Gaussian 16 GINC-OCTOPUS GMALLOCI cefotetan opt 6-31G** ES64L-G16RevA.03 13-Apr-2018 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 51 51 (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 558.4840000000002 -2 1 AuxInfo=1/0/N:20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;13;14;15;16;17;18;19;5;6;7;8;9;10;11;12;1;2;3;4;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51/rA:51nS0S0S0S0O0O0O0O0O0O0O0O0N0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4419,.1533,-2.1578;-5.9824,.0678,-.6202;5.4882,1.1275,-.6633;4.7799,-1.4079,-.6258;.3857,2.2723,-1.1876;-.5478,2.2127,1.9144;-2.6781,.1203,2.9803;2.6415,.5371,-1.9162;-4.3341,1.3306,1.9687;9.3112,.0952,1.1381;6.7624,-2.9759,.7041;8.3598,1.3745,-.477;-1.4319,.5783,.4631;1.752,.8154,.1998;-8.7205,-.3233,-.5473;-7.6064,-2.0022,.2546;-9.6478,-1.218,-.1788;-8.9606,-2.2429,.3106;8.9312,-2.6488,.0533;.3988,1.1851,-.2398;-.5759,.0354,-.576;-.5449,1.465,.9645;-2.7085,.1696,.6803;-3.3803,-.568,-.2355;-2.8162,-.9159,-1.6112;2.7789,.517,-.6895;-4.7689,-1.1265,-.035;-3.3506,.6192,1.9243;.7977,3.5308,-.677;4.099,.1585,.017;6.1618,-.4224,-.2926;-7.4804,-.8094,-.2798;7.401,-.7633,.0675;7.6524,-2.2216,.3185;8.3889,.3459,.1814;-9.1132,.9348,-1.1299;1.9925,.7628,1.1793;9.124,-3.6354,-.0442;9.6783,-1.9762,-.0442;-.1623,-.9666,-.4617;-3.6756,-.7488,-2.2605;-2.4391,-1.9267,-1.4555;-4.8505,-1.2332,1.0467;-4.7862,-2.0103,-.6727;.7881,3.5016,.4126;1.8065,3.7518,-1.0257;.1149,4.3056,-1.0257;3.7235,.2781,1.0333;-9.336,1.6486,-.3369;-8.3008,1.3189,-1.7468;-9.9999,.7885,-1.7468; g16 Output=mol.log NProcShared=16 Mem=8Gb Chk=mol #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 cefotetan 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 1 1 2 2 3 3 4 4 5 5 6 7 8 9 10 11 12 13 13 13 14 14 14 15 15 15 16 16 17 19 19 19 20 20 21 23 23 24 24 25 25 26 27 27 29 29 29 30 31 33 33 36 36 36 21 25 27 32 30 31 30 31 20 29 22 28 26 28 35 34 35 21 22 23 20 26 37 17 32 36 18 32 18 34 38 39 21 22 40 24 28 25 27 41 42 30 43 44 45 46 47 48 33 34 35 49 50 51 1.8072 1.825 1.8004 1.769 1.8253 1.7301 1.8249 1.7297 1.4424 1.4193 1.2089 1.3477 1.2345 1.2146 1.3523 1.2287 1.2216 1.4516 1.3507 1.3579 1.4701 1.3908 1.01 1.3402 1.3586 1.441 1.3766 1.3131 1.3275 1.3741 1.01 1.01 1.5443 1.5554 1.09 1.3543 1.4704 1.527 1.5101 1.09 1.09 1.5396 1.09 1.09 1.09 1.09 1.09 1.09 1.3347 1.5009 1.4897 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 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 21 27 30 30 20 21 21 22 20 20 26 17 17 32 18 15 16 34 34 38 5 5 5 14 14 21 1 1 1 13 13 20 6 6 13 13 13 24 23 23 25 1 1 1 24 24 41 8 8 14 2 2 2 24 24 43 7 7 9 5 5 5 45 45 46 3 3 3 4 4 26 3 3 4 2 2 15 31 31 34 11 11 19 10 10 12 15 15 15 49 49 50 1 2 3 4 5 13 13 13 14 14 14 15 15 15 16 17 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 36 36 36 25 32 31 31 29 22 23 23 26 37 37 32 36 36 32 18 17 38 39 39 14 21 22 21 22 22 13 20 40 20 40 40 13 20 20 24 28 28 25 27 27 24 41 42 41 42 42 14 30 30 24 43 44 43 44 44 9 23 23 45 46 47 46 47 47 4 26 48 26 48 48 4 33 33 15 16 16 34 35 35 19 33 33 12 33 33 49 50 51 50 51 51 93.4674 100.3277 74.9825 75.0011 115.4253 97.1228 123.8009 139.0759 122.8467 121.4873 115.666 109.7898 120.3619 129.8483 105.6517 104.9873 111.0552 119.9999 119.9998 120.0002 113.2294 114.3533 111.5693 117.3135 111.8524 85.388 108.6369 116.3869 109.4852 86.4406 119.5047 114.9648 134.1188 136.1505 89.592 121.4744 116.9904 121.4689 123.3707 124.5973 112.0274 114.4898 108.9978 108.9979 102.1471 102.1471 120.0003 123.3447 123.7244 112.9308 109.3478 109.6955 109.6955 103.6996 103.6995 120.0 126.3145 109.3796 124.306 109.4711 109.4713 109.4713 109.4714 109.4711 109.4711 92.3165 110.9735 123.4666 110.9864 123.4452 96.135 99.0953 130.3968 130.4056 123.8936 127.5904 108.5159 116.665 116.4965 126.8382 122.9431 121.8439 115.1926 123.6161 111.6129 124.7449 109.4712 109.4713 109.4711 109.4709 109.4717 109.4711 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 25 21 21 21 32 32 32 27 27 31 31 31 30 30 31 31 31 30 30 29 29 29 20 20 20 22 22 22 23 23 23 21 21 23 23 21 21 22 22 26 26 26 37 37 37 20 20 37 37 32 36 17 17 36 36 17 17 17 32 32 32 32 18 18 15 38 38 39 39 5 5 5 14 14 14 22 22 22 5 5 14 14 21 21 13 13 28 28 13 13 24 24 23 23 23 27 27 27 23 23 23 25 25 25 8 8 8 14 14 14 3 3 4 4 31 31 35 35 31 31 34 34 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 17 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 31 31 31 31 33 33 33 33 33 33 33 33 21 21 21 25 25 25 27 27 27 32 32 30 30 30 31 31 30 30 30 31 31 20 20 20 29 29 29 21 21 21 21 21 21 22 22 22 22 23 23 23 23 20 20 20 20 20 20 26 26 26 26 17 17 32 32 32 32 36 36 36 36 36 36 18 32 32 18 34 34 34 34 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 24 24 24 24 28 28 28 28 25 25 25 25 25 25 27 27 27 27 27 27 30 30 30 30 30 30 33 33 33 33 34 34 34 34 35 35 35 35 13 20 40 24 41 42 24 43 44 15 16 4 26 48 4 33 3 26 48 3 33 14 21 22 45 46 47 1 20 40 1 20 40 6 20 6 20 24 28 24 28 5 21 22 5 21 22 8 30 8 30 18 18 2 16 2 16 49 50 51 49 50 51 17 2 15 16 11 33 11 33 1 13 40 1 13 40 1 13 40 6 13 6 13 6 13 25 27 25 27 7 9 7 9 1 41 42 1 41 42 2 43 44 2 43 44 3 4 48 3 4 48 34 35 34 35 11 19 11 19 10 12 10 12 -60.9918 -156.3959 71.1258 46.8079 160.4718 -66.856 179.9983 -66.9042 66.9009 -179.9358 0.0005 -30.8822 -144.4216 102.5863 33.2288 -150.2158 30.8876 144.4156 -102.5958 -33.2324 150.2127 -67.2357 154.8292 60.0092 -15.6178 104.3823 -135.6177 -126.3383 -9.6618 107.1262 53.4748 170.1513 -73.0608 -174.3416 9.5738 5.8955 -170.1891 -14.6445 168.2737 165.0724 -12.0094 -52.9027 83.7084 -179.9989 127.0976 -96.2913 0.0013 -0.01 -179.9262 179.9897 0.0735 -0.0093 -179.9657 179.935 -0.0118 -0.114 179.9392 84.8681 -155.1323 -35.1324 -95.0785 24.9212 144.9211 -0.0341 -179.9173 0.027 0.0266 14.6937 -163.6879 -165.3058 16.3127 5.7903 -103.2701 135.7095 -130.3485 120.591 -0.4294 117.403 8.3425 -112.6779 -70.5047 105.4376 57.482 -126.5757 175.1041 -8.9536 -4.5498 176.2948 172.4014 -6.754 -62.8971 117.0728 120.0209 -60.0092 -19.1095 -136.7519 98.5329 160.1404 42.4981 -82.2171 90.3502 -26.602 -152.6975 -88.8888 154.1589 28.0634 50.5936 -50.5581 -179.9727 -129.4906 129.3578 -0.0569 -179.9934 0.1604 -4.462 175.6919 -28.3957 150.0054 151.4322 -30.1667 148.1923 -30.0034 -31.6359 150.1684 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 51 1.00e+00 60 F Berny optimization. local minimum Step number 51 out of a maximum of 280 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00049 0.00096 0.00181 0.00340 0.00408 0.00504 0.00647 0.00694 0.00778 0.00815 0.00859 0.01015 0.01129 0.01230 0.01316 0.01373 0.01523 0.01579 0.01706 0.01778 0.01899 0.01995 0.02089 0.02132 0.02157 0.03343 0.03486 0.03817 0.04089 0.04542 0.04831 0.05040 0.05080 0.05251 0.05539 0.05973 0.06655 0.06892 0.07123 0.07274 0.07383 0.07820 0.07887 0.08029 0.08830 0.08885 0.09974 0.10055 0.10157 0.10663 0.11045 0.11132 0.11326 0.11802 0.12186 0.12801 0.13384 0.14215 0.15515 0.15791 0.15919 0.15974 0.16009 0.16081 0.16233 0.16244 0.17640 0.19142 0.20668 0.20868 0.21296 0.21508 0.22386 0.22690 0.23012 0.23920 0.23994 0.24339 0.24582 0.24753 0.24886 0.24909 0.25030 0.25034 0.25066 0.25171 0.25312 0.25459 0.25888 0.25928 0.26043 0.26330 0.26617 0.27111 0.27912 0.28337 0.28684 0.29096 0.30805 0.31230 0.31524 0.31924 0.32159 0.32388 0.33770 0.34193 0.34627 0.34797 0.34806 0.34813 0.34820 0.34827 0.34839 0.34847 0.34850 0.34878 0.35003 0.35197 0.35570 0.35898 0.39148 0.39446 0.42067 0.42649 0.44215 0.45338 0.45969 0.45987 0.46307 0.46816 0.49650 0.50208 0.50464 0.53224 0.53532 0.54350 0.59046 0.59364 0.60620 0.62823 0.69198 0.83177 0.88817 0.89959 0.92277 0.96637 1.00392 -1.42244352e-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 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 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 3.45878 3.48087 3.53715 3.32114 3.57695 3.32638 3.49257 3.33102 2.64217 2.71044 2.29242 2.36460 2.31674 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0.13748 -0.92452 1.18663 -3.00798 0.00580 -3.12854 -0.00262 -0.00649 0.00252 -3.14007 3.14003 -0.00257 -0.08770 -2.05343 2.22381 -2.39794 1.91951 -0.08643 1.92475 -0.04098 -2.04692 -1.09842 1.99248 1.22585 -1.96643 -3.04741 0.04350 -0.04438 3.07594 -3.11095 0.00937 -0.58372 2.58763 2.48434 -0.62749 -0.38465 -2.45740 1.79024 2.77695 0.70420 -1.33135 1.45237 -0.56659 -2.74202 -1.70825 2.55599 0.38055 1.29927 -0.54416 -2.78922 -1.81985 2.61990 0.37485 3.13033 -0.01329 0.00932 -3.13430 -0.00233 3.14024 3.14148 0.00087 -3.13866 0.00309 0.00071 -3.14072 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000055 0.000010 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -3.057072e-12 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 2 3 3 4 4 5 5 6 7 8 9 10 11 12 13 13 13 14 14 14 15 15 15 16 16 17 19 19 19 20 20 21 23 23 24 24 25 25 26 27 27 29 29 29 30 31 33 33 36 36 36 21 25 27 32 30 31 30 31 20 29 22 28 26 28 35 34 35 21 22 23 20 26 37 17 32 36 18 32 18 34 38 39 21 22 40 24 28 25 27 41 42 30 43 44 45 46 47 48 33 34 35 49 50 51 1.8303 1.842 1.8718 1.7575 1.8928 1.7602 1.8482 1.7627 1.3982 1.4343 1.2131 1.2513 1.226 1.2618 1.2637 1.2491 1.2699 1.4642 1.379 1.4052 1.4438 1.3713 1.0114 1.357 1.3532 1.4561 1.3595 1.3306 1.2914 1.3494 1.0082 1.0248 1.5571 1.5657 1.0903 1.3547 1.542 1.5172 1.5023 1.0945 1.0969 1.5212 1.0863 1.0908 1.0942 1.0953 1.0904 1.0913 1.3514 1.4825 1.5141 1.0918 1.0922 1.0886 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 27 30 30 20 21 21 22 20 20 26 17 17 32 18 15 16 34 34 38 5 5 5 14 14 21 1 1 1 13 13 20 6 6 13 13 13 24 23 23 25 1 1 1 24 24 41 8 8 14 2 2 2 24 24 43 7 7 9 5 5 5 45 45 46 3 3 3 4 4 26 3 3 4 2 2 15 31 31 34 11 11 19 10 10 12 15 15 15 49 49 50 1 2 3 4 5 13 13 13 14 14 14 15 15 15 16 17 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 36 36 36 25 32 31 31 29 22 23 23 26 37 37 32 36 36 32 18 17 38 39 39 14 21 22 21 22 22 13 20 40 20 40 40 13 20 20 24 28 28 25 27 27 24 41 42 41 42 42 14 30 30 24 43 44 43 44 44 9 23 23 45 46 47 46 47 47 4 26 48 26 48 48 4 33 33 15 16 16 34 35 35 19 33 33 12 33 33 49 50 51 50 51 51 93.3384 100.6795 82.0702 83.2934 115.2835 95.595 126.2191 135.6593 122.8866 117.498 119.3677 108.1993 121.7048 130.0956 105.8956 106.5029 111.3446 119.3997 116.3537 124.2461 114.1148 111.7558 115.3786 115.1931 112.3656 84.8612 110.6871 117.9826 109.9451 88.3343 113.2047 115.0572 134.5519 134.277 91.0972 118.781 116.5826 124.5062 125.2224 120.7715 113.9961 116.1806 105.1694 109.0226 109.3016 110.2094 106.4264 122.5792 123.5469 113.8608 112.7498 102.9316 106.2832 112.2078 111.7972 110.3845 128.5362 115.4177 116.0198 111.1761 111.2477 105.8948 109.5052 109.7354 109.2052 93.4037 112.7822 110.7254 115.2492 111.3012 112.0466 101.2294 127.5025 131.2607 122.8265 129.1111 108.0563 117.2965 117.1037 125.5997 123.1323 121.2944 115.5732 125.46 119.4407 115.0993 109.696 110.3399 107.5272 109.6938 109.8079 109.7467 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 25 25 21 21 21 32 32 32 27 27 31 31 31 30 30 31 31 31 30 30 29 29 29 20 20 20 22 22 22 23 23 23 21 21 23 23 21 21 22 22 26 26 26 37 37 37 20 20 37 37 32 36 17 17 36 36 17 17 17 32 32 32 32 18 18 15 38 38 39 39 5 5 5 14 14 14 22 22 22 5 5 14 14 21 21 13 13 28 28 13 13 24 24 23 23 23 27 27 27 23 23 23 25 25 25 8 8 8 14 14 14 3 3 4 4 31 31 35 35 31 31 34 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 17 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 31 31 31 31 33 33 33 33 33 33 33 21 21 21 25 25 25 27 27 27 32 32 30 30 30 31 31 30 30 30 31 31 20 20 20 29 29 29 21 21 21 21 21 21 22 22 22 22 23 23 23 23 20 20 20 20 20 20 26 26 26 26 17 17 32 32 32 32 36 36 36 36 36 36 18 32 32 18 34 34 34 34 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 24 24 24 24 28 28 28 28 25 25 25 25 25 25 27 27 27 27 27 27 30 30 30 30 30 30 33 33 33 33 34 34 34 34 35 35 35 13 20 40 24 41 42 24 43 44 15 16 4 26 48 4 33 3 26 48 3 33 14 21 22 45 46 47 1 20 40 1 20 40 6 20 6 20 24 28 24 28 5 21 22 5 21 22 8 30 8 30 18 18 2 16 2 16 49 50 51 49 50 51 17 2 15 16 11 33 11 33 1 13 40 1 13 40 1 13 40 6 13 6 13 6 13 25 27 25 27 7 9 7 9 1 41 42 1 41 42 2 43 44 2 43 44 3 4 48 3 4 48 34 35 34 35 11 19 11 19 10 12 10 -55.7636 -155.2868 70.0448 46.1877 167.1798 -79.0298 105.2411 -133.6409 -17.5761 169.5505 -11.4651 -0.4242 -119.6628 113.881 0.4526 -178.6436 0.4224 117.6122 -113.3873 -0.4623 178.5839 -62.1505 164.9451 70.2085 -59.7174 62.6142 -178.8505 -116.7234 2.6679 119.3172 47.5342 166.9255 -76.4251 174.4297 -2.6526 12.6803 -164.402 -11.9148 164.1244 145.3584 -38.6023 -71.8145 59.4361 154.3999 102.4236 -126.3258 -31.362 -5.5685 173.1581 -179.7035 -0.977 0.268 -179.9106 179.1041 -0.0671 -0.6972 -179.8684 127.2516 -111.7886 7.8778 -52.9703 67.9896 -172.344 0.3323 -179.2523 -0.1499 -0.3716 0.1445 -179.9132 179.9104 -0.1473 -5.0249 -117.6531 127.4149 -137.3917 109.9801 -4.9518 110.2804 -2.3479 -117.2798 -62.9351 114.1608 70.2361 -112.6679 -174.6036 2.4923 -2.5431 176.2382 -178.2442 0.5371 -33.4447 148.2602 142.3423 -35.9528 -22.0386 -140.7985 102.573 159.1076 40.3477 -76.2808 83.2146 -32.4628 -157.1059 -97.8751 146.4475 21.8043 74.4423 -31.1787 -159.811 -104.2701 150.1088 21.4766 179.3545 -0.7617 0.5338 -179.5824 -0.1338 179.9227 179.9934 0.0499 -179.832 0.1773 0.0409 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 558.4840000000002 AuxInfo=1/0/N:20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;13;14;15;16;17;18;19;5;6;7;8;9;10;11;12;1;2;3;4;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51/rA:51nS0S0S0S0O0O0O0O0O0O0O0O0N0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4419,.1533,-2.1578;-5.9824,.0678,-.6202;5.4882,1.1275,-.6633;4.7799,-1.4079,-.6258;.3857,2.2723,-1.1876;-.5478,2.2127,1.9144;-2.6781,.1203,2.9803;2.6415,.5371,-1.9162;-4.3341,1.3306,1.9687;9.3112,.0952,1.1381;6.7624,-2.9759,.7041;8.3598,1.3745,-.477;-1.4319,.5783,.4631;1.752,.8154,.1998;-8.7205,-.3233,-.5473;-7.6064,-2.0022,.2546;-9.6478,-1.218,-.1788;-8.9606,-2.2429,.3106;8.9312,-2.6488,.0533;.3988,1.1851,-.2398;-.5759,.0354,-.576;-.5449,1.465,.9645;-2.7085,.1696,.6803;-3.3803,-.568,-.2355;-2.8162,-.9159,-1.6112;2.7789,.517,-.6895;-4.7689,-1.1265,-.035;-3.3506,.6192,1.9243;.7977,3.5308,-.677;4.099,.1585,.017;6.1618,-.4224,-.2926;-7.4804,-.8094,-.2798;7.401,-.7633,.0675;7.6524,-2.2216,.3185;8.3889,.3459,.1814;-9.1132,.9348,-1.1299;1.9925,.7628,1.1793;9.124,-3.6354,-.0442;9.6783,-1.9762,-.0442;-.1623,-.9666,-.4617;-3.6756,-.7488,-2.2605;-2.4391,-1.9267,-1.4555;-4.8505,-1.2332,1.0467;-4.7862,-2.0103,-.6727;.7881,3.5016,.4126;1.8065,3.7518,-1.0257;.1149,4.3056,-1.0257;3.7235,.2781,1.0333;-9.336,1.6486,-.3369;-8.3008,1.3189,-1.7468;-9.9999,.7885,-1.7468; 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3.97148 3.99450 4.01978 4.02564 4.11605 4.12325 4.14335 4.15095 4.17431 4.21299 4.23561 4.25813 4.28059 4.30313 4.31830 4.39617 4.42581 4.46755 4.48900 4.49789 4.50163 4.51252 4.51809 4.53586 4.59209 4.64758 4.70915 4.74339 4.97332 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 S S S S O O O O O O O O N N N N N N N 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 0.081319 0.170364 0.235968 0.226335 -0.493876 -0.514602 -0.628149 -0.542526 -0.621416 -0.640639 -0.606463 -0.627483 -0.495558 -0.560896 -0.296263 -0.379344 -0.089689 -0.130925 -0.625250 0.308078 -0.050783 0.596018 0.225051 0.051878 -0.406830 0.656530 -0.374160 0.486667 -0.101142 -0.507525 -0.296978 0.311765 -0.031993 0.529859 0.551169 -0.189420 0.307750 0.272190 0.294981 0.171037 0.166483 0.165234 0.169664 0.162830 0.129029 0.122520 0.134340 0.178109 0.168975 0.170284 0.167483 -2.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -18.3940 -0.0072 -1.1889 18.4324 -543.0805 -263.6792 -303.9830 -2.3117 58.9501 -27.0571 -172.8329 106.5684 66.2645 -2.3117 58.9501 -27.0571 -1962.6746 31.3586 -28.5510 12.2006 97.4633 334.0108 146.3734 -25.9193 -15.6431 232.0371 -53931.4263 -3295.1079 -3556.1465 -2452.0645 2037.5286 630.8434 -482.5743 -37.8037 -647.0037 -7824.8012 -8998.2932 -1182.3888 -595.8184 -274.2387 166.6937 0 -3234.9151012 3.388E-9 1.829E-6 -128.4970397,79.2309725,49.2660672,-1.718729,43.827948,-20.1162833 C01 [X(C17H15N7O8S4)] -6.9566675 0.0558471 -0.7607043 -0.000000087 0.000001800 -0.000000232 0.000000066 -0.000001458 0.000000674 -0.000000110 0.000000751 0.000000875 0.000000252 -0.000000801 -0.000002421 -0.000000412 0.000001487 0.000002642 -0.000000299 -0.000002458 0.000004063 0.000000203 -0.000005320 0.000001703 0.000000039 0.000001125 -0.000001062 0.000000069 -0.000004430 0.000001783 -0.000000115 0.000003406 -0.000001135 0.000000472 -0.000000008 -0.000004886 -0.000000351 0.000002936 0.000000946 -0.000000067 -0.000001597 0.000001074 -0.000000101 -0.000000888 0.000001298 0.000000026 0.000000983 0.000000019 0.000000106 0.000001261 -0.000002147 0.000000068 0.000002254 -0.000001279 0.000000011 0.000002494 -0.000002490 0.000000355 0.000001922 -0.000004489 -0.000000053 -0.000000182 0.000001762 0.000000035 -0.000000227 0.000000025 -0.000000175 -0.000001769 0.000002564 0.000000103 -0.000002317 0.000000629 0.000000121 -0.000001362 -0.000000544 0.000000158 0.000000433 -0.000001451 -0.000000017 -0.000000113 0.000000030 0.000000196 -0.000002067 -0.000001123 -0.000000058 -0.000004184 0.000001519 -0.000000506 0.000001549 0.000004337 0.000000017 -0.000000978 0.000000024 0.000000134 0.000000505 -0.000001308 0.000000075 0.000000325 -0.000000570 0.000000087 0.000001406 -0.000001939 0.000000401 0.000001133 -0.000003898 0.000000167 0.000002206 -0.000000644 -0.000000203 0.000000415 0.000001430 -0.000000133 -0.000001892 0.000002097 0.000000506 0.000001699 -0.000005792 0.000000202 0.000002641 -0.000003525 0.000000163 -0.000000649 -0.000001190 0.000000080 0.000001352 -0.000001489 0.000000269 0.000000238 -0.000002864 0.000000298 -0.000003536 -0.000001207 0.000000310 -0.000001467 -0.000002435 -0.000000567 0.000000564 0.000005322 -0.000000529 0.000001199 0.000004256 -0.000000640 0.000002964 0.000004895 0.000000060 -0.000002269 0.000000535 -0.000000094 -0.000001049 0.000001444 -0.000000291 0.000000758 0.000002802 -0.000000240 0.000001216 0.000001370 558.4840000000002 AuxInfo=1/0/N:20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;13;14;15;16;17;18;19;5;6;7;8;9;10;11;12;1;2;3;4;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51/rA:51nS0S0S0S0O0O0O0O0O0O0O0O0N0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.56,-.1558,-1.578;-6.1904,.1738,.3559;5.1804,1.0332,-.0913;4.695,-1.3998,1.0306;.3902,2.0262,-1.176;-.8934,3.0075,1.6191;-2.5421,1.1675,3.5383;2.2155,-.5682,-.7011;-4.6225,1.1999,2.6462;9.0527,-.2878,-1.6423;6.7894,-3.1248,.5574;7.3855,1.1884,-1.3062;-1.5029,.7876,.9703;1.5783,1.1247,.6854;-7.9935,-.364,-1.6336;-6.3367,-1.7684,-1.648;-8.2012,-1.2268,-2.66;-7.2105,-2.0552,-2.6492;8.7255,-2.7279,-.5904;.3028,1.3663,.0536;-.645,.1331,-.0194;-.7563,1.9442,1.0514;-2.8126,.4107,1.3126;-3.458,-.4881,.531;-2.902,-1.1,-.7411;2.4739,.1949,.223;-4.8262,-.9859,.9012;-3.3779,.9932,2.6236;.9574,3.3426,-1.1258;3.8153,.2231,.9398;5.9172,-.5561,.0811;-6.8388,-.7093,-1.0182;7.1159,-.9629,-.3918;7.5237,-2.3581,-.1007;7.9265,.0467,-1.1768;-8.9247,.7168,-1.342;1.8443,1.7332,1.4481;9.0592,-3.6653,-.4274;9.2409,-2.0157,-1.117;-.2137,-.8025,.3376;-3.702,-1.1799,-1.4838;-2.5538,-2.1224,-.5492;-4.967,-1.038,1.977;-5.0438,-1.9512,.4423;.3716,4.0009,-.4771;1.9953,3.3146,-.7769;.933,3.7176,-2.1494;3.7446,.6912,1.9231;-9.2197,.675,-.2916;-8.4637,1.6834,-1.5566;-9.7982,.577,-1.9764; Gaussian 16 GINC-OCTOPUS GMALLOCI cefotetan 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 0 558.4840000000002 AuxInfo=1/0/N:20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;13;14;15;16;17;18;19;5;6;7;8;9;10;11;12;1;2;3;4;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51/rA:51nS0S0S0S0O0O0O0O0O0O0O0O0N0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.56,-.1558,-1.578;-6.1904,.1738,.3559;5.1804,1.0332,-.0913;4.695,-1.3998,1.0306;.3902,2.0262,-1.176;-.8934,3.0075,1.6191;-2.5421,1.1675,3.5383;2.2155,-.5682,-.7011;-4.6225,1.1999,2.6462;9.0527,-.2878,-1.6423;6.7894,-3.1248,.5574;7.3855,1.1884,-1.3062;-1.5029,.7876,.9703;1.5783,1.1247,.6854;-7.9935,-.364,-1.6336;-6.3367,-1.7684,-1.648;-8.2012,-1.2268,-2.66;-7.2105,-2.0552,-2.6492;8.7255,-2.7279,-.5904;.3028,1.3663,.0536;-.645,.1331,-.0194;-.7563,1.9442,1.0514;-2.8126,.4107,1.3126;-3.458,-.4881,.531;-2.902,-1.1,-.7411;2.4739,.1949,.223;-4.8262,-.9859,.9012;-3.3779,.9932,2.6236;.9574,3.3426,-1.1258;3.8153,.2231,.9398;5.9172,-.5561,.0811;-6.8388,-.7093,-1.0182;7.1159,-.9629,-.3918;7.5237,-2.3581,-.1007;7.9265,.0467,-1.1768;-8.9247,.7168,-1.342;1.8443,1.7332,1.4481;9.0592,-3.6653,-.4274;9.2409,-2.0157,-1.117;-.2137,-.8025,.3376;-3.702,-1.1799,-1.4838;-2.5538,-2.1224,-.5492;-4.967,-1.038,1.977;-5.0438,-1.9512,.4423;.3716,4.0009,-.4771;1.9953,3.3146,-.7769;.933,3.7176,-2.1494;3.7446,.6912,1.9231;-9.2197,.675,-.2916;-8.4637,1.6834,-1.5566;-9.7982,.577,-1.9764; cefotetan opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = -2 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 1 1 2 2 3 3 4 4 5 5 6 7 8 9 10 11 12 13 13 13 14 14 14 15 15 15 16 16 17 19 19 19 20 20 21 23 23 24 24 25 25 26 27 27 29 29 29 30 31 33 33 36 36 36 21 25 27 32 30 31 30 31 20 29 22 28 26 28 35 34 35 21 22 23 20 26 37 17 32 36 18 32 18 34 38 39 21 22 40 24 28 25 27 41 42 30 43 44 45 46 47 48 33 34 35 49 50 51 1.8303 1.842 1.8718 1.7575 1.8928 1.7602 1.8482 1.7627 1.3982 1.4343 1.2131 1.2513 1.226 1.2618 1.2637 1.2491 1.2699 1.4642 1.379 1.4052 1.4438 1.3713 1.0114 1.357 1.3532 1.4561 1.3595 1.3306 1.2914 1.3494 1.0082 1.0248 1.5571 1.5657 1.0903 1.3547 1.542 1.5172 1.5023 1.0945 1.0969 1.5212 1.0863 1.0908 1.0942 1.0953 1.0904 1.0913 1.3514 1.4825 1.5141 1.0918 1.0922 1.0886 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 21 27 30 30 20 21 21 22 20 20 26 17 17 32 18 15 16 34 34 38 5 5 5 14 14 21 1 1 1 13 13 20 6 6 13 13 13 24 23 23 25 1 1 1 24 24 41 8 8 14 2 2 2 24 24 43 7 7 9 5 5 5 45 45 46 3 3 3 4 4 26 3 3 4 2 2 15 31 31 34 11 11 19 10 10 12 15 15 15 49 49 50 1 2 3 4 5 13 13 13 14 14 14 15 15 15 16 17 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 36 36 36 25 32 31 31 29 22 23 23 26 37 37 32 36 36 32 18 17 38 39 39 14 21 22 21 22 22 13 20 40 20 40 40 13 20 20 24 28 28 25 27 27 24 41 42 41 42 42 14 30 30 24 43 44 43 44 44 9 23 23 45 46 47 46 47 47 4 26 48 26 48 48 4 33 33 15 16 16 34 35 35 19 33 33 12 33 33 49 50 51 50 51 51 93.3384 100.6795 82.0702 83.2934 115.2835 95.595 126.2191 135.6593 122.8866 117.498 119.3677 108.1993 121.7048 130.0956 105.8956 106.5029 111.3446 119.3997 116.3537 124.2461 114.1148 111.7558 115.3786 115.1931 112.3656 84.8612 110.6871 117.9826 109.9451 88.3343 113.2047 115.0572 134.5519 134.277 91.0972 118.781 116.5826 124.5062 125.2224 120.7715 113.9961 116.1806 105.1694 109.0226 109.3016 110.2094 106.4264 122.5792 123.5469 113.8608 112.7498 102.9316 106.2832 112.2078 111.7972 110.3845 128.5362 115.4177 116.0198 111.1761 111.2477 105.8948 109.5052 109.7354 109.2052 93.4037 112.7822 110.7254 115.2492 111.3012 112.0466 101.2294 127.5025 131.2607 122.8265 129.1111 108.0563 117.2965 117.1037 125.5997 123.1323 121.2944 115.5732 125.46 119.4407 115.0993 109.696 110.3399 107.5272 109.6938 109.8079 109.7467 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 25 25 25 21 21 21 32 32 32 27 27 31 31 31 30 30 31 31 31 30 30 29 29 29 20 20 20 22 22 22 23 23 23 21 21 23 23 21 21 22 22 26 26 26 37 37 37 20 20 37 37 32 36 17 17 36 36 17 17 17 32 32 32 32 18 18 15 38 38 39 39 5 5 5 14 14 14 22 22 22 5 5 14 14 21 21 13 13 28 28 13 13 24 24 23 23 23 27 27 27 23 23 23 25 25 25 8 8 8 14 14 14 3 3 4 4 31 31 35 35 31 31 34 34 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 17 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 31 31 31 31 33 33 33 33 33 33 33 33 21 21 21 25 25 25 27 27 27 32 32 30 30 30 31 31 30 30 30 31 31 20 20 20 29 29 29 21 21 21 21 21 21 22 22 22 22 23 23 23 23 20 20 20 20 20 20 26 26 26 26 17 17 32 32 32 32 36 36 36 36 36 36 18 32 32 18 34 34 34 34 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 24 24 24 24 28 28 28 28 25 25 25 25 25 25 27 27 27 27 27 27 30 30 30 30 30 30 33 33 33 33 34 34 34 34 35 35 35 35 13 20 40 24 41 42 24 43 44 15 16 4 26 48 4 33 3 26 48 3 33 14 21 22 45 46 47 1 20 40 1 20 40 6 20 6 20 24 28 24 28 5 21 22 5 21 22 8 30 8 30 18 18 2 16 2 16 49 50 51 49 50 51 17 2 15 16 11 33 11 33 1 13 40 1 13 40 1 13 40 6 13 6 13 6 13 25 27 25 27 7 9 7 9 1 41 42 1 41 42 2 43 44 2 43 44 3 4 48 3 4 48 34 35 34 35 11 19 11 19 10 12 10 12 -55.7636 -155.2868 70.0448 46.1877 167.1798 -79.0298 105.2411 -133.6409 -17.5761 169.5505 -11.4651 -0.4242 -119.6628 113.881 0.4526 -178.6436 0.4224 117.6122 -113.3873 -0.4623 178.5839 -62.1505 164.9451 70.2085 -59.7174 62.6142 -178.8505 -116.7234 2.6679 119.3172 47.5342 166.9255 -76.4251 174.4297 -2.6526 12.6803 -164.402 -11.9148 164.1244 145.3584 -38.6023 -71.8145 59.4361 154.3999 102.4236 -126.3258 -31.362 -5.5685 173.1581 -179.7035 -0.977 0.268 -179.9106 179.1041 -0.0671 -0.6972 -179.8684 127.2516 -111.7886 7.8778 -52.9703 67.9896 -172.344 0.3323 -179.2523 -0.1499 -0.3716 0.1445 -179.9132 179.9104 -0.1473 -5.0249 -117.6531 127.4149 -137.3917 109.9801 -4.9518 110.2804 -2.3479 -117.2798 -62.9351 114.1608 70.2361 -112.6679 -174.6036 2.4923 -2.5431 176.2382 -178.2442 0.5371 -33.4447 148.2602 142.3423 -35.9528 -22.0386 -140.7985 102.573 159.1076 40.3477 -76.2808 83.2146 -32.4628 -157.1059 -97.8751 146.4475 21.8043 74.4423 -31.1787 -159.811 -104.2701 150.1088 21.4766 179.3545 -0.7617 0.5338 -179.5824 -0.1338 179.9227 179.9934 0.0499 -179.832 0.1773 0.0409 -179.9497 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00051 0.00067 0.00184 0.00317 0.00335 0.00370 0.00395 0.00595 0.00651 0.00738 0.00754 0.00875 0.00888 0.00981 0.01055 0.01200 0.01236 0.01450 0.01493 0.01671 0.01832 0.01963 0.02296 0.02346 0.02442 0.02858 0.03653 0.04058 0.04190 0.04403 0.04428 0.04745 0.05173 0.05321 0.05426 0.05464 0.05590 0.05985 0.06036 0.06051 0.06211 0.06636 0.07244 0.07362 0.07410 0.07718 0.07965 0.08688 0.08789 0.08809 0.09181 0.09214 0.09524 0.09865 0.10231 0.10853 0.11058 0.11975 0.12119 0.12623 0.12989 0.13184 0.13210 0.13442 0.14369 0.14534 0.15089 0.16016 0.16322 0.16561 0.16674 0.16953 0.17638 0.17913 0.18015 0.18269 0.18463 0.18692 0.18889 0.18929 0.18963 0.19353 0.19787 0.19957 0.20235 0.20571 0.21507 0.22009 0.22417 0.22483 0.22762 0.22897 0.23181 0.23249 0.23557 0.24278 0.24720 0.25843 0.25994 0.27603 0.28365 0.30099 0.30154 0.31259 0.32397 0.32814 0.32967 0.33180 0.33357 0.33601 0.34097 0.34287 0.34369 0.34452 0.34508 0.34737 0.34780 0.34888 0.35660 0.35796 0.36288 0.36801 0.37005 0.37481 0.37791 0.38343 0.41835 0.42956 0.43389 0.43955 0.44139 0.46761 0.46991 0.48103 0.49830 0.55622 0.56388 0.58410 0.59625 0.60473 0.63777 0.72051 0.73700 0.76278 0.77414 0.81743 0.84035 Angle between quadratic step and forces= 80.32 degrees. 1 2 0.00001231 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 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 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 3.45878 3.48087 3.53715 3.32114 3.57695 3.32638 3.49257 3.33102 2.64217 2.71044 2.29242 2.36460 2.31674 2.38449 2.38808 2.36039 2.39982 2.76685 2.60597 2.65543 2.72831 2.59143 1.91127 2.56429 2.55710 2.75168 2.56902 2.51443 2.44046 2.54996 1.90529 1.93667 2.94246 2.95870 2.06029 2.55995 2.91403 2.86716 2.83889 2.06824 2.07293 2.87457 2.05277 2.06122 2.06766 2.06984 2.06060 2.06235 2.55371 2.80145 2.86124 2.06326 2.06397 2.05716 1.62906 1.75719 1.43239 1.45374 2.01208 1.66845 2.20294 2.36770 2.14478 2.05073 2.08336 1.88843 2.12415 2.27060 1.84823 1.85883 1.94333 2.08392 2.03076 2.16850 1.99168 1.95051 2.01374 2.01050 1.96115 1.48111 1.93185 2.05918 1.91890 1.54172 1.97580 2.00813 2.34837 2.34358 1.58995 2.07312 2.03475 2.17304 2.18554 2.10786 1.98961 2.02773 1.83555 1.90280 1.90767 1.92352 1.85749 2.13941 2.15630 1.98725 1.96786 1.79650 1.85499 1.95840 1.95123 1.92657 2.24338 2.01442 2.02493 1.94039 1.94164 1.84821 1.91123 1.91524 1.90599 1.63020 1.96842 1.93252 2.01148 1.94257 1.95558 1.76679 2.22534 2.29093 2.14373 2.25341 1.88594 2.04721 2.04385 2.19213 2.14906 2.11699 2.01713 2.18969 2.08463 2.00886 1.91456 1.92579 1.87670 1.91452 1.91651 1.91544 -0.97326 -2.71027 1.22251 0.80613 2.91784 -1.37933 1.83680 -2.33247 -0.30676 2.95921 -0.20010 -0.00740 -2.08851 1.98760 0.00790 -3.11792 0.00737 2.05272 -1.97898 -0.00807 3.11688 -1.08473 2.87883 1.22537 -1.04227 1.09282 -3.12153 -2.03721 0.04656 2.08248 0.82963 2.91340 -1.33387 3.04437 -0.04630 0.22131 -2.86936 -0.20795 2.86451 2.53698 -0.67374 -1.25340 1.03736 2.69479 1.78763 -2.20480 -0.54737 -0.09719 3.02218 -3.13642 -0.01705 0.00468 -3.14003 3.12596 -0.00117 -0.01217 -3.13930 2.22096 -1.95108 0.13749 -0.92451 1.18664 -3.00797 0.00580 -3.12854 -0.00262 -0.00649 0.00252 -3.14008 3.14003 -0.00257 -0.08770 -2.05343 2.22381 -2.39794 1.91951 -0.08643 1.92476 -0.04098 -2.04692 -1.09842 1.99248 1.22585 -1.96643 -3.04741 0.04350 -0.04439 3.07594 -3.11095 0.00937 -0.58372 2.58763 2.48434 -0.62749 -0.38465 -2.45740 1.79024 2.77695 0.70420 -1.33135 1.45237 -0.56658 -2.74202 -1.70824 2.55599 0.38056 1.29926 -0.54417 -2.78923 -1.81986 2.61989 0.37484 3.13033 -0.01329 0.00932 -3.13430 -0.00234 3.14024 3.14148 0.00087 -3.13866 0.00309 0.00071 -3.14072 -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 -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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-0.00000 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 -0.00000 -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 -0.00001 -0.00001 -0.00001 -0.00001 -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 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 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 3.45878 3.48087 3.53715 3.32114 3.57695 3.32638 3.49257 3.33102 2.64217 2.71044 2.29242 2.36460 2.31674 2.38449 2.38808 2.36039 2.39982 2.76685 2.60597 2.65543 2.72831 2.59143 1.91127 2.56429 2.55710 2.75168 2.56902 2.51443 2.44046 2.54996 1.90529 1.93667 2.94246 2.95870 2.06029 2.55995 2.91403 2.86716 2.83889 2.06824 2.07293 2.87457 2.05277 2.06122 2.06766 2.06984 2.06060 2.06235 2.55371 2.80145 2.86124 2.06326 2.06397 2.05716 1.62906 1.75719 1.43239 1.45374 2.01208 1.66845 2.20294 2.36770 2.14478 2.05073 2.08336 1.88843 2.12415 2.27060 1.84823 1.85883 1.94333 2.08392 2.03076 2.16850 1.99168 1.95051 2.01374 2.01050 1.96115 1.48111 1.93185 2.05918 1.91890 1.54172 1.97579 2.00813 2.34837 2.34358 1.58995 2.07312 2.03475 2.17304 2.18554 2.10786 1.98961 2.02773 1.83555 1.90280 1.90767 1.92352 1.85749 2.13941 2.15630 1.98725 1.96786 1.79650 1.85499 1.95840 1.95123 1.92657 2.24338 2.01442 2.02493 1.94039 1.94164 1.84821 1.91123 1.91524 1.90599 1.63020 1.96842 1.93252 2.01148 1.94257 1.95558 1.76679 2.22534 2.29093 2.14373 2.25341 1.88594 2.04721 2.04385 2.19213 2.14906 2.11699 2.01713 2.18969 2.08463 2.00886 1.91456 1.92579 1.87670 1.91452 1.91651 1.91544 -0.97326 -2.71027 1.22251 0.80613 2.91784 -1.37933 1.83680 -2.33248 -0.30677 2.95921 -0.20011 -0.00740 -2.08851 1.98760 0.00790 -3.11792 0.00737 2.05272 -1.97898 -0.00807 3.11688 -1.08473 2.87883 1.22537 -1.04226 1.09283 -3.12153 -2.03721 0.04656 2.08248 0.82963 2.91340 -1.33387 3.04437 -0.04630 0.22131 -2.86936 -0.20796 2.86451 2.53698 -0.67374 -1.25340 1.03735 2.69479 1.78763 -2.20480 -0.54737 -0.09719 3.02218 -3.13642 -0.01705 0.00468 -3.14003 3.12596 -0.00117 -0.01217 -3.13930 2.22095 -1.95109 0.13749 -0.92451 1.18664 -3.00798 0.00580 -3.12854 -0.00262 -0.00649 0.00252 -3.14007 3.14003 -0.00257 -0.08770 -2.05343 2.22381 -2.39794 1.91951 -0.08643 1.92476 -0.04098 -2.04692 -1.09842 1.99248 1.22585 -1.96643 -3.04741 0.04350 -0.04438 3.07594 -3.11095 0.00937 -0.58372 2.58763 2.48434 -0.62749 -0.38464 -2.45740 1.79024 2.77695 0.70420 -1.33135 1.45237 -0.56658 -2.74202 -1.70825 2.55599 0.38056 1.29928 -0.54416 -2.78922 -1.81984 2.61991 0.37485 3.13033 -0.01330 0.00932 -3.13430 -0.00233 3.14024 3.14148 0.00087 -3.13866 0.00309 0.00071 -3.14072 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000047 0.000012 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.992616e-12 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 2 3 3 4 4 5 5 6 7 8 9 10 11 12 13 13 13 14 14 14 15 15 15 16 16 17 19 19 19 20 20 21 23 23 24 24 25 25 26 27 27 29 29 29 30 31 33 33 36 36 36 21 25 27 32 30 31 30 31 20 29 22 28 26 28 35 34 35 21 22 23 20 26 37 17 32 36 18 32 18 34 38 39 21 22 40 24 28 25 27 41 42 30 43 44 45 46 47 48 33 34 35 49 50 51 1.8303 1.842 1.8718 1.7575 1.8928 1.7602 1.8482 1.7627 1.3982 1.4343 1.2131 1.2513 1.226 1.2618 1.2637 1.2491 1.2699 1.4642 1.379 1.4052 1.4438 1.3713 1.0114 1.357 1.3532 1.4561 1.3595 1.3306 1.2914 1.3494 1.0082 1.0248 1.5571 1.5657 1.0903 1.3547 1.542 1.5172 1.5023 1.0945 1.0969 1.5212 1.0863 1.0908 1.0942 1.0953 1.0904 1.0913 1.3514 1.4825 1.5141 1.0918 1.0922 1.0886 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 27 30 30 20 21 21 22 20 20 26 17 17 32 18 15 16 34 34 38 5 5 5 14 14 21 1 1 1 13 13 20 6 6 13 13 13 24 23 23 25 1 1 1 24 24 41 8 8 14 2 2 2 24 24 43 7 7 9 5 5 5 45 45 46 3 3 3 4 4 26 3 3 4 2 2 15 31 31 34 11 11 19 10 10 12 15 15 15 49 49 50 1 2 3 4 5 13 13 13 14 14 14 15 15 15 16 17 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 36 36 36 25 32 31 31 29 22 23 23 26 37 37 32 36 36 32 18 17 38 39 39 14 21 22 21 22 22 13 20 40 20 40 40 13 20 20 24 28 28 25 27 27 24 41 42 41 42 42 14 30 30 24 43 44 43 44 44 9 23 23 45 46 47 46 47 47 4 26 48 26 48 48 4 33 33 15 16 16 34 35 35 19 33 33 12 33 33 49 50 51 50 51 51 93.3384 100.6795 82.0702 83.2934 115.2835 95.595 126.2191 135.6593 122.8866 117.498 119.3677 108.1993 121.7048 130.0956 105.8956 106.5029 111.3446 119.3997 116.3537 124.2461 114.1148 111.7558 115.3786 115.1931 112.3656 84.8612 110.6871 117.9826 109.9451 88.3343 113.2047 115.0572 134.5519 134.277 91.0972 118.781 116.5826 124.5062 125.2224 120.7715 113.9961 116.1806 105.1694 109.0226 109.3016 110.2094 106.4264 122.5792 123.5469 113.8608 112.7498 102.9316 106.2832 112.2078 111.7972 110.3845 128.5362 115.4177 116.0198 111.1761 111.2477 105.8948 109.5052 109.7354 109.2052 93.4037 112.7822 110.7254 115.2492 111.3012 112.0466 101.2294 127.5025 131.2607 122.8265 129.1111 108.0563 117.2965 117.1037 125.5997 123.1323 121.2944 115.5732 125.46 119.4407 115.0993 109.696 110.3399 107.5272 109.6938 109.8079 109.7467 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 25 25 21 21 21 32 32 32 27 27 31 31 31 30 30 31 31 31 30 30 29 29 29 20 20 20 22 22 22 23 23 23 21 21 23 23 21 21 22 22 26 26 26 37 37 37 20 20 37 37 32 36 17 17 36 36 17 17 17 32 32 32 32 18 18 15 38 38 39 39 5 5 5 14 14 14 22 22 22 5 5 14 14 21 21 13 13 28 28 13 13 24 24 23 23 23 27 27 27 23 23 23 25 25 25 8 8 8 14 14 14 3 3 4 4 31 31 35 35 31 31 34 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 17 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 31 31 31 31 33 33 33 33 33 33 33 21 21 21 25 25 25 27 27 27 32 32 30 30 30 31 31 30 30 30 31 31 20 20 20 29 29 29 21 21 21 21 21 21 22 22 22 22 23 23 23 23 20 20 20 20 20 20 26 26 26 26 17 17 32 32 32 32 36 36 36 36 36 36 18 32 32 18 34 34 34 34 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 24 24 24 24 28 28 28 28 25 25 25 25 25 25 27 27 27 27 27 27 30 30 30 30 30 30 33 33 33 33 34 34 34 34 35 35 35 13 20 40 24 41 42 24 43 44 15 16 4 26 48 4 33 3 26 48 3 33 14 21 22 45 46 47 1 20 40 1 20 40 6 20 6 20 24 28 24 28 5 21 22 5 21 22 8 30 8 30 18 18 2 16 2 16 49 50 51 49 50 51 17 2 15 16 11 33 11 33 1 13 40 1 13 40 1 13 40 6 13 6 13 6 13 25 27 25 27 7 9 7 9 1 41 42 1 41 42 2 43 44 2 43 44 3 4 48 3 4 48 34 35 34 35 11 19 11 19 10 12 10 -55.7636 -155.2868 70.0448 46.1877 167.1798 -79.0298 105.2411 -133.6409 -17.5761 169.5505 -11.4651 -0.4242 -119.6628 113.881 0.4526 -178.6436 0.4224 117.6122 -113.3873 -0.4623 178.5839 -62.1505 164.9451 70.2085 -59.7174 62.6142 -178.8505 -116.7234 2.6679 119.3172 47.5342 166.9255 -76.4251 174.4297 -2.6526 12.6803 -164.402 -11.9148 164.1244 145.3584 -38.6023 -71.8145 59.4361 154.3999 102.4236 -126.3258 -31.362 -5.5685 173.1581 -179.7035 -0.977 0.268 -179.9106 179.1041 -0.0671 -0.6972 -179.8684 127.2516 -111.7886 7.8778 -52.9703 67.9896 -172.344 0.3323 -179.2523 -0.1499 -0.3716 0.1445 -179.9132 179.9104 -0.1473 -5.0249 -117.6531 127.4149 -137.3917 109.9801 -4.9518 110.2804 -2.3479 -117.2798 -62.9351 114.1608 70.2361 -112.6679 -174.6036 2.4923 -2.5431 176.2382 -178.2442 0.5371 -33.4447 148.2602 142.3423 -35.9528 -22.0386 -140.7985 102.573 159.1076 40.3477 -76.2808 83.2146 -32.4628 -157.1059 -97.8751 146.4475 21.8043 74.4423 -31.1787 -159.811 -104.2701 150.1088 21.4766 179.3545 -0.7617 0.5338 -179.5824 -0.1338 179.9227 179.9934 0.0499 -179.832 0.1773 0.0409 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-31G(d,p) (6D, 7F) 51 51 51 1.00e+00 60 F 0.2194005 0.0297960 0.0287311 1 -3234.91510123 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 7.15D-14 1.00D-09 XBig12= 4.65D+02 8.97D+00. AX will form 80 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 7.15D-14 1.00D-09 XBig12= 1.08D+02 1.32D+00. 153 vectors produced by pass 2 Test12= 7.15D-14 1.00D-09 XBig12= 1.12D+00 1.08D-01. 153 vectors produced by pass 3 Test12= 7.15D-14 1.00D-09 XBig12= 1.09D-02 9.57D-03. 153 vectors produced by pass 4 Test12= 7.15D-14 1.00D-09 XBig12= 2.85D-05 5.09D-04. 142 vectors produced by pass 5 Test12= 7.15D-14 1.00D-09 XBig12= 4.24D-08 1.33D-05. 68 vectors produced by pass 6 Test12= 7.15D-14 1.00D-09 XBig12= 5.45D-11 6.02D-07. 3 vectors produced by pass 7 Test12= 7.15D-14 1.00D-09 XBig12= 5.88D-14 1.96D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 978 with 156 vectors. Isotropic polarizability for W= 0.000000 439.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT56832.400S 2018-04-13T21:43:49.000 -19.14372 -19.13340 -19.10317 -19.08306 -19.08021 -19.07106 -19.06764 -14.43935 -14.40562 -14.39540 -14.38558 -14.37910 -14.36051 -14.33078 -10.30955 -10.30399 -10.30307 -10.28861 -10.27879 -10.26686 -10.26261 -10.25952 -10.25181 -10.24599 -10.23955 -10.23121 -10.22365 -10.22361 -10.22206 -10.20549 -10.17935 -7.96458 -7.96401 -7.96362 -7.94075 -5.92982 -5.92907 -5.92893 -5.92614 -5.92561 -5.92453 -5.91963 -5.91913 -5.91866 -5.90559 -5.90274 -5.89518 -1.13658 -1.07672 -1.05108 -1.04278 -1.01720 -1.00852 -1.00489 -0.98316 -0.95281 -0.93237 -0.92555 -0.91598 -0.89838 -0.88262 -0.87456 -0.83765 -0.79976 -0.78827 -0.76901 -0.75181 -0.73269 -0.70824 -0.70740 -0.69680 -0.68290 -0.66257 -0.64206 -0.62518 -0.60614 -0.59964 -0.58669 -0.57940 -0.55213 -0.54484 -0.52890 -0.52706 -0.52228 -0.51402 -0.50973 -0.49771 -0.48855 -0.48383 -0.47954 -0.47266 -0.46071 -0.45624 -0.44912 -0.44425 -0.43559 -0.43357 -0.43133 -0.42993 -0.42636 -0.42559 -0.42276 -0.41442 -0.41286 -0.40684 -0.40139 -0.40076 -0.39280 -0.38967 -0.38287 -0.38118 -0.37751 -0.37532 -0.37014 -0.36858 -0.36285 -0.35356 -0.34578 -0.33728 -0.33440 -0.32632 -0.31157 -0.30971 -0.30396 -0.30350 -0.29911 -0.29265 -0.28158 -0.27680 -0.25868 -0.25668 -0.25321 -0.25149 -0.24264 -0.23722 -0.23288 -0.23143 -0.22795 -0.22413 -0.21825 -0.21783 -0.21594 -0.20930 -0.03582 -0.02722 -0.02303 -0.01504 -0.01340 0.01476 0.02149 0.02976 0.04172 0.05550 0.06530 0.06679 0.07133 0.07732 0.09007 0.10338 0.10921 0.11514 0.11790 0.12480 0.12580 0.12963 0.13100 0.13613 0.14052 0.15074 0.15380 0.15570 0.15703 0.16399 0.16573 0.16846 0.17502 0.18104 0.19112 0.20027 0.20339 0.20922 0.22064 0.22521 0.22856 0.23827 0.25709 0.25907 0.26303 0.27929 0.27997 0.28434 0.29635 0.30418 0.31013 0.31442 0.32601 0.32892 0.34451 0.34813 0.34973 0.35734 0.36077 0.36335 0.37280 0.37477 0.37848 0.38046 0.38455 0.38757 0.39248 0.39554 0.39900 0.40427 0.41222 0.41422 0.42032 0.44211 0.45607 0.47528 0.48286 0.48467 0.49717 0.50238 0.50670 0.50960 0.51543 0.52168 0.52501 0.53141 0.53866 0.54435 0.55013 0.55542 0.56104 0.56610 0.57511 0.58207 0.58246 0.58746 0.59165 0.59670 0.60144 0.60474 0.60891 0.61222 0.61507 0.62037 0.62978 0.63277 0.63541 0.63726 0.64648 0.64926 0.65148 0.66052 0.66706 0.67391 0.67934 0.69057 0.69194 0.69578 0.70510 0.71110 0.72376 0.72628 0.72845 0.73502 0.74468 0.75040 0.75552 0.75691 0.76217 0.76401 0.76652 0.76835 0.77257 0.77811 0.78208 0.79128 0.79731 0.80397 0.80669 0.81613 0.81755 0.82117 0.82565 0.83246 0.83391 0.84565 0.84588 0.84731 0.85243 0.85534 0.86020 0.86949 0.87333 0.87660 0.88237 0.88796 0.89569 0.90118 0.90446 0.90737 0.91188 0.91740 0.92107 0.92225 0.92449 0.92720 0.93544 0.93864 0.94311 0.95162 0.95705 0.96083 0.96644 0.97523 0.97999 0.98765 0.99682 0.99880 1.00002 1.00270 1.00714 1.01612 1.02109 1.02607 1.02830 1.03420 1.04359 1.04563 1.05022 1.05133 1.06071 1.07881 1.08254 1.09124 1.09530 1.10942 1.11278 1.11595 1.12709 1.13091 1.13476 1.14897 1.15552 1.16953 1.17367 1.17943 1.19021 1.20573 1.20949 1.22284 1.22729 1.23260 1.24381 1.25223 1.26367 1.27105 1.28422 1.29287 1.29808 1.30749 1.31252 1.32609 1.32799 1.34660 1.34769 1.35574 1.37377 1.38504 1.38797 1.40213 1.40997 1.41234 1.41776 1.42743 1.42808 1.43615 1.44460 1.46366 1.46493 1.47553 1.48783 1.49532 1.50076 1.51642 1.52601 1.53514 1.54088 1.54731 1.56974 1.58321 1.58566 1.60385 1.60829 1.61600 1.62630 1.64167 1.67214 1.68268 1.68818 1.69216 1.71459 1.72047 1.72673 1.72914 1.73339 1.74642 1.74665 1.74985 1.75881 1.76230 1.77156 1.77912 1.78750 1.79029 1.80090 1.80440 1.81026 1.82904 1.83514 1.84248 1.84921 1.85078 1.85559 1.86236 1.86351 1.86896 1.87117 1.88527 1.89228 1.89702 1.90389 1.90696 1.91432 1.91957 1.92526 1.93855 1.94044 1.94104 1.94586 1.94805 1.95012 1.95968 1.97608 1.98199 1.99372 1.99633 1.99839 2.00828 2.01216 2.01766 2.03220 2.04281 2.04844 2.05466 2.05485 2.06742 2.07062 2.07515 2.08040 2.08082 2.08603 2.08822 2.09606 2.10836 2.11126 2.12234 2.13293 2.13937 2.14198 2.14827 2.15894 2.16278 2.18502 2.19496 2.20252 2.20661 2.21930 2.22074 2.23077 2.24900 2.26549 2.27529 2.28219 2.29725 2.30405 2.31951 2.32087 2.32260 2.32665 2.33116 2.33643 2.33942 2.34880 2.37317 2.39295 2.39964 2.40523 2.41504 2.41664 2.42876 2.43210 2.43957 2.46974 2.47534 2.49401 2.49778 2.50891 2.51577 2.51812 2.54037 2.54563 2.54637 2.55343 2.56504 2.57267 2.58663 2.59019 2.59927 2.60938 2.61284 2.61614 2.61982 2.62636 2.62701 2.63606 2.66237 2.67184 2.67574 2.67701 2.69142 2.70705 2.70824 2.72076 2.72204 2.74732 2.75132 2.75745 2.77085 2.79151 2.79336 2.81351 2.81886 2.83111 2.83287 2.85398 2.85551 2.87101 2.88007 2.88697 2.89559 2.90930 2.92029 2.93524 2.93966 2.94693 2.96400 2.96619 2.98404 3.00310 3.01857 3.03185 3.04604 3.06075 3.07200 3.08822 3.11357 3.13173 3.13467 3.15155 3.20357 3.21335 3.23077 3.24063 3.27211 3.31042 3.33898 3.35580 3.37286 3.40009 3.41524 3.41882 3.43745 3.46060 3.47739 3.48505 3.50738 3.52136 3.63573 3.69905 3.87861 3.90071 3.92821 3.93643 3.95281 3.97148 3.99450 4.01978 4.02564 4.11605 4.12325 4.14335 4.15095 4.17431 4.21299 4.23561 4.25813 4.28059 4.30313 4.31830 4.39617 4.42581 4.46755 4.48900 4.49789 4.50163 4.51252 4.51809 4.53586 4.59209 4.64758 4.70915 4.74339 4.97332 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 S S S S O O O O O O O O N N N N N N N 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 0.081319 0.170364 0.235967 0.226336 -0.493876 -0.514602 -0.628149 -0.542526 -0.621417 -0.640639 -0.606463 -0.627482 -0.495558 -0.560897 -0.296264 -0.379344 -0.089689 -0.130925 -0.625250 0.308078 -0.050783 0.596018 0.225050 0.051879 -0.406830 0.656530 -0.374160 0.486667 -0.101141 -0.507526 -0.296978 0.311766 -0.031993 0.529859 0.551168 -0.189420 0.307750 0.272190 0.294981 0.171037 0.166483 0.165233 0.169664 0.162830 0.129029 0.122520 0.134340 0.178109 0.168975 0.170284 0.167483 -2.00000 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 S O O O O O O O O N N N N N N N C C C C C C C C C C C C C C C C C 0.081319 0.170364 0.235967 0.226336 -0.493876 -0.514602 -0.628149 -0.542526 -0.621417 -0.640639 -0.606463 -0.627482 -0.495558 -0.253147 -0.296264 -0.379344 -0.089689 -0.130925 -0.058078 0.308078 0.120255 0.596018 0.225050 0.051879 -0.075114 0.656530 -0.041666 0.486667 0.284749 -0.329417 -0.296978 0.311766 -0.031993 0.529859 0.551168 0.317321 -2.00000 569.357 -15.023 396.055 -13.575 41.945 353.813 615.724 -14.886 503.276 -19.998 56.514 441.770 -2.8016 -0.0017 -0.0016 0.0006 1.3730 5.3924 8.0831 14.2961 18.7515 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.5495 14.1164 18.7250 25.5234 27.3095 31.9290 38.4142 55.0111 61.4877 78.7045 82.2787 86.9478 87.3308 96.5984 100.5783 103.2170 109.5541 118.5933 123.4288 126.4945 143.7653 157.7265 160.8043 178.4429 191.5535 197.9723 205.5561 212.8681 225.8630 235.8229 245.1849 265.9901 268.1266 283.4298 295.4648 327.0665 341.5498 342.5617 349.8095 356.1323 363.8894 368.3167 405.4719 409.3013 422.7058 444.3397 446.2955 470.9276 485.4938 495.0656 508.2676 514.8519 517.0034 574.9963 598.3927 613.8645 626.3700 649.8774 663.6975 693.9726 700.7618 710.8647 717.3226 726.8084 732.3112 745.2017 754.1768 761.0456 779.7267 783.5244 793.6617 795.1840 802.3595 807.5060 818.5623 874.8543 883.8135 899.0314 912.3051 923.3784 958.2614 996.5855 1011.7848 1034.5593 1044.2178 1051.2598 1102.3215 1106.3837 1108.4409 1112.1714 1136.1677 1140.3991 1151.6652 1168.3663 1176.9139 1183.4661 1184.7557 1192.2397 1203.0990 1206.0524 1224.1293 1251.6358 1264.9437 1277.8328 1292.8084 1307.9869 1321.8913 1336.4548 1338.1724 1353.8787 1374.9831 1387.6333 1397.3860 1432.5283 1435.3896 1460.3508 1463.2059 1480.5007 1480.8053 1489.0462 1492.5071 1509.9348 1514.1845 1524.3450 1552.4163 1592.3749 1659.2705 1670.9049 1705.5677 1712.5576 1754.0310 1828.6679 3042.0720 3042.9668 3076.4484 3103.2795 3114.8085 3116.3164 3119.1151 3129.8638 3153.2298 3160.1107 3191.7161 3197.5666 3341.8857 3621.0571 3686.1505 9.3431 9.1979 10.2061 7.6599 6.4743 7.2693 9.4632 9.5331 6.6842 5.5405 12.3682 4.7673 2.2927 2.2422 6.7107 5.2730 10.9369 8.5856 7.8596 2.8790 4.6208 7.0003 2.9139 9.2064 2.4657 6.8400 5.2882 4.8739 5.2974 5.4174 7.7366 9.5524 8.8732 10.3845 7.4249 6.1814 6.5167 1.4414 5.4275 7.1183 6.2697 3.6873 7.9586 8.3072 8.7508 10.8532 5.8616 7.0554 1.3071 6.0499 5.3569 12.4375 12.3398 6.2892 8.6682 4.9928 3.9733 7.1365 6.1498 11.0091 8.1152 5.2941 4.3852 10.4309 5.3987 6.8374 6.6183 10.3423 2.3344 6.6627 2.2472 9.2724 5.5627 7.3474 6.8118 2.1342 3.4742 2.2005 10.8436 7.8722 5.7132 4.1204 5.1514 7.2939 6.7537 4.2543 4.7123 1.2964 11.6169 3.7203 3.2565 2.0513 1.3140 5.1232 1.4946 2.0968 2.7648 1.7438 1.6389 1.4775 1.6235 1.2900 4.1475 1.2414 1.3222 1.9222 3.2617 1.6869 11.0704 4.4620 8.2921 3.5377 7.3410 4.9048 2.3170 1.1540 1.0932 1.1562 1.3335 1.3439 1.0487 1.1823 1.1247 1.5619 1.9868 9.5240 4.2747 8.4679 9.8886 12.1582 9.6367 12.6869 1.0645 1.0332 1.0331 1.0980 1.0621 1.1054 1.0866 1.0878 1.1069 1.1041 1.1045 1.1057 1.0644 1.0786 1.0902 0.0002 0.0011 0.0021 0.0029 0.0028 0.0044 0.0082 0.0170 0.0149 0.0202 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