23-Nov-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 153 153 C1[X(C24H21N2O6)] C1[X(C24H21N2O6)] 412.2665999999998 -1 1 AuxInfo=1/0/N:1;3;5;7;9;10;12;13;17;19;23;24;25;26;29;32;39;41;43;45;47;48;50;51;11;49;14;15;16;18;52;53;2;4;6;8;20;21;22;27;28;30;31;33;34;35;36;37;38;40;42;44;46/rA:53nC0H0C0H0C0H0C0H0C0C0N0C0C0O0O0O0C0O0C0H0H0H0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0H0C0H0C0H0C0H0C0C0N0C0C0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3849,-2.564,1.2611;2.4459,-2.6237,2.3423;3.4976,-2.8312,.4555;4.4388,-3.1039,.9212;3.4189,-2.7519,-.935;4.2998,-2.9648,-1.5314;2.2244,-2.4012,-1.5742;2.1622,-2.3363,-2.655;1.13,-2.1412,-.7711;1.2083,-2.222,.6216;-.9258,-1.6609,.0728;-.253,-1.744,-1.151;-.1213,-1.8803,1.1963;-.7481,-1.5309,-2.2337;-.4922,-1.7968,2.3445;-2.2363,-1.3132,.1668;-2.4415,.0626,.256;-1.5179,.8292,.2428;-4.4289,-.2882,1.6738;-4.3577,-1.378,1.6297;-3.8492,.0646,2.533;-5.4747,-.0265,1.8474;-3.9235,.3614,.3695;-4.1021,1.893,.3997;-4.6398,-.2292,-.8741;-5.57,2.3177,.3068;-3.5581,2.3243,-.4487;-3.6456,2.2959,1.31;-6.1056,.2042,-.9577;-4.1159,.1163,-1.7752;-4.5698,-1.321,-.8573;-6.2442,1.7268,-.9324;-5.6199,3.4115,.2818;-6.1145,2.0023,1.2054;-6.5414,-.2039,-1.8759;-6.6703,-.2301,-.1233;-7.3016,2.0116,-.9621;-5.774,2.1457,-1.8328;4.0834,.2063,1.0307;4.158,.2116,1.958;5.163,-.0899,.242;5.98,-.2849,.6386;5.0542,-.1031,-1.13;5.7993,-.3097,-1.6474;3.8633,.1852,-1.7422;3.7894,.174,-2.6697;2.7728,.4936,-.9488;2.8726,.4973,.4127;.7131,1.0385,-.0767;1.3696,.8035,-1.3735;1.5589,.803,1.0374;.8709,.8456,-2.528;1.255,.8732,2.2565; g16 /ichec/packages/gaussian/16c01/l1.exe "/scratch/local/Gau-15883.inp" -scrdir="/scratch/local/" chk=EDA-upPhtl_EEisomer-NEW_eq.chk nprocshared=40 mem=100GB #p opt freq wb97xd/gen scrf=(smd,solvent=dimethylsulfoxide) int=ultraf 1/18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=7,11=2,25=1,30=1,70=32201,71=1,72=21,74=-58,75=-5/1,2,3 4//1 5/5=2,38=5,53=21/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=6/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=7,6=1,11=2,25=1,30=1,70=32205,71=1,72=21,74=-58,75=-5,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=21/2 7//1,2,3,16 1/18=20,19=15,26=6/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 AWUYEX 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 12 1 12 1 12 1 12 1 12 12 14 12 12 16 16 16 12 16 12 1 1 1 12 12 12 12 1 1 12 1 1 12 1 1 1 1 1 1 12 1 12 1 12 1 12 1 12 12 14 12 12 16 16 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 15.9949146 15.9949146 0 1 0 1 0 1 0 1 0 0 2 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 1 1 0 1 1 0 1 1 1 1 1 1 0 1 0 1 0 1 0 1 0 0 2 0 0 0 0 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /ichec/packages/gaussian/16c01/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 1 3 3 5 5 7 7 9 9 10 11 11 11 12 13 16 17 17 18 19 19 19 19 23 23 24 24 24 25 25 25 26 26 26 29 29 29 32 32 39 39 39 41 41 43 43 45 45 47 47 48 49 49 50 51 2 3 10 4 5 6 7 8 9 10 12 13 12 13 16 14 15 17 18 23 49 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 32 35 36 37 38 40 41 48 42 43 44 45 46 47 48 50 51 50 51 52 53 1.0846 1.3995 1.3821 1.0849 1.3949 1.0849 1.3994 1.0846 1.3821 1.3973 1.4882 1.4883 1.399 1.3991 1.3592 1.2095 1.2095 1.3939 1.2003 1.5161 2.2634 1.093 1.0949 1.0919 1.5423 1.5423 1.5519 1.5309 1.0963 1.0952 1.5309 1.0981 1.0941 1.5295 1.0952 1.097 1.5291 1.0952 1.0971 1.0954 1.0987 0.9303 1.3694 1.3902 0.9289 1.3764 0.9304 1.3697 0.9305 1.3834 1.3651 1.4984 1.4865 1.4724 1.4184 1.2584 1.2584 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A95 A96 A97 A98 A99 A100 A101 2 2 3 1 1 4 3 3 6 5 5 8 7 7 10 1 1 9 12 12 13 9 9 11 10 10 11 11 16 16 18 17 20 20 20 21 21 22 17 17 17 19 19 24 23 23 23 26 26 27 23 23 23 29 29 30 24 24 24 32 32 33 25 25 25 32 32 35 26 26 26 29 29 37 40 40 41 39 39 42 41 41 44 43 43 46 45 45 48 39 39 47 18 18 50 47 47 49 48 48 49 1 1 1 3 3 3 5 5 5 7 7 7 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 16 17 17 17 18 19 19 19 19 19 19 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 39 39 39 41 41 41 43 43 43 45 45 45 47 47 47 48 48 48 49 49 49 50 50 50 51 51 51 3 10 10 4 5 5 6 7 7 8 9 9 10 12 12 9 13 13 13 16 16 11 14 14 11 15 15 17 18 23 23 49 21 22 23 22 23 23 19 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 32 35 36 35 36 36 29 37 38 37 38 38 41 48 48 42 43 43 44 45 45 46 47 47 48 50 50 47 51 51 50 51 51 49 52 52 49 53 53 121.2419 121.5147 117.2434 119.3818 121.2024 119.4157 119.4034 121.1799 119.4167 121.2764 117.236 121.4876 121.592 129.6249 108.782 121.5459 129.6982 108.7542 114.6219 122.6457 122.6115 103.8542 130.9952 125.1504 103.8645 131.0212 125.114 113.5074 121.0926 110.0683 128.8383 144.9834 108.5658 107.9254 111.3747 107.7661 110.7597 110.3279 107.5003 108.0817 108.4311 111.3269 111.4786 109.8897 112.6663 108.5472 109.4771 108.6414 110.3686 106.9568 112.2068 108.5219 109.7526 108.8384 110.1535 107.2218 111.3871 108.7889 110.2663 110.3184 109.5035 106.4549 111.5803 108.7415 109.8309 110.4141 109.5641 106.5808 110.9841 110.3015 109.1466 110.2395 109.1061 106.9635 120.8018 120.7843 118.4138 119.5306 120.9224 119.547 119.5503 120.8146 119.6351 120.7992 118.4172 120.7836 120.9963 128.4402 110.5216 120.4307 128.7512 110.798 123.3021 117.4854 113.5408 101.5921 129.6512 128.7551 103.3575 129.2004 127.4228 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 2 2 10 10 2 2 3 3 1 1 4 4 3 3 6 6 5 5 8 8 7 7 12 12 7 7 10 10 1 1 9 9 13 13 16 16 12 12 16 16 12 13 11 11 16 23 16 16 16 18 18 18 17 17 20 20 20 21 21 21 22 22 22 17 17 17 19 19 19 25 25 25 17 17 17 19 19 19 24 24 24 23 23 23 27 27 27 28 28 28 23 23 23 30 30 30 31 31 31 24 24 24 33 33 33 34 34 34 25 25 25 35 35 35 36 36 36 40 40 48 48 40 40 41 41 39 39 42 42 41 41 44 44 43 43 46 46 45 45 50 50 45 45 48 48 39 39 47 47 18 18 51 51 18 18 50 50 1 1 1 1 1 1 1 1 3 3 3 3 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 16 16 17 17 17 17 17 17 17 17 18 18 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 39 39 39 39 39 39 39 39 41 41 41 41 43 43 43 43 45 45 45 45 47 47 47 47 47 47 47 47 48 48 48 48 49 49 49 49 49 49 49 49 3 3 3 3 10 10 10 10 5 5 5 5 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 16 16 17 17 18 18 23 23 23 23 23 23 49 49 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 41 41 41 41 48 48 48 48 43 43 43 43 45 45 45 45 47 47 47 47 48 48 48 48 50 50 50 50 51 51 51 51 50 50 50 50 51 51 51 51 4 5 4 5 9 13 9 13 6 7 6 7 8 9 8 9 10 12 10 12 1 13 1 13 11 14 11 14 11 15 11 15 9 14 9 14 10 15 10 15 17 17 18 23 49 49 19 24 25 19 24 25 50 51 17 24 25 17 24 25 17 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 32 35 36 32 35 36 32 35 36 29 37 38 29 37 38 29 37 38 26 37 38 26 37 38 26 37 38 42 43 42 43 47 51 47 51 44 45 44 45 46 47 46 47 48 50 48 50 39 51 39 51 49 52 49 52 49 53 49 53 47 52 47 52 48 53 48 53 0.0431 -179.8867 -179.9476 0.1226 179.818 0.3424 -0.1913 -179.6669 179.9801 0.05 0.0504 -179.8798 179.8204 -0.153 -0.1097 179.9168 0.0854 179.658 -179.888 -0.3155 0.0896 179.6635 -179.5626 0.0113 178.339 -1.4663 -2.0456 178.1491 -178.4444 1.3565 2.0275 -178.1716 3.5749 -176.6048 179.6705 -0.5093 -3.5688 176.6148 -179.6659 0.5178 -87.7837 88.002 0.2129 -179.4993 8.6536 -171.6934 62.2877 -177.441 -58.3602 -117.396 2.8753 121.9562 65.5048 -86.1909 -65.1816 176.6242 53.5242 55.7496 -62.4446 174.4555 174.9863 56.7921 -66.3078 171.6053 51.2413 -65.1796 -70.5511 169.0849 52.664 53.4534 -66.9106 176.6685 -171.2945 -50.9905 65.8859 70.5572 -169.1388 -52.2624 -53.359 66.945 -176.1786 -55.3104 -177.1232 66.4809 64.9994 -56.8134 -173.2093 -178.0273 60.1599 -56.236 55.3585 177.384 -66.3397 -64.7617 57.2638 173.5401 177.9514 -60.0231 56.2532 55.4749 177.951 -64.8073 176.3966 -61.1273 56.1143 -66.7577 55.7184 172.9601 -55.7481 -178.2602 64.5582 -176.8044 60.6835 -56.4981 66.1043 -56.4078 -173.5894 -0.2192 179.7715 179.8626 -0.1466 179.6903 -2.1011 -0.3916 177.8171 -179.7924 0.2516 0.1984 -179.7577 -179.8317 0.1779 0.2123 -179.7781 -0.7201 -178.1339 179.2895 1.8757 0.8354 -177.6703 178.6727 0.1671 180.0 0.4423 2.367 -177.1907 178.9134 0.4423 -2.7388 178.7901 -156.9839 22.5794 -4.2949 175.2684 158.8142 -22.6776 4.4258 -177.0661 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 585 RedAO= T EigKep= 1.68D-04 NBF= 585 NBsUse= 585 1.00D-06 EigRej= -1.00D+00 NBFU= 585 Berny optimization. local minimum Step number 37 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 3 4 0.06056971 0.00497159 0.00000784 0.00000000 0.00092298 0.00001270 0.00001260 0.00001260 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 R57 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 A95 A96 A97 A98 A99 A100 A101 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 2.04945 2.64123 2.61387 2.04993 2.63635 2.04975 2.64212 2.04908 2.61409 2.64686 2.81128 2.81043 2.65963 2.65449 2.58317 2.28511 2.28660 2.63835 2.26739 2.86333 7.71199 2.06537 2.06880 2.06384 2.91383 2.91439 2.93323 2.89359 2.07134 2.06973 2.89297 2.07483 2.06735 2.89032 2.06971 2.07266 2.89027 2.06997 2.07339 2.07015 2.07615 2.04800 2.64639 2.61611 2.04819 2.64075 2.04864 2.64600 2.04822 2.61410 2.61825 2.85301 2.85799 2.58215 2.58330 2.33214 2.33045 2.11509 2.12180 2.04618 2.08353 2.11518 2.08447 2.08361 2.11732 2.08226 2.11323 2.04678 2.12308 2.11834 2.26665 1.89817 2.12230 2.26247 1.89811 1.98850 2.12450 2.11824 1.81728 2.29062 2.17496 1.81811 2.28547 2.17952 1.99008 2.11378 1.91480 2.25457 2.40092 1.89500 1.88354 1.94275 1.88018 1.93174 1.92872 1.88371 1.88534 1.88387 1.94533 1.94514 1.91809 1.96679 1.89331 1.91150 1.89513 1.92725 1.86678 1.95711 1.89587 1.91270 1.89924 1.92494 1.87172 1.94419 1.90014 1.92496 1.92474 1.91065 1.85719 1.94685 1.89798 1.91747 1.92604 1.91448 1.85893 1.93972 1.92322 1.90533 1.92409 1.90287 1.86697 2.11240 2.12220 2.04858 2.08888 2.11212 2.08216 2.08325 2.11061 2.08932 2.11449 2.04789 2.12076 2.12581 2.31113 1.84600 2.12131 2.31051 1.85137 2.26808 1.86415 1.88948 1.92115 2.16523 2.19672 1.91556 2.16096 2.20661 -0.00477 3.14082 -3.13052 0.01507 3.13383 -0.03733 -0.02368 3.08835 -3.13847 0.00509 0.00713 -3.13251 3.13951 -0.01662 -0.00013 3.12693 0.00811 -3.12510 3.13508 0.00187 0.01242 -3.10512 -3.13596 0.02968 -3.12329 0.04512 0.02585 -3.08892 3.09489 -0.06079 -0.07330 3.05420 -0.07755 3.03955 -2.88253 0.23457 0.09479 -3.03383 2.90112 -0.22750 -1.69960 1.80337 -0.00308 -3.13598 0.16910 -2.98305 1.03596 3.14149 -1.06851 -2.09603 0.00950 2.08268 0.91052 -1.40800 -1.15895 3.05669 0.90670 0.95023 -1.11732 3.01587 3.03157 0.96402 -1.18598 2.98559 0.88669 -1.14503 -1.23102 2.95326 0.92155 0.93432 -1.16458 3.08689 -2.98707 -0.88739 1.15234 1.23056 -2.95294 -0.91321 -0.93489 1.16479 -3.07866 -0.96169 -3.08791 1.16367 1.13616 -0.99006 -3.02166 -3.10548 1.05149 -0.98011 0.96728 3.09538 -1.15955 -1.13044 0.99766 3.02591 3.10411 -1.05097 0.97728 0.96368 3.10186 -1.13584 3.07557 -1.06943 0.97606 -1.16996 0.96822 3.01371 -0.97118 -3.10886 1.12978 -3.08300 1.06251 -0.98203 1.15738 -0.98030 -3.02484 -0.00430 -3.13899 3.13864 0.00395 -3.13494 0.00518 0.00530 -3.13777 3.13702 -0.00782 0.00231 3.14065 -3.12983 0.00227 0.00850 3.14060 0.00702 -3.10719 3.13908 0.02487 -0.01109 3.13164 3.10950 -0.03096 -3.11800 0.03739 0.04778 -3.08002 -3.13371 0.01729 0.00658 -3.12561 -2.35362 0.77387 -0.04381 3.08368 2.53206 -0.61924 0.02388 -3.12742 0.00003 0.00112 -0.00111 -0.00017 -0.00107 -0.00006 0.00063 0.00004 -0.00102 -0.00270 -0.00072 -0.00037 -0.00393 -0.00350 -0.00492 -0.00048 -0.00070 -0.00171 -0.00036 0.00097 0.00028 -0.00005 0.00011 -0.00018 -0.00029 -0.00003 0.00019 -0.00011 0.00003 0.00001 -0.00005 0.00008 0.00009 0.00007 0.00001 0.00017 -0.00023 -0.00005 -0.00001 0.00000 0.00002 0.00141 -0.00061 -0.00073 0.00144 -0.00045 0.00128 -0.00039 0.00136 0.00034 0.00092 0.00076 -0.00037 0.00166 0.00070 0.00053 0.00156 0.00019 -0.00040 0.00021 0.00031 -0.00029 -0.00001 0.00024 -0.00069 0.00046 0.00026 0.00014 -0.00041 0.00071 -0.00058 -0.00014 -0.00008 0.00011 -0.00004 0.00184 -0.00127 -0.00101 -0.00065 -0.00066 0.00130 -0.00094 0.00007 0.00086 0.00967 0.00940 -0.00414 -0.00526 0.01019 -0.00015 0.00009 0.00026 0.00013 0.00014 -0.00046 -0.00029 0.00020 0.00032 -0.00012 0.00006 -0.00016 -0.00002 0.00008 -0.00008 0.00006 -0.00001 -0.00002 0.00012 -0.00010 0.00010 0.00008 -0.00022 0.00002 0.00018 -0.00013 -0.00007 -0.00005 0.00000 0.00006 0.00009 0.00002 -0.00003 -0.00007 -0.00008 0.00007 -0.00019 0.00019 -0.00002 -0.00003 0.00011 -0.00005 -0.00004 -0.00007 0.00011 -0.00011 0.00005 0.00007 -0.00010 0.00023 -0.00013 -0.00018 0.00009 0.00009 -0.00073 -0.00033 0.00107 0.00026 -0.00003 -0.00023 0.00065 -0.00036 0.00091 -0.00165 -0.00055 0.00221 -0.00006 0.00049 -0.00044 -0.00000 0.00008 -0.00014 -0.00005 0.00009 -0.00018 0.00024 -0.00004 -0.00014 -0.00007 -0.00006 0.00001 0.00010 0.00000 0.00017 0.00007 0.00019 0.00093 0.00010 0.00084 -0.00032 -0.00010 -0.00092 -0.00070 -0.00044 -0.00018 0.00023 0.00048 0.00115 -0.00006 0.00090 -0.00031 0.00025 -0.00003 0.00176 0.00149 -0.00067 0.00045 -0.00224 -0.00112 -0.00053 0.00057 0.00012 -0.00023 -0.00066 -0.00020 0.00045 0.00025 0.00035 -0.00004 -0.00024 -0.00014 0.00008 -0.00179 -0.00006 -0.00006 0.00019 0.00001 0.00002 0.00026 -0.00004 -0.00003 0.00021 0.00032 0.00021 0.00023 0.00002 -0.00009 -0.00007 -0.00009 -0.00021 -0.00018 -0.00023 -0.00013 -0.00011 -0.00012 -0.00002 0.00000 0.00010 0.00021 0.00023 -0.00015 -0.00011 -0.00007 -0.00003 0.00001 0.00005 -0.00002 0.00002 0.00006 0.00002 0.00001 0.00009 0.00002 0.00000 0.00009 0.00008 0.00006 0.00014 0.00006 0.00002 0.00006 -0.00003 -0.00006 -0.00002 0.00002 -0.00001 0.00002 0.00008 -0.00001 0.00000 0.00005 -0.00004 -0.00003 0.00005 -0.00004 -0.00003 -0.00001 -0.00020 0.00017 -0.00002 0.00002 -0.00001 -0.00017 -0.00020 0.00004 0.00016 -0.00015 -0.00003 -0.00024 -0.00012 -0.00012 0.00000 -0.00007 -0.00045 0.00005 -0.00033 0.00022 0.00024 0.00049 0.00052 -0.00045 -0.00103 -0.00076 -0.00134 -0.00019 0.00015 -0.00021 0.00012 -0.00083 -0.00026 0.00063 0.00120 0.00121 0.00086 -0.00025 -0.00059 0.00020 0.00277 -0.00214 -0.00039 -0.00180 -0.00025 0.00231 0.00034 -0.00254 -0.00476 0.00105 0.00039 -0.01351 -0.00619 -0.00855 0.00061 -0.00113 -0.00944 -0.00032 0.00422 0.02592 0.00016 0.00030 -0.00043 0.00043 -0.00024 -0.00106 -0.00051 0.00038 -0.00019 0.00002 0.00037 0.00022 0.00019 0.00005 0.00040 -0.00035 -0.00019 -0.00003 -0.00002 0.00011 0.00444 -0.00077 -0.00148 0.00440 -0.00133 0.00391 -0.00040 0.00420 0.00067 0.00252 0.00429 -0.00187 0.00142 0.00142 0.00002 0.00146 0.00120 -0.00170 0.00057 0.00067 -0.00013 -0.00054 0.00011 -0.00185 0.00173 0.00306 -0.00004 -0.00295 0.00254 -0.00313 0.00035 -0.00092 0.00143 -0.00048 0.00784 0.00435 0.00336 -0.00268 -0.00445 0.00732 -0.00298 0.00184 0.00110 -0.00021 0.00550 0.00241 -0.00790 0.03836 -0.00041 -0.00048 0.00087 0.00071 0.00065 -0.00137 -0.00728 0.00124 0.00892 -0.00190 0.00063 -0.00133 -0.00016 0.00062 -0.00021 0.00076 -0.00066 -0.00033 0.00191 -0.00206 0.00302 0.00043 -0.00275 -0.00067 -0.00020 -0.00089 -0.00058 0.00062 0.00037 0.00072 0.00090 -0.00025 -0.00016 0.00085 -0.00218 0.00085 -0.00241 0.00198 -0.00054 -0.00001 0.00121 -0.00015 0.00039 -0.00092 0.00052 -0.00042 -0.00084 0.00128 0.00038 0.00090 -0.00128 -0.00218 0.00120 0.00099 -0.00327 -0.00041 0.00379 0.00154 -0.00021 -0.00141 -0.04219 0.03643 0.00441 -0.00575 -0.00214 0.00795 0.00001 0.00344 -0.00342 0.00172 0.00282 -0.00463 -0.00354 0.00422 0.00593 0.01061 0.01233 -0.00818 -0.00505 -0.00709 -0.00396 -0.00110 0.00646 0.00203 0.00959 0.00060 0.01865 0.00822 0.02627 -0.00940 -0.01082 -0.02409 -0.02551 -0.00743 -0.01755 0.00881 -0.00132 0.03048 0.02764 0.03201 0.02917 0.01240 0.02153 -0.04256 -0.03343 -0.02720 -0.02459 0.02771 0.03031 -0.00906 -0.06877 0.02933 0.02639 -0.08458 -0.08096 0.05072 0.04503 0.04908 0.04741 0.04172 0.04578 0.08857 0.08028 0.02535 0.02942 0.03206 0.02587 0.02994 0.03258 0.02629 0.03036 0.03301 0.01111 0.00983 0.01000 0.00190 0.00062 0.00078 0.00042 -0.00086 -0.00069 -0.00334 -0.00299 -0.00329 -0.00036 -0.00001 -0.00031 0.00259 0.00294 0.00264 -0.00468 -0.00472 -0.00474 -0.00348 -0.00352 -0.00354 -0.00381 -0.00385 -0.00387 -0.00167 -0.00019 0.00060 -0.00058 0.00090 0.00168 0.00156 0.00304 0.00383 0.00315 0.00287 0.00351 0.00231 0.00203 0.00267 0.00376 0.00347 0.00412 0.00039 -0.00047 -0.00100 -0.00048 -0.00135 -0.00187 -0.00071 -0.00158 -0.00211 0.00006 -0.00820 0.00520 -0.00306 -0.00064 -0.01440 -0.00580 -0.01956 0.00584 0.00778 -0.00239 -0.00045 -0.00517 -0.00346 -0.00322 -0.00151 -0.00542 -0.01305 -0.00371 -0.01134 0.01032 0.02089 0.01614 0.02672 -0.03614 -0.05405 -0.04282 -0.06073 0.00810 0.00415 -0.00409 -0.00803 0.02095 0.03932 0.04042 0.05878 -0.04379 -0.03970 -0.02322 -0.01913 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00020 0.00277 -0.00214 -0.00039 -0.00180 -0.00025 0.00230 0.00034 -0.00254 -0.00474 0.00105 0.00040 -0.01353 -0.00620 -0.00855 0.00061 -0.00113 -0.00944 -0.00032 0.00422 0.02592 0.00016 0.00030 -0.00043 0.00043 -0.00024 -0.00106 -0.00051 0.00038 -0.00019 0.00002 0.00037 0.00022 0.00019 0.00005 0.00040 -0.00035 -0.00019 -0.00003 -0.00002 0.00011 0.00444 -0.00077 -0.00148 0.00440 -0.00133 0.00391 -0.00040 0.00420 0.00067 0.00251 0.00429 -0.00188 0.00143 0.00142 0.00002 0.00146 0.00120 -0.00171 0.00058 0.00067 -0.00013 -0.00054 0.00011 -0.00185 0.00173 0.00306 -0.00004 -0.00295 0.00254 -0.00313 0.00038 -0.00093 0.00141 -0.00045 0.00790 0.00445 0.00345 -0.00270 -0.00444 0.00733 -0.00298 0.00184 0.00110 -0.00021 0.00550 0.00241 -0.00790 0.03836 -0.00041 -0.00048 0.00087 0.00071 0.00066 -0.00137 -0.00728 0.00125 0.00891 -0.00190 0.00063 -0.00133 -0.00016 0.00062 -0.00021 0.00076 -0.00066 -0.00033 0.00191 -0.00206 0.00302 0.00043 -0.00275 -0.00067 -0.00019 -0.00089 -0.00058 0.00062 0.00037 0.00072 0.00090 -0.00025 -0.00016 0.00085 -0.00218 0.00085 -0.00240 0.00198 -0.00054 -0.00001 0.00121 -0.00015 0.00039 -0.00092 0.00052 -0.00042 -0.00084 0.00128 0.00038 0.00090 -0.00127 -0.00219 0.00121 0.00099 -0.00328 -0.00043 0.00382 0.00154 -0.00022 -0.00139 -0.04219 0.03637 0.00442 -0.00568 -0.00217 0.00793 0.00004 0.00342 -0.00343 0.00172 0.00282 -0.00463 -0.00354 0.00421 0.00593 0.01061 0.01233 -0.00818 -0.00505 -0.00709 -0.00396 -0.00110 0.00645 0.00203 0.00959 0.00060 0.01864 0.00823 0.02627 -0.00940 -0.01083 -0.02408 -0.02551 -0.00744 -0.01756 0.00880 -0.00133 0.03049 0.02764 0.03202 0.02918 0.01239 0.02151 -0.04255 -0.03343 -0.02719 -0.02458 0.02771 0.03031 -0.00907 -0.06876 0.02933 0.02639 -0.08458 -0.08096 0.05072 0.04503 0.04908 0.04741 0.04172 0.04578 0.08862 0.08023 0.02535 0.02942 0.03206 0.02587 0.02994 0.03258 0.02629 0.03036 0.03301 0.01111 0.00983 0.01000 0.00190 0.00062 0.00079 0.00042 -0.00086 -0.00069 -0.00335 -0.00299 -0.00329 -0.00036 -0.00001 -0.00031 0.00259 0.00294 0.00264 -0.00468 -0.00472 -0.00474 -0.00348 -0.00352 -0.00354 -0.00380 -0.00385 -0.00387 -0.00167 -0.00019 0.00060 -0.00058 0.00090 0.00168 0.00156 0.00304 0.00383 0.00315 0.00287 0.00351 0.00231 0.00203 0.00267 0.00376 0.00347 0.00412 0.00039 -0.00047 -0.00100 -0.00048 -0.00135 -0.00187 -0.00071 -0.00158 -0.00211 0.00007 -0.00819 0.00520 -0.00306 -0.00064 -0.01440 -0.00580 -0.01955 0.00583 0.00778 -0.00239 -0.00045 -0.00517 -0.00346 -0.00322 -0.00151 -0.00542 -0.01304 -0.00371 -0.01134 0.01031 0.02089 0.01614 0.02671 -0.03615 -0.05407 -0.04283 -0.06074 0.00809 0.00415 -0.00409 -0.00804 0.02095 0.03930 0.04042 0.05877 -0.04382 -0.03972 -0.02320 -0.01910 2.04965 2.64400 2.61173 2.04954 2.63456 2.04950 2.64442 2.04942 2.61155 2.64212 2.81233 2.81084 2.64610 2.64829 2.57463 2.28572 2.28547 2.62891 2.26707 2.86755 7.73791 2.06552 2.06910 2.06340 2.91426 2.91416 2.93217 2.89308 2.07172 2.06953 2.89299 2.07520 2.06756 2.89051 2.06975 2.07306 2.88992 2.06978 2.07336 2.07013 2.07626 2.05244 2.64562 2.61464 2.05259 2.63941 2.05255 2.64560 2.05242 2.61478 2.62076 2.85730 2.85610 2.58358 2.58472 2.33217 2.33190 2.11629 2.12010 2.04676 2.08420 2.11505 2.08393 2.08372 2.11546 2.08399 2.11629 2.04674 2.12013 2.12088 2.26352 1.89855 2.12137 2.26389 1.89765 1.99640 2.12895 2.12169 1.81459 2.28618 2.18229 1.81513 2.28731 2.18062 1.98987 2.11928 1.91721 2.24668 2.43928 1.89459 1.88306 1.94362 1.88089 1.93240 1.92735 1.87643 1.88658 1.89278 1.94343 1.94577 1.91677 1.96663 1.89394 1.91129 1.89589 1.92659 1.86645 1.95902 1.89381 1.91572 1.89967 1.92219 1.87104 1.94399 1.89925 1.92439 1.92536 1.91102 1.85790 1.94775 1.89773 1.91730 1.92689 1.91230 1.85978 1.93731 1.92520 1.90479 1.92408 1.90408 1.86682 2.11279 2.12128 2.04910 2.08846 2.11128 2.08344 2.08363 2.11151 2.08805 2.11231 2.04910 2.12175 2.12253 2.31070 1.84982 2.12285 2.31028 1.84998 2.22588 1.90052 1.89390 1.91546 2.16307 2.20465 1.91560 2.16438 2.20318 -0.00305 -3.13955 -3.13515 0.01154 3.13804 -0.03140 -0.01307 3.10068 3.13654 0.00004 0.00004 -3.13646 3.13841 -0.01017 0.00191 3.13652 0.00871 -3.10646 -3.13988 0.02814 0.00302 -3.11595 3.12314 0.00417 -3.13073 0.02755 0.03465 -3.09025 3.12538 -0.03315 -0.04127 3.08338 -0.06515 3.06105 -2.92507 0.20113 0.06760 -3.05841 2.92882 -0.19719 -1.70866 1.73461 0.02625 -3.10959 0.08452 -3.06401 1.08668 -3.09666 -1.01943 -2.04862 0.05122 2.12846 0.99914 -1.32778 -1.13360 3.08611 0.93876 0.97609 -1.08738 3.04845 3.05786 0.99438 -1.15297 2.99670 0.89653 -1.13502 -1.22912 2.95388 0.92233 0.93474 -1.16543 3.08620 -2.99042 -0.89039 1.14905 1.23020 -2.95295 -0.91352 -0.93230 1.16773 -3.07602 -0.96637 -3.09263 1.15893 1.13268 -0.99358 -3.02521 -3.10928 1.04764 -0.98398 0.96560 3.09519 -1.15896 -1.13103 0.99856 3.02760 3.10567 -1.04793 0.98111 0.96683 3.10473 -1.13233 3.07788 -1.06740 0.97873 -1.16621 0.97169 3.01782 -0.97079 -3.10934 1.12878 -3.08348 1.06116 -0.98391 1.15666 -0.98188 -3.02695 -0.00423 3.13601 -3.13935 0.00089 -3.13558 -0.00922 -0.00050 3.12587 -3.14033 -0.00004 -0.00009 3.14020 -3.13500 -0.00119 0.00528 3.13909 0.00160 -3.12023 3.13537 0.01354 -0.00077 -3.13066 3.12564 -0.00425 3.12904 -0.01668 0.00495 -3.14076 -3.12562 0.02143 0.00248 -3.13365 -2.33267 0.81317 -0.00339 -3.14073 2.48824 -0.65896 0.00068 3.13666 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.010190 0.001230 0.313891 0.060597 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.901788e-04 (5D, 7F) 2 4 6 8 20 21 22 27 28 30 31 33 34 35 36 37 38 40 42 44 46 6-31g(d,p) 1 3 5 7 9 10 12 13 17 19 23 24 25 26 29 32 39 41 43 45 47 48 50 51 6-31g(d,p) 11 49 6-31+g(d,p) 14 15 16 18 52 53 6-31+g(d,p) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 53 53 53 1.00e+00 60 F Grimme-D2 -0.0576467484 PCM SMD-Coulomb. Total charges None On-the-fly selection DiMethylSulfoxide 46.826000 2.007889 C24H21N2O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 412.2665999999998 AuxInfo=1/0/N:1;3;5;7;9;10;12;13;17;19;23;24;25;26;29;32;39;41;43;45;47;48;50;51;11;49;14;15;16;18;52;53;2;4;6;8;20;21;22;27;28;30;31;33;34;35;36;37;38;40;42;44;46/rA:53nC0H0C0H0C0H0C0H0C0C0N0C0C0O0O0O0C0O0C0H0H0H0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0H0C0H0C0H0C0H0C0C0N0C0C0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.917,2.1187,.5674;-2.9633,2.6192,1.5286;-4.0786,1.8332,-.1589;-5.0436,2.1184,.2466;-4.0183,1.1874,-1.3939;-4.9372,.9801,-1.932;-2.7938,.801,-1.9503;-2.7453,.2962,-2.9091;-1.6516,1.0888,-1.2274;-1.7117,1.7369,.009;.4771,1.3557,-.4748;-.2272,.8015,-1.549;-.3283,1.8941,.5347;.2744,.2352,-2.4926;.0781,2.3662,1.5714;1.8319,1.301,-.38;2.2993,.1464,.2455;1.54,-.6941,.6428;4.2147,1.3854,1.1833;3.9346,2.3262,.7026;3.7336,1.3391,2.1657;5.295,1.3976,1.3417;3.8134,.1719,.3203;4.2834,-1.1508,.9592;4.374,.29,-1.122;5.803,-1.3272,.9002;3.8128,-1.9835,.4234;3.9339,-1.2,1.996;5.8934,.1094,-1.1688;3.9055,-.4851,-1.7429;4.0961,1.2585,-1.5485;6.3223,-1.2139,-.534;6.0613,-2.3044,1.3222;6.2974,-.5766,1.5291;6.2214,.1564,-2.2127;6.3834,.9421,-.6489;7.4137,-1.3065,-.5514;5.9206,-2.0453,-1.1294;-4.0569,-.7266,1.6706;-4.1077,-.3514,2.5204;-5.1912,-.9737,.9443;-6.0211,-.7666,1.3066;-5.1187,-1.5243,-.315;-5.9014,-1.6815,-.7929;-3.9091,-1.8444,-.8724;-3.8602,-2.2145,-1.7247;-2.7617,-1.6044,-.1378;-2.8274,-1.0483,1.1071;-.6161,-1.3825,.6665;-1.3353,-1.8294,-.538;-1.4653,-.8405,1.665;-.8645,-2.2732,-1.6173;-1.1255,-.3375,2.7673; 0.3436658 0.0925056 0.0906561 C24H21N2O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 412.2665999999998 AuxInfo=1/0/N:1;3;5;7;9;10;12;13;17;19;23;24;25;26;29;32;39;41;43;45;47;48;50;51;11;49;14;15;16;18;52;53;2;4;6;8;20;21;22;27;28;30;31;33;34;35;36;37;38;40;42;44;46/rA:53nC0H0C0H0C0H0C0H0C0C0N0C0C0O0O0O0C0O0C0H0H0H0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0H0C0H0C0H0C0H0C0C0N0C0C0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3448,2.1857,.9786;-2.3829,2.4477,2.0304;-3.4809,2.2744,.1668;-4.4185,2.6088,.5974;-3.4309,1.935,-1.1845;-4.3304,2.0102,-1.7858;-2.2429,1.4933,-1.7776;-2.2039,1.2263,-2.828;-1.1222,1.4201,-.9723;-1.1721,1.7622,.3824;.9612,1.1305,-.1024;.2725,1.0325,-1.3176;.1895,1.6144,.9627;.7695,.7155,-2.3738;.6105,1.8518,2.0713;2.3218,1.0957,-.0391;2.8417,-.1537,.283;2.1283,-1.1027,.4554;4.7019,.9049,1.5112;4.3706,1.9201,1.2781;4.2312,.5915,2.4487;5.7813,.9333,1.6735;4.3545,-.0748,.372;4.8915,-1.4903,.6656;4.9013,.4229,-.9921;6.4176,-1.5729,.5771;4.4603,-2.1847,-.065;4.5487,-1.8137,1.6542;6.4276,.3338,-1.072;4.4677,-.1966,-1.7885;4.5744,1.452,-1.1685;6.9248,-1.0826,-.7802;6.7258,-2.6102,.746;6.8772,-.9782,1.3762;6.7467,.6525,-2.0701;6.8795,1.0359,-.3602;8.0194,-1.1139,-.8109;6.5627,-1.7597,-1.566;-4.8946,-.5276,1.5556;-4.8141,-.3101,2.6166;-6.0495,-.1976,.8363;-6.8816,.2801,1.3454;-6.1485,-.4722,-.5295;-7.0561,-.204,-1.0626;-5.0959,-1.0854,-1.2195;-5.1698,-1.2937,-2.2829;-3.9604,-1.4043,-.496;-3.8623,-1.1321,.8603;-1.8288,-2.1249,.2034;-2.6442,-2.0353,-.8904;-2.4901,-1.6049,1.2818;-2.3748,-2.4087,-2.0354;-2.0574,-1.5275,2.4349; 0.3262413 0.0732974 0.0710661 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 601 600 600 601 601 MxSgAt= 53 MxSgA2= 53. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 585 RedAO= T EigKep= 3.04D-04 NBF= 585 NBsUse= 585 1.00D-06 EigRej= -1.00D+00 NBFU= 585 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 596 596 596 596 596 MxSgAt= 53 MxSgA2= 53. 1 -9.25033060e-01 2.64177125e+00 -1.61488422e+00 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 6 1 6 1 6 1 6 1 6 6 7 6 6 8 8 8 6 8 6 1 1 1 6 6 6 6 1 1 6 1 1 6 1 1 1 1 1 1 6 1 6 1 6 1 6 1 6 6 7 6 6 8 8 -0.002942937 -0.002307451 -0.001716529 -0.000079056 0.000505243 -0.000033004 -0.001544500 -0.003101164 -0.002483404 0.000071628 0.000413992 -0.000182553 -0.001755678 -0.005474357 0.002547537 -0.000226943 0.000335969 0.000283040 -0.003234557 -0.004728904 0.002632670 -0.000107990 0.000621552 0.000253381 -0.001162953 -0.005829450 -0.001402658 -0.000445429 -0.004294672 0.001181565 0.000622921 -0.003299375 0.001619297 -0.002231410 0.003399729 -0.001021283 -0.001725816 0.003936770 -0.001426478 -0.001721013 -0.006951080 0.001984758 -0.001315930 -0.004509023 0.000281494 -0.000766594 -0.005301287 -0.000039555 0.005432809 0.012611406 0.000262748 -0.049227666 -0.014056820 0.007728984 -0.000929884 0.000862803 -0.001002769 0.000139684 -0.000022723 0.000007391 0.000172168 0.000021197 0.000017600 -0.000363702 -0.000258029 0.000615496 -0.001107780 -0.002917101 -0.001026511 -0.000720018 -0.000931461 -0.000101755 -0.001042844 0.001115530 0.001475036 0.000326992 0.000274363 0.000022613 0.000258425 -0.000197096 0.000204849 0.000187570 0.000016395 -0.000109888 0.000225623 -0.000433240 -0.000722023 0.000153631 -0.000001259 0.000017891 0.000135139 -0.000049850 -0.000034363 -0.000110991 -0.000098585 0.000186726 -0.000255742 0.000180053 -0.000021214 -0.000173884 -0.000004522 0.000048255 -0.000447193 0.000081636 -0.000112427 -0.000149856 0.000018114 0.000049838 -0.000143665 0.000085293 -0.000085827 0.000042201 0.000014357 -0.000030057 -0.030523699 0.007072517 -0.156246845 0.012661467 0.000187737 0.171531731 -0.128204315 0.033937539 -0.067335259 0.153693112 -0.037026894 0.074273332 -0.114184198 0.035927779 0.084375987 0.137955890 -0.038544637 -0.095537530 0.000749645 0.011159543 0.155596447 -0.014500728 -0.002590312 -0.171134037 0.009939990 -0.002750966 -0.036817128 0.027010757 -0.006821628 0.032959927 0.031316752 0.006138110 -0.025155164 -0.024702828 0.013877040 0.057813379 -0.033212768 0.017090083 -0.045217918 0.023451169 0.003653662 0.047781305 0.014714992 -0.001036526 -0.036757095 0.171531731 0.038259233 (Enter /ichec/packages/gaussian/16c01/l716.exe) (Enter /ichec/packages/gaussian/16c01/l716.exe) Closed 1 1 1 -1487.82107471316 -1487.82107604987 -0.000001336708 -1487.82107612438 -0.000000074504 -1487.82107621565 -0.000000091270 -1487.82107621992 -0.000000004279 -1487.82107622108 -0.000000001155 -1487.82107622112 -0.000000000044 -1487.82107622119 -0.000000000069 -1487.82107622 8 1.477850942226e+03 -9.910172158709e+03 3.737686083782e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13420979228 LenY= 13420597922 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. -19.35377 -19.26946 -19.26809 -19.25168 -19.23434 -19.22387 -14.54211 -14.36744 -10.42459 -10.42328 -10.41608 -10.37441 -10.36504 -10.31468 -10.31402 -10.31086 -10.31064 -10.31028 -10.30667 -10.30619 -10.28170 -10.28066 -10.27984 -10.27680 -10.27636 -10.27569 -10.27449 -10.27370 -10.26724 -10.26656 -10.26378 -10.26319 -1.26132 -1.16405 -1.15646 -1.13187 -1.09663 -1.08655 -1.03414 -0.97679 -0.96304 -0.93731 -0.92792 -0.87719 -0.86457 -0.85478 -0.85169 -0.83160 -0.83055 -0.77404 -0.77303 -0.77103 -0.72739 -0.71266 -0.70799 -0.70634 -0.69657 -0.67864 -0.64778 -0.64378 -0.64129 -0.62190 -0.60325 -0.60295 -0.57994 -0.56919 -0.55965 -0.55762 -0.54849 -0.54009 -0.53855 -0.53373 -0.53220 -0.52870 -0.52545 -0.52403 -0.52092 -0.51987 -0.50933 -0.50028 -0.49673 -0.48931 -0.48844 -0.47745 -0.47552 -0.47030 -0.45473 -0.45257 -0.45140 -0.44703 -0.44089 -0.44014 -0.43437 -0.43039 -0.42717 -0.42172 -0.41553 -0.40776 -0.40526 -0.38684 -0.37905 -0.37714 -0.36962 -0.36213 -0.35647 -0.35307 -0.34798 -0.34384 -0.33401 -0.31330 -0.30438 -0.30122 -0.27404 -0.24989 -0.01487 0.02332 0.04014 0.07231 0.08859 0.11413 0.12028 0.14223 0.14924 0.15665 0.16044 0.16197 0.17347 0.18578 0.18727 0.18897 0.19978 0.20081 0.20272 0.21394 0.21981 0.22231 0.22540 0.23162 0.23988 0.24194 0.24718 0.25566 0.25663 0.25888 0.25907 0.26180 0.26701 0.26916 0.27351 0.27839 0.28023 0.28847 0.29022 0.29232 0.29811 0.29858 0.30218 0.30441 0.30914 0.31306 0.31471 0.31831 0.31899 0.32069 0.32692 0.32946 0.33116 0.33816 0.33992 0.34502 0.35732 0.35865 0.36043 0.36495 0.36724 0.37392 0.37502 0.37677 0.38052 0.38916 0.39712 0.39966 0.40254 0.41329 0.41809 0.42135 0.42582 0.43124 0.44321 0.44720 0.45109 0.45285 0.45699 0.46225 0.46866 0.47166 0.48280 0.49705 0.51074 0.51987 0.52178 0.52788 0.53450 0.56031 0.56677 0.56807 0.58185 0.58650 0.59751 0.61026 0.61509 0.62226 0.62541 0.64535 0.65139 0.65346 0.65811 0.66337 0.67141 0.67894 0.68309 0.68502 0.69461 0.69855 0.70430 0.70727 0.71815 0.72670 0.73133 0.73507 0.74146 0.74553 0.75274 0.76024 0.76158 0.76576 0.78039 0.78324 0.79800 0.80805 0.81327 0.81611 0.82471 0.83645 0.84048 0.84117 0.84914 0.85827 0.88055 0.88092 0.88520 0.89392 0.89847 0.90853 0.91695 0.92016 0.92302 0.92608 0.93206 0.93612 0.94208 0.95439 0.95667 0.96542 0.96722 0.97080 0.97902 0.98379 0.98862 0.99253 0.99772 1.00146 1.00469 1.00716 1.01570 1.01786 1.02063 1.03179 1.04320 1.05577 1.05770 1.06082 1.06469 1.06834 1.07118 1.07537 1.07996 1.08207 1.09417 1.09973 1.11182 1.12219 1.12622 1.13325 1.13894 1.14223 1.14961 1.15648 1.16201 1.17181 1.18285 1.19907 1.20837 1.21540 1.21679 1.24190 1.24725 1.25519 1.26552 1.27836 1.28957 1.29591 1.29864 1.30534 1.31560 1.31706 1.32865 1.33369 1.33526 1.34182 1.34649 1.35221 1.36097 1.36457 1.37557 1.37869 1.38975 1.39198 1.39847 1.40515 1.41001 1.41570 1.41839 1.42768 1.43034 1.43439 1.44435 1.44507 1.45520 1.46407 1.46549 1.47133 1.47871 1.48442 1.48599 1.48899 1.50009 1.50345 1.50725 1.51057 1.51580 1.52450 1.53734 1.54601 1.55185 1.56668 1.57179 1.58111 1.59345 1.60925 1.61113 1.62566 1.63234 1.64392 1.65487 1.66322 1.67080 1.68586 1.69686 1.71084 1.71560 1.72219 1.73269 1.75376 1.77234 1.77916 1.80099 1.83185 1.84874 1.85342 1.85363 1.85588 1.86791 1.87476 1.88105 1.88400 1.89126 1.89650 1.90401 1.90787 1.91735 1.91894 1.92155 1.92815 1.93367 1.94711 1.95666 1.96225 1.97013 1.97423 1.97884 1.97916 1.99204 2.00052 2.00835 2.00952 2.01774 2.02549 2.03319 2.04061 2.04962 2.05741 2.06184 2.06561 2.07372 2.07906 2.08565 2.08997 2.09350 2.10866 2.11645 2.12147 2.12987 2.14367 2.15075 2.15356 2.16014 2.16825 2.16943 2.18002 2.18270 2.19420 2.20304 2.20871 2.21557 2.22299 2.22504 2.22527 2.23242 2.23595 2.24074 2.25150 2.25581 2.25756 2.27203 2.27644 2.28060 2.28286 2.29516 2.29793 2.30207 2.30730 2.31604 2.31974 2.32120 2.33238 2.34230 2.36592 2.37604 2.37928 2.38499 2.39430 2.40390 2.41307 2.42397 2.43260 2.44787 2.45821 2.46470 2.47539 2.47803 2.48789 2.48834 2.49137 2.51304 2.52050 2.52591 2.52917 2.53235 2.54677 2.55848 2.57269 2.58071 2.59650 2.59889 2.60366 2.60959 2.61422 2.62098 2.62602 2.63003 2.63341 2.64227 2.64794 2.65248 2.65941 2.66327 2.66469 2.66984 2.67935 2.68350 2.69082 2.71897 2.72771 2.74943 2.75318 2.75643 2.76257 2.77641 2.78025 2.79000 2.79262 2.80031 2.83668 2.84129 2.84373 2.84687 2.84957 2.85247 2.86247 2.86908 2.87169 2.88870 2.91364 2.91721 2.93100 2.93812 2.95222 2.95747 2.98148 2.98343 2.99207 2.99743 3.00837 3.01444 3.02678 3.03731 3.04130 3.05041 3.05400 3.05894 3.07271 3.08327 3.11041 3.11824 3.13802 3.16762 3.17594 3.18698 3.19250 3.27258 3.29286 3.31441 3.32223 3.32993 3.34066 3.35370 3.36545 3.37301 3.39195 3.40770 3.43014 3.43048 3.43584 3.43744 3.46157 3.46895 3.48753 3.49807 3.49874 3.54706 3.57238 3.58514 3.59356 3.59876 3.61199 3.63558 3.65029 3.69799 3.76094 3.87327 3.94096 3.99403 4.09578 4.45478 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 C H C H C H C H C C N C C O O O C O C H H H C C C C H H C H H C H H H H H H C H C H C H C H C C N C C O O -0.145019 0.182391 -0.126295 0.167300 -0.119897 0.166667 -0.140022 0.182703 -0.033207 -0.021928 -0.355485 0.628935 0.629926 -0.562541 -0.579074 -0.122288 0.640552 -0.412076 -0.377314 0.152857 0.144425 0.139788 -0.086578 -0.196637 -0.218692 -0.240911 0.134072 0.132092 -0.236762 0.132802 0.146970 -0.228189 0.123763 0.118771 0.125203 0.120333 0.119925 0.115903 -0.109371 0.115108 -0.109556 0.115325 -0.111328 0.115445 -0.111118 0.115687 -0.026137 -0.016133 -0.809850 0.553771 0.560105 -0.676821 -0.707588 -1.00000 1.18061822e+00 5.04848725e+00 -1.20211917e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3512 6.7147 -4.1046 8.2136 -136.6616 -205.8320 -214.8288 -8.9508 8.4286 -4.8911 49.1125 -20.0579 -29.0547 -8.9508 8.4286 -4.8911 -77.3626 28.2711 -34.7888 8.8135 28.4076 -12.7568 -2.1148 13.2181 0.5034 -10.0173 -11686.0889 -2363.3505 -2132.0577 -69.6648 85.7759 -54.1474 -30.4048 82.6229 -0.1547 -2537.7472 -2380.9847 -754.7885 81.8090 -22.4865 -16.7866 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)