995 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000005 0.001149 0.000287 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.292166e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 14 14 14 16 16 17 17 18 18 19 19 21 21 23 27 27 27 30 30 30 30 31 31 31 31 32 32 32 35 35 42 2 6 7 3 12 4 8 5 9 6 10 11 13 14 42 15 16 27 17 18 19 20 21 22 23 24 23 25 26 28 29 44 32 33 34 42 35 36 37 42 35 38 39 40 41 43 1.3991 1.3939 1.0878 1.4001 1.5131 1.3902 1.0862 1.3945 1.0843 1.3916 1.0845 1.0842 1.0949 1.5647 1.5035 1.091 1.513 1.5069 1.3994 1.3999 1.3924 1.0864 1.391 1.0857 1.3923 1.0842 1.3936 1.0842 1.0844 1.0241 1.024 1.0277 1.5157 1.0916 1.0872 1.5204 1.532 1.0887 1.0897 1.5335 1.529 1.0942 1.0901 1.09 1.0922 1.0252 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 2 2 2 13 13 14 12 12 12 15 15 16 14 14 17 16 16 19 16 16 21 17 17 23 18 18 23 19 19 21 14 14 14 28 28 29 32 32 32 33 33 34 35 35 35 36 36 37 30 30 30 35 35 38 31 31 31 32 32 40 12 12 12 30 30 31 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 17 17 17 18 18 18 19 19 19 21 21 21 23 23 23 27 27 27 27 27 27 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 35 35 35 35 35 35 42 42 42 42 42 42 6 7 7 3 12 12 4 8 8 5 9 9 6 10 10 5 11 11 13 14 42 14 42 42 15 16 27 16 27 27 17 18 18 19 20 20 21 22 22 23 24 24 23 25 25 21 26 26 28 29 44 29 44 44 33 34 42 34 42 42 36 37 42 37 42 42 35 38 39 38 39 39 32 40 41 40 41 41 30 31 43 31 43 43 120.4001 120.3474 119.2416 119.2607 118.1006 122.617 120.2047 121.2071 118.5879 120.2353 119.5577 120.2069 119.9292 119.9697 120.0973 119.9549 119.6794 120.3581 108.6105 113.5781 112.5178 108.3059 104.5296 108.8304 108.6588 115.995 107.755 108.9015 104.5442 110.3632 118.4797 122.2458 119.2731 120.4103 120.3578 119.1996 120.1617 121.2791 118.5548 119.9508 119.6902 120.3485 120.2257 119.5486 120.2255 119.9496 120.0575 119.9853 110.0186 112.2579 112.2046 107.1373 107.8084 107.173 112.0412 115.6935 103.0171 109.4914 106.859 109.1773 112.6318 112.9212 105.8115 109.306 107.3788 108.5132 102.6708 110.5604 111.1344 111.2844 112.9709 108.185 104.3126 110.9081 110.1087 113.0556 110.2295 108.1985 113.9154 114.6137 107.7072 105.9704 107.0091 107.1972 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 2 2 7 7 1 1 12 12 1 1 1 3 3 3 2 2 8 8 3 3 9 9 4 4 10 10 2 2 2 13 13 13 42 42 42 2 2 2 13 13 13 14 14 14 12 12 15 15 27 27 12 12 12 15 15 15 16 16 16 14 14 18 18 14 14 17 17 16 16 20 20 16 16 22 22 17 17 24 24 18 18 25 25 33 33 33 34 34 34 42 42 42 32 32 32 33 33 33 34 34 34 36 36 36 37 37 37 42 42 42 35 35 35 36 36 36 37 37 37 30 30 30 38 38 38 39 39 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 2 2 2 2 6 6 6 6 3 3 3 3 12 12 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 14 14 14 14 14 14 14 14 14 42 42 42 42 42 42 42 42 42 16 16 16 16 16 16 27 27 27 27 27 27 27 27 27 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 23 23 23 23 32 32 32 32 32 32 32 32 32 42 42 42 42 42 42 42 42 42 35 35 35 35 35 35 35 35 35 42 42 42 42 42 42 42 42 42 35 35 35 35 35 35 35 35 3 12 3 12 5 11 5 11 4 8 4 8 13 14 42 13 14 42 5 9 5 9 6 10 6 10 1 11 1 11 15 16 27 15 16 27 15 16 27 30 31 43 30 31 43 30 31 43 17 18 17 18 17 18 28 29 44 28 29 44 28 29 44 19 20 19 20 21 22 21 22 23 24 23 24 23 25 23 25 21 26 21 26 19 26 19 26 35 38 39 35 38 39 35 38 39 12 31 43 12 31 43 12 31 43 32 40 41 32 40 41 32 40 41 12 30 43 12 30 43 12 30 43 31 40 41 31 40 41 31 40 1.3823 -176.9668 -177.4087 4.2422 -0.9821 -179.9819 177.8222 -1.1776 -0.6949 179.5138 177.5761 -2.2152 -20.98 99.589 -136.2051 160.73 -78.701 45.5049 -0.3916 179.7026 179.4052 -0.5006 0.8017 -179.9001 -179.2931 0.0051 -0.1157 178.8773 -179.413 -0.4201 -169.2725 67.6988 -56.5394 -48.532 -171.5607 64.2012 64.5481 -58.4806 177.2812 47.0219 169.3133 -71.5002 -70.645 51.6463 170.8328 173.8114 -63.8973 55.2892 101.4241 -79.0108 -21.4773 158.0877 -135.6962 43.8688 169.248 -71.5446 49.2288 -75.2763 43.931 164.7044 41.6775 160.8849 -78.3418 -178.4986 3.5866 1.9232 -175.9917 179.2125 -0.0112 -1.2258 179.5505 -1.1088 -179.9353 176.8301 -1.9965 -0.282 179.8745 178.9626 -0.8809 -0.4167 -179.4126 178.4021 -0.5939 1.1116 -179.8918 -179.046 -0.0493 71.8878 -169.3157 -49.1604 -161.6521 -42.8557 77.2997 -42.6148 76.1816 -163.663 158.0684 31.1398 -83.0112 39.87 -87.0586 158.7904 -78.4588 154.6126 40.4616 98.4245 -23.5894 -143.3181 -137.1596 100.8265 -18.9023 -18.6016 -140.6155 99.6557 -134.1482 -7.6417 106.3799 105.3409 -128.1525 -14.131 -12.7021 113.8044 -132.174 37.9405 158.5287 -80.2341 -80.347 40.2412 161.4784 157.7213 -81.6905 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D2 -0.0416053651 PCM UFF Total charges None On-the-fly selection Chloroform 4.711300 2.090627 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 0 244.20599999999993 AuxInfo=1/0/N:1;2;3;4;5;6;12;14;16;17;18;19;21;23;30;31;32;35;27;42;7;8;9;10;11;13;15;20;22;24;25;26;28;29;33;34;36;37;38;39;40;41;43;44/rA:44nC0C0C0C0C0C0H0H0H0H0H0C0H0C0H0C0C0C0C0H0C0H0C0H0H0H0N0H0H0C0C0C0H0H0C0H0H0H0H0H0H0N0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6119,1.1226,-.1527;-.8468,.0986,.4305;.0613,.424,1.4521;.2015,1.7464,1.8741;-.5519,2.7615,1.2755;-1.4583,2.4485,.2608;-2.3471,.8869,-.9183;.6579,-.344,1.9341;.8998,1.9824,2.6703;-.4387,3.7887,1.6065;-2.0577,3.2274,-.1989;-1.052,-1.3205,-.0692;-1.9801,-1.3471,-.6481;.0829,-1.8779,-1.0044;-.2677,-2.8156,-1.4372;1.4643,-2.1212,-.4254;1.8597,-3.4488,-.1878;2.3763,-1.0835,-.1678;3.1228,-3.7304,.3369;1.1947,-4.2723,-.4338;3.6436,-1.3693,.3423;2.1193,-.047,-.3593;4.0157,-2.6906,.6055;3.4125,-4.7607,.5148;4.3386,-.5581,.5318;5.0016,-2.9084,1.0032;.1722,-.9293,-2.1905;.9279,-1.2234,-2.819;-.6939,-.916,-2.7399;-2.3561,-1.8012,2.0764;-1.7578,-3.7138,.6497;-2.8531,-3.0825,2.726;-3.1368,-1.31,1.4919;-1.8963,-1.0813,2.7496;-2.9637,-4.0518,1.541;-.916,-4.386,.8089;-2.0071,-3.6915,-.4106;-2.1336,-3.4411,3.4697;-3.8073,-2.9185,3.2308;-2.9393,-5.0998,1.8452;-3.8957,-3.88,.9952;-1.3001,-2.2947,1.074;-.4216,-2.3981,1.5941;.365,.037,-1.8995; 0.000000 1.404984 0.000000 2.421371 1.405061 0.000000 2.790200 2.428600 1.395224 0.000000 2.418514 2.809254 2.423093 1.398674 0.000000 1.397339 2.434080 2.797753 2.418813 1.396141 0.000000 1.087303 2.165982 3.410790 3.877022 3.398442 2.149108 0.000000 3.414315 2.172774 1.085343 2.140483 3.397262 3.882846 4.322191 0.000000 3.875181 3.408211 2.148432 1.085033 2.158706 3.403514 4.961888 2.452005 0.000000 3.402800 3.894381 3.405213 2.156945 1.085134 2.155604 4.293796 4.288238 2.487218 0.000000 2.151947 3.413428 3.882707 3.405100 2.158364 1.085003 2.465518 4.967803 4.304612 2.489159 0.000000 2.507808 1.518434 2.568429 3.841017 4.326758 3.805165 2.696447 2.809024 4.714147 5.411818 4.659516 0.000000 2.545737 2.130266 3.422727 4.548739 4.756161 3.937699 2.280085 3.825356 5.512849 5.816888 4.597165 1.094156 0.000000 3.549746 2.613382 3.366502 4.629824 5.208168 4.763803 3.681912 3.364299 5.391877 6.260921 5.594162 1.572693 2.159708 0.000000 4.355056 3.509472 4.353283 5.656567 6.208368 5.657899 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5.947424 5.063499 1.091616 2.865292 2.175014 0.000000 3.750054 2.788027 2.669812 3.577260 4.381140 4.451901 4.320080 2.543798 4.052705 5.274099 5.374482 2.926475 3.413477 4.253008 4.786835 4.545187 5.039092 4.948288 5.790459 5.223410 5.720514 5.025203 6.096013 6.431282 6.312966 6.911890 5.302590 6.136823 5.695572 1.087242 3.354343 2.215462 1.779253 0.000000 5.659893 4.763786 5.320387 6.566779 7.247654 6.853753 5.644106 5.050900 7.178617 8.263972 7.636551 3.672764 3.597838 4.503147 4.215974 5.114231 4.983833 6.230989 5.982136 4.441586 7.058672 6.667302 6.946730 6.233977 7.988410 7.813685 5.789679 6.518094 5.843159 2.377374 1.531963 1.529038 2.724263 3.369521 0.000000 5.606912 4.465361 4.912726 6.294848 7.147667 6.854876 5.706005 4.437061 6.851527 8.207671 7.746653 3.142310 3.472024 3.187033 2.748981 3.424794 2.952623 4.695466 3.977419 2.271669 5.399719 5.372677 5.101947 4.196910 6.429990 5.983165 4.629243 5.094392 4.898127 3.205900 1.088734 3.010811 3.831310 3.952289 2.194515 0.000000 4.796243 4.008153 4.919761 6.251015 6.781567 6.160265 4.583663 4.831603 7.033676 7.861395 6.886059 2.541464 2.287548 2.849777 2.260940 3.825800 3.895076 5.106169 5.186319 3.280870 6.147706 5.497670 6.181062 5.604118 7.127920 7.180952 3.964861 4.620608 3.883055 3.115119 1.089711 3.291260 3.207092 4.074348 2.198801 1.776878 0.000000 5.919614 4.808281 4.771044 5.854951 6.804949 6.832006 6.281285 4.220891 6.169795 7.712494 7.750596 4.215979 4.603011 5.137927 5.223942 5.238144 5.060031 6.015705 5.664093 4.864260 6.539561 6.489008 6.373880 5.899837 7.331411 7.068540 6.527571 7.221011 6.875218 2.158595 2.836962 1.094239 3.073303 2.482167 2.179450 3.056335 3.870545 0.000000 5.835989 5.059530 5.297890 6.243506 6.899624 6.717866 6.011860 5.081607 6.705546 7.766971 7.471816 4.568543 4.586597 5.808006 5.865744 6.297651 6.363689 7.095117 7.172504 6.100210 7.836176 7.368819 7.865047 7.497045 8.593768 8.642441 7.013628 7.855752 7.150886 2.162664 3.378165 1.090128 2.467179 2.687127 2.197125 4.035643 4.123586 1.769262 0.000000 6.709454 5.750522 6.218713 7.486849 8.249863 7.907611 6.698590 5.821427 8.026685 9.263943 8.710885 4.601058 4.577093 5.219905 4.800949 5.672793 5.281248 6.844461 6.153574 4.605752 7.541275 7.402511 7.234184 6.215687 8.510348 8.023632 6.567237 7.201817 6.636330 3.345129 2.174166 2.198094 3.788841 4.243329 1.090047 2.376222 2.815838 2.453887 2.719058 0.000000 5.674817 5.017111 5.774963 6.958538 7.452278 6.885972 5.475448 5.690647 7.669732 8.456451 7.546794 3.950312 3.567216 4.891082 4.550804 5.753571 5.772290 6.879821 6.878013 5.200180 7.833878 7.200227 7.830183 7.179492 8.748986 8.745108 5.997320 6.793285 5.871619 2.781517 2.165742 2.164693 2.690168 3.838754 1.092237 3.021127 2.355670 3.062617 2.431105 1.767724 0.000000 3.671102 2.508418 3.018178 4.360404 5.120105 4.841708 3.943629 2.810288 5.030943 6.175890 5.758435 1.503463 2.070049 2.495419 2.753922 3.035102 3.409950 3.951717 4.490869 3.355228 4.918972 4.265882 5.141566 5.116889 5.772602 6.109866 3.802813 4.566208 4.145004 1.520437 1.533526 2.376367 2.113304 2.140064 2.445171 2.129419 2.144854 2.747292 3.344708 3.317614 3.023883 0.000000 4.128870 2.788530 2.847961 4.198157 5.186375 5.158026 4.593042 2.289481 4.689824 6.205612 6.160889 2.061317 2.913546 2.623652 3.003369 2.601400 2.804406 3.404969 3.681579 2.946716 4.162510 3.889600 4.273959 4.309532 5.025056 5.190471 4.024500 4.636244 4.575167 2.067531 2.081436 2.731765 2.920357 2.285853 3.004458 2.176842 2.854768 2.689479 3.760783 3.667681 3.798415 1.025193 0.000000 2.616820 2.520239 3.337254 4.036428 4.085175 3.459882 2.751413 3.889321 4.919771 4.991876 4.064925 2.627206 2.951572 2.120672 2.943502 2.869979 4.207273 2.914792 5.232631 4.666023 4.259793 2.342132 5.254619 6.235085 4.739344 6.270947 1.027683 1.657939 1.651064 5.063891 4.935943 6.348860 4.991598 5.172450 6.227669 5.256125 4.616267 6.745122 7.163588 7.090768 6.423963 4.053992 4.245328 0.000000 0.3635120 0.3379901 0.2268155 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 499 499 499 499 499 MxSgAt= 44 MxSgA2= 44. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 500 RedAO= T EigKep= 1.77D-06 NBF= 500 NBsUse= 499 1.00D-06 EigRej= 8.16D-07 NBFU= 499 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 499 497 499 499 499 MxSgAt= 44 MxSgA2= 44. 1 -0.0000 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 C C C C C C H H H H H C H C H C C C C H C H C H H H N H H C C C H H C H H H H H H N H H 13 13 13 13 13 13 1 1 1 1 1 13 1 13 1 13 13 13 13 1 13 1 13 1 1 1 14 1 1 13 13 13 1 1 13 1 1 1 1 1 1 14 1 1 -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 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 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-0.000689756 0.000015087 -0.000488360 -0.000214583 -0.001136365 0.000015431 0.005735512 0.001673559 (Enter /opt/Gaussian16/g16/l716.exe) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 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NGot= 8589934592 LenX= 8589421550 LenY= 8589171050 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. -0.0000 (Enter /opt/Gaussian16/g16/l716.exe) 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 C C C C C C H H H H H C H C H C C C C H C H C H H H N H H C C C H H C H H H H H H N H H 13 13 13 13 13 13 1 1 1 1 1 13 1 13 1 13 13 13 13 1 13 1 13 1 1 1 14 1 1 13 13 13 1 1 13 1 1 1 1 1 1 14 1 1 -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 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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1.98165 1.99091 1.99505 2.00469 2.01218 2.02129 2.02537 2.03056 2.03923 2.04282 2.04722 2.05352 2.06166 2.06786 2.07367 2.08354 2.09454 2.09693 2.10725 2.11928 2.13324 2.15473 2.17659 2.18311 2.18752 2.21863 2.22639 2.23898 2.25902 2.27135 2.27989 2.28977 2.29634 2.30964 2.31896 2.32961 2.33260 2.34642 2.34729 2.38279 2.40045 2.41422 2.42324 2.42565 2.42642 2.43056 2.43401 2.43689 2.44662 2.45087 2.46322 2.47078 2.47342 2.48769 2.50118 2.50925 2.51436 2.52169 2.53448 2.53975 2.54517 2.55049 2.57471 2.58034 2.58899 2.59643 2.60382 2.61020 2.61580 2.62105 2.63241 2.63328 2.63911 2.64612 2.66100 2.66874 2.67591 2.68294 2.70272 2.71202 2.73688 2.74130 2.74645 2.76602 2.77620 2.78279 2.79657 2.79919 2.80881 2.81980 2.82564 2.83721 2.85194 2.86161 2.87377 2.88875 2.89923 2.91513 2.92907 2.95028 2.95917 2.96563 2.98648 3.01790 3.02167 3.08123 3.09327 3.10098 3.11488 3.14147 3.23095 3.23671 3.30050 3.31990 3.32291 3.32582 3.32926 3.33842 3.36792 3.36889 3.38610 3.39065 3.39519 3.41482 3.44022 3.47801 3.48883 3.49498 3.50632 3.54627 3.56342 3.56912 3.57327 3.57780 3.61428 3.62970 3.94007 3.94450 4.24183 4.37854 4.38698 4.40319 4.41154 4.43352 4.48805 4.50085 4.51438 4.53159 4.56419 4.58000 4.61045 4.63111 4.69007 4.76837 4.82991 4.87117 4.92715 4.94559 -1.78452466e+00 -5.81297795e+00 -9.28671986e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.5358 -14.7751 -2.3604 15.6349 -77.7072 -51.0090 -75.5932 12.0362 -2.6827 -6.1119 -9.6041 17.0942 -7.4901 12.0362 -2.6827 -6.1119 23.8064 269.7775 -215.0008 -40.8495 60.0084 -17.3791 -19.4400 98.4336 -7.1369 23.5766 -2458.1000 -3215.0566 -1016.4510 73.6013 289.0759 148.9024 135.1614 187.3000 283.4100 -867.5256 -608.1636 -774.0701 -61.4287 43.1609 118.4437 0 -809.3183843 0. 0. 0. 4.512E-9 9.405E-6 -7.1404098,12.7090823,-5.5686725,8.9485975,-1.9944865,-4.5440373 C01 [X(C18H24N2)] -1.5043255 -0.8920791 -2.8449951 0.000018635 -0.000008030 -0.000003660 -0.000013745 0.000000812 0.000020136 -0.000000983 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AuxInfo=1/0/N:1;2;3;4;5;6;12;14;16;17;18;19;21;23;30;31;32;35;27;42;7;8;9;10;11;13;15;20;22;24;25;26;28;29;33;34;36;37;38;39;40;41;43;44/rA:44nC0C0C0C0C0C0H0H0H0H0H0C0H0C0H0C0C0C0C0H0C0H0C0H0H0H0N0H0H0C0C0C0H0H0C0H0H0H0H0H0H0N0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5437,1.1237,-.2151;-.8631,.0724,.4087;.0329,.3574,1.4461;.2522,1.6727,1.8393;-.4124,2.7175,1.198;-1.3112,2.4425,.1716;-2.2749,.9194,-.9941;.5721,-.4348,1.9574;.9448,1.881,2.6472;-.2369,3.742,1.5071;-1.8453,3.2481,-.3195;-1.103,-1.3326,-.0989;-2.0552,-1.3512,-.639;.0175,-1.8505,-1.0604;-.3221,-2.7774,-1.5249;1.3739,-2.0853,-.4324;1.7476,-3.3977,-.1223;2.2633,-1.0384,-.1624;2.9734,-3.6567,.485;1.0991,-4.2294,-.3833;3.4933,-1.3019,.4312;2.0099,-.009,-.3964;3.8453,-2.6081,.7661;3.2516,-4.6781,.7192;4.1754,-.4838,.634;4.8045,-2.8089,1.2304;.1304,-.8741,-2.2026;.9672,-1.078,-2.7567;-.6716,-.9252,-2.8372;-2.2421,-1.865,2.1021;-1.7807,-3.7047,.5694;-2.6728,-3.1656,2.7504;-3.0715,-1.3633,1.5999;-1.7325,-1.1595,2.7538;-2.8983,-4.0816,1.547;-.934,-4.3875,.6176;-2.1257,-3.6308,-.4616;-1.8816,-3.5513,3.4004;-3.5704,-3.026,3.353;-2.8516,-5.1404,1.8018;-3.8736,-3.8815,1.0977;-1.2824,-2.3249,1.0162;-.3692,-2.462,1.4615;.1983,.0983,-1.877; Gaussian 16 GINC-ZOIDBERG STEFANO Title Card Required ES64L-G16RevC.02 UwB97XD 6-31+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/6-31+G(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 0 244.20599999999993 AuxInfo=1/0/N:1;2;3;4;5;6;12;14;16;17;18;19;21;23;30;31;32;35;27;42;7;8;9;10;11;13;15;20;22;24;25;26;28;29;33;34;36;37;38;39;40;41;43;44/rA:44nC0C0C0C0C0C0H0H0H0H0H0C0H0C0H0C0C0C0C0H0C0H0C0H0H0H0N0H0H0C0C0C0H0H0C0H0H0H0H0H0H0N0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5437,1.1237,-.2151;-.8631,.0724,.4087;.0329,.3574,1.4461;.2522,1.6727,1.8393;-.4124,2.7175,1.198;-1.3112,2.4425,.1716;-2.2749,.9194,-.9941;.5721,-.4348,1.9574;.9448,1.881,2.6472;-.2369,3.742,1.5071;-1.8453,3.2481,-.3195;-1.103,-1.3326,-.0989;-2.0552,-1.3512,-.639;.0175,-1.8505,-1.0604;-.3221,-2.7774,-1.5249;1.3739,-2.0853,-.4324;1.7476,-3.3977,-.1223;2.2633,-1.0384,-.1624;2.9734,-3.6567,.485;1.0991,-4.2294,-.3833;3.4933,-1.3019,.4312;2.0099,-.009,-.3964;3.8453,-2.6081,.7661;3.2516,-4.6781,.7192;4.1754,-.4838,.634;4.8045,-2.8089,1.2304;.1304,-.8741,-2.2026;.9672,-1.078,-2.7567;-.6716,-.9252,-2.8372;-2.2421,-1.865,2.1021;-1.7807,-3.7047,.5694;-2.6728,-3.1656,2.7504;-3.0715,-1.3633,1.5999;-1.7325,-1.1595,2.7538;-2.8983,-4.0816,1.547;-.934,-4.3875,.6176;-2.1257,-3.6308,-.4616;-1.8816,-3.5513,3.4004;-3.5704,-3.026,3.353;-2.8516,-5.1404,1.8018;-3.8736,-3.8815,1.0977;-1.2824,-2.3249,1.0162;-.3692,-2.462,1.4615;.1983,.0983,-1.877; Title Card Required Redundant internal coordinates found in file. (old form). 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 12 12 12 12 12 12 1 1 1 1 1 12 1 12 1 12 12 12 12 1 12 1 12 1 1 1 14 1 1 12 12 12 1 1 12 1 1 1 1 1 1 14 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 1 0 1 0 1 0 0 0 0 1 0 1 0 1 1 1 2 1 1 0 0 0 1 1 0 1 1 1 1 1 1 2 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 1.0000000 1.0000000 (Enter /opt/Gaussian16/g16/l101.exe) Structure from the checkpoint file: "2aplpl-p67_wB97XD_6-31plGdp_PCM-CCl3_ener_opt_freq.chk" 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 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 14 14 14 16 16 17 17 18 18 19 19 21 21 23 27 27 27 30 30 30 30 31 31 31 31 32 32 32 35 35 42 2 6 7 3 12 4 8 5 9 6 10 11 13 14 42 15 16 27 17 18 19 20 21 22 23 24 23 25 26 28 29 44 32 33 34 42 35 36 37 42 35 38 39 40 41 43 1.3991 1.3939 1.0878 1.4001 1.5131 1.3902 1.0862 1.3945 1.0843 1.3916 1.0845 1.0842 1.0949 1.5647 1.5035 1.091 1.513 1.5069 1.3994 1.3999 1.3924 1.0864 1.391 1.0857 1.3923 1.0842 1.3936 1.0842 1.0844 1.0241 1.024 1.0277 1.5157 1.0916 1.0872 1.5204 1.532 1.0887 1.0897 1.5335 1.529 1.0942 1.0901 1.09 1.0922 1.0252 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 2 2 2 13 13 14 12 12 12 15 15 16 14 14 17 16 16 19 16 16 21 17 17 23 18 18 23 19 19 21 14 14 14 28 28 29 32 32 32 33 33 34 35 35 35 36 36 37 30 30 30 35 35 38 31 31 31 32 32 40 12 12 12 30 30 31 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 17 17 17 18 18 18 19 19 19 21 21 21 23 23 23 27 27 27 27 27 27 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 35 35 35 35 35 35 42 42 42 42 42 42 6 7 7 3 12 12 4 8 8 5 9 9 6 10 10 5 11 11 13 14 42 14 42 42 15 16 27 16 27 27 17 18 18 19 20 20 21 22 22 23 24 24 23 25 25 21 26 26 28 29 44 29 44 44 33 34 42 34 42 42 36 37 42 37 42 42 35 38 39 38 39 39 32 40 41 40 41 41 30 31 43 31 43 43 120.4001 120.3474 119.2416 119.2607 118.1006 122.617 120.2047 121.2071 118.5879 120.2353 119.5577 120.2069 119.9292 119.9697 120.0973 119.9549 119.6794 120.3581 108.6105 113.5781 112.5178 108.3059 104.5296 108.8304 108.6588 115.995 107.755 108.9015 104.5442 110.3632 118.4797 122.2458 119.2731 120.4103 120.3578 119.1996 120.1617 121.2791 118.5548 119.9508 119.6902 120.3485 120.2257 119.5486 120.2255 119.9496 120.0575 119.9853 110.0186 112.2579 112.2046 107.1373 107.8084 107.173 112.0412 115.6935 103.0171 109.4914 106.859 109.1773 112.6318 112.9212 105.8115 109.306 107.3788 108.5132 102.6708 110.5604 111.1344 111.2844 112.9709 108.185 104.3126 110.9081 110.1087 113.0556 110.2295 108.1985 113.9154 114.6137 107.7072 105.9704 107.0091 107.1972 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 7 7 2 2 7 7 1 1 12 12 1 1 1 3 3 3 2 2 8 8 3 3 9 9 4 4 10 10 2 2 2 13 13 13 42 42 42 2 2 2 13 13 13 14 14 14 12 12 15 15 27 27 12 12 12 15 15 15 16 16 16 14 14 18 18 14 14 17 17 16 16 20 20 16 16 22 22 17 17 24 24 18 18 25 25 33 33 33 34 34 34 42 42 42 32 32 32 33 33 33 34 34 34 36 36 36 37 37 37 42 42 42 35 35 35 36 36 36 37 37 37 30 30 30 38 38 38 39 39 39 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 2 2 2 2 6 6 6 6 3 3 3 3 12 12 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 14 14 14 14 14 14 14 14 14 42 42 42 42 42 42 42 42 42 16 16 16 16 16 16 27 27 27 27 27 27 27 27 27 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 23 23 23 23 32 32 32 32 32 32 32 32 32 42 42 42 42 42 42 42 42 42 35 35 35 35 35 35 35 35 35 42 42 42 42 42 42 42 42 42 35 35 35 35 35 35 35 35 35 3 12 3 12 5 11 5 11 4 8 4 8 13 14 42 13 14 42 5 9 5 9 6 10 6 10 1 11 1 11 15 16 27 15 16 27 15 16 27 30 31 43 30 31 43 30 31 43 17 18 17 18 17 18 28 29 44 28 29 44 28 29 44 19 20 19 20 21 22 21 22 23 24 23 24 23 25 23 25 21 26 21 26 19 26 19 26 35 38 39 35 38 39 35 38 39 12 31 43 12 31 43 12 31 43 32 40 41 32 40 41 32 40 41 12 30 43 12 30 43 12 30 43 31 40 41 31 40 41 31 40 41 1.3823 -176.9668 -177.4087 4.2422 -0.9821 -179.9819 177.8222 -1.1776 -0.6949 179.5138 177.5761 -2.2152 -20.98 99.589 -136.2051 160.73 -78.701 45.5049 -0.3916 179.7026 179.4052 -0.5006 0.8017 -179.9001 -179.2931 0.0051 -0.1157 178.8773 -179.413 -0.4201 -169.2725 67.6988 -56.5394 -48.532 -171.5607 64.2012 64.5481 -58.4806 177.2812 47.0219 169.3133 -71.5002 -70.645 51.6463 170.8328 173.8114 -63.8973 55.2892 101.4241 -79.0108 -21.4773 158.0877 -135.6962 43.8688 169.248 -71.5446 49.2288 -75.2763 43.931 164.7044 41.6775 160.8849 -78.3418 -178.4986 3.5866 1.9232 -175.9917 179.2125 -0.0112 -1.2258 179.5505 -1.1088 -179.9353 176.8301 -1.9965 -0.282 179.8745 178.9626 -0.8809 -0.4167 -179.4126 178.4021 -0.5939 1.1116 -179.8918 -179.046 -0.0493 71.8878 -169.3157 -49.1604 -161.6521 -42.8557 77.2997 -42.6148 76.1816 -163.663 158.0684 31.1398 -83.0112 39.87 -87.0586 158.7904 -78.4588 154.6126 40.4616 98.4245 -23.5894 -143.3181 -137.1596 100.8265 -18.9023 -18.6016 -140.6155 99.6557 -134.1482 -7.6417 106.3799 105.3409 -128.1525 -14.131 -12.7021 113.8044 -132.174 37.9405 158.5287 -80.2341 -80.347 40.2412 161.4784 157.7213 -81.6905 39.5467 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00222 0.00428 0.00461 0.00786 0.01185 0.01455 0.01558 0.01625 0.01706 0.01813 0.01829 0.01871 0.01950 0.02119 0.02251 0.02388 0.02501 0.02611 0.02646 0.02695 0.02777 0.02806 0.02837 0.02882 0.02916 0.03056 0.03741 0.03766 0.03965 0.04083 0.04140 0.04364 0.04573 0.04643 0.04901 0.04941 0.05016 0.05078 0.05288 0.05378 0.05761 0.06063 0.06147 0.06319 0.06512 0.06847 0.06917 0.07260 0.08144 0.09227 0.10121 0.10429 0.11114 0.11206 0.11554 0.11963 0.11995 0.12412 0.12445 0.12612 0.12836 0.13040 0.13227 0.14912 0.15475 0.15771 0.18106 0.18760 0.18998 0.19328 0.19458 0.19620 0.19819 0.20392 0.20967 0.21139 0.22342 0.23968 0.24213 0.24610 0.27264 0.27569 0.28358 0.28944 0.29125 0.29422 0.30577 0.32738 0.33987 0.34113 0.35057 0.35309 0.35488 0.35561 0.35582 0.35685 0.35806 0.35884 0.36224 0.36417 0.36475 0.36696 0.36867 0.36909 0.36943 0.36971 0.37107 0.37134 0.37756 0.39752 0.42345 0.42602 0.42743 0.43177 0.43543 0.44123 0.44605 0.45412 0.47395 0.48393 0.48609 0.48809 0.51011 0.52084 0.52347 0.59881 Angle between quadratic step and forces= 69.61 degrees. 1 2 0.00022257 0.00000004 0.00000003 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 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 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 2.64383 2.63411 2.05559 2.64575 2.85928 2.62717 2.05256 2.63528 2.04910 2.62983 2.04937 2.04891 2.06901 2.95677 2.84113 2.06160 2.85925 2.84757 2.64448 2.64544 2.63117 2.05307 2.62863 2.05162 2.63116 2.04878 2.63356 2.04891 2.04930 1.93534 1.93499 1.94204 2.86420 2.06285 2.05459 2.87321 2.89499 2.05741 2.05926 2.89794 2.88946 2.06781 2.06004 2.05989 2.06403 1.93733 2.10138 2.10046 2.08116 2.08149 2.06124 2.14007 2.09797 2.11546 2.06975 2.09850 2.08668 2.09801 2.09316 2.09387 2.09609 2.09361 2.08880 2.10064 1.89561 1.98231 1.96381 1.89029 1.82439 1.89945 1.89645 2.02449 1.88068 1.90069 1.82464 1.92620 2.06786 2.13359 2.08171 2.10156 2.10064 2.08042 2.09722 2.11672 2.06917 2.09354 2.08899 2.10048 2.09834 2.08652 2.09833 2.09352 2.09540 2.09414 1.92019 1.95927 1.95834 1.86990 1.88161 1.87052 1.95549 2.01923 1.79799 1.91099 1.86504 1.90550 1.96580 1.97085 1.84676 1.90775 1.87411 1.89391 1.79194 1.92964 1.93966 1.94228 1.97171 1.88818 1.82060 1.93571 1.92176 1.97319 1.92387 1.88842 1.98820 2.00039 1.87984 1.84953 1.86766 1.87094 0.02413 -3.08865 -3.09637 0.07404 -0.01714 -3.14128 3.10358 -0.02055 -0.01213 3.13311 3.09929 -0.03866 -0.36617 1.73816 -2.37723 2.80527 -1.37359 0.79421 -0.00683 3.13640 3.13121 -0.00874 0.01399 -3.13985 -3.12926 0.00009 -0.00202 3.12200 -3.13135 -0.00733 -2.95436 1.18157 -0.98680 -0.84704 -2.99430 1.12052 1.12658 -1.02068 3.09414 0.82069 2.95507 -1.24791 -1.23299 0.90140 2.98159 3.03358 -1.11522 0.96498 1.77019 -1.37900 -0.37485 2.75915 -2.36835 0.76566 2.95394 -1.24869 0.85920 -1.31382 0.76674 2.87463 0.72741 2.80797 -1.36732 -3.11539 0.06260 0.03357 -3.07163 3.12785 -0.00020 -0.02139 3.13375 -0.01935 -3.14046 3.08627 -0.03485 -0.00492 3.13940 3.12349 -0.01537 -0.00727 -3.13134 3.11370 -0.01036 0.01940 -3.13970 -3.12494 -0.00086 1.25468 -2.95512 -0.85801 -2.82136 -0.74797 1.34913 -0.74377 1.32962 -2.85646 2.75881 0.54349 -1.44882 0.69586 -1.51946 2.77141 -1.36936 2.69850 0.70619 1.71783 -0.41171 -2.50137 -2.39389 1.75975 -0.32991 -0.32466 -2.45420 1.73932 -2.34133 -0.13337 1.85668 1.83855 -2.23668 -0.24663 -0.22169 1.98626 -2.30687 0.66219 2.76685 -1.40035 -1.40232 0.70234 2.81833 2.75276 -1.42577 0.69022 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00003 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 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0.00001 -0.00001 0.00004 -0.00000 0.00000 -0.00002 -0.00001 0.00002 -0.00004 -0.00003 0.00000 -0.00000 0.00006 -0.00001 0.00001 0.00002 0.00005 -0.00000 0.00002 -0.00000 -0.00004 -0.00001 0.00003 0.00001 -0.00004 0.00001 -0.00010 0.00008 -0.00004 -0.00003 0.00007 0.00002 -0.00001 -0.00002 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00006 0.00001 0.00008 -0.00002 -0.00011 -0.00002 0.00005 0.00002 0.00008 -0.00007 -0.00006 0.00002 -0.00000 -0.00002 0.00000 -0.00001 0.00002 0.00004 -0.00006 0.00002 0.00002 -0.00000 -0.00002 -0.00003 0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00008 0.00006 0.00001 -0.00005 0.00005 0.00001 0.00001 -0.00005 0.00003 -0.00002 -0.00002 0.00007 -0.00003 -0.00001 0.00000 -0.00000 0.00003 0.00002 -0.00000 -0.00004 0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00006 -0.00000 0.00001 -0.00003 -0.00000 -0.00004 -0.00019 -0.00003 -0.00007 0.00010 0.00008 0.00018 -0.00005 0.00006 0.00015 0.00024 -0.00003 0.00006 -0.00035 -0.00023 -0.00032 -0.00018 -0.00006 -0.00015 0.00001 -0.00004 -0.00007 -0.00012 -0.00013 -0.00010 -0.00008 -0.00005 0.00008 -0.00002 0.00006 -0.00005 -0.00004 -0.00017 -0.00013 0.00002 -0.00010 -0.00007 -0.00001 -0.00014 -0.00010 -0.00010 -0.00009 -0.00014 -0.00007 -0.00006 -0.00011 -0.00010 -0.00009 -0.00014 0.00031 0.00009 0.00024 0.00002 0.00031 0.00009 -0.00043 -0.00050 -0.00045 -0.00048 -0.00056 -0.00050 -0.00046 -0.00053 -0.00048 0.00001 -0.00017 0.00022 0.00004 0.00001 0.00018 -0.00021 -0.00004 -0.00011 -0.00015 0.00006 0.00002 0.00010 0.00007 -0.00007 -0.00010 -0.00000 -0.00001 0.00004 0.00003 0.00001 0.00002 0.00004 0.00004 -0.00003 -0.00003 -0.00003 -0.00010 -0.00010 -0.00010 -0.00002 -0.00003 -0.00002 0.00014 0.00012 0.00018 0.00013 0.00011 0.00017 0.00013 0.00012 0.00017 0.00018 0.00019 0.00021 0.00015 0.00016 0.00018 0.00017 0.00018 0.00019 -0.00022 -0.00017 -0.00020 -0.00020 -0.00015 -0.00018 -0.00022 -0.00017 -0.00021 -0.00010 -0.00011 -0.00014 -0.00006 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-0.00000 -0.00004 0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00006 -0.00000 0.00001 -0.00003 -0.00000 -0.00004 -0.00019 -0.00003 -0.00007 0.00010 0.00008 0.00018 -0.00005 0.00006 0.00015 0.00024 -0.00003 0.00006 -0.00035 -0.00023 -0.00032 -0.00018 -0.00006 -0.00015 0.00001 -0.00004 -0.00007 -0.00012 -0.00013 -0.00010 -0.00008 -0.00005 0.00008 -0.00002 0.00006 -0.00005 -0.00004 -0.00017 -0.00013 0.00002 -0.00010 -0.00007 -0.00001 -0.00014 -0.00010 -0.00010 -0.00009 -0.00014 -0.00007 -0.00006 -0.00011 -0.00010 -0.00009 -0.00014 0.00031 0.00009 0.00024 0.00002 0.00031 0.00009 -0.00043 -0.00050 -0.00045 -0.00048 -0.00056 -0.00050 -0.00046 -0.00053 -0.00048 0.00001 -0.00017 0.00022 0.00004 0.00001 0.00018 -0.00021 -0.00004 -0.00011 -0.00015 0.00006 0.00002 0.00010 0.00007 -0.00007 -0.00010 -0.00000 -0.00001 0.00004 0.00003 0.00001 0.00002 0.00004 0.00004 -0.00003 -0.00003 -0.00003 -0.00010 -0.00010 -0.00010 -0.00002 -0.00003 -0.00002 0.00014 0.00012 0.00018 0.00013 0.00011 0.00017 0.00013 0.00012 0.00017 0.00018 0.00019 0.00021 0.00015 0.00016 0.00018 0.00017 0.00018 0.00019 -0.00022 -0.00017 -0.00020 -0.00020 -0.00015 -0.00018 -0.00022 -0.00017 -0.00021 -0.00010 -0.00011 -0.00014 -0.00006 -0.00007 -0.00009 -0.00009 -0.00010 -0.00012 2.64382 2.63409 2.05559 2.64574 2.85929 2.62722 2.05253 2.63529 2.04910 2.62982 2.04937 2.04891 2.06903 2.95671 2.84110 2.06157 2.85924 2.84760 2.64443 2.64549 2.63118 2.05309 2.62863 2.05161 2.63116 2.04877 2.63360 2.04891 2.04930 1.93532 1.93498 1.94206 2.86417 2.06282 2.05459 2.87321 2.89505 2.05740 2.05927 2.89797 2.88951 2.06781 2.06006 2.05989 2.06399 1.93732 2.10141 2.10047 2.08112 2.08151 2.06114 2.14015 2.09793 2.11543 2.06982 2.09852 2.08667 2.09799 2.09315 2.09386 2.09611 2.09360 2.08880 2.10065 1.89559 1.98237 1.96382 1.89037 1.82437 1.89934 1.89643 2.02454 1.88070 1.90077 1.82457 1.92614 2.06789 2.13359 2.08169 2.10156 2.10063 2.08044 2.09725 2.11666 2.06919 2.09356 2.08898 2.10046 2.09830 2.08655 2.09834 2.09350 2.09541 2.09414 1.92011 1.95933 1.95835 1.86985 1.88166 1.87053 1.95549 2.01918 1.79801 1.91096 1.86502 1.90557 1.96577 1.97083 1.84676 1.90775 1.87414 1.89393 1.79194 1.92960 1.93968 1.94229 1.97171 1.88820 1.82061 1.93570 1.92178 1.97319 1.92387 1.88840 1.98826 2.00038 1.87986 1.84951 1.86766 1.87090 0.02393 -3.08868 -3.09643 0.07414 -0.01707 -3.14110 3.10354 -0.02050 -0.01198 3.13334 3.09926 -0.03860 -0.36652 1.73793 -2.37755 2.80509 -1.37365 0.79406 -0.00682 3.13637 3.13114 -0.00886 0.01386 -3.13995 -3.12933 0.00004 -0.00193 3.12198 -3.13129 -0.00738 -2.95441 1.18140 -0.98693 -0.84702 -2.99440 1.12045 1.12656 -1.02082 3.09404 0.82059 2.95498 -1.24805 -1.23306 0.90134 2.98149 3.03348 -1.11531 0.96484 1.77049 -1.37891 -0.37461 2.75917 -2.36803 0.76575 2.95351 -1.24919 0.85876 -1.31430 0.76619 2.87413 0.72695 2.80744 -1.36780 -3.11538 0.06243 0.03379 -3.07159 3.12785 -0.00001 -0.02161 3.13371 -0.01947 -3.14062 3.08633 -0.03482 -0.00482 3.13947 3.12341 -0.01548 -0.00728 -3.13135 3.11374 -0.01033 0.01941 -3.13969 -3.12490 -0.00082 1.25465 -2.95515 -0.85804 -2.82146 -0.74807 1.34904 -0.74379 1.32959 -2.85648 2.75895 0.54362 -1.44864 0.69599 -1.51935 2.77159 -1.36923 2.69861 0.70636 1.71802 -0.41152 -2.50116 -2.39373 1.75991 -0.32973 -0.32449 -2.45403 1.73951 -2.34155 -0.13354 1.85648 1.83834 -2.23683 -0.24682 -0.22192 1.98609 -2.30708 0.66209 2.76674 -1.40049 -1.40237 0.70227 2.81824 2.75267 -1.42587 0.69010 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000005 0.001006 0.000223 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.125900e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 14 14 14 16 16 17 17 18 18 19 19 21 21 23 27 27 27 30 30 30 30 31 31 31 31 32 32 32 35 35 42 2 6 7 3 12 4 8 5 9 6 10 11 13 14 42 15 16 27 17 18 19 20 21 22 23 24 23 25 26 28 29 44 32 33 34 42 35 36 37 42 35 38 39 40 41 43 1.3991 1.3939 1.0878 1.4001 1.5131 1.3902 1.0862 1.3945 1.0843 1.3916 1.0845 1.0842 1.0949 1.5647 1.5035 1.091 1.513 1.5069 1.3994 1.3999 1.3924 1.0864 1.391 1.0857 1.3923 1.0842 1.3936 1.0842 1.0844 1.0241 1.024 1.0277 1.5157 1.0916 1.0872 1.5204 1.532 1.0887 1.0897 1.5335 1.529 1.0942 1.0901 1.09 1.0922 1.0252 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 2 2 2 13 13 14 12 12 12 15 15 16 14 14 17 16 16 19 16 16 21 17 17 23 18 18 23 19 19 21 14 14 14 28 28 29 32 32 32 33 33 34 35 35 35 36 36 37 30 30 30 35 35 38 31 31 31 32 32 40 12 12 12 30 30 31 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 17 17 17 18 18 18 19 19 19 21 21 21 23 23 23 27 27 27 27 27 27 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 35 35 35 35 35 35 42 42 42 42 42 42 6 7 7 3 12 12 4 8 8 5 9 9 6 10 10 5 11 11 13 14 42 14 42 42 15 16 27 16 27 27 17 18 18 19 20 20 21 22 22 23 24 24 23 25 25 21 26 26 28 29 44 29 44 44 33 34 42 34 42 42 36 37 42 37 42 42 35 38 39 38 39 39 32 40 41 40 41 41 30 31 43 31 43 43 120.4001 120.3474 119.2416 119.2607 118.1006 122.617 120.2047 121.2071 118.5879 120.2353 119.5577 120.2069 119.9292 119.9697 120.0973 119.9549 119.6794 120.3581 108.6105 113.5781 112.5178 108.3059 104.5296 108.8304 108.6588 115.995 107.755 108.9015 104.5442 110.3632 118.4797 122.2458 119.2731 120.4103 120.3578 119.1996 120.1617 121.2791 118.5548 119.9508 119.6902 120.3485 120.2257 119.5486 120.2255 119.9496 120.0575 119.9853 110.0186 112.2579 112.2046 107.1373 107.8084 107.173 112.0412 115.6935 103.0171 109.4914 106.859 109.1773 112.6318 112.9212 105.8115 109.306 107.3788 108.5132 102.6708 110.5604 111.1344 111.2844 112.9709 108.185 104.3126 110.9081 110.1087 113.0556 110.2295 108.1985 113.9154 114.6137 107.7072 105.9704 107.0091 107.1972 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 2 2 7 7 1 1 12 12 1 1 1 3 3 3 2 2 8 8 3 3 9 9 4 4 10 10 2 2 2 13 13 13 42 42 42 2 2 2 13 13 13 14 14 14 12 12 15 15 27 27 12 12 12 15 15 15 16 16 16 14 14 18 18 14 14 17 17 16 16 20 20 16 16 22 22 17 17 24 24 18 18 25 25 33 33 33 34 34 34 42 42 42 32 32 32 33 33 33 34 34 34 36 36 36 37 37 37 42 42 42 35 35 35 36 36 36 37 37 37 30 30 30 38 38 38 39 39 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 2 2 2 2 6 6 6 6 3 3 3 3 12 12 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 14 14 14 14 14 14 14 14 14 42 42 42 42 42 42 42 42 42 16 16 16 16 16 16 27 27 27 27 27 27 27 27 27 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 23 23 23 23 32 32 32 32 32 32 32 32 32 42 42 42 42 42 42 42 42 42 35 35 35 35 35 35 35 35 35 42 42 42 42 42 42 42 42 42 35 35 35 35 35 35 35 35 3 12 3 12 5 11 5 11 4 8 4 8 13 14 42 13 14 42 5 9 5 9 6 10 6 10 1 11 1 11 15 16 27 15 16 27 15 16 27 30 31 43 30 31 43 30 31 43 17 18 17 18 17 18 28 29 44 28 29 44 28 29 44 19 20 19 20 21 22 21 22 23 24 23 24 23 25 23 25 21 26 21 26 19 26 19 26 35 38 39 35 38 39 35 38 39 12 31 43 12 31 43 12 31 43 32 40 41 32 40 41 32 40 41 12 30 43 12 30 43 12 30 43 31 40 41 31 40 41 31 40 1.3823 -176.9668 -177.4087 4.2422 -0.9821 -179.9819 177.8222 -1.1776 -0.6949 179.5138 177.5761 -2.2152 -20.98 99.589 -136.2051 160.73 -78.701 45.5049 -0.3916 179.7026 179.4052 -0.5006 0.8017 -179.9001 -179.2931 0.0051 -0.1157 178.8773 -179.413 -0.4201 -169.2725 67.6988 -56.5394 -48.532 -171.5607 64.2012 64.5481 -58.4806 177.2812 47.0219 169.3133 -71.5002 -70.645 51.6463 170.8328 173.8114 -63.8973 55.2892 101.4241 -79.0108 -21.4773 158.0877 -135.6962 43.8688 169.248 -71.5446 49.2288 -75.2763 43.931 164.7044 41.6775 160.8849 -78.3418 -178.4986 3.5866 1.9232 -175.9917 179.2125 -0.0112 -1.2258 179.5505 -1.1088 -179.9353 176.8301 -1.9965 -0.282 179.8745 178.9626 -0.8809 -0.4167 -179.4126 178.4021 -0.5939 1.1116 -179.8918 -179.046 -0.0493 71.8878 -169.3157 -49.1604 -161.6521 -42.8557 77.2997 -42.6148 76.1816 -163.663 158.0684 31.1398 -83.0112 39.87 -87.0586 158.7904 -78.4588 154.6126 40.4616 98.4245 -23.5894 -143.3181 -137.1596 100.8265 -18.9023 -18.6016 -140.6155 99.6557 -134.1482 -7.6417 106.3799 105.3409 -128.1525 -14.131 -12.7021 113.8044 -132.174 37.9405 158.5287 -80.2341 -80.347 40.2412 161.4784 157.7213 -81.6905 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-31+G(d,p) (6D, 7F) 0.10000e-02 0.10000e-05 F 44 44 44 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0427446877 PCM UFF Total charges None Matrix inversion Chloroform 4.711300 2.090627 0.000000 1.399056 0.000000 2.415034 1.400069 0.000000 2.783424 2.418968 1.390236 0.000000 2.411814 2.796833 2.414533 1.394531 0.000000 1.393911 2.423643 2.788975 2.412037 1.391644 0.000000 1.087771 2.162964 3.405358 3.870687 3.392219 2.146532 0.000000 3.409604 2.171593 1.086168 2.134861 3.388637 3.874854 4.318702 0.000000 3.867718 3.398612 2.143790 1.084339 2.154553 3.396046 4.954867 2.444915 0.000000 3.395555 3.881308 3.395931 2.152153 1.084479 2.150910 4.286844 4.278188 2.481832 0.000000 2.148307 3.402919 3.873154 3.397376 2.153468 1.084238 2.462224 4.959047 4.295945 2.483466 0.000000 2.498180 1.513066 2.556028 3.824273 4.308358 3.790496 2.691904 2.800131 4.697038 5.392716 4.645716 0.000000 2.562456 2.132014 3.409829 4.539830 4.756811 3.950034 2.308690 3.805812 5.499687 5.818338 4.615170 1.094874 0.000000 3.463739 2.575162 3.340260 4.569056 5.113858 4.659737 3.596102 3.379233 5.341408 6.159011 5.478595 1.564658 2.173256 0.000000 4.292549 3.486111 4.333505 5.608096 6.133159 5.577068 4.214445 4.291147 6.380613 7.190495 6.330874 2.174985 2.412998 1.090952 0.000000 4.342433 3.219842 3.360557 4.532212 5.377300 5.298585 4.759974 3.013011 5.039797 6.349308 6.230650 2.610114 3.512887 1.513048 2.132822 0.000000 5.593187 4.374882 4.415938 5.638518 6.618479 6.599259 5.964715 3.806044 6.014962 7.587425 7.557427 3.520064 4.349283 2.503387 2.575926 1.399400 0.000000 4.378397 3.366681 3.083838 3.924465 4.807997 5.000498 5.011967 2.778171 4.260947 5.647208 5.939657 3.379692 4.355947 2.551336 3.400641 1.399907 2.415344 0.000000 6.614111 5.350841 5.067857 6.135269 7.252768 7.460310 7.118544 4.279622 6.281480 8.129711 8.458377 4.728596 5.644996 3.793165 3.958935 2.422717 1.392357 2.789083 0.000000 5.972305 4.794151 5.051958 6.363354 7.283194 7.115629 6.186103 4.489572 6.822437 8.300782 8.036647 3.649913 4.277796 2.699573 2.330550 2.162278 1.086439 3.403923 2.143588 0.000000 5.627860 4.568154 3.969595 4.619066 5.656713 6.096819 6.343375 3.408033 4.640768 6.365023 7.054609 4.626896 5.651030 3.821944 4.534395 2.418974 2.783256 1.391009 2.412109 3.868604 0.000000 3.734088 2.984743 2.727102 3.303874 3.980319 4.166719 4.424734 2.790832 3.737633 4.768785 5.047463 3.395612 4.287785 2.793130 3.791506 2.171781 3.409900 1.085668 3.874432 4.317622 2.134785 0.000000 6.627963 5.429743 4.877571 5.690974 6.832031 7.242304 7.279994 4.105637 5.666030 7.585360 8.237525 5.182706 6.194334 4.308335 4.758559 2.795954 2.411028 2.414300 1.392348 3.389839 1.393623 3.387566 0.000000 7.584703 6.292429 6.020312 7.112188 8.267328 8.474733 8.050421 5.168997 7.215309 9.148155 9.480605 5.551912 6.408957 4.649859 4.628093 3.402130 2.146966 3.873142 1.084167 2.459607 3.397056 4.958518 2.153942 0.000000 6.001074 5.074120 4.304320 4.636225 5.622676 6.235336 6.798972 3.838922 4.481321 6.171584 7.147405 5.396181 6.418187 4.693263 5.490749 3.398533 3.867433 2.144299 3.396182 4.952558 1.084234 2.444726 2.153845 4.295645 0.000000 7.606190 6.410873 5.730621 6.417067 7.599896 8.130163 8.304620 4.906950 6.237003 8.270852 9.127415 6.232574 7.257766 5.392725 5.820156 3.880394 3.394312 3.395938 2.151091 4.283885 2.151471 4.277376 1.084442 2.483317 2.481412 0.000000 3.277754 2.949872 3.852094 4.778901 4.975728 4.326078 3.234578 4.206400 5.636891 5.933439 4.943908 2.481285 2.729335 1.506868 2.070385 2.479250 3.648459 2.956059 4.800904 3.937817 4.292923 2.746476 5.061609 5.722621 4.955837 6.113567 0.000000 4.196617 3.833184 4.538333 5.403789 5.652305 5.114703 4.196128 4.774190 6.161071 6.546990 5.706630 3.378492 3.700569 2.091909 2.463231 2.565601 3.595826 2.900270 4.602524 3.947390 4.073614 2.793046 4.799421 5.500946 4.705565 5.798066 1.024137 0.000000 3.440005 3.401129 4.526310 5.428811 5.442298 4.561082 3.061054 4.977515 6.369158 6.391014 5.013276 2.801817 2.632112 2.118492 2.296732 3.363434 4.397281 3.972446 5.637736 4.480512 5.307609 3.739911 6.018096 6.490203 5.978020 7.076766 1.023953 1.647830 0.000000 3.845658 2.919393 3.247314 4.336567 5.016389 4.811183 4.164188 3.160146 4.948367 5.984425 5.671438 2.534857 2.795064 3.886827 4.204028 4.421297 4.818178 5.109797 5.746946 4.788720 6.000371 5.269380 6.276444 6.325105 6.726620 7.162831 5.014053 5.875950 5.267468 0.000000 4.897381 3.890292 4.534080 5.887377 6.596304 6.177882 4.906229 4.260821 6.553290 7.662628 7.009678 2.555907 2.659785 3.054123 2.715393 3.684776 3.608490 4.898794 4.755105 3.078369 5.797209 5.381357 5.735196 5.127723 6.771465 6.678627 4.398654 5.051050 4.534376 2.438541 0.000000 5.335380 4.386685 4.629580 5.726612 6.490710 6.320918 5.555784 4.314548 6.210116 7.429253 7.158499 3.733959 3.893727 4.846530 4.894286 5.260476 5.276873 6.113408 6.103490 5.017853 6.846344 6.464741 6.836150 6.442926 7.652964 7.638537 6.135152 6.923505 6.343886 1.515671 2.417235 0.000000 3.437042 2.890866 3.552678 4.507921 4.887213 4.429739 3.546029 3.777004 5.268114 5.840187 5.143224 2.600338 2.458753 4.105618 4.395763 4.940910 5.507049 5.627674 6.560733 5.435203 6.668283 5.624846 7.077138 7.193335 7.363633 8.016051 4.994981 5.947424 5.063499 1.091616 2.865292 2.175014 0.000000 3.750054 2.788027 2.669812 3.577260 4.381140 4.451901 4.320080 2.543798 4.052705 5.274099 5.374482 2.926475 3.413477 4.253008 4.786835 4.545187 5.039092 4.948288 5.790459 5.223410 5.720514 5.025203 6.096013 6.431282 6.312966 6.911890 5.302590 6.136823 5.695572 1.087242 3.354343 2.215462 1.779253 0.000000 5.659893 4.763786 5.320387 6.566779 7.247654 6.853753 5.644106 5.050900 7.178617 8.263972 7.636551 3.672764 3.597838 4.503147 4.215974 5.114231 4.983833 6.230989 5.982136 4.441586 7.058672 6.667302 6.946730 6.233977 7.988410 7.813685 5.789679 6.518094 5.843159 2.377374 1.531963 1.529038 2.724263 3.369521 0.000000 5.606912 4.465361 4.912726 6.294848 7.147667 6.854876 5.706005 4.437061 6.851527 8.207671 7.746653 3.142310 3.472024 3.187033 2.748981 3.424794 2.952623 4.695466 3.977419 2.271669 5.399719 5.372677 5.101947 4.196910 6.429990 5.983165 4.629243 5.094392 4.898127 3.205900 1.088734 3.010811 3.831310 3.952289 2.194515 0.000000 4.796243 4.008153 4.919761 6.251015 6.781567 6.160265 4.583663 4.831603 7.033676 7.861395 6.886059 2.541464 2.287548 2.849777 2.260940 3.825800 3.895076 5.106169 5.186319 3.280870 6.147706 5.497670 6.181062 5.604118 7.127920 7.180952 3.964861 4.620608 3.883055 3.115119 1.089711 3.291260 3.207092 4.074348 2.198801 1.776878 0.000000 5.919614 4.808281 4.771044 5.854951 6.804949 6.832006 6.281285 4.220891 6.169795 7.712494 7.750596 4.215979 4.603011 5.137927 5.223942 5.238144 5.060031 6.015705 5.664093 4.864260 6.539561 6.489008 6.373880 5.899837 7.331411 7.068540 6.527571 7.221011 6.875218 2.158595 2.836962 1.094239 3.073303 2.482167 2.179450 3.056335 3.870545 0.000000 5.835989 5.059530 5.297890 6.243506 6.899624 6.717866 6.011860 5.081607 6.705546 7.766971 7.471816 4.568543 4.586597 5.808006 5.865744 6.297651 6.363689 7.095117 7.172504 6.100210 7.836176 7.368819 7.865047 7.497045 8.593768 8.642441 7.013628 7.855752 7.150886 2.162664 3.378165 1.090128 2.467179 2.687127 2.197125 4.035643 4.123586 1.769262 0.000000 6.709454 5.750522 6.218713 7.486849 8.249863 7.907611 6.698590 5.821427 8.026685 9.263943 8.710885 4.601058 4.577093 5.219905 4.800949 5.672793 5.281248 6.844461 6.153574 4.605752 7.541275 7.402511 7.234184 6.215687 8.510348 8.023632 6.567237 7.201817 6.636330 3.345129 2.174166 2.198094 3.788841 4.243329 1.090047 2.376222 2.815838 2.453887 2.719058 0.000000 5.674817 5.017111 5.774963 6.958538 7.452278 6.885972 5.475448 5.690647 7.669732 8.456451 7.546794 3.950312 3.567216 4.891082 4.550804 5.753571 5.772290 6.879821 6.878013 5.200180 7.833878 7.200227 7.830183 7.179492 8.748986 8.745108 5.997320 6.793285 5.871619 2.781517 2.165742 2.164693 2.690168 3.838754 1.092237 3.021127 2.355670 3.062617 2.431105 1.767724 0.000000 3.671102 2.508418 3.018178 4.360404 5.120105 4.841708 3.943629 2.810288 5.030943 6.175890 5.758435 1.503463 2.070049 2.495419 2.753922 3.035102 3.409950 3.951717 4.490869 3.355228 4.918972 4.265882 5.141566 5.116889 5.772602 6.109866 3.802813 4.566208 4.145004 1.520437 1.533526 2.376367 2.113304 2.140064 2.445171 2.129419 2.144854 2.747292 3.344708 3.317614 3.023883 0.000000 4.128870 2.788530 2.847961 4.198157 5.186375 5.158026 4.593042 2.289481 4.689824 6.205612 6.160889 2.061317 2.913546 2.623652 3.003369 2.601400 2.804406 3.404969 3.681579 2.946716 4.162510 3.889600 4.273959 4.309532 5.025056 5.190471 4.024500 4.636244 4.575167 2.067531 2.081436 2.731765 2.920357 2.285853 3.004458 2.176842 2.854768 2.689479 3.760783 3.667681 3.798415 1.025193 0.000000 2.616820 2.520239 3.337254 4.036428 4.085175 3.459882 2.751413 3.889321 4.919771 4.991876 4.064925 2.627206 2.951572 2.120672 2.943502 2.869979 4.207273 2.914792 5.232631 4.666023 4.259793 2.342132 5.254619 6.235085 4.739344 6.270947 1.027683 1.657939 1.651064 5.063891 4.935943 6.348860 4.991598 5.172450 6.227669 5.256125 4.616267 6.745122 7.163588 7.090768 6.423963 4.053992 4.245328 0.000000 0.3635120 0.3379901 0.2268155 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 500 RedAO= T EigKep= 1.77D-06 NBF= 500 NBsUse= 499 1.00D-06 EigRej= 8.16D-07 NBFU= 499 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 499 497 499 499 499 MxSgAt= 44 MxSgA2= 44. 1 open 1 1 1 -809.318384285042 -809.318384285 1 -0.0000 8.015750934905e+02 -5.050932386492e+03 1.830935900177e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589421550 LenY= 8589171050 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. -0.0000 Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 13603 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 8589934592 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 132 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 6.15D-14 1.00D-09 XBig12= 2.26D+02 3.82D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 6.15D-14 1.00D-09 XBig12= 1.57D+01 2.72D-01. 132 vectors produced by pass 2 Test12= 6.15D-14 1.00D-09 XBig12= 2.73D-01 3.80D-02. 132 vectors produced by pass 3 Test12= 6.15D-14 1.00D-09 XBig12= 2.10D-03 2.30D-03. 132 vectors produced by pass 4 Test12= 6.15D-14 1.00D-09 XBig12= 1.25D-05 1.66D-04. 132 vectors produced by pass 5 Test12= 6.15D-14 1.00D-09 XBig12= 7.04D-08 1.55D-05. 119 vectors produced by pass 6 Test12= 6.15D-14 1.00D-09 XBig12= 4.01D-10 1.38D-06. 26 vectors produced by pass 7 Test12= 6.15D-14 1.00D-09 XBig12= 2.06D-12 7.16D-08. 3 vectors produced by pass 8 Test12= 6.15D-14 1.00D-09 XBig12= 1.02D-14 4.35D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 940 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 245.82 Bohr**3. 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3.23671 3.30050 3.31990 3.32291 3.32582 3.32926 3.33842 3.36792 3.36889 3.38610 3.39065 3.39519 3.41482 3.44022 3.47801 3.48883 3.49498 3.50632 3.54627 3.56342 3.56912 3.57327 3.57780 3.61428 3.62970 3.94007 3.94450 4.24183 4.37854 4.38698 4.40319 4.41154 4.43352 4.48805 4.50085 4.51438 4.53159 4.56419 4.58000 4.61045 4.63111 4.69007 4.76837 4.82991 4.87117 4.92715 4.94559 -1.78452477e+00 -5.81297795e+00 -9.28672041e-01 2.47680752e+02 -5.23345836e+00 2.86444120e+02 2.87296041e+01 -2.25048021e+00 2.03332569e+02 -26.6839 -10.7645 -0.0004 0.0004 0.0007 33.8937 39.9971 65.1988 81.9186 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.5492 64.4053 81.3690 95.1256 116.2762 129.8698 143.6406 166.0543 209.5605 230.3105 275.0373 288.1744 289.5711 301.5940 319.8902 388.2821 403.9208 437.9905 444.9618 464.2823 481.6550 531.6146 570.4950 588.8276 589.5320 633.6844 634.2342 670.4590 695.8938 742.4563 755.1694 756.1226 786.1006 799.2738 850.5166 870.8157 875.0884 887.5981 902.5204 907.1922 940.7794 949.5516 980.2887 990.2026 998.6833 999.7353 1021.3670 1022.8247 1025.8865 1032.4691 1040.1272 1047.1916 1059.6231 1064.7064 1065.9930 1081.7751 1089.2779 1099.6948 1111.1907 1128.5689 1133.3719 1149.5544 1152.1281 1195.5844 1200.3240 1216.4272 1220.5319 1228.5421 1242.6334 1250.3613 1277.4042 1295.1059 1304.0228 1309.3045 1349.3585 1354.9708 1364.3269 1371.1157 1379.1878 1387.8436 1391.9141 1410.7938 1418.4560 1427.7558 1442.2182 1471.0569 1488.3255 1497.0593 1507.6556 1509.8790 1515.9998 1533.4684 1544.9297 1548.0078 1560.1452 1562.6573 1665.3335 1668.8047 1671.4560 1684.1627 1684.5124 1724.5556 3090.4881 3108.2514 3126.5995 3139.0507 3145.4506 3176.0373 3178.4306 3187.9309 3207.9709 3214.5051 3218.4644 3219.8790 3221.1296 3226.4195 3232.2900 3234.2688 3242.0238 3242.3364 3250.1786 3251.5886 3427.6245 3479.5933 3531.8439 3576.0602 4.5732 4.4492 4.1665 3.7007 2.5264 3.4783 3.1266 3.9469 3.4769 3.2721 3.9190 2.0611 3.5704 3.1607 3.1873 1.4417 3.8971 2.8771 3.1381 2.5903 3.3728 3.3814 4.1800 3.5954 2.0310 6.3490 6.1692 3.4568 3.8616 2.5318 3.4089 1.7259 1.5630 2.2015 1.5198 2.4356 2.4430 2.7321 1.2854 1.2669 2.2619 2.5126 1.5157 1.4395 1.7406 1.4016 4.7786 5.1387 3.9422 1.4415 1.3411 1.4112 2.8774 2.4318 2.5498 1.8418 1.4757 1.7465 1.4210 1.5914 1.5740 1.5639 1.6099 1.1109 1.1190 1.1312 1.5155 1.6740 1.4332 1.5138 1.4921 1.2629 2.2504 1.2719 1.8822 1.8055 1.8251 1.9707 1.5571 1.3252 1.2672 1.3405 1.3100 1.4190 1.1765 1.3559 1.2581 1.1252 1.9758 1.8974 1.0955 1.1043 1.5825 1.3809 1.4840 1.4678 3.3316 5.3620 1.2077 4.9732 4.8250 1.0895 1.0705 1.0877 1.0623 1.0629 1.0603 1.0859 1.0997 1.1067 1.0899 1.1100 1.0886 1.0896 1.0896 1.1057 1.0903 1.0906 1.0949 1.0952 1.0995 1.0994 1.0437 1.0763 1.0814 1.0891 0.0038 0.0109 0.0163 0.0197 0.0201 0.0346 0.0380 0.0641 0.0900 0.1023 0.1747 0.1008 0.1764 0.1694 0.1922 0.1281 0.3746 0.3252 0.3661 0.3290 0.4610 0.5630 0.8016 0.7345 0.4159 1.5021 1.4621 0.9155 1.1018 0.8223 1.1454 0.5814 0.5691 0.8286 0.6478 1.0882 1.1022 1.2682 0.6169 0.6143 1.1795 1.3348 0.8582 0.8316 1.0228 0.8254 2.9371 3.1674 2.4445 0.9054 0.8549 0.9118 1.9035 1.6242 1.7071 1.2699 1.0316 1.2444 1.0337 1.1942 1.1912 1.2176 1.2591 0.9356 0.9499 0.9862 1.3302 1.4886 1.3039 1.3944 1.4345 1.2480 2.2547 1.2846 2.0192 1.9530 2.0016 2.1828 1.7451 1.5039 1.4465 1.5720 1.5529 1.7043 1.4418 1.7287 1.6419 1.4859 2.6461 2.5486 1.4834 1.5300 2.2255 1.9497 2.1283 2.1117 5.4439 8.7981 1.9879 8.3110 8.0666 1.9090 6.0239 6.1914 6.1182 6.1710 6.1809 6.4539 6.5458 6.6267 6.6086 6.7576 6.6439 6.6556 6.6606 6.7813 6.7113 6.7216 6.7805 6.7835 6.8431 6.8487 7.2246 7.6782 7.9479 8.2058 3.7725 0.5887 0.7811 2.0327 1.1771 0.6278 0.0306 6.7196 7.8214 10.6089 8.4990 5.3495 9.3099 20.8331 6.9739 2.9221 10.8308 2.9069 0.6290 2.5466 23.4283 6.0169 1.4784 19.0962 1.5533 0.0570 0.8973 11.5982 3.2832 4.0292 24.8885 127.9559 4.4884 59.8848 5.2649 6.0213 7.8581 11.5662 0.6000 0.2332 6.9079 10.3245 9.3772 3.6357 11.1401 6.0032 24.6994 5.2767 7.8953 2.1634 0.5513 5.9140 29.7355 25.7824 7.2371 2.2028 17.8303 12.7003 11.4861 51.3782 4.0400 5.6859 10.7230 0.1081 0.9813 2.5986 2.0684 7.1540 15.5133 21.2184 23.5699 4.2332 6.2555 1.6053 4.7824 1.4294 13.7005 3.0124 12.3545 2.0962 2.8003 9.6614 33.5562 22.1864 53.9359 8.2579 43.1461 19.3717 26.9823 8.2772 25.5355 10.1311 3.9175 17.0211 134.4069 84.8217 5.3695 2.1519 53.6752 3.5187 0.7329 69.7909 13.3697 2.1416 17.5552 5.5018 7.3043 3.4263 2.8390 6.1717 3.0371 3.6856 5.2088 12.7888 0.9001 1.8136 2.8225 2.8834 10.6978 4.7604 4.0509 4.0556 89.7507 95.9898 204.5329 140.0825 0.07 -0.02 0.02 0.02 -0.04 0.03 0.03 -0.08 0.04 0.09 -0.09 0.03 0.14 -0.06 0.01 0.13 -0.03 0.01 0.07 0.01 0.02 -0.01 -0.10 0.04 0.10 -0.11 0.03 0.20 -0.07 0.00 0.18 -0.00 0.00 -0.02 -0.03 0.03 -0.01 -0.01 0.01 -0.02 -0.05 0.04 -0.00 -0.08 0.08 -0.00 0.02 0.03 0.05 0.05 0.11 -0.02 0.07 -0.09 0.09 0.14 0.06 0.06 0.02 0.21 0.02 0.15 -0.14 -0.08 0.05 -0.13 0.08 0.18 -0.07 0.13 0.17 0.13 0.00 0.19 -0.24 0.11 0.25 -0.12 -0.05 -0.10 0.00 -0.04 -0.08 0.02 -0.05 -0.15 0.00 -0.10 -0.01 -0.02 -0.07 -0.03 0.00 -0.17 -0.00 -0.04 -0.07 0.01 -0.06 -0.12 -0.03 0.00 -0.12 -0.00 -0.05 -0.08 -0.04 0.04 -0.02 -0.03 -0.01 -0.22 -0.02 0.00 -0.20 0.02 -0.09 -0.16 -0.00 -0.04 -0.10 0.01 -0.10 -0.07 -0.03 0.02 -0.09 -0.05 0.06 -0.09 -0.08 -0.04 0.06 0.03 -0.02 -0.01 -0.01 0.00 -0.01 -0.04 0.01 0.09 -0.05 -0.02 0.18 -0.02 -0.07 0.16 0.02 -0.06 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