Gaussian 16 GINC-DIZZY GMALLOCI ceftriaxone opt 6-31G** ES64L-G16RevA.03 16-Apr-2018 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 53 53 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) FOpt #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) NoSymm Int=UltraFine Freq=NoRaman SCF=XQC Test 536.437 -1 1 AuxInfo=1/0/N:19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;11;12;13;14;15;16;17;18;4;5;6;7;8;9;10;1;2;3;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53/rA:53nS0S0S0O0O0O0O0O0O0O0N0N0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7324,1.0326,2.2326;3.2959,-.7458,.3114;-3.7694,-3.5773,-1.5035;-1.8066,2.1402,-2.1529;1.2854,2.8401,-2.3046;1.7637,.6038,-2.2823;-4.8026,1.5169,-1.2048;-6.331,1.1527,1.4754;7.6497,-1.1975,2.4655;9.0038,-1.2353,.2247;-.4663,2.0233,-.2162;-3.3116,1.1909,.5787;5.7025,-.6546,-.9552;-6.1432,-.1814,1.0877;5.6218,-1.0374,1.4149;7.0735,-.8465,-.9845;-5.5613,-2.7412,.1615;-5.5578,-5.0737,-.2251;-1.0608,2.3698,1.062;-2.4214,2.3249,.3326;-1.5781,2.1827,-.9667;.8364,1.674,-.3728;1.6108,1.338,.6863;1.0787,1.2227,2.113;3.084,1.018,.6037;1.3501,1.6139,-1.7495;-4.4067,.913,-.2208;-5.1732,-.3026,.2323;5.0682,-.8235,.2621;-4.8446,-1.6414,-.2682;-3.834,-1.8959,-1.1716;5.0755,-.4143,-2.2419;6.9915,-1.1012,1.4341;7.7943,-1.0663,.1611;-5.0819,-3.816,-.4241;-7.4027,1.1946,2.4049;-3.1602,.5583,1.3513;7.5624,-.8255,-1.868;-6.5527,-5.2314,-.1512;-4.9165,-5.8505,-.1512;-.8186,3.3263,1.5252;-3.2041,3.0585,.5255;1.3637,2.1832,2.5423;1.5554,.3067,2.4621;3.4596,1.2739,1.5944;3.4212,1.5781,-.2685;-3.2627,-1.0342,-1.5167;4.844,-1.3676,-2.717;4.1558,.1526,-2.0977;5.7558,.1526,-2.8774;-7.0045,1.179,3.4194;-7.9786,2.1078,2.2546;-8.0481,.3292,2.2546; g16 Output=mol.log NProcShared=8 Mem=4Gb Chk=mol #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 ceftriaxone opt 6-31G** Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 2 2 3 3 4 5 6 7 8 8 9 10 11 11 11 12 12 12 13 13 13 14 15 15 16 16 17 17 18 18 18 19 19 20 20 22 22 23 23 24 24 25 25 27 28 30 31 32 32 32 33 36 36 36 19 24 25 29 31 35 21 26 26 27 14 36 33 34 19 21 22 20 27 37 16 29 32 28 29 33 34 38 30 35 35 39 40 20 41 21 42 23 26 24 25 43 44 45 46 28 30 31 47 48 49 50 34 51 52 53 1.8073 1.825 1.8004 1.7747 1.7151 1.716 1.2088 1.3475 1.2146 1.2205 1.4019 1.4192 1.2273 1.2229 1.4517 1.3508 1.3578 1.4625 1.3841 1.01 1.3847 1.383 1.4514 1.299 1.2966 1.3713 1.3712 1.01 1.3813 1.3145 1.3594 1.01 1.01 1.5444 1.09 1.5555 1.09 1.3544 1.4706 1.5271 1.5098 1.09 1.09 1.09 1.09 1.5068 1.4666 1.3792 1.09 1.09 1.09 1.09 1.5054 1.09 1.09 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 19 25 31 14 19 19 21 20 20 27 16 16 29 8 29 13 13 34 30 35 35 39 1 1 1 11 11 20 12 12 12 19 19 21 4 4 11 11 11 23 22 22 24 1 1 1 23 23 43 2 2 2 23 23 45 5 5 6 7 7 12 14 14 27 2 2 13 17 17 28 3 3 30 13 13 13 48 48 49 9 9 15 10 10 16 3 3 17 8 8 8 51 51 52 1 2 3 8 11 11 11 12 12 12 13 13 13 14 15 16 16 16 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 36 36 36 24 29 35 36 21 22 22 27 37 37 29 32 32 28 33 34 38 38 35 39 40 40 11 20 41 20 41 41 19 21 42 21 42 42 11 20 20 23 26 26 24 25 25 23 43 44 43 44 44 23 45 46 45 46 46 6 22 22 12 28 28 27 30 30 13 15 15 28 31 31 30 47 47 48 49 50 49 50 50 15 34 34 16 33 33 17 18 18 51 52 53 52 53 53 93.4862 99.4939 89.1884 108.0813 97.1211 123.7715 139.1074 122.6885 121.5426 115.7689 117.1172 115.5899 127.0427 111.7735 116.5246 121.6686 119.6665 118.6648 108.8572 120.0002 120.0001 119.9997 108.6204 116.3895 109.4932 86.4454 119.5118 114.9571 118.6394 113.557 93.1526 85.3848 121.9693 126.7762 134.159 136.0909 89.5943 121.4813 116.9758 121.4783 123.3737 124.5912 112.031 114.5126 108.9941 108.9942 102.1408 102.141 120.0001 109.3518 109.6974 109.6975 103.6957 103.6957 119.9998 126.3271 109.3696 124.3033 128.5354 118.4626 113.0019 120.1728 118.5044 121.322 118.498 114.1365 127.3654 120.2937 115.9156 123.7907 109.5885 133.951 116.4604 109.4712 109.4714 109.4713 109.4712 109.4717 109.4706 123.441 115.2433 121.3142 125.8383 118.7018 115.4594 116.4503 119.2449 124.3048 109.471 109.4712 109.4713 109.4712 109.471 109.4717 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 24 19 19 19 29 29 29 25 25 35 35 31 31 36 14 14 14 21 21 21 22 22 22 19 19 22 22 19 19 21 21 27 27 27 37 37 37 20 20 37 37 29 29 32 32 16 16 32 32 16 16 16 29 29 29 8 8 33 33 29 29 13 13 38 38 35 35 30 30 39 39 40 40 1 1 1 11 11 11 41 41 41 12 12 19 19 42 42 11 11 26 26 11 11 23 23 22 22 22 25 25 25 22 22 22 24 24 24 7 7 12 12 14 14 27 27 17 17 28 28 9 9 15 15 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 27 27 27 27 28 28 28 28 30 30 30 30 33 33 33 33 19 19 19 24 24 24 25 25 25 29 29 31 31 35 35 14 36 36 36 19 19 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 20 20 27 27 27 27 16 16 16 16 29 29 29 29 32 32 32 32 32 32 28 28 29 29 33 33 34 34 34 34 30 30 35 35 35 35 35 35 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 23 23 23 23 26 26 26 26 24 24 24 24 24 24 25 25 25 25 25 25 28 28 28 28 30 30 30 30 31 31 31 31 34 34 34 34 11 20 41 23 43 44 23 45 46 13 15 30 47 17 18 28 51 52 53 1 20 41 1 20 41 4 20 4 20 23 26 23 26 19 21 42 19 21 42 7 28 7 28 34 38 34 38 2 15 2 15 48 49 50 48 49 50 27 30 2 13 9 34 10 33 10 33 28 31 3 18 3 17 3 17 12 21 42 12 21 42 12 21 42 4 11 4 11 4 11 24 25 24 25 5 6 5 6 1 43 44 1 43 44 2 45 46 2 45 46 14 30 14 30 17 31 17 31 3 47 3 47 10 16 10 16 60.9934 156.3954 -71.1269 -46.6935 66.9733 -160.3605 179.9971 -66.907 66.901 -89.9035 90.0048 0.0039 -179.9962 -0.0008 -179.9837 -179.9998 95.8547 -144.1455 -24.1449 126.3335 9.6542 -107.1292 -53.5995 -170.2788 72.9378 174.5853 -9.5666 -5.4998 170.3484 14.7746 -168.1071 -165.1238 11.9944 -166.0372 -68.1 64.5972 13.9628 111.9 -115.4028 -0.0009 -179.8745 179.9991 0.1255 -6.1736 173.8264 179.1643 -0.8358 -174.0162 6.089 -0.0502 -179.9449 85.6755 -154.3245 -34.3252 -88.37 31.63 151.6293 0.0208 179.6932 -179.7444 0.1542 174.3494 -6.1026 -179.4617 0.7742 0.5384 -179.2257 179.9981 0.0058 -0.0025 179.9794 -139.7677 40.2509 40.2326 -139.7488 -3.002 -117.3811 111.4987 106.0427 -8.3364 -139.4565 -132.928 112.6929 -18.4273 65.3516 -110.3532 -175.3489 8.9463 -48.2757 136.0195 4.5701 -176.2231 -172.4185 6.7884 62.893 -117.1209 -119.9886 59.9975 18.9669 -98.678 136.612 -160.3288 82.0264 -42.6836 -89.6505 153.3953 27.3038 89.635 -27.3192 -153.4107 -90.2251 90.1119 89.6625 -90.0005 0.3325 -179.6758 -179.9991 -0.0074 -0.0064 179.9937 -179.9985 0.0016 5.4555 -174.7626 -174.1275 5.6544 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 53 1.00e+00 60 F Berny optimization. local minimum Step number 146 out of a maximum of 286 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00255 0.00283 0.00312 0.00364 0.00432 0.00479 0.00575 0.00615 0.00697 0.00788 0.00871 0.00977 0.01010 0.01091 0.01302 0.01305 0.01453 0.01569 0.01606 0.01849 0.01905 0.01971 0.02023 0.02081 0.02170 0.02323 0.02394 0.02621 0.02864 0.03384 0.03530 0.03641 0.04053 0.04330 0.04370 0.04900 0.05013 0.05166 0.05452 0.05888 0.06179 0.06639 0.07020 0.07315 0.07729 0.07855 0.08054 0.08576 0.09166 0.10233 0.10452 0.10720 0.11041 0.11962 0.12519 0.13203 0.13953 0.14568 0.15015 0.15408 0.15679 0.15960 0.16000 0.16097 0.16199 0.16375 0.16778 0.17612 0.18394 0.19047 0.19565 0.20309 0.20714 0.21287 0.22128 0.22282 0.22543 0.22812 0.23493 0.23790 0.24032 0.24104 0.24415 0.24563 0.24871 0.24938 0.24973 0.25131 0.25365 0.25900 0.25977 0.26095 0.26135 0.26940 0.27146 0.28233 0.28457 0.28683 0.29572 0.30094 0.31479 0.31884 0.32194 0.32888 0.33421 0.33690 0.34062 0.34517 0.34730 0.34759 0.34793 0.34800 0.34831 0.34890 0.34914 0.34985 0.35145 0.35261 0.35606 0.35851 0.36484 0.36606 0.37354 0.37908 0.38554 0.42649 0.44397 0.45246 0.45803 0.45862 0.46065 0.46495 0.46705 0.47200 0.47730 0.48218 0.48775 0.49986 0.50938 0.51198 0.53181 0.53995 0.60990 0.64787 0.65866 0.71929 0.74389 0.85891 0.91072 0.93377 0.94647 0.99390 -2.17475598e-12 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 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 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-3.10191 3.13943 0.03286 0.14460 -3.02058 -2.93713 0.18088 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000097 0.000025 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -5.249029e-12 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 2 2 3 3 4 5 6 7 8 8 9 10 11 11 11 12 12 12 13 13 13 14 15 15 16 16 17 17 18 18 18 19 19 20 20 22 22 23 23 24 24 25 25 27 28 30 31 32 32 32 33 36 36 36 19 24 25 29 31 35 21 26 26 27 14 36 33 34 19 21 22 20 27 37 16 29 32 28 29 33 34 38 30 35 35 39 40 20 41 21 42 23 26 24 25 43 44 45 46 28 30 31 47 48 49 50 34 51 52 53 1.8327 1.844 1.881 1.7887 1.7406 1.7793 1.2122 1.2511 1.2604 1.2253 1.394 1.4307 1.2253 1.2244 1.463 1.3837 1.4055 1.4358 1.3643 1.012 1.3898 1.3512 1.4704 1.2897 1.3105 1.3736 1.3666 1.0137 1.3872 1.3036 1.3643 1.0118 1.0102 1.56 1.0921 1.5523 1.0909 1.3546 1.5444 1.5184 1.5003 1.0964 1.0953 1.0928 1.0871 1.5223 1.4668 1.3717 1.0808 1.0854 1.0925 1.0915 1.5269 1.0945 1.091 1.0944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 19 25 31 14 19 19 21 20 20 27 16 16 29 8 29 13 13 34 30 35 35 39 1 1 1 11 11 20 12 12 12 19 19 21 4 4 11 11 11 23 22 22 24 1 1 1 23 23 43 2 2 2 23 23 45 5 5 6 7 7 12 14 14 27 2 2 13 17 17 28 3 3 30 13 13 13 48 48 49 9 9 15 10 10 16 3 3 17 8 8 8 51 51 52 1 2 3 8 11 11 11 12 12 12 13 13 13 14 15 16 16 16 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 36 36 36 24 29 35 36 21 22 22 27 37 37 29 32 32 28 33 34 38 38 35 39 40 40 11 20 41 20 41 41 19 21 42 21 42 42 11 20 20 23 26 26 24 25 25 23 43 44 43 44 44 23 45 46 45 46 46 6 22 22 12 28 28 27 30 30 13 15 15 28 31 31 30 47 47 48 49 50 49 50 50 15 34 34 16 33 33 17 18 18 51 52 53 52 53 53 93.6944 99.2048 88.3211 109.3095 95.1193 127.1198 133.6584 121.9066 118.4808 118.3645 116.2341 112.9569 125.5962 111.4801 120.6928 125.2059 115.2847 119.0194 110.7409 114.6676 118.0383 114.3437 110.7156 117.6631 109.6856 88.1021 113.219 115.8295 119.9701 115.7053 107.9395 84.9432 113.0539 114.0057 133.9253 134.6161 91.314 118.8001 114.9806 126.1418 124.799 122.0202 113.157 116.8627 108.4806 104.3004 110.5505 109.4637 106.5606 112.3977 104.9094 104.9092 111.1083 113.333 109.6867 128.7277 114.9106 116.3592 124.1223 121.4778 114.3713 122.5617 119.5418 117.7947 116.7547 118.0052 125.0618 120.0729 116.0983 123.8276 110.0936 120.3766 129.5003 108.8522 108.5652 108.6389 110.2111 109.2167 111.3057 123.2333 119.0325 117.6391 121.8477 124.3843 113.7539 114.7455 120.6929 124.4584 110.9824 105.3652 110.9826 109.8805 109.6872 109.8644 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 24 24 19 19 19 29 29 29 25 25 35 35 31 31 36 14 14 14 21 21 21 22 22 22 19 19 22 22 19 19 21 21 27 27 27 37 37 37 20 20 37 37 29 29 32 32 16 16 32 32 16 16 16 29 29 29 8 8 33 33 29 29 13 13 38 38 35 35 30 30 39 39 40 40 1 1 1 11 11 11 41 41 41 12 12 19 19 42 42 11 11 26 26 11 11 23 23 22 22 22 25 25 25 22 22 22 24 24 24 7 7 12 12 14 14 27 27 17 17 28 28 9 9 15 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 27 27 27 27 28 28 28 28 30 30 30 30 33 33 33 19 19 19 24 24 24 25 25 25 29 29 31 31 35 35 14 36 36 36 19 19 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 20 20 27 27 27 27 16 16 16 16 29 29 29 29 32 32 32 32 32 32 28 28 29 29 33 33 34 34 34 34 30 30 35 35 35 35 35 35 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 23 23 23 23 26 26 26 26 24 24 24 24 24 24 25 25 25 25 25 25 28 28 28 28 30 30 30 30 31 31 31 31 34 34 34 11 20 41 23 43 44 23 45 46 13 15 30 47 17 18 28 51 52 53 1 20 41 1 20 41 4 20 4 20 23 26 23 26 19 21 42 19 21 42 7 28 7 28 34 38 34 38 2 15 2 15 48 49 50 48 49 50 27 30 2 13 9 34 10 33 10 33 28 31 3 18 3 17 3 17 12 21 42 12 21 42 12 21 42 4 11 4 11 4 11 24 25 24 25 5 6 5 6 1 43 44 1 43 44 2 45 46 2 45 46 14 30 14 30 17 31 17 31 3 47 3 47 10 16 10 54.1346 153.2406 -71.5245 -45.252 80.4927 -166.2207 110.9025 -128.2458 -12.6736 -126.7436 57.861 -0.1988 178.0066 0.1037 176.5689 -179.7195 60.8733 179.7611 -61.3702 113.255 -5.6988 -123.0949 -46.3082 -165.262 77.3419 -170.2278 5.7255 -12.8618 163.0915 11.4004 -165.5965 -139.8677 43.1355 141.785 -118.737 10.3449 -51.1905 48.2875 177.3694 -8.734 169.3411 -175.773 2.3021 -3.6827 168.1687 152.3065 -35.8421 -175.1324 -0.0999 32.3054 -152.6621 167.5491 -72.4653 48.7187 -39.1224 80.8633 -157.9527 -4.3752 179.3781 -175.4362 9.5879 169.1032 -14.4826 177.1682 -1.5191 5.5959 -173.0914 -179.8157 -0.1906 0.0237 -176.2897 166.1839 -17.7099 26.8511 -157.0428 9.4535 -107.3943 138.639 121.9254 5.0777 -108.8891 -123.1006 120.0517 6.085 49.6078 -126.2976 170.5374 -5.3679 -76.4493 107.6453 2.9144 -175.1838 179.5431 1.4449 38.4799 -142.0457 -138.2611 41.2134 21.3597 -103.3459 139.5674 -160.394 74.9004 -42.1863 -99.9025 142.8785 18.8375 81.796 -35.4231 -159.464 -74.9892 101.3197 106.8793 -76.8118 3.8088 -175.7859 -172.6156 7.7897 0.2668 -177.7267 179.8761 1.8827 8.2848 -173.0664 -168.285 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 536.437 AuxInfo=1/0/N:19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;11;12;13;14;15;16;17;18;4;5;6;7;8;9;10;1;2;3;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53/rA:53nS0S0S0O0O0O0O0O0O0O0N0N0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7324,1.0326,2.2326;3.2959,-.7458,.3114;-3.7694,-3.5773,-1.5035;-1.8066,2.1402,-2.1529;1.2854,2.8401,-2.3046;1.7637,.6038,-2.2823;-4.8026,1.5169,-1.2048;-6.331,1.1527,1.4754;7.6497,-1.1975,2.4655;9.0038,-1.2353,.2247;-.4663,2.0233,-.2162;-3.3116,1.1909,.5787;5.7025,-.6546,-.9552;-6.1432,-.1814,1.0877;5.6218,-1.0374,1.4149;7.0735,-.8465,-.9845;-5.5613,-2.7412,.1615;-5.5578,-5.0737,-.2251;-1.0608,2.3698,1.062;-2.4214,2.3249,.3326;-1.5781,2.1827,-.9667;.8364,1.674,-.3728;1.6108,1.338,.6863;1.0787,1.2227,2.113;3.084,1.018,.6037;1.3501,1.6139,-1.7495;-4.4067,.913,-.2208;-5.1732,-.3026,.2323;5.0682,-.8235,.2621;-4.8446,-1.6414,-.2682;-3.834,-1.8959,-1.1716;5.0755,-.4143,-2.2419;6.9915,-1.1012,1.4341;7.7943,-1.0663,.1611;-5.0819,-3.816,-.4241;-7.4027,1.1946,2.4049;-3.1602,.5583,1.3513;7.5624,-.8255,-1.868;-6.5527,-5.2314,-.1512;-4.9165,-5.8505,-.1512;-.8186,3.3263,1.5252;-3.2041,3.0585,.5255;1.3637,2.1832,2.5423;1.5554,.3067,2.4621;3.4596,1.2739,1.5944;3.4212,1.5781,-.2685;-3.2627,-1.0342,-1.5167;4.844,-1.3676,-2.717;4.1558,.1526,-2.0977;5.7558,.1526,-2.8774;-7.0045,1.179,3.4194;-7.9786,2.1078,2.2546;-8.0481,.3292,2.2546; 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2.06740 2.06984 2.07431 2.07537 2.08262 2.09286 2.09830 2.10477 2.12293 2.13259 2.14305 2.14486 2.15056 2.15967 2.16259 2.16905 2.17517 2.19477 2.19785 2.21600 2.22124 2.22284 2.24056 2.24521 2.25606 2.26725 2.26871 2.28214 2.29247 2.29942 2.31530 2.33086 2.33159 2.34893 2.35212 2.36005 2.37064 2.37762 2.38632 2.39344 2.39710 2.39955 2.41649 2.42146 2.42752 2.43177 2.44215 2.44590 2.47473 2.47686 2.48543 2.49157 2.51147 2.51949 2.52917 2.53886 2.54632 2.54989 2.55428 2.55902 2.56973 2.57505 2.57666 2.58202 2.59472 2.60240 2.60645 2.60873 2.61446 2.62097 2.62567 2.63122 2.64982 2.66402 2.66587 2.68664 2.69410 2.70573 2.71546 2.72009 2.73281 2.73709 2.74025 2.75469 2.75906 2.77024 2.79521 2.80200 2.80531 2.81878 2.82250 2.82619 2.83448 2.84354 2.86214 2.87573 2.88629 2.88953 2.90453 2.90740 2.93072 2.93157 2.94656 2.95388 2.98073 2.99076 2.99479 3.01415 3.02842 3.03221 3.03952 3.07316 3.09624 3.09896 3.12897 3.13948 3.18379 3.20676 3.21562 3.24492 3.25055 3.25936 3.29146 3.30956 3.31049 3.31230 3.34909 3.39277 3.40585 3.42636 3.43904 3.44452 3.44614 3.44990 3.48416 3.50369 3.51818 3.55051 3.82845 3.83850 3.90063 3.93026 3.94086 3.94424 3.96622 4.00429 4.03530 4.05093 4.07040 4.11883 4.12709 4.16328 4.17259 4.19433 4.22280 4.25584 4.28318 4.29342 4.30879 4.34393 4.37405 4.39464 4.41828 4.43016 4.45084 4.48057 4.48451 4.50220 4.52505 4.63919 4.66547 4.71935 4.91248 4.95314 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 S S S O O O O O O O N N N N N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.076670 0.109158 0.232942 -0.512743 -0.628479 -0.619684 -0.527408 -0.397911 -0.531959 -0.549841 -0.485312 -0.492169 -0.256236 -0.228004 -0.526523 -0.370964 -0.521053 -0.626230 -0.068019 -0.066897 0.603432 0.219844 0.057726 -0.400619 -0.379903 0.482553 0.548859 0.181639 0.339057 0.315369 -0.363950 -0.183226 0.512502 0.547167 0.292679 -0.062710 0.304630 0.318315 0.304409 0.308972 0.172856 0.178277 0.170795 0.163405 0.155174 0.181598 0.159457 0.167921 0.167396 0.147990 0.122616 0.133084 0.123346 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -17.6395 -15.9754 12.5465 26.9032 -403.2202 -203.0769 -246.7223 -20.7807 37.4288 37.6274 -118.8804 81.2629 37.6175 -20.7807 37.4288 37.6274 -1080.9411 -310.6592 142.7180 -162.8058 -384.3554 367.0938 -162.9970 -61.4309 10.9574 4.8978 -35536.5405 -3674.0134 -3985.1587 -2210.8609 1593.8399 -683.3052 -356.0776 295.1404 -807.0373 -4596.9440 -5523.5902 -1389.2617 127.5509 435.5531 -439.2982 0 -2855.3793708 1.845E-9 1.776E-6 -88.3846846,60.4169829,27.9677017,-15.4499656,27.8273874,27.975015 C01 [X(C18H17N8O7S3)] -6.8358707 -6.1113874 4.759265 -0.000000457 -0.000002437 0.000001298 -0.000000291 -0.000001696 0.000000622 0.000000591 0.000002679 -0.000003640 0.000000242 0.000002071 0.000000773 0.000000062 0.000002457 0.000003074 0.000000139 0.000001582 0.000001740 -0.000000045 0.000000341 0.000001246 -0.000000296 -0.000002278 -0.000000343 0.000000160 0.000002008 0.000002600 0.000000488 0.000003309 0.000000044 -0.000000184 0.000000139 0.000002114 0.000000008 -0.000000443 0.000000464 0.000000211 0.000000764 -0.000000576 -0.000000131 -0.000001382 -0.000001394 -0.000000178 0.000000154 0.000001557 0.000000337 0.000001826 -0.000000720 0.000000320 0.000000443 -0.000003580 0.000000681 0.000001800 -0.000005765 -0.000000330 -0.000000962 0.000002301 -0.000000124 0.000000072 0.000001663 0.000000105 0.000001138 0.000001600 -0.000000170 0.000000127 0.000002203 -0.000000300 -0.000001210 0.000002246 -0.000000534 -0.000002585 0.000002055 -0.000000310 -0.000001362 0.000002398 0.000000122 0.000001403 0.000002472 -0.000000152 -0.000000041 0.000000226 0.000000091 -0.000000343 -0.000001249 -0.000000019 -0.000000120 0.000000499 0.000000255 0.000000723 -0.000002289 0.000000395 0.000001720 -0.000002021 0.000000175 0.000000721 -0.000001531 -0.000000007 0.000001337 0.000001694 0.000000310 0.000002273 0.000000350 0.000000524 0.000001490 -0.000004426 -0.000000449 -0.000003454 -0.000000763 -0.000000066 -0.000000726 -0.000000379 0.000000466 0.000002291 -0.000001675 0.000000599 0.000000899 -0.000006145 0.000000777 0.000002260 -0.000006367 -0.000000410 -0.000001239 0.000003409 -0.000000119 0.000000387 0.000002464 -0.000000670 -0.000003055 0.000003095 -0.000000571 -0.000003250 0.000001377 -0.000000568 -0.000002298 0.000003029 -0.000000274 -0.000000519 0.000002841 0.000000398 0.000002033 -0.000001181 0.000000066 -0.000000334 -0.000001521 0.000000274 0.000001426 -0.000000951 0.000000329 0.000001012 -0.000002516 -0.000000487 -0.000004041 -0.000001565 -0.000000597 -0.000004051 0.000000190 -0.000000386 -0.000003059 -0.000001047 536.437 AuxInfo=1/0/N:19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;11;12;13;14;15;16;17;18;4;5;6;7;8;9;10;1;2;3;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53/rA:53nS0S0S0O0O0O0O0O0O0O0N0N0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6573,1.3351,2.4712;4.0447,.0545,2.054;-3.8183,-2.916,-2.7411;-.6794,.9203,-1.9807;1.9432,2.763,-2.0036;3.3143,1.1624,-1.1758;-4.7718,1.8706,-.5561;-5.8888,.5389,1.923;7.5324,1.4376,-1.1643;7.3651,-1.0025,-2.5634;.1013,2.0681,-.0354;-2.9016,.8646,.2973;4.7728,-1.2981,-.1464;-5.8175,-.582,1.0973;6.0107,.6506,.3516;5.6161,-1.535,-1.2255;-5.4926,-2.6544,-.7573;-5.7511,-4.6831,-1.9366;-.9049,2.3738,.9817;-1.9971,1.9278,-.0389;-.7973,1.5313,-.9405;1.4863,1.9262,.1573;1.9644,1.847,1.4222;1.1055,1.8367,2.6743;3.4352,1.8015,1.7153;2.3303,1.9491,-1.1358;-4.2168,.8953,-.0642;-4.958,-.417,.1501;5.0351,-.1928,.5852;-4.7307,-1.4966,-.8164;-3.7814,-1.4488,-1.8054;3.4539,-1.9299,-.2997;6.746,.569,-.8057;6.6251,-.7085,-1.6332;-5.1375,-3.4891,-1.6935;-6.8481,.3039,2.958;-2.5163,-.0078,.6359;5.5301,-2.452,-1.649;-6.3262,-5.0246,-1.1774;-5.223,-5.3999,-2.4139;-.9223,3.4278,1.267;-2.5863,2.7606,-.4253;1.1338,2.8149,3.1684;1.5118,1.1137,3.3896;3.6734,2.3631,2.622;4.0495,2.1574,.892;-3.0564,-.6781,-2.0258;2.9354,-1.895,.6532;2.8902,-1.3792,-1.0565;3.5979,-2.9715,-.5924;-6.5585,-.5536,3.5734;-6.8486,1.2116,3.5633;-7.8447,.1364,2.538; Gaussian 16 GINC-DIZZY GMALLOCI ceftriaxone opt 6-31G** ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 536.437 AuxInfo=1/0/N:19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;11;12;13;14;15;16;17;18;4;5;6;7;8;9;10;1;2;3;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53/rA:53nS0S0S0O0O0O0O0O0O0O0N0N0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6573,1.3351,2.4712;4.0447,.0545,2.054;-3.8183,-2.916,-2.7411;-.6794,.9203,-1.9807;1.9432,2.763,-2.0036;3.3143,1.1624,-1.1758;-4.7718,1.8706,-.5561;-5.8888,.5389,1.923;7.5324,1.4376,-1.1643;7.3651,-1.0025,-2.5634;.1013,2.0681,-.0354;-2.9016,.8646,.2973;4.7728,-1.2981,-.1464;-5.8175,-.582,1.0973;6.0107,.6506,.3516;5.6161,-1.535,-1.2255;-5.4926,-2.6544,-.7573;-5.7511,-4.6831,-1.9366;-.9049,2.3738,.9817;-1.9971,1.9278,-.0389;-.7973,1.5313,-.9405;1.4863,1.9262,.1573;1.9644,1.847,1.4222;1.1055,1.8367,2.6743;3.4352,1.8015,1.7153;2.3303,1.9491,-1.1358;-4.2168,.8953,-.0642;-4.958,-.417,.1501;5.0351,-.1928,.5852;-4.7307,-1.4966,-.8164;-3.7814,-1.4488,-1.8054;3.4539,-1.9299,-.2997;6.746,.569,-.8057;6.6251,-.7085,-1.6332;-5.1375,-3.4891,-1.6936;-6.8481,.3039,2.958;-2.5163,-.0078,.6359;5.5301,-2.452,-1.649;-6.3262,-5.0246,-1.1774;-5.223,-5.3999,-2.4139;-.9223,3.4278,1.267;-2.5863,2.7606,-.4253;1.1338,2.8149,3.1684;1.5118,1.1137,3.3896;3.6734,2.3631,2.622;4.0495,2.1574,.892;-3.0564,-.6781,-2.0258;2.9354,-1.895,.6532;2.8902,-1.3792,-1.0565;3.5979,-2.9715,-.5924;-6.5585,-.5536,3.5734;-6.8486,1.2116,3.5633;-7.8447,.1364,2.538; ceftriaxone opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = -1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 2 2 3 3 4 5 6 7 8 8 9 10 11 11 11 12 12 12 13 13 13 14 15 15 16 16 17 17 18 18 18 19 19 20 20 22 22 23 23 24 24 25 25 27 28 30 31 32 32 32 33 36 36 36 19 24 25 29 31 35 21 26 26 27 14 36 33 34 19 21 22 20 27 37 16 29 32 28 29 33 34 38 30 35 35 39 40 20 41 21 42 23 26 24 25 43 44 45 46 28 30 31 47 48 49 50 34 51 52 53 1.8327 1.844 1.881 1.7887 1.7406 1.7793 1.2122 1.2511 1.2604 1.2253 1.394 1.4307 1.2253 1.2244 1.463 1.3837 1.4055 1.4358 1.3643 1.012 1.3898 1.3512 1.4704 1.2897 1.3105 1.3736 1.3666 1.0137 1.3872 1.3036 1.3643 1.0118 1.0102 1.56 1.0921 1.5523 1.0909 1.3546 1.5444 1.5184 1.5003 1.0964 1.0953 1.0928 1.0871 1.5223 1.4668 1.3717 1.0808 1.0854 1.0925 1.0915 1.5269 1.0945 1.091 1.0944 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 19 25 31 14 19 19 21 20 20 27 16 16 29 8 29 13 13 34 30 35 35 39 1 1 1 11 11 20 12 12 12 19 19 21 4 4 11 11 11 23 22 22 24 1 1 1 23 23 43 2 2 2 23 23 45 5 5 6 7 7 12 14 14 27 2 2 13 17 17 28 3 3 30 13 13 13 48 48 49 9 9 15 10 10 16 3 3 17 8 8 8 51 51 52 1 2 3 8 11 11 11 12 12 12 13 13 13 14 15 16 16 16 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 36 36 36 24 29 35 36 21 22 22 27 37 37 29 32 32 28 33 34 38 38 35 39 40 40 11 20 41 20 41 41 19 21 42 21 42 42 11 20 20 23 26 26 24 25 25 23 43 44 43 44 44 23 45 46 45 46 46 6 22 22 12 28 28 27 30 30 13 15 15 28 31 31 30 47 47 48 49 50 49 50 50 15 34 34 16 33 33 17 18 18 51 52 53 52 53 53 93.6944 99.2048 88.3211 109.3095 95.1193 127.1198 133.6584 121.9066 118.4808 118.3645 116.2341 112.9569 125.5962 111.4801 120.6928 125.2059 115.2847 119.0194 110.7409 114.6676 118.0383 114.3437 110.7156 117.6631 109.6856 88.1021 113.219 115.8295 119.9701 115.7053 107.9395 84.9432 113.0539 114.0057 133.9253 134.6161 91.314 118.8001 114.9806 126.1418 124.799 122.0202 113.157 116.8627 108.4806 104.3004 110.5505 109.4637 106.5606 112.3977 104.9094 104.9092 111.1083 113.333 109.6867 128.7277 114.9106 116.3592 124.1223 121.4778 114.3713 122.5617 119.5418 117.7947 116.7547 118.0052 125.0618 120.0729 116.0983 123.8276 110.0936 120.3766 129.5003 108.8522 108.5652 108.6389 110.2111 109.2167 111.3057 123.2333 119.0325 117.6391 121.8477 124.3843 113.7539 114.7455 120.6929 124.4584 110.9824 105.3652 110.9826 109.8805 109.6872 109.8644 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 24 24 24 19 19 19 29 29 29 25 25 35 35 31 31 36 14 14 14 21 21 21 22 22 22 19 19 22 22 19 19 21 21 27 27 27 37 37 37 20 20 37 37 29 29 32 32 16 16 32 32 16 16 16 29 29 29 8 8 33 33 29 29 13 13 38 38 35 35 30 30 39 39 40 40 1 1 1 11 11 11 41 41 41 12 12 19 19 42 42 11 11 26 26 11 11 23 23 22 22 22 25 25 25 22 22 22 24 24 24 7 7 12 12 14 14 27 27 17 17 28 28 9 9 15 15 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 27 27 27 27 28 28 28 28 30 30 30 30 33 33 33 33 19 19 19 24 24 24 25 25 25 29 29 31 31 35 35 14 36 36 36 19 19 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 20 20 27 27 27 27 16 16 16 16 29 29 29 29 32 32 32 32 32 32 28 28 29 29 33 33 34 34 34 34 30 30 35 35 35 35 35 35 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 23 23 23 23 26 26 26 26 24 24 24 24 24 24 25 25 25 25 25 25 28 28 28 28 30 30 30 30 31 31 31 31 34 34 34 34 11 20 41 23 43 44 23 45 46 13 15 30 47 17 18 28 51 52 53 1 20 41 1 20 41 4 20 4 20 23 26 23 26 19 21 42 19 21 42 7 28 7 28 34 38 34 38 2 15 2 15 48 49 50 48 49 50 27 30 2 13 9 34 10 33 10 33 28 31 3 18 3 17 3 17 12 21 42 12 21 42 12 21 42 4 11 4 11 4 11 24 25 24 25 5 6 5 6 1 43 44 1 43 44 2 45 46 2 45 46 14 30 14 30 17 31 17 31 3 47 3 47 10 16 10 16 54.1346 153.2406 -71.5245 -45.252 80.4927 -166.2207 110.9025 -128.2458 -12.6736 -126.7436 57.861 -0.1988 178.0066 0.1037 176.5689 -179.7195 60.8733 179.7611 -61.3702 113.255 -5.6988 -123.0949 -46.3082 -165.262 77.3419 -170.2278 5.7255 -12.8618 163.0915 11.4004 -165.5965 -139.8677 43.1355 141.785 -118.737 10.3449 -51.1905 48.2875 177.3694 -8.734 169.3411 -175.773 2.3021 -3.6827 168.1687 152.3065 -35.8421 -175.1324 -0.0999 32.3054 -152.6621 167.5491 -72.4653 48.7187 -39.1224 80.8633 -157.9527 -4.3752 179.3781 -175.4362 9.5879 169.1032 -14.4826 177.1682 -1.5191 5.5959 -173.0914 -179.8157 -0.1906 0.0237 -176.2897 166.1839 -17.7099 26.8511 -157.0428 9.4535 -107.3943 138.639 121.9254 5.0777 -108.8891 -123.1006 120.0517 6.085 49.6078 -126.2976 170.5374 -5.3679 -76.4493 107.6453 2.9144 -175.1838 179.5431 1.4449 38.4799 -142.0457 -138.2611 41.2134 21.3597 -103.3459 139.5674 -160.394 74.9004 -42.1863 -99.9025 142.8785 18.8375 81.796 -35.4231 -159.464 -74.9892 101.3197 106.8793 -76.8118 3.8088 -175.7859 -172.6156 7.7897 0.2668 -177.7267 179.8761 1.8827 8.2848 -173.0664 -168.285 10.3638 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00095 0.00249 0.00262 0.00277 0.00300 0.00337 0.00364 0.00417 0.00493 0.00515 0.00537 0.00670 0.00757 0.00858 0.00926 0.01006 0.01080 0.01116 0.01364 0.01427 0.01473 0.01538 0.01543 0.01944 0.02092 0.02115 0.02268 0.02427 0.03199 0.03250 0.03442 0.03477 0.03584 0.03934 0.04221 0.04351 0.04461 0.04703 0.04936 0.05313 0.05460 0.05515 0.05551 0.05652 0.06006 0.06209 0.06270 0.06799 0.07178 0.08335 0.08529 0.08593 0.08732 0.09289 0.09841 0.09916 0.10883 0.11435 0.12011 0.12090 0.12414 0.12766 0.13013 0.13154 0.13727 0.15069 0.15375 0.15657 0.15991 0.16144 0.16498 0.16621 0.17089 0.17473 0.17544 0.17654 0.17673 0.17796 0.18162 0.18500 0.18513 0.18873 0.19082 0.19375 0.19653 0.19721 0.19885 0.20017 0.20185 0.21198 0.21390 0.21757 0.22329 0.22695 0.22901 0.23585 0.23901 0.24606 0.25126 0.26359 0.27443 0.27566 0.27906 0.28268 0.28649 0.29782 0.31298 0.31933 0.32788 0.33039 0.33258 0.33590 0.33838 0.33976 0.34099 0.34201 0.34262 0.34474 0.34649 0.34753 0.35147 0.35256 0.35775 0.36049 0.36369 0.37157 0.37244 0.37729 0.38067 0.38661 0.39213 0.41223 0.42622 0.45222 0.45524 0.46038 0.46618 0.47142 0.47261 0.47532 0.47610 0.49304 0.49935 0.55571 0.58746 0.58886 0.67342 0.70206 0.77093 0.81321 0.82161 0.82609 0.84563 Angle between quadratic step and forces= 74.10 degrees. 1 2 0.00001737 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 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 3.46332 3.48472 3.55456 3.38013 3.28917 3.36246 2.29064 2.36432 2.38183 2.31541 2.63437 2.70356 2.31546 2.31378 2.76465 2.61483 2.65606 2.71330 2.57822 1.91242 2.62639 2.55340 2.77874 2.43710 2.47647 2.59578 2.58249 1.91558 2.62150 2.46346 2.57818 1.91206 1.90895 2.94795 2.06375 2.93339 2.06141 2.55990 2.91842 2.86933 2.83524 2.07184 2.06977 2.06509 2.05441 2.87680 2.77176 2.59214 2.04238 2.05104 2.06462 2.06262 2.88543 2.06824 2.06166 2.06812 1.63528 1.73145 1.54149 1.90781 1.66015 2.21866 2.33278 2.12767 2.06788 2.06585 2.02867 1.97147 2.19207 1.94570 2.10649 2.18526 2.01210 2.07728 1.93279 2.00133 2.06016 1.99567 1.93235 2.05361 1.91437 1.53767 1.97605 2.02161 2.09387 2.01944 1.88390 1.48254 1.97316 1.98977 2.33744 2.34949 1.59373 2.07345 2.00679 2.20159 2.17815 2.12965 1.97496 2.03964 1.89334 1.82038 1.92947 1.91050 1.85983 1.96171 1.83101 1.83101 1.93921 1.97803 1.91439 2.24672 2.00557 2.03085 2.16634 2.12019 1.99616 2.13910 2.08640 2.05590 2.03775 2.05958 2.18274 2.09567 2.02630 2.16120 1.92150 2.10097 2.26021 1.89983 1.89482 1.89611 1.92355 1.90619 1.94265 2.15083 2.07751 2.05319 2.12664 2.17091 1.98538 2.00269 2.10649 2.17221 1.93701 1.83897 1.93701 1.91778 1.91440 1.91750 0.94483 2.67455 -1.24834 -0.78980 1.40486 -2.90110 1.93561 -2.23831 -0.22120 -2.21209 1.00986 -0.00347 3.10680 0.00181 3.08171 -3.13670 1.06244 3.13742 -1.07111 1.97667 -0.09946 -2.14841 -0.80823 -2.88437 1.34987 -2.97104 0.09993 -0.22448 2.84648 0.19897 -2.89020 -2.44115 0.75286 2.47462 -2.07235 0.18055 -0.89344 0.84278 3.09568 -0.15244 2.95556 -3.06782 0.04018 -0.06427 2.93510 2.65825 -0.62556 -3.05664 -0.00174 0.56384 -2.66446 2.92428 -1.26476 0.85030 -0.68281 1.41133 -2.75679 -0.07636 3.13074 -3.06194 0.16734 2.95141 -0.25277 3.09217 -0.02651 0.09767 -3.02101 -3.13838 -0.00333 0.00041 -3.07684 2.90046 -0.30910 0.46864 -2.74091 0.16499 -1.87438 2.41971 2.12800 0.08862 -1.90047 -2.14851 2.09530 0.10620 0.86582 -2.20431 2.97644 -0.09369 -1.33429 1.87877 0.05087 -3.05753 3.13362 0.02522 0.67160 -2.47917 -2.41311 0.71931 0.37280 -1.80373 2.43591 -2.79940 1.30726 -0.73629 -1.74363 2.49370 0.32878 1.42761 -0.61825 -2.78317 -1.30881 1.76836 1.86540 -1.34062 0.06648 -3.06804 -3.01271 0.13596 0.00466 -3.10192 3.13943 0.03286 0.14460 -3.02058 -2.93713 0.18088 -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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1.86539 -1.34062 0.06648 -3.06804 -3.01271 0.13596 0.00466 -3.10191 3.13943 0.03286 0.14460 -3.02058 -2.93713 0.18088 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000064 0.000017 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -2.515301e-12 6-31G(d,p) (6D, 7F) 53 53 53 1.00e+00 60 F 0.1572988 0.0431093 0.0381424 1 -2855.37937084 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 7.06D-14 1.00D-09 XBig12= 4.02D+02 7.45D+00. AX will form 80 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 7.06D-14 1.00D-09 XBig12= 9.42D+01 1.89D+00. 159 vectors produced by pass 2 Test12= 7.06D-14 1.00D-09 XBig12= 1.16D+00 9.32D-02. 159 vectors produced by pass 3 Test12= 7.06D-14 1.00D-09 XBig12= 9.66D-03 8.58D-03. 159 vectors produced by pass 4 Test12= 7.06D-14 1.00D-09 XBig12= 2.47D-05 3.68D-04. 150 vectors produced by pass 5 Test12= 7.06D-14 1.00D-09 XBig12= 3.35D-08 1.15D-05. 64 vectors produced by pass 6 Test12= 7.06D-14 1.00D-09 XBig12= 3.82D-11 4.10D-07. 3 vectors produced by pass 7 Test12= 7.06D-14 1.00D-09 XBig12= 3.78D-14 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 1012 with 162 vectors. Isotropic polarizability for W= 0.000000 440.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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3.90063 3.93026 3.94086 3.94424 3.96622 4.00429 4.03530 4.05093 4.07040 4.11883 4.12709 4.16328 4.17259 4.19433 4.22280 4.25584 4.28318 4.29342 4.30879 4.34393 4.37405 4.39464 4.41828 4.43016 4.45084 4.48057 4.48451 4.50220 4.52505 4.63919 4.66547 4.71935 4.91248 4.95314 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 S S S O O O O O O O N N N N N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.076670 0.109158 0.232941 -0.512742 -0.628479 -0.619684 -0.527408 -0.397911 -0.531960 -0.549842 -0.485312 -0.492169 -0.256235 -0.228003 -0.526523 -0.370964 -0.521052 -0.626230 -0.068019 -0.066897 0.603432 0.219844 0.057726 -0.400619 -0.379903 0.482554 0.548859 0.181638 0.339056 0.315369 -0.363949 -0.183226 0.512502 0.547168 0.292678 -0.062710 0.304630 0.318315 0.304409 0.308972 0.172856 0.178277 0.170795 0.163405 0.155174 0.181598 0.159457 0.167921 0.167396 0.147990 0.122616 0.133084 0.123346 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S S S O O O O O O O N N N N N N N N C C C C C C C C C C C C C C C C C C 0.076670 0.109158 0.232941 -0.512742 -0.628479 -0.619684 -0.527408 -0.397911 -0.531960 -0.549842 -0.485312 -0.187539 -0.256235 -0.228003 -0.526523 -0.052649 -0.521052 -0.012850 0.104838 0.111380 0.603432 0.219844 0.057726 -0.066418 -0.043131 0.482554 0.548859 0.181638 0.339056 0.315369 -0.204492 0.300081 0.512502 0.547168 0.292678 0.316336 -1.00000 484.318 13.099 385.582 -69.862 54.518 452.509 540.809 25.725 472.462 -85.721 40.571 560.481 -10.8280 -0.0018 0.0006 0.0007 2.8548 4.2902 7.1399 12.9597 20.4608 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 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409.2265 421.1635 463.0260 467.1589 488.5933 488.9159 527.9211 543.6546 552.6193 573.5947 579.0236 598.3264 604.4540 617.7000 623.1865 632.6048 643.1843 654.0308 659.6444 661.8910 687.1915 692.1601 711.0389 734.3681 743.7251 753.0614 768.9452 792.6296 794.9212 796.6906 811.9478 819.7680 854.8514 874.8110 881.5754 898.9659 901.5848 939.2451 965.9416 991.5403 1015.0939 1053.1383 1069.1210 1077.2766 1079.9336 1110.1194 1127.5363 1135.5983 1151.3620 1174.2536 1175.2674 1176.9969 1196.0590 1203.2375 1207.0537 1220.6048 1227.9983 1231.0934 1240.1088 1263.7889 1271.5067 1275.4949 1302.2837 1312.8065 1317.9646 1344.7579 1348.5350 1373.5221 1391.0140 1400.5060 1413.0066 1443.6567 1459.6707 1463.6888 1469.5944 1476.4714 1482.0984 1486.8027 1507.8643 1508.3338 1535.5942 1549.5725 1575.5885 1586.8341 1647.0879 1654.3413 1672.6987 1713.1425 1751.1156 1753.6924 1771.1566 1831.7019 3042.4557 3046.2062 3073.7531 3089.4965 3093.7651 3106.0769 3117.0676 3142.0565 3157.5485 3160.4954 3190.8854 3217.8181 3268.3966 3578.3710 3595.5610 3613.9558 3694.3555 9.1322 7.0054 8.8872 6.9652 7.7010 7.2645 10.4604 8.2008 5.4694 7.2424 4.3302 7.6282 7.8606 6.6543 3.2758 3.4786 6.2920 1.7653 3.6515 4.4273 6.9924 8.3094 2.4900 2.4172 6.2139 7.6778 6.7255 5.0501 7.1019 6.7212 7.8897 4.3098 7.9355 2.8493 2.1604 3.4609 3.9466 4.9293 8.7815 10.6996 4.5502 2.5960 3.5105 5.4442 4.6330 9.0704 5.6785 1.3821 8.3246 7.2394 3.6111 2.1480 2.6076 5.3243 4.2779 4.9677 8.6140 7.1004 2.6582 6.6261 6.5897 6.0739 5.4007 7.0513 5.7836 9.0276 5.5360 3.0503 4.2775 3.3711 2.7608 11.8786 5.5364 9.4195 7.7504 8.2234 4.7009 3.7857 3.5737 2.2345 3.9931 3.9054 5.6517 3.2108 5.0537 3.2334 5.3946 2.3066 5.9164 3.7461 3.5246 1.4423 2.1069 1.5889 1.2654 2.5253 3.6275 1.1522 1.5476 1.7138 1.6195 2.8113 2.0444 1.4763 1.9301 1.2423 1.2733 2.2295 3.3031 3.4851 1.8398 8.5156 6.3382 6.3952 3.3740 1.3350 1.0985 1.1342 1.1490 1.2888 1.0480 1.7236 1.2743 1.0551 6.9170 1.9656 3.1695 2.7552 1.5975 11.8343 8.4607 12.0087 13.0300 10.1325 9.6900 12.8827 1.0308 1.0610 1.0351 1.0680 1.1003 1.0879 1.1079 1.0848 1.1079 1.1039 1.1012 1.1009 1.0958 1.0475 1.0795 1.0785 1.1014 0.0003 0.0005 0.0022 0.0019 0.0039 0.0058 0.0110 0.0118 0.0096 0.0148 0.0144 0.0307 0.0336 0.0305 0.0196 0.0229 0.0513 0.0152 0.0331 0.0448 0.0969 0.1307 0.0422 0.0438 0.1476 0.2038 0.2418 0.1923 0.2942 0.2888 0.3731 0.2155 0.4174 0.1662 0.1270 0.2160 0.2577 0.3499 0.6574 0.8359 0.3769 0.2234 0.3044 0.5271 0.4571 0.9479 0.7173 0.1777 1.1709 1.0196 0.5930 0.3740 0.4692 1.0321 0.8450 1.0478 1.8543 1.5962 0.6082 1.5623 1.6061 1.5308 1.3846 1.8201 1.6092 2.5482 1.6490 0.9692 1.3940 1.1264 0.9618 4.3970 2.0612 3.5226 3.0104 3.2560 2.0240 1.7070 1.6364 1.0640 1.9124 2.0299 3.1069 1.8599 3.0681 2.1129 3.6330 1.5772 4.0654 2.7200 2.6401 1.0959 1.6456 1.2908 1.0298 2.0612 3.0575 0.9828 1.3285 1.5044 1.4389 2.5104 1.8524 1.3893 1.8385 1.1908 1.2723 2.2639 3.3805 3.7132 1.9712 9.4653 7.2256 7.3905 3.9690 1.6393 1.3790 1.4317 1.4620 1.6554 1.3564 2.2448 1.7071 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43.3373 103.4413 24.1016 87.0904 40.6240 115.0306 146.1201 69.2611 135.7100 346.5346 442.8747 83.3189 278.4069 65.0381 12.8218 35.4360 16.8401 312.2142 8.1517 140.7489 256.9022 40.1447 19.9908 568.9192 526.5399 209.3024 419.4238 7.7469 182.8229 721.9723 601.8315 463.1284 735.9972 1121.4700 128.5892 39.0976 40.0565 34.5272 9.7308 32.1790 50.8515 13.6458 9.5787 22.1725 2.2827 1.4038 26.9512 112.9557 106.1071 68.5863 75.1380 0.01 0.04 0.03 -0.02 0.01 0.03 0.19 0.01 0.02 0.01 0.09 0.02 0.01 0.09 0.04 -0.02 0.05 0.01 0.01 -0.00 -0.00 -0.02 -0.03 -0.04 -0.09 -0.13 -0.10 -0.23 -0.13 -0.09 0.00 0.07 0.03 0.02 0.04 0.02 -0.16 -0.02 0.01 0.03 -0.03 -0.04 -0.06 -0.08 -0.04 -0.20 -0.06 -0.02 0.15 -0.03 -0.01 0.24 -0.05 -0.00 0.00 0.05 0.04 0.01 0.05 0.03 0.01 0.07 0.03 0.00 0.06 0.03 0.01 0.04 0.03 0.01 0.04 0.03 0.01 0.02 0.02 0.00 0.06 0.03 0.03 0.01 0.00 0.05 -0.01 -0.02 -0.08 -0.03 -0.01 0.11 -0.01 -0.01 0.12 0.02 0.01 -0.19 0.04 0.05 -0.11 -0.10 -0.07 -0.19 -0.10 -0.06 0.19 -0.03 -0.00 -0.04 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