Gaussian 16 GINC-BELVIS10 APULGAR Optimization dimoxystrobin CONF43 water EM64L-G16RevC.01 1-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 46 46 87 87 660 (5D, 7F) 6-311+G(d,p) 132 132 C1[X(C19H22N2O3)] C1[X(C19H22N2O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 304.21489999999983 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;4;5;1;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4111,1.5918,-1.2844;-2.6327,-.4494,-1.93;-.2165,-.9063,1.9125;-1.958,-1.2329,-1.0705;-.656,-2.7542,.6958;-.8983,1.8008,-.6126;.0598,1.4497,-1.7192;-1.5553,.8446,.1646;1.9366,.5691,-.5395;2.4822,.8858,.7073;1.9786,-.7262,-1.0353;-1.0896,3.1493,-.3165;2.5723,-1.7545,-.3068;-2.3858,1.2494,1.209;3.0825,-.1462,1.4192;-1.4362,-.6093,-.0902;3.1269,-1.4453,.9295;-1.9193,3.5494,.717;-2.5713,2.5935,1.4842;2.4224,2.2816,1.2503;2.6048,-3.1487,-.8579;-.7067,-1.4432,.9234;.0501,-3.6594,1.5699;-3.1881,-1.2247,-2.9852;-.1174,.452,-2.1221;-.0588,2.1518,-2.5444;1.5581,-.9444,-2.0111;-.5834,3.8968,-.9158;-2.8987,.5047,1.8045;3.5171,.0703,2.388;3.597,-2.2237,1.5183;-2.0588,4.6026,.9223;-3.2231,2.8933,2.2939;1.3938,2.6296,1.3621;2.8941,2.3305,2.2306;2.9328,2.9977,.6044;3.1942,-3.2008,-1.7751;3.0387,-3.8496,-.146;1.6025,-3.5018,-1.1055;-1.0428,-3.1112,-.1633;-.4622,-3.7793,2.5258;1.0672,-3.3208,1.7666;.1009,-4.6319,1.0895;-3.7031,-.5195,-3.6332;-3.9061,-1.9546,-2.6083;-2.4123,-1.7362,-3.5563; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3605240/Gau-19046.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3605240/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/dimoxystrobin/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization dimoxystrobin CONF43 water 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 20 20 20 21 21 21 23 23 23 24 24 24 7 9 4 24 22 16 22 23 40 7 8 12 25 26 14 16 10 11 15 20 13 27 18 28 17 21 19 29 17 30 22 31 19 32 33 34 35 36 37 38 39 41 42 43 44 45 46 1.4266 1.3699 1.3445 1.4224 1.2275 1.2737 1.3317 1.4429 1.0075 1.5053 1.3965 1.3938 1.0904 1.0899 1.3944 1.4809 1.3973 1.3876 1.3901 1.4989 1.3931 1.0846 1.3844 1.0835 1.3898 1.4995 1.3845 1.0827 1.389 1.0837 1.5016 1.0834 1.3884 1.082 1.0818 1.0916 1.089 1.0911 1.0915 1.0892 1.0912 1.0911 1.0899 1.0859 1.0874 1.091 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 4 2 22 22 23 7 7 8 1 1 1 6 6 25 6 6 14 1 1 10 9 9 15 9 9 13 6 6 18 11 11 17 8 8 19 10 10 17 4 4 8 13 13 15 12 12 19 14 14 18 10 10 10 34 34 35 13 13 13 37 37 38 3 3 5 5 5 5 41 41 42 2 2 2 44 44 45 1 2 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 9 24 16 23 40 40 8 12 12 6 25 26 25 26 26 14 16 16 10 11 11 15 20 20 13 27 27 18 28 28 17 21 21 19 29 29 17 30 30 8 22 22 15 31 31 19 32 32 18 33 33 34 35 36 35 36 36 37 38 39 38 39 39 5 16 16 41 42 43 42 43 43 44 45 46 45 46 46 117.0452 110.6436 114.3463 122.1863 118.6844 118.8277 123.2934 117.9843 118.6613 110.8264 110.9601 105.6462 112.4299 109.6937 106.9813 119.8898 122.5918 117.5027 117.7591 120.943 121.2348 117.2197 121.2455 121.5348 121.0034 119.8343 119.1554 121.3636 119.065 119.569 118.102 120.223 121.6749 120.6979 119.6316 119.6675 121.8411 118.8633 119.2918 125.4639 116.5311 117.9133 120.5927 119.7867 119.6205 119.6702 120.0161 120.3136 119.7149 119.8982 120.3868 111.8141 110.5277 112.2129 107.5574 106.986 107.5045 111.3979 111.517 111.3645 107.6683 106.85 107.8201 123.5839 119.671 116.7315 111.7116 111.7857 108.4651 108.3129 108.1261 108.3213 105.8788 111.4311 111.4871 109.1526 109.2045 109.5839 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 7 7 24 4 4 4 2 2 23 23 40 40 22 22 22 40 40 40 8 8 8 12 12 12 7 7 12 12 7 7 8 8 6 6 16 16 6 6 14 14 1 1 11 11 1 1 10 10 9 9 20 20 9 9 9 15 15 15 9 9 27 27 6 6 28 28 11 11 21 21 11 11 11 17 17 17 8 8 29 29 10 10 30 30 4 4 8 8 12 12 32 32 1 1 1 1 1 2 2 2 2 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 7 7 7 9 9 4 24 24 24 16 16 22 22 22 22 23 23 23 23 23 23 7 7 7 7 7 7 8 8 8 8 12 12 12 12 14 14 14 14 16 16 16 16 10 10 10 10 11 11 11 11 15 15 15 15 20 20 20 20 20 20 13 13 13 13 18 18 18 18 17 17 17 17 21 21 21 21 21 21 19 19 19 19 17 17 17 17 22 22 22 22 19 19 19 19 6 25 26 10 11 16 44 45 46 8 22 3 16 3 16 41 42 43 41 42 43 1 25 26 1 25 26 14 16 14 16 18 28 18 28 19 29 19 29 4 22 4 22 15 20 15 20 13 27 13 27 17 30 17 30 34 35 36 34 35 36 17 21 17 21 19 32 19 32 15 31 15 31 37 38 39 37 38 39 18 33 18 33 13 31 13 31 3 5 3 5 14 33 14 33 80.1027 -45.5497 -161.149 -125.0507 57.8022 -179.6091 -179.4642 61.9749 -60.8107 1.7349 178.1654 -3.358 177.9912 -176.9738 4.3754 70.9641 -50.5936 -169.9578 -115.4288 123.0135 3.6493 -100.9979 23.8267 142.7303 76.1225 -159.0529 -40.1493 177.3138 -4.164 0.2118 178.7339 -177.7714 2.7812 -0.5143 -179.9618 0.1972 179.5646 -178.3991 0.9683 -71.9241 111.6901 106.6314 -69.7544 -176.3115 3.6032 0.8269 -179.2584 176.7843 -2.2533 -0.2632 -179.3008 -0.9 179.8111 179.1856 -0.1033 59.986 179.7764 -60.2354 -120.103 -0.3126 119.6756 -0.2587 179.8437 178.7853 -1.1123 0.4033 -179.4629 179.8481 -0.0182 0.191 -179.9009 -179.913 -0.0048 63.5912 -176.0851 -55.5908 -116.3026 4.0211 124.5153 -0.3134 179.644 -179.6805 0.2769 0.4051 -179.5032 179.691 -0.2173 -177.8126 0.8938 -1.1023 177.6041 0.0157 -179.9414 179.8816 -0.0756 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 684 A 660 A 1040 684 2188.0576782344 46 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 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= 660 RedAO= T EigKep= 1.01D-06 NBF= 660 NBsUse= 656 1.00D-06 EigRej= 8.91D-07 NBFU= 656 Berny optimization. local minimum Step number 23 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00041 0.00098 0.00564 0.00674 0.00719 0.00972 0.01350 0.01482 0.01554 0.01645 0.01712 0.01894 0.01943 0.02003 0.02100 0.02184 0.02212 0.02222 0.02223 0.02228 0.02234 0.02243 0.02252 0.02267 0.02278 0.02294 0.02363 0.02585 0.02951 0.04206 0.04681 0.06610 0.07019 0.07177 0.07246 0.07271 0.07338 0.07520 0.07739 0.07772 0.10217 0.10798 0.11318 0.12094 0.14707 0.15360 0.15823 0.15946 0.15966 0.15992 0.15995 0.15998 0.15999 0.16000 0.16000 0.16001 0.16003 0.16007 0.16011 0.16020 0.16035 0.16074 0.16131 0.16304 0.16522 0.21666 0.22001 0.22504 0.22660 0.23004 0.23645 0.24211 0.24356 0.24627 0.24855 0.24965 0.25041 0.25124 0.25277 0.25730 0.27090 0.28643 0.31300 0.32076 0.32470 0.33128 0.33726 0.34628 0.34655 0.34667 0.34674 0.34697 0.34719 0.34745 0.34844 0.34891 0.34917 0.34970 0.35111 0.35316 0.35435 0.35558 0.35588 0.35604 0.35717 0.35752 0.35772 0.36058 0.36537 0.38302 0.39668 0.41528 0.42529 0.42936 0.43413 0.44130 0.45863 0.46542 0.47103 0.47135 0.47326 0.47472 0.47670 0.47988 0.48147 0.49332 0.49814 0.54474 0.60868 0.80240 0.89842 1.62678 -2.68285810e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 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 2.74602 2.63312 2.60868 2.72155 2.34155 2.42309 2.53219 2.75223 1.90937 2.85558 2.65617 2.64450 2.05576 2.05928 2.64833 2.81115 2.64997 2.63023 2.63974 2.84507 2.64372 2.04951 2.62898 2.04995 2.63965 2.84906 2.62846 2.04742 2.63732 2.05088 2.86500 2.04995 2.63621 2.04848 2.04820 2.06670 2.06290 2.06786 2.06840 2.06283 2.06792 2.06396 2.06334 2.05642 2.05863 2.06402 2.06404 2.02910 1.92292 1.98817 2.12287 2.05928 2.08148 2.14957 2.06101 2.07114 1.94057 1.91884 1.82512 1.96603 1.91983 1.88751 2.09144 2.13603 2.05568 2.05822 2.10101 2.12283 2.04207 2.11116 2.12989 2.10944 2.08263 2.09111 2.11838 2.07300 2.09180 2.05947 2.09689 2.12682 2.10654 2.08207 2.09456 2.12520 2.07299 2.08483 2.19677 2.02149 2.06391 2.10722 2.08794 2.08797 2.08899 2.09483 2.09936 2.08985 2.09186 2.10148 1.93592 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0.00005 0.00001 0.00000 0.00002 0.00003 -0.00005 -0.00005 0.00004 -0.00011 0.00011 -0.00004 0.00003 0.00007 -0.00001 0.00003 -0.00003 0.00004 0.00002 0.00009 -0.00000 -0.00002 -0.00004 -0.00005 0.00024 0.00023 0.00024 0.00028 0.00027 0.00028 -0.00001 0.00000 -0.00008 -0.00007 -0.00000 0.00000 0.00001 0.00002 -0.00001 0.00003 -0.00001 0.00002 -0.00008 -0.00008 -0.00008 -0.00007 -0.00007 -0.00007 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00019 -0.00022 -0.00005 -0.00009 -0.00000 -0.00002 -0.00001 -0.00003 2.74600 2.63316 2.60859 2.72164 2.34157 2.42311 2.53221 2.75225 1.90937 2.85560 2.65617 2.64450 2.05575 2.05928 2.64834 2.81111 2.64996 2.63023 2.63974 2.84507 2.64373 2.04951 2.62898 2.04995 2.63965 2.84907 2.62846 2.04743 2.63732 2.05088 2.86495 2.04995 2.63622 2.04848 2.04820 2.06671 2.06290 2.06785 2.06840 2.06283 2.06792 2.06396 2.06333 2.05642 2.05862 2.06401 2.06403 2.02911 1.92290 1.98818 2.12283 2.05927 2.08145 2.14956 2.06101 2.07115 1.94056 1.91887 1.82512 1.96603 1.91982 1.88749 2.09142 2.13603 2.05570 2.05817 2.10106 2.12284 2.04207 2.11116 2.12989 2.10943 2.08266 2.09109 2.11838 2.07301 2.09180 2.05948 2.09689 2.12681 2.10655 2.08207 2.09455 2.12520 2.07299 2.08482 2.19678 2.02148 2.06392 2.10722 2.08795 2.08797 2.08899 2.09483 2.09937 2.08985 2.09186 2.10148 1.93592 1.93198 1.94578 1.89298 1.86561 1.88924 1.93865 1.94395 1.93472 1.88709 1.87042 1.88635 2.14644 2.09527 2.04129 1.93107 1.93751 1.89213 1.89462 1.90153 1.90661 1.83350 1.92909 1.92591 1.92264 1.92182 1.92885 1.31875 -0.87067 -2.89330 -2.11180 1.07987 3.08643 3.11573 1.04226 -1.09658 0.01386 3.10610 -0.10377 3.05836 -3.03215 0.12998 1.12686 -0.97788 -3.07215 -2.23058 1.94787 -0.14641 -1.72716 0.43569 2.54273 1.35537 -2.76497 -0.65793 3.07790 -0.07268 -0.00430 3.12830 -3.08717 0.05077 -0.00192 3.13601 0.00909 -3.13848 -3.12392 0.01169 -1.12554 2.06649 2.00724 -1.08392 -3.08164 0.07143 0.00922 -3.12089 3.09434 -0.05039 0.00471 -3.14002 -0.01550 -3.13742 3.11448 -0.00743 1.01337 3.11559 -1.06352 -2.11617 -0.01394 2.09014 -0.01248 3.12445 3.13227 -0.01399 0.00347 -3.13776 -3.13443 0.00753 0.00629 3.13740 -3.13055 0.00056 1.06385 -3.11468 -1.01363 -2.08259 0.02206 2.12311 -0.00755 3.13398 3.14006 -0.00159 0.00796 -3.12315 3.12975 -0.00136 -3.11041 0.01128 -0.01422 3.10747 0.00128 -3.14025 -3.14068 0.00098 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.001048 0.000260 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.338584e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 20 20 20 21 21 21 23 23 23 24 24 24 7 9 4 24 22 16 22 23 40 7 8 12 25 26 14 16 10 11 15 20 13 27 18 28 17 21 19 29 17 30 22 31 19 32 33 34 35 36 37 38 39 41 42 43 44 45 46 1.4531 1.3934 1.3805 1.4402 1.2391 1.2822 1.34 1.4564 1.0104 1.5111 1.4056 1.3994 1.0879 1.0897 1.4014 1.4876 1.4023 1.3919 1.3969 1.5055 1.399 1.0846 1.3912 1.0848 1.3968 1.5077 1.3909 1.0834 1.3956 1.0853 1.5161 1.0848 1.395 1.084 1.0839 1.0937 1.0916 1.0943 1.0945 1.0916 1.0943 1.0922 1.0919 1.0882 1.0894 1.0922 1.0922 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 4 2 22 22 23 7 7 8 1 1 1 6 6 25 6 6 14 1 1 10 9 9 15 9 9 13 6 6 18 11 11 17 8 8 19 10 10 17 4 4 8 13 13 15 12 12 19 14 14 18 10 10 10 34 34 35 13 13 13 37 37 38 3 3 5 5 5 5 41 41 42 2 2 2 44 44 45 1 2 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 9 24 16 23 40 40 8 12 12 6 25 26 25 26 26 14 16 16 10 11 11 15 20 20 13 27 27 18 28 28 17 21 21 19 29 29 17 30 30 8 22 22 15 31 31 19 32 32 18 33 33 34 35 36 35 36 36 37 38 39 38 39 39 5 16 16 41 42 43 42 43 43 44 45 46 45 46 46 116.2586 110.175 113.9136 121.6316 117.9879 119.2602 123.1615 118.0872 118.6673 111.1866 109.9412 104.5715 112.645 109.998 108.1465 119.8307 122.3858 117.7816 117.9273 120.3793 121.6292 117.002 120.9607 122.0339 120.862 119.3261 119.8117 121.3742 118.7743 119.8512 117.9991 120.1427 121.8576 120.6961 119.2937 120.0093 121.7652 118.7736 119.4517 125.8656 115.8227 118.2535 120.7349 119.6304 119.6319 119.6904 120.025 120.2846 119.7394 119.8549 120.4057 110.9202 110.6945 111.4849 108.4601 106.8914 108.2449 111.0764 111.3805 110.8512 108.1221 107.1669 108.0797 122.9836 120.0507 116.9552 110.6418 111.013 108.4108 108.5528 108.9497 109.2391 105.054 110.5311 110.3501 110.1566 110.1096 110.5125 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 7 7 24 4 4 4 2 2 23 23 40 40 22 22 22 40 40 40 8 8 8 12 12 12 7 7 12 12 7 7 8 8 6 6 16 16 6 6 14 14 1 1 11 11 1 1 10 10 9 9 20 20 9 9 9 15 15 15 9 9 27 27 6 6 28 28 11 11 21 21 11 11 11 17 17 17 8 8 29 29 10 10 30 30 4 4 8 8 12 12 32 1 1 1 1 1 2 2 2 2 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 7 7 7 9 9 4 24 24 24 16 16 22 22 22 22 23 23 23 23 23 23 7 7 7 7 7 7 8 8 8 8 12 12 12 12 14 14 14 14 16 16 16 16 10 10 10 10 11 11 11 11 15 15 15 15 20 20 20 20 20 20 13 13 13 13 18 18 18 18 17 17 17 17 21 21 21 21 21 21 19 19 19 19 17 17 17 17 22 22 22 22 19 19 19 6 25 26 10 11 16 44 45 46 8 22 3 16 3 16 41 42 43 41 42 43 1 25 26 1 25 26 14 16 14 16 18 28 18 28 19 29 19 29 4 22 4 22 15 20 15 20 13 27 13 27 17 30 17 30 34 35 36 34 35 36 17 21 17 21 19 32 19 32 15 31 15 31 37 38 39 37 38 39 18 33 18 33 13 31 13 31 3 5 3 5 14 33 14 75.5524 -49.8908 -165.7801 -120.9864 61.8802 176.8516 178.5314 59.7309 -62.8162 0.8035 177.9671 -5.9272 175.2477 -173.7332 7.4416 64.5387 -56.0539 -176.0466 -127.8062 111.6012 -8.3915 -98.9516 24.9685 145.695 77.6675 -158.4125 -37.6859 176.3549 -4.1643 -0.2456 179.2352 -176.8853 2.9058 -0.1108 179.6803 0.52 -179.823 -178.9844 0.6726 -64.491 118.4076 114.9998 -62.1015 -176.5664 4.089 0.5292 -178.8155 177.2945 -2.8894 0.2692 -179.9147 -0.8881 -179.76 178.449 -0.4229 58.0478 178.4972 -60.9486 -121.2634 -0.8141 119.7401 -0.7147 179.0175 179.4701 -0.7977 0.1988 -179.7808 -179.5901 0.4304 0.361 179.7585 -179.3664 0.0311 60.9585 -178.4534 -58.0722 -119.3199 1.2682 121.6494 -0.4324 179.5629 179.913 -0.0917 0.4557 -178.9418 179.3201 -0.0774 -178.2025 0.6589 -0.8119 178.0495 0.0734 -179.9219 -179.9471 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0552169573 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.21489999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;4;5;1;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4111,1.5918,-1.2844;-2.6327,-.4494,-1.9299;-.2165,-.9063,1.9125;-1.958,-1.2329,-1.0705;-.656,-2.7542,.6958;-.8983,1.8008,-.6126;.0598,1.4497,-1.7193;-1.5553,.8446,.1646;1.9366,.5691,-.5395;2.4822,.8858,.7073;1.9786,-.7262,-1.0354;-1.0896,3.1493,-.3165;2.5723,-1.7545,-.3068;-2.3858,1.2494,1.209;3.0825,-.1462,1.4192;-1.4362,-.6093,-.0902;3.1269,-1.4453,.9295;-1.9193,3.5494,.717;-2.5713,2.5935,1.4841;2.4224,2.2816,1.2503;2.6048,-3.1487,-.8579;-.7067,-1.4432,.9234;.0501,-3.6594,1.5699;-3.1881,-1.2247,-2.9852;-.1174,.452,-2.1221;-.0588,2.1518,-2.5444;1.5581,-.9444,-2.0111;-.5834,3.8968,-.9158;-2.8987,.5047,1.8045;3.5171,.0703,2.388;3.597,-2.2237,1.5183;-2.0588,4.6026,.9223;-3.2231,2.8932,2.2939;1.3938,2.6296,1.3621;2.8941,2.3305,2.2306;2.9328,2.9977,.6044;3.1942,-3.2008,-1.7751;3.0387,-3.8496,-.146;1.6025,-3.5018,-1.1055;-1.0428,-3.1112,-.1633;-.4622,-3.7793,2.5258;1.0672,-3.3208,1.7666;.1009,-4.6319,1.0895;-3.7031,-.5196,-3.6332;-3.9061,-1.9546,-2.6083;-2.4123,-1.7362,-3.5563; 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4.275202 2.459642 7.308058 8.561454 2.481707 0.000000 2.842710 6.044029 3.924111 5.663126 5.799269 3.136873 3.558973 3.649316 2.855910 2.157378 4.165463 3.042201 4.836782 4.026601 3.249648 4.539670 4.449215 3.498394 3.967190 1.091589 6.307445 4.603466 6.434295 7.399224 4.377769 4.195093 4.917190 3.271683 4.810051 3.480051 5.332279 4.000836 4.717365 0.000000 3.885877 7.455428 4.500419 6.865706 6.388535 4.769358 4.940692 5.125786 3.419482 2.139510 4.565962 4.798773 4.819658 5.485381 2.613018 5.725391 4.000440 5.190925 5.522460 1.089031 6.296355 5.377243 6.663581 8.765705 5.616379 5.617148 5.522838 4.944347 6.088658 2.349694 4.662838 5.604085 6.143349 1.759195 0.000000 2.803455 7.019946 5.183651 6.680033 6.780311 4.194108 4.006175 4.997228 2.863351 2.161910 4.179304 4.129207 4.852167 5.631075 3.251214 5.707979 4.459092 4.884617 5.588619 1.091123 6.326470 5.750542 7.318392 8.257075 4.818462 4.424904 4.926504 3.934842 6.454570 3.477379 5.342245 5.252877 6.384366 1.754430 1.758224 0.000000 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5.143519 6.236076 5.566779 5.352136 4.514411 6.554446 5.644152 6.464249 4.163247 4.856911 2.843738 7.800729 2.158229 7.642336 4.454393 5.457480 3.255665 8.799553 8.729204 6.339686 1.094550 5.015699 4.567212 6.454965 4.986246 6.380983 2.784402 8.118867 7.845247 5.347221 3.501140 9.767942 9.653884 6.857351 6.885455 6.668466 0.000000 5.824155 6.708279 4.855692 5.557272 3.860845 6.897678 6.332475 6.508957 4.585967 4.866576 3.428972 8.127175 2.159766 7.459309 4.040700 5.429710 2.648452 8.906133 8.607159 6.349747 1.091602 4.523603 3.388503 7.110774 5.760746 7.244279 3.779150 8.615091 7.461782 4.714815 2.403854 9.891145 9.406224 6.868322 6.665001 6.910199 1.770003 0.000000 5.131170 5.130757 4.380358 4.041518 2.882858 5.875733 5.271479 5.452069 4.137610 4.839620 2.821205 7.217820 2.155229 6.521194 4.455219 4.211321 3.266021 8.054220 7.749436 6.311621 1.094299 3.636270 3.040173 5.392566 4.498145 6.148006 2.755234 7.743700 6.549540 5.350252 3.521519 9.092685 8.606114 6.596125 6.857604 6.865872 1.761416 1.769325 0.000000 5.394469 3.608301 3.148599 2.282158 1.010393 4.954203 4.951651 4.022421 4.672939 5.315231 3.838761 6.288811 3.696657 4.795818 5.197303 2.547163 4.457507 6.808955 6.167258 6.503048 3.510088 2.021676 2.140224 4.054705 4.188223 5.891010 3.769573 7.083581 4.546025 5.993144 4.827114 7.891060 6.884256 6.368701 7.057144 7.265101 4.319237 3.966716 2.612683 0.000000 6.908437 6.041551 2.835777 4.685864 2.106081 6.438604 6.820946 5.288677 5.853428 5.795658 5.306220 7.522176 4.581142 5.470677 5.131485 4.221442 4.485496 7.654620 6.722240 6.826728 4.559085 2.795834 1.092203 6.767912 6.385786 7.886794 5.762706 8.434334 4.863632 5.447225 4.325787 8.643741 7.126020 6.788701 6.943226 7.814484 5.626542 4.345706 4.131685 2.894794 0.000000 5.905942 5.982241 2.802822 4.626794 2.110396 6.065113 6.113917 5.214475 4.680460 4.635992 3.976086 7.216181 2.988302 5.750592 3.802935 4.148112 2.878771 7.615187 6.959475 5.881126 2.968660 2.747343 1.091871 6.701775 5.677017 7.182830 4.544434 7.976272 5.456536 4.244954 2.668519 8.611579 7.556015 6.087796 6.041038 6.769680 4.055175 2.691204 2.842655 2.821598 1.773125 0.000000 6.932781 5.903599 3.840018 4.552933 2.075199 6.825510 6.846242 5.840378 5.865236 6.118914 4.939952 8.085362 4.111437 6.377382 5.457723 4.503673 4.438327 8.481905 7.714787 7.394910 3.535458 3.313981 1.088210 6.308771 6.184684 7.860644 5.162961 8.897269 5.928126 5.995816 4.258882 9.530800 8.285299 7.479303 7.671289 8.252629 4.478564 3.302301 2.911714 2.303161 1.774553 1.777477 0.000000 5.736128 2.018872 6.624959 3.216773 5.792622 4.637397 4.397843 4.609809 6.272675 7.459772 5.991500 5.539583 6.970820 5.495851 8.253664 4.243962 8.045892 6.290787 6.270645 8.096626 7.141974 5.577299 7.202652 1.089379 3.704539 4.383597 5.235317 5.924320 5.844764 9.215450 8.883865 7.129660 7.096683 7.566839 9.059738 8.380702 7.328348 8.092874 6.389035 5.121815 7.783924 7.724933 7.389388 0.000000 6.280725 2.090564 5.975798 2.583811 4.704150 5.146432 5.075780 4.642602 6.440111 7.526192 5.913260 6.253757 6.580891 5.420344 8.049326 3.800241 7.635597 6.846395 6.478455 8.358021 6.512825 4.814093 6.022457 1.092235 4.223705 5.412672 5.243029 6.864901 5.451573 8.978150 8.314515 7.801432 7.217518 7.884696 9.212758 8.834196 6.843890 7.322912 5.588902 3.928256 6.548206 6.716581 6.065936 1.788782 0.000000 5.177231 2.088341 5.984071 2.605271 4.766834 4.701078 4.118183 4.596257 5.414436 6.676652 4.792638 5.895025 5.620844 5.727575 7.276484 3.784434 6.829925 6.808597 6.735638 7.596636 5.563697 4.832113 6.066903 1.092243 3.125002 4.363013 3.925230 6.301528 6.014526 8.297821 7.596609 7.764724 7.649083 7.283550 8.539007 7.913634 5.672288 6.516654 4.782777 3.963448 6.820719 6.511101 6.121210 1.788276 1.795004 0.000000 C19H22N2O3 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 0 304.21489999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;4;5;1;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4759,-1.594,-1.9282;1.5919,2.5718,-1.0653;-.6816,.1598,2.1544;.4666,2.3808,-.2889;-1.6688,2.0089,1.2912;2.0807,-.3971,-.5232;1.35,-.4362,-1.8453;1.6691,.3992,.5595;-.7088,-1.5255,-1.1979;-.9363,-2.5063,-.2218;-1.6549,-.5448,-1.4816;3.1784,-1.2479,-.3516;-2.8719,-.5011,-.7929;2.354,.3245,1.7799;-2.1617,-2.4629,.4474;.5241,1.3442,.4636;-3.1132,-1.479,.1749;3.861,-1.3145,.8588;3.4465,-.523,1.9302;.1083,-3.5442,.0914;-3.8758,.5816,-1.0978;-.6698,1.1194,1.3706;-2.9063,1.8364,2.0396;1.4123,3.7105,-1.9286;.7824,.4718,-2.0372;2.061,-.5705,-2.6602;-1.4405,.195,-2.2451;3.4943,-1.8671,-1.1844;2.0275,.9401,2.6095;-2.3663,-3.2061,1.2114;-4.0466,-1.4678,.7275;4.7108,-1.9788,.9664;3.9706,-.5648,2.878;1.0446,-3.0739,.4048;-.2316,-4.2045,.8916;.3386,-4.1581,-.7847;-4.2024,.533,-2.1414;-4.7586,.4964,-.4614;-3.4391,1.5728,-.9418;-1.6265,2.7055,.5606;-2.7165,1.886,3.1141;-3.3702,.8744,1.8128;-3.5891,2.6377,1.764;2.3489,3.7998,-2.4777;1.2336,4.613,-1.34;.5861,3.5354,-2.6212; 0.3053023 0.2400021 0.1942899 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= 683 683 683 683 683 MxSgAt= 46 MxSgA2= 46. 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= 660 RedAO= T EigKep= 1.06D-06 NBF= 660 NBsUse= 656 1.00D-06 EigRej= 8.69D-07 NBFU= 656 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= 684 683 683 683 684 MxSgAt= 46 MxSgA2= 46. 1 2.00088881e-01 2.58881575e+00 -1.01175356e+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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005452126 0.010844088 -0.005957367 -0.006960490 0.015241116 -0.009039351 0.007471996 0.006168838 0.015453607 0.005310177 -0.017022626 0.003536595 -0.000654395 -0.005429446 -0.002071841 0.000645423 0.000444180 -0.001949861 -0.010802925 -0.001600930 -0.007457222 -0.001450812 -0.001170085 -0.000865659 0.003940073 -0.007141397 0.005411089 0.001044178 0.002565129 0.000949286 -0.000794427 -0.001843469 -0.005151103 0.001636652 0.003834578 -0.002809718 -0.000361604 -0.001774542 -0.000741556 -0.002885841 -0.002681069 0.003618968 0.002330291 0.000253729 0.004042801 0.004487473 0.004523889 0.006786551 0.002312181 -0.003003095 0.003045137 -0.000155403 0.004838789 0.001079470 -0.002757930 0.001372886 0.003881457 -0.000249364 0.003178605 0.002799792 0.000071019 -0.003882241 -0.000764967 -0.005905234 -0.001093510 -0.009428089 0.004317279 -0.006252187 0.003830016 -0.006011233 -0.004950261 -0.010341735 0.000026515 -0.000428543 0.001048489 0.000753893 0.000923462 0.000046781 -0.000603050 0.000822744 0.000068467 0.000947881 0.000329117 -0.000716114 0.000128757 -0.001280005 0.000292933 0.000286295 0.000445506 0.001134649 0.000190178 -0.000971308 0.000572282 -0.000212898 0.001466447 0.000347433 -0.001021100 0.000354810 0.001105945 -0.002104890 -0.000059337 -0.001260371 0.001041564 -0.000352399 0.001854964 0.000493028 0.000810138 -0.002330779 0.001295744 0.000464096 -0.001979206 0.000705768 -0.000898960 0.001448025 -0.002218351 -0.000127628 -0.000169974 -0.001016357 0.000328847 -0.002146366 -0.001174438 0.000996903 0.001607230 0.000803497 0.002007291 -0.000419461 -0.000095040 -0.001829958 -0.001082889 -0.000394355 0.002040087 -0.000216952 -0.000481727 -0.000517279 0.002410975 0.002619877 0.000055001 0.000527639 0.017022626 0.004066838 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1072.75759964684 -1072.75760190142 -0.000002254578 -1072.75760191210 -0.000000010680 -1072.75760192718 -0.000000015084 -1072.75760192804 -0.000000000862 -1072.75760192843 -0.000000000386 -1072.75760192866 -0.000000000237 -1072.75760192859 0.000000000075 -1072.75760193 8 1.068181046239e+03 -6.876345322483e+03 2.548244011181e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245773026 LenY= 4245304486 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. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT275895S Sun May 1 19:50:08 2022 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 O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.118444 0.251912 -0.418394 -0.509395 -0.190381 0.096092 -0.485319 0.551535 -0.444664 0.366014 0.219541 0.067272 0.628598 -0.207238 -0.452369 0.114774 -0.735435 -0.526615 -0.277358 -0.541523 -0.579417 -0.142755 -0.293589 -0.282379 0.175564 0.193986 0.159641 0.157392 0.163120 0.147248 0.143524 0.165800 0.166645 0.177022 0.156470 0.178344 0.179480 0.157857 0.170693 0.325585 0.181731 0.188552 0.180738 0.188768 0.176336 0.175043 -0.00000 -19.18703 -19.14486 -19.10653 -14.38754 -14.34477 -10.29039 -10.23712 -10.22590 -10.22450 -10.21500 -10.20006 -10.19512 -10.19256 -10.18295 -10.18087 -10.17984 -10.17930 -10.17881 -10.17833 -10.16907 -10.16746 -10.16504 -10.15778 -10.15736 -1.11492 -1.05443 -1.05266 -0.93650 -0.90206 -0.86667 -0.85803 -0.78926 -0.77795 -0.76730 -0.74064 -0.73063 -0.71623 -0.69516 -0.68611 -0.65163 -0.64263 -0.61701 -0.60741 -0.59212 -0.57963 -0.57090 -0.54014 -0.53638 -0.51018 -0.49609 -0.48893 -0.48331 -0.47426 -0.47244 -0.47174 -0.46104 -0.45991 -0.45477 -0.43761 -0.43349 -0.42416 -0.42180 -0.41236 -0.40843 -0.40164 -0.39904 -0.39686 -0.39447 -0.39160 -0.38200 -0.37566 -0.37155 -0.36823 -0.36275 -0.35432 -0.34781 -0.34337 -0.33232 -0.30720 -0.29463 -0.28588 -0.28380 -0.27113 -0.26143 -0.25516 -0.24372 -0.23114 -0.06674 -0.02915 -0.02261 -0.01441 -0.00393 0.00494 0.01286 0.01739 0.02038 0.02799 0.03162 0.03471 0.03612 0.04173 0.04591 0.04843 0.05548 0.05628 0.05691 0.06204 0.06721 0.06807 0.07201 0.07615 0.08037 0.08185 0.08226 0.08954 0.09574 0.09732 0.09947 0.10156 0.10593 0.11177 0.11320 0.11576 0.11703 0.12113 0.12596 0.12960 0.13430 0.13601 0.13970 0.14303 0.14550 0.14731 0.14991 0.15650 0.15737 0.15870 0.16344 0.16523 0.16910 0.17088 0.17480 0.17695 0.17808 0.18088 0.18499 0.18778 0.18856 0.19290 0.19547 0.19662 0.19994 0.20302 0.20478 0.20743 0.21180 0.21404 0.21490 0.21678 0.21823 0.22032 0.22406 0.22512 0.22801 0.23103 0.23513 0.23813 0.23918 0.24071 0.24435 0.24652 0.24864 0.25329 0.25485 0.25917 0.26167 0.26395 0.26682 0.26987 0.27118 0.27396 0.27552 0.27841 0.28120 0.28651 0.28993 0.29168 0.29533 0.29717 0.29879 0.30075 0.30572 0.31108 0.31326 0.31673 0.31909 0.32465 0.32608 0.33114 0.33436 0.33510 0.33784 0.34584 0.34811 0.35126 0.35871 0.35977 0.36400 0.36913 0.37317 0.37827 0.38064 0.38488 0.39215 0.39493 0.39716 0.40582 0.40781 0.41104 0.41856 0.42051 0.42800 0.43229 0.43959 0.44129 0.45440 0.46274 0.46644 0.47438 0.48420 0.49194 0.49754 0.49911 0.51019 0.51606 0.52250 0.52960 0.53418 0.55014 0.55082 0.55937 0.56262 0.56422 0.56964 0.57291 0.57881 0.58190 0.58490 0.58736 0.59880 0.60646 0.60844 0.61319 0.62107 0.62416 0.62997 0.63408 0.63973 0.64322 0.64996 0.65525 0.65702 0.66346 0.66884 0.67266 0.67829 0.68326 0.69028 0.69663 0.70031 0.70267 0.70516 0.70912 0.71201 0.71739 0.72364 0.72633 0.73009 0.73162 0.73494 0.73897 0.74550 0.74790 0.75384 0.75786 0.76003 0.76568 0.77175 0.77354 0.77724 0.78244 0.79179 0.79639 0.79862 0.80484 0.80967 0.81750 0.83030 0.83357 0.83457 0.84537 0.85731 0.86164 0.86863 0.87886 0.88725 0.88843 0.89708 0.89986 0.91872 0.92259 0.92821 0.93215 0.94287 0.94664 0.95113 0.96513 0.97832 0.98078 0.98716 0.99960 1.00458 1.01798 1.02207 1.02521 1.03540 1.04226 1.04395 1.05183 1.06059 1.06900 1.07677 1.08553 1.09034 1.09267 1.10270 1.10852 1.11545 1.12337 1.13426 1.13875 1.14711 1.16085 1.16347 1.18010 1.18579 1.19082 1.20498 1.22826 1.23346 1.26320 1.27545 1.28624 1.29532 1.30238 1.31975 1.32774 1.33907 1.35080 1.35553 1.36524 1.37191 1.37360 1.38831 1.40712 1.41609 1.42312 1.42848 1.44838 1.45216 1.46304 1.47063 1.47415 1.48189 1.49154 1.50027 1.50508 1.51005 1.51449 1.52921 1.53850 1.54069 1.55087 1.55382 1.55914 1.56467 1.57053 1.57611 1.57706 1.58225 1.58470 1.59104 1.60030 1.60268 1.61098 1.62207 1.62740 1.63395 1.64059 1.64702 1.65262 1.65899 1.66293 1.67419 1.68388 1.68668 1.69623 1.70171 1.70940 1.71772 1.72732 1.73847 1.74062 1.74502 1.75566 1.76354 1.76580 1.77624 1.78746 1.79045 1.79201 1.80070 1.81150 1.81356 1.82796 1.83326 1.83814 1.84842 1.85952 1.87280 1.87742 1.88557 1.89738 1.90226 1.90890 1.91338 1.91506 1.92627 1.93123 1.94468 1.95060 1.96382 1.96425 1.96777 1.97345 1.98190 1.98784 2.00142 2.01194 2.01800 2.03642 2.04094 2.04818 2.05846 2.07059 2.08013 2.09142 2.09597 2.10653 2.11558 2.12733 2.13312 2.14330 2.14742 2.15142 2.16992 2.17842 2.18158 2.18721 2.22388 2.23192 2.24559 2.25141 2.27922 2.29903 2.30538 2.31524 2.32581 2.33816 2.34724 2.36005 2.36413 2.40327 2.41130 2.42717 2.43348 2.43776 2.44166 2.45043 2.46968 2.48371 2.48923 2.49792 2.50091 2.51032 2.52030 2.52702 2.54749 2.55803 2.56187 2.56363 2.57902 2.59057 2.59329 2.60258 2.60453 2.61273 2.62015 2.62763 2.64712 2.66014 2.66979 2.67661 2.68280 2.68883 2.71058 2.71591 2.72315 2.73880 2.74927 2.75564 2.76126 2.76798 2.77167 2.78046 2.78952 2.79351 2.80875 2.81418 2.82396 2.82763 2.83553 2.84074 2.85055 2.85476 2.85958 2.87076 2.88140 2.88916 2.89920 2.91341 2.91669 2.92758 2.94181 2.94899 2.95379 2.96590 2.97081 2.98873 3.00164 3.00618 3.01279 3.02076 3.03236 3.04399 3.05161 3.05858 3.08035 3.11026 3.12260 3.13182 3.13716 3.14700 3.18119 3.20033 3.21252 3.22282 3.22995 3.25090 3.25257 3.26763 3.28620 3.32469 3.34490 3.37479 3.38605 3.41205 3.42559 3.44031 3.45323 3.47666 3.55599 3.55959 3.59210 3.60161 3.60948 3.62576 3.65339 3.68839 3.73826 3.78617 3.79295 3.79685 3.80635 3.81708 3.81885 3.83213 3.83793 3.86121 3.88049 3.89638 3.93886 3.96441 4.02613 4.03024 4.03991 4.05751 4.08672 4.09863 4.11401 4.18632 4.19397 4.22845 4.30067 4.30908 4.35927 4.38137 4.39864 4.69793 4.85315 4.86218 4.87552 5.00935 5.05966 5.16823 5.21892 5.30875 5.41321 5.46876 5.74562 5.76909 5.87301 23.64532 23.64928 23.86498 23.87991 23.92568 23.93006 23.94844 23.96063 23.96229 23.97511 23.98572 24.01400 24.04200 24.07624 24.08917 24.09798 24.11167 24.18595 24.18999 35.56051 35.66672 49.92683 49.98547 50.06702 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 O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.144383 0.217135 -0.426627 -0.488441 -0.157191 0.410293 -0.498408 0.620035 -0.345637 0.366079 0.332264 -0.005016 0.568072 -0.302416 -0.546308 -0.121106 -0.779691 -0.529954 -0.327640 -0.568404 -0.571653 -0.052067 -0.302961 -0.285756 0.177239 0.192982 0.163196 0.160171 0.167556 0.149712 0.146389 0.168247 0.168781 0.184808 0.157241 0.181070 0.178226 0.158825 0.172415 0.315079 0.180721 0.190971 0.182145 0.190693 0.178505 0.174810 -0.00000 -2.55750928e-01 2.42553422e+00 -9.81731653e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6501 6.1651 -2.4953 6.6826 -122.4183 -127.4559 -141.9560 -12.0832 -2.8757 -8.8189 8.1918 3.1542 -11.3460 -12.0832 -2.8757 -8.8189 -17.7474 77.6760 -21.7129 4.3030 10.7328 23.8872 24.1762 45.3520 -5.9785 -8.9867 -4073.5389 -2779.1746 -1682.9481 -209.0313 -58.9880 5.9838 -148.2487 -14.8410 -51.1396 -1144.6575 -896.1405 -732.5858 -27.1531 -101.7969 0.2278 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1072.7576019 4.223E-9 6.732E-6 -8.6420107,12.2653913,-3.6233806,-3.1121936,5.7770802,4.7909017 C01 [X(C19H22N2O3)] -1.2184575 -1.648598 -1.6461797 -0.000000789 0.000021599 0.000009802 0.000014019 0.000003444 0.000033167 0.000001798 0.000001477 0.000004433 -0.000011035 0.000007246 -0.000021722 -0.000014162 -0.000003013 0.000003434 -0.000000972 0.000002412 0.000006169 -0.000005921 -0.000006324 -0.000001164 -0.000001977 -0.000017698 -0.000002158 0.000007138 -0.000014473 0.000000491 0.000002192 0.000003654 -0.000009676 -0.000006524 0.000005674 0.000000368 0.000002899 -0.000000691 0.000001595 0.000002207 -0.000001687 -0.000002607 0.000001401 0.000003554 0.000003374 -0.000001050 -0.000001629 0.000001388 0.000002605 0.000016237 0.000007886 -0.000000369 -0.000002526 -0.000001918 0.000000676 0.000001576 0.000005980 -0.000000910 -0.000003246 0.000004597 0.000002245 -0.000001837 -0.000001667 -0.000003458 0.000001657 -0.000003275 0.000004198 0.000001845 -0.000008953 0.000011335 -0.000002828 -0.000004154 -0.000011837 -0.000018389 -0.000028260 -0.000001609 0.000006172 -0.000000599 -0.000000983 0.000000634 -0.000000565 0.000003459 -0.000002543 -0.000001630 -0.000001074 0.000001727 0.000004117 -0.000000347 -0.000002833 0.000002766 0.000002048 -0.000002076 -0.000001219 0.000001982 -0.000000251 -0.000002917 0.000000437 -0.000000786 0.000004870 0.000001022 -0.000003528 0.000005057 -0.000002590 -0.000000286 0.000005011 0.000001513 -0.000000866 0.000001547 -0.000002033 -0.000001080 0.000002275 -0.000000404 0.000001256 -0.000004381 0.000000825 0.000000399 -0.000004458 -0.000000115 0.000000733 -0.000002546 0.000004432 -0.000001626 -0.000003283 0.000000662 -0.000004192 -0.000004133 -0.000001986 -0.000000063 -0.000005210 0.000001043 -0.000003145 -0.000004224 -0.000000891 0.000004669 0.000005336 0.000001009 0.000004477 0.000003381 -0.000000108 0.000007174 0.000003677 304.21489999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;4;5;1;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3604,1.5866,-1.4012;-2.5085,-.4258,-1.9722;-.286,-.9646,2.0432;-1.8612,-1.2409,-1.0653;-.6578,-2.7956,.7594;-.9394,1.8103,-.5993;-.0413,1.4677,-1.7653;-1.5357,.8389,.2233;1.8811,.5635,-.6115;2.4223,.9072,.6357;1.9118,-.745,-1.085;-1.1272,3.1614,-.287;2.4833,-1.7703,-.3238;-2.295,1.2355,1.3324;3.0052,-.1216,1.3794;-1.4041,-.619,-.0414;3.0341,-1.4378,.916;-1.8876,3.5523,.8105;-2.4753,2.5835,1.6241;2.3573,2.3226,1.1448;2.488,-3.1858,-.8428;-.7265,-1.4803,1.0062;.059,-3.7025,1.6454;-2.9229,-1.1907,-3.1199;-.2373,.4762,-2.1677;-.1788,2.1927,-2.5671;1.4834,-.9687,-2.0559;-.6634,3.9124,-.9176;-2.7483,.4794,1.9622;3.4294,.1115,2.3507;3.4805,-2.2128,1.5298;-2.0216,4.6053,1.0301;-3.0711,2.875,2.4814;1.3218,2.6695,1.2031;2.803,2.3959,2.1386;2.8867,3.0122,.4802;3.0439,-3.2586,-1.7829;2.9431,-3.8712,-.1253;1.4689,-3.5308,-1.0426;-.9524,-3.1235,-.1497;-.4162,-3.7364,2.6282;1.0967,-3.3875,1.7719;.0375,-4.6987,1.2079;-3.442,-.4795,-3.7614;-3.6014,-1.9928,-2.8211;-2.0528,-1.5988,-3.6388; Gaussian 16 GINC-BELVIS10 APULGAR Optimization dimoxystrobin CONF43 water EM64L-G16RevC.01 132 C1[X(C19H22N2O3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.21489999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;4;5;1;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3604,1.5866,-1.4012;-2.5085,-.4258,-1.9722;-.286,-.9646,2.0432;-1.8612,-1.2409,-1.0654;-.6578,-2.7956,.7594;-.9394,1.8103,-.5993;-.0413,1.4677,-1.7653;-1.5357,.8389,.2233;1.8811,.5635,-.6115;2.4223,.9072,.6357;1.9118,-.745,-1.085;-1.1272,3.1614,-.287;2.4833,-1.7703,-.3238;-2.295,1.2355,1.3324;3.0052,-.1216,1.3794;-1.4041,-.619,-.0414;3.0341,-1.4378,.916;-1.8876,3.5523,.8105;-2.4753,2.5835,1.6241;2.3573,2.3226,1.1448;2.488,-3.1858,-.8428;-.7265,-1.4803,1.0062;.059,-3.7025,1.6454;-2.9229,-1.1907,-3.1199;-.2373,.4762,-2.1677;-.1788,2.1927,-2.5671;1.4834,-.9687,-2.0559;-.6634,3.9124,-.9176;-2.7483,.4794,1.9622;3.4294,.1115,2.3507;3.4805,-2.2128,1.5298;-2.0216,4.6053,1.0301;-3.0711,2.875,2.4814;1.3218,2.6695,1.2031;2.803,2.3959,2.1386;2.8867,3.0122,.4802;3.0439,-3.2586,-1.7829;2.9431,-3.8712,-.1253;1.4689,-3.5308,-1.0426;-.9524,-3.1235,-.1497;-.4162,-3.7364,2.6282;1.0967,-3.3875,1.7719;.0375,-4.6987,1.2079;-3.442,-.4795,-3.7614;-3.6014,-1.9928,-2.8211;-2.0528,-1.5988,-3.6388; Optimization dimoxystrobin CONF43 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/C3/dimoxystrobin/water/CONF43/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 20 20 20 21 21 21 23 23 23 24 24 24 7 9 4 24 22 16 22 23 40 7 8 12 25 26 14 16 10 11 15 20 13 27 18 28 17 21 19 29 17 30 22 31 19 32 33 34 35 36 37 38 39 41 42 43 44 45 46 1.4531 1.3934 1.3805 1.4402 1.2391 1.2822 1.34 1.4564 1.0104 1.5111 1.4056 1.3994 1.0879 1.0897 1.4014 1.4876 1.4023 1.3919 1.3969 1.5055 1.399 1.0846 1.3912 1.0848 1.3968 1.5077 1.3909 1.0834 1.3956 1.0853 1.5161 1.0848 1.395 1.084 1.0839 1.0937 1.0916 1.0943 1.0945 1.0916 1.0943 1.0922 1.0919 1.0882 1.0894 1.0922 1.0922 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 4 2 22 22 23 7 7 8 1 1 1 6 6 25 6 6 14 1 1 10 9 9 15 9 9 13 6 6 18 11 11 17 8 8 19 10 10 17 4 4 8 13 13 15 12 12 19 14 14 18 10 10 10 34 34 35 13 13 13 37 37 38 3 3 5 5 5 5 41 41 42 2 2 2 44 44 45 1 2 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 9 24 16 23 40 40 8 12 12 6 25 26 25 26 26 14 16 16 10 11 11 15 20 20 13 27 27 18 28 28 17 21 21 19 29 29 17 30 30 8 22 22 15 31 31 19 32 32 18 33 33 34 35 36 35 36 36 37 38 39 38 39 39 5 16 16 41 42 43 42 43 43 44 45 46 45 46 46 116.2586 110.175 113.9136 121.6316 117.9879 119.2602 123.1615 118.0872 118.6673 111.1866 109.9412 104.5715 112.645 109.998 108.1465 119.8307 122.3858 117.7816 117.9273 120.3793 121.6292 117.002 120.9607 122.0339 120.862 119.3261 119.8117 121.3742 118.7743 119.8512 117.9991 120.1427 121.8576 120.6961 119.2937 120.0093 121.7652 118.7736 119.4517 125.8656 115.8227 118.2535 120.7349 119.6304 119.6319 119.6904 120.025 120.2846 119.7394 119.8549 120.4057 110.9202 110.6945 111.4849 108.4601 106.8914 108.2449 111.0764 111.3805 110.8512 108.1221 107.1669 108.0797 122.9836 120.0507 116.9552 110.6418 111.013 108.4108 108.5528 108.9497 109.2391 105.054 110.5311 110.3501 110.1566 110.1096 110.5125 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 9 9 7 7 24 4 4 4 2 2 23 23 40 40 22 22 22 40 40 40 8 8 8 12 12 12 7 7 12 12 7 7 8 8 6 6 16 16 6 6 14 14 1 1 11 11 1 1 10 10 9 9 20 20 9 9 9 15 15 15 9 9 27 27 6 6 28 28 11 11 21 21 11 11 11 17 17 17 8 8 29 29 10 10 30 30 4 4 8 8 12 12 32 32 1 1 1 1 1 2 2 2 2 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 7 7 7 9 9 4 24 24 24 16 16 22 22 22 22 23 23 23 23 23 23 7 7 7 7 7 7 8 8 8 8 12 12 12 12 14 14 14 14 16 16 16 16 10 10 10 10 11 11 11 11 15 15 15 15 20 20 20 20 20 20 13 13 13 13 18 18 18 18 17 17 17 17 21 21 21 21 21 21 19 19 19 19 17 17 17 17 22 22 22 22 19 19 19 19 6 25 26 10 11 16 44 45 46 8 22 3 16 3 16 41 42 43 41 42 43 1 25 26 1 25 26 14 16 14 16 18 28 18 28 19 29 19 29 4 22 4 22 15 20 15 20 13 27 13 27 17 30 17 30 34 35 36 34 35 36 17 21 17 21 19 32 19 32 15 31 15 31 37 38 39 37 38 39 18 33 18 33 13 31 13 31 3 5 3 5 14 33 14 33 75.5524 -49.8908 -165.7801 -120.9864 61.8802 176.8516 178.5314 59.7309 -62.8162 0.8035 177.9671 -5.9272 175.2477 -173.7332 7.4416 64.5387 -56.0539 -176.0466 -127.8062 111.6012 -8.3915 -98.9516 24.9685 145.695 77.6675 -158.4125 -37.6859 176.3549 -4.1643 -0.2456 179.2352 -176.8853 2.9058 -0.1108 179.6803 0.52 -179.823 -178.9844 0.6726 -64.491 118.4076 114.9998 -62.1015 -176.5664 4.089 0.5292 -178.8155 177.2945 -2.8894 0.2692 -179.9147 -0.8881 -179.76 178.449 -0.4229 58.0478 178.4972 -60.9486 -121.2634 -0.8141 119.7401 -0.7147 179.0175 179.4701 -0.7977 0.1988 -179.7808 -179.5901 0.4304 0.361 179.7585 -179.3664 0.0311 60.9585 -178.4534 -58.0722 -119.3199 1.2682 121.6494 -0.4324 179.5629 179.913 -0.0917 0.4557 -178.9418 179.3201 -0.0774 -178.2025 0.6589 -0.8119 178.0495 0.0734 -179.9219 -179.9471 0.0576 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00044 0.00099 0.00112 0.00357 0.00401 0.00624 0.00633 0.00976 0.01174 0.01420 0.01624 0.01677 0.01725 0.01740 0.01779 0.02002 0.02071 0.02151 0.02231 0.02305 0.02375 0.02397 0.02450 0.02561 0.02707 0.02764 0.02862 0.03136 0.03429 0.04651 0.05489 0.05543 0.05587 0.05684 0.05765 0.05781 0.05968 0.06023 0.06877 0.07984 0.08228 0.08313 0.09811 0.10841 0.11402 0.11434 0.11775 0.11807 0.11994 0.12093 0.12190 0.12339 0.12407 0.12657 0.12721 0.12995 0.14366 0.14445 0.14578 0.15015 0.15272 0.16929 0.17526 0.17694 0.17736 0.17821 0.18300 0.18540 0.18858 0.18909 0.18950 0.19084 0.19197 0.19288 0.19367 0.19965 0.21257 0.22276 0.22902 0.23194 0.25846 0.26202 0.27518 0.28207 0.28868 0.30243 0.30606 0.32119 0.32578 0.32856 0.32980 0.33060 0.33335 0.33483 0.33498 0.33528 0.33916 0.34168 0.34262 0.34284 0.34425 0.34506 0.34829 0.35062 0.35410 0.35530 0.35623 0.35685 0.35755 0.35848 0.35905 0.36068 0.36696 0.37244 0.39669 0.40229 0.41232 0.42188 0.43597 0.45737 0.45859 0.45996 0.46142 0.46399 0.46720 0.48295 0.50053 0.50475 0.53097 0.72901 0.76379 1.81834 Angle between quadratic step and forces= 78.35 degrees. 1 2 0.00057532 0.00000033 0.00000027 0.00000001 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 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 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 2.74602 2.63312 2.60868 2.72155 2.34155 2.42309 2.53219 2.75223 1.90937 2.85558 2.65617 2.64450 2.05576 2.05928 2.64833 2.81115 2.64997 2.63023 2.63974 2.84507 2.64372 2.04951 2.62898 2.04995 2.63965 2.84906 2.62846 2.04742 2.63732 2.05088 2.86500 2.04995 2.63621 2.04848 2.04820 2.06670 2.06290 2.06786 2.06840 2.06283 2.06792 2.06396 2.06334 2.05642 2.05863 2.06402 2.06404 2.02910 1.92292 1.98817 2.12287 2.05928 2.08148 2.14957 2.06101 2.07114 1.94057 1.91884 1.82512 1.96603 1.91983 1.88751 2.09144 2.13603 2.05568 2.05822 2.10101 2.12283 2.04207 2.11116 2.12989 2.10944 2.08263 2.09111 2.11838 2.07300 2.09180 2.05947 2.09689 2.12682 2.10654 2.08207 2.09456 2.12520 2.07299 2.08483 2.19677 2.02149 2.06391 2.10722 2.08794 2.08797 2.08899 2.09483 2.09936 2.08985 2.09186 2.10148 1.93592 1.93198 1.94578 1.89299 1.86561 1.88923 1.93865 1.94396 1.93472 1.88709 1.87042 1.88635 2.14647 2.09528 2.04125 1.93106 1.93754 1.89213 1.89460 1.90153 1.90658 1.83354 1.92913 1.92597 1.92259 1.92178 1.92881 1.31864 -0.87076 -2.89341 -2.11161 1.08001 3.08664 3.11596 1.04250 -1.09635 0.01402 3.10611 -0.10345 3.05865 -3.03222 0.12988 1.12641 -0.97833 -3.07259 -2.23064 1.94781 -0.14646 -1.72703 0.43578 2.54286 1.35555 -2.76482 -0.65774 3.07797 -0.07268 -0.00429 3.12824 -3.08723 0.05072 -0.00193 3.13601 0.00908 -3.13850 -3.12387 0.01174 -1.12558 2.06660 2.00713 -1.08388 -3.08166 0.07137 0.00924 -3.12092 3.09437 -0.05043 0.00470 -3.14010 -0.01550 -3.13740 3.11452 -0.00738 1.01313 3.11536 -1.06375 -2.11645 -0.01421 2.08986 -0.01247 3.12444 3.13234 -0.01392 0.00347 -3.13777 -3.13444 0.00751 0.00630 3.13738 -3.13053 0.00054 1.06393 -3.11460 -1.01355 -2.08253 0.02213 2.12318 -0.00755 3.13396 3.14007 -0.00160 0.00795 -3.12312 3.12973 -0.00135 -3.11022 0.01150 -0.01417 3.10755 0.00128 -3.14023 -3.14067 0.00101 0.00001 0.00001 -0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 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 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00002 0.00002 -0.00000 0.00000 -0.00000 -0.00000 -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 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -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 -0.00001 -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 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00008 0.00011 0.00000 0.00002 0.00003 0.00003 0.00001 0.00001 0.00001 -0.00000 -0.00002 0.00000 0.00001 -0.00005 -0.00001 -0.00000 -0.00000 0.00000 0.00002 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 0.00000 -0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00004 -0.00004 -0.00007 0.00001 -0.00002 0.00001 -0.00007 0.00004 0.00000 0.00004 0.00002 -0.00004 -0.00002 -0.00003 0.00005 -0.00009 0.00010 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00007 -0.00006 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00003 0.00000 -0.00003 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00003 -0.00003 -0.00001 0.00003 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00000 0.00001 -0.00002 0.00002 -0.00003 -0.00005 -0.00008 0.00005 0.00005 0.00005 0.00021 0.00018 0.00020 -0.00035 -0.00039 -0.00052 -0.00055 -0.00057 -0.00055 -0.00021 -0.00007 -0.00051 -0.00047 0.00031 0.00035 0.00091 0.00091 0.00089 0.00009 0.00008 0.00006 -0.00017 -0.00014 -0.00014 -0.00022 -0.00019 -0.00020 -0.00004 0.00014 0.00002 0.00020 0.00004 0.00004 -0.00001 -0.00001 -0.00001 0.00001 -0.00018 -0.00016 0.00006 -0.00008 0.00024 0.00009 -0.00006 0.00010 -0.00001 0.00015 0.00007 0.00012 0.00003 0.00008 -0.00001 -0.00003 -0.00017 -0.00019 0.00120 0.00115 0.00121 0.00137 0.00131 0.00137 -0.00002 -0.00005 -0.00008 -0.00011 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00003 0.00003 0.00006 -0.00028 -0.00028 -0.00029 -0.00032 -0.00031 -0.00032 -0.00002 0.00002 -0.00004 -0.00000 0.00001 -0.00002 0.00003 0.00000 -0.00057 -0.00061 -0.00044 -0.00048 0.00003 -0.00001 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0.00001 -0.00002 0.00002 -0.00003 -0.00005 -0.00008 0.00005 0.00005 0.00005 0.00021 0.00018 0.00020 -0.00035 -0.00039 -0.00052 -0.00055 -0.00057 -0.00055 -0.00021 -0.00007 -0.00051 -0.00047 0.00031 0.00035 0.00091 0.00091 0.00089 0.00009 0.00008 0.00006 -0.00017 -0.00014 -0.00014 -0.00022 -0.00019 -0.00020 -0.00004 0.00014 0.00002 0.00020 0.00004 0.00004 -0.00001 -0.00001 -0.00001 0.00001 -0.00018 -0.00016 0.00006 -0.00008 0.00024 0.00009 -0.00006 0.00010 -0.00001 0.00015 0.00007 0.00012 0.00003 0.00008 -0.00001 -0.00003 -0.00017 -0.00019 0.00120 0.00115 0.00121 0.00137 0.00131 0.00137 -0.00002 -0.00005 -0.00008 -0.00011 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00003 0.00003 0.00006 -0.00028 -0.00028 -0.00029 -0.00032 -0.00031 -0.00032 -0.00002 0.00002 -0.00004 -0.00000 0.00001 -0.00002 0.00003 0.00000 -0.00057 -0.00061 -0.00044 -0.00048 0.00003 -0.00001 0.00002 -0.00001 2.74603 2.63314 2.60860 2.72166 2.34155 2.42310 2.53223 2.75226 1.90937 2.85558 2.65618 2.64450 2.05575 2.05928 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0.3053023 0.2400021 0.1942899 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= 660 RedAO= T EigKep= 1.06D-06 NBF= 660 NBsUse= 656 1.00D-06 EigRej= 8.69D-07 NBFU= 656 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= 684 683 683 684 684 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1072.75760192855 -1072.75760193 1 1.068181045772e+03 -6.876345325298e+03 2.548244014463e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245773026 LenY= 4245304486 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. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 14220 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 138 IRICut= 345 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 4.95D-14 1.00D-09 XBig12= 2.66D+02 5.27D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 4.95D-14 1.00D-09 XBig12= 4.45D+01 9.90D-01. 138 vectors produced by pass 2 Test12= 4.95D-14 1.00D-09 XBig12= 4.79D-01 5.72D-02. 138 vectors produced by pass 3 Test12= 4.95D-14 1.00D-09 XBig12= 3.18D-03 3.85D-03. 138 vectors produced by pass 4 Test12= 4.95D-14 1.00D-09 XBig12= 6.55D-06 1.61D-04. 122 vectors produced by pass 5 Test12= 4.95D-14 1.00D-09 XBig12= 9.89D-09 5.98D-06. 45 vectors produced by pass 6 Test12= 4.95D-14 1.00D-09 XBig12= 1.41D-11 2.68D-07. 3 vectors produced by pass 7 Test12= 4.95D-14 1.00D-09 XBig12= 1.93D-14 1.47D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 860 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 368.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 390.438 -52.815 361.766 -15.199 -44.808 354.218 390.969 -55.696 376.373 -17.572 -47.185 376.480 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT153437.200S Sun May 1 21:37:00 2022 -19.18703 -19.14486 -19.10653 -14.38754 -14.34477 -10.29039 -10.23712 -10.22590 -10.22450 -10.21500 -10.20006 -10.19512 -10.19256 -10.18295 -10.18087 -10.17984 -10.17930 -10.17881 -10.17833 -10.16907 -10.16746 -10.16504 -10.15778 -10.15736 -1.11492 -1.05443 -1.05266 -0.93650 -0.90206 -0.86667 -0.85803 -0.78926 -0.77795 -0.76730 -0.74064 -0.73063 -0.71623 -0.69516 -0.68611 -0.65163 -0.64263 -0.61701 -0.60741 -0.59212 -0.57963 -0.57090 -0.54014 -0.53638 -0.51018 -0.49609 -0.48893 -0.48331 -0.47426 -0.47244 -0.47174 -0.46104 -0.45991 -0.45477 -0.43761 -0.43349 -0.42416 -0.42180 -0.41236 -0.40843 -0.40164 -0.39904 -0.39686 -0.39447 -0.39160 -0.38200 -0.37566 -0.37155 -0.36823 -0.36275 -0.35432 -0.34781 -0.34337 -0.33232 -0.30720 -0.29463 -0.28588 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2.07059 2.08013 2.09142 2.09597 2.10653 2.11558 2.12733 2.13312 2.14330 2.14742 2.15142 2.16992 2.17842 2.18158 2.18721 2.22388 2.23192 2.24559 2.25141 2.27922 2.29903 2.30538 2.31524 2.32581 2.33816 2.34724 2.36005 2.36413 2.40327 2.41130 2.42717 2.43348 2.43776 2.44166 2.45043 2.46968 2.48371 2.48923 2.49792 2.50091 2.51032 2.52030 2.52702 2.54749 2.55803 2.56187 2.56363 2.57902 2.59057 2.59329 2.60258 2.60453 2.61273 2.62015 2.62763 2.64712 2.66014 2.66979 2.67661 2.68280 2.68883 2.71058 2.71591 2.72315 2.73880 2.74927 2.75564 2.76126 2.76798 2.77167 2.78046 2.78952 2.79351 2.80875 2.81418 2.82396 2.82763 2.83553 2.84074 2.85055 2.85476 2.85958 2.87076 2.88140 2.88916 2.89920 2.91341 2.91669 2.92758 2.94181 2.94899 2.95379 2.96590 2.97081 2.98873 3.00164 3.00618 3.01279 3.02076 3.03236 3.04399 3.05161 3.05858 3.08035 3.11026 3.12260 3.13182 3.13716 3.14700 3.18119 3.20033 3.21252 3.22282 3.22995 3.25090 3.25257 3.26763 3.28620 3.32469 3.34490 3.37479 3.38605 3.41205 3.42559 3.44031 3.45323 3.47666 3.55599 3.55959 3.59210 3.60161 3.60948 3.62576 3.65339 3.68839 3.73826 3.78617 3.79295 3.79685 3.80635 3.81708 3.81885 3.83213 3.83793 3.86121 3.88049 3.89638 3.93886 3.96441 4.02613 4.03024 4.03991 4.05751 4.08672 4.09863 4.11401 4.18632 4.19397 4.22845 4.30067 4.30908 4.35927 4.38137 4.39864 4.69793 4.85315 4.86218 4.87552 5.00935 5.05966 5.16823 5.21892 5.30875 5.41321 5.46876 5.74562 5.76909 5.87301 23.64532 23.64928 23.86498 23.87991 23.92568 23.93006 23.94844 23.96063 23.96229 23.97511 23.98572 24.01400 24.04200 24.07624 24.08917 24.09798 24.11167 24.18595 24.18999 35.56051 35.66672 49.92683 49.98547 50.06702 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 O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.144383 0.217135 -0.426627 -0.488441 -0.157191 0.410293 -0.498408 0.620035 -0.345637 0.366079 0.332263 -0.005016 0.568072 -0.302416 -0.546308 -0.121106 -0.779691 -0.529954 -0.327640 -0.568404 -0.571653 -0.052067 -0.302961 -0.285756 0.177239 0.192982 0.163196 0.160171 0.167556 0.149712 0.146389 0.168247 0.168781 0.184808 0.157241 0.181070 0.178226 0.158825 0.172415 0.315079 0.180721 0.190971 0.182145 0.190693 0.178505 0.174810 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O N N C C C C C C C C C C C C C C C C C C C -0.144383 0.217135 -0.426627 -0.488441 0.157888 0.410293 -0.128187 0.620035 -0.345637 0.366079 0.495459 0.155156 0.568072 -0.134860 -0.396596 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38.3288 45.5206 61.4681 62.3363 77.9403 91.0555 104.5572 116.2434 119.7113 127.9035 129.1078 139.7783 148.0980 161.0931 185.4361 197.3803 204.7124 248.6501 280.9129 291.7975 306.2144 320.4223 325.4002 333.3793 370.2774 375.4273 408.9572 420.9566 449.7530 469.5780 482.4974 501.2216 516.4488 525.9017 552.3022 594.0470 616.3430 624.1896 631.9468 720.2964 730.6446 735.1978 756.2785 773.4056 780.6779 793.3592 803.4297 823.1007 842.3319 893.5517 898.0623 918.6128 930.5013 963.8677 975.5050 982.5548 994.4321 1002.5952 1010.4434 1021.8429 1035.6642 1041.2958 1056.9955 1061.4996 1067.5441 1105.7741 1142.0775 1148.2124 1152.4725 1168.7626 1172.1109 1184.5199 1188.5351 1212.6303 1219.3957 1228.5867 1238.6591 1259.2661 1288.2300 1302.1466 1303.5974 1318.2097 1325.4315 1348.5724 1407.1375 1409.2106 1410.8994 1433.7268 1449.1395 1459.5506 1462.2699 1465.0415 1465.1006 1469.8020 1470.4834 1473.3295 1482.1547 1488.6037 1498.8702 1508.5747 1518.3912 1531.9801 1545.9432 1606.3464 1609.3935 1634.1626 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/dimoxystrobin/water #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction dimoxystrobin CONF43 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 684 A 660 A 660 1040 684 87 87 2187.2057795535 46 46 46 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0565705669 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.398198 0.000000 4.591674 4.620961 0.000000 4.299573 1.380456 3.495833 0.000000 5.286316 4.062331 2.266870 2.682364 0.000000 2.445855 3.057278 3.887169 3.221274 4.810352 0.000000 1.453130 3.116882 4.525575 3.337401 4.992973 1.511106 0.000000 3.403707 2.714026 2.850770 2.468239 3.777288 1.405587 2.565690 0.000000 1.393385 4.700965 3.752233 4.179363 4.428240 3.083850 2.417586 3.528095 0.000000 2.395465 5.735014 3.580421 5.084882 4.817942 3.693493 3.485464 3.979988 1.402305 0.000000 2.416688 4.519758 3.829394 3.805545 3.769605 3.859385 3.028798 4.013191 1.391858 2.439439 0.000000 3.147897 4.197180 4.812678 4.530467 6.066404 1.399411 2.496602 2.412726 3.987999 4.304813 5.013185 0.000000 3.700085 5.426051 3.731061 4.438958 3.477184 4.960985 4.351568 4.822813 2.427383 2.844915 1.398998 6.112162 0.000000 4.577963 3.704866 3.063016 3.474208 4.388452 2.428879 3.837787 1.401438 4.655157 4.779733 5.240565 2.774076 5.883025 0.000000 3.654463 6.459576 3.461689 5.559789 4.577314 4.817427 4.657934 4.783211 2.386735 1.396891 2.767105 5.534592 2.427241 5.471409 0.000000 3.788929 2.232675 2.390683 1.282242 2.436361 2.535452 3.030343 1.487598 3.537794 4.174767 3.478524 3.798495 4.064064 2.473947 4.659160 0.000000 4.161427 6.331286 3.537953 5.284686 3.936728 5.351120 5.008901 5.152265 2.769052 2.439598 2.396494 6.317862 1.396844 5.976507 1.395611 4.613456 0.000000 4.393680 4.894278 4.948465 5.147223 6.466086 2.433296 3.793216 2.798363 5.015748 5.059826 6.041059 1.391194 6.980033 2.409525 6.144973 4.284740 7.009572 0.000000 4.985895 4.689420 4.190238 4.715560 5.743308 2.810791 4.319435 2.426694 5.296902 5.270063 6.137193 2.409164 6.880259 1.390919 6.116704 3.765321 6.857503 1.395024 0.000000 2.831489 6.398845 4.312796 5.948025 5.952735 3.764682 3.866893 4.266861 2.530883 1.505544 3.818356 3.859438 4.350227 4.781342 2.539489 4.920176 3.827596 4.432070 4.863405 0.000000 4.935564 5.818742 4.577964 4.769450 3.551806 6.063640 5.376239 5.790105 3.805212 4.352384 2.519631 7.325703 1.507660 6.867087 3.820321 4.730643 2.539156 8.202501 8.000346 5.857487 0.000000 4.422349 3.627432 1.239095 2.374080 1.339979 3.667583 4.103858 2.578125 3.687060 3.968940 3.446007 4.835159 3.486545 3.153131 3.988881 1.516095 3.761911 5.168499 4.467064 4.898119 4.081774 0.000000 6.241024 5.514992 2.788077 4.134560 1.456416 6.035430 6.194660 5.018985 5.158783 5.277695 4.431149 7.228747 3.672648 5.479364 4.644767 3.807090 3.809492 7.557668 6.777701 6.468007 3.515389 2.442071 0.000000 5.386519 1.440180 5.801967 2.313251 4.770336 4.392473 4.147976 4.149797 5.696392 6.861298 5.264502 5.494664 6.114006 5.109225 7.518614 3.480084 7.199691 6.246255 6.078734 7.642778 6.200331 4.683307 6.157035 0.000000 2.091248 2.451539 4.450890 2.607799 4.410167 2.175486 1.087863 2.744854 2.630086 3.888249 2.698599 3.396974 3.980979 4.130572 4.842850 2.661181 4.886142 4.588600 4.881363 4.594985 4.753226 3.760495 5.664722 3.301185 0.000000 2.023824 3.555007 5.588894 4.107975 6.014859 2.144115 1.089723 3.385301 3.274460 4.321628 3.898387 2.652713 5.274887 4.538844 5.573957 3.973181 5.969501 4.022014 4.795176 4.497448 6.246103 5.153657 7.249513 4.391274 1.763339 0.000000 2.640752 4.029515 4.464673 3.498809 3.980970 3.964174 2.888860 4.192510 2.142945 3.412491 1.084554 5.196355 2.154553 5.533135 3.851511 3.538062 3.384726 6.326047 6.467799 4.673362 2.719612 3.810791 4.816823 4.538462 2.249717 3.608181 0.000000 3.120737 4.830840 5.717945 5.292777 6.914487 2.143964 2.661258 3.392485 4.217061 4.578848 5.324590 1.084787 6.522873 3.858842 5.916816 4.674422 6.757077 2.148148 3.392599 3.988225 7.766759 5.726003 8.067124 5.999811 3.681328 2.431735 5.452548 0.000000 5.424031 4.044345 2.855695 3.593443 4.067274 3.406580 4.711568 2.150290 5.297466 5.355158 5.701029 3.857516 6.136527 1.083450 5.814137 2.651081 6.181109 3.392628 2.148472 5.489388 6.980066 2.973576 5.046787 5.352404 4.833405 5.482075 6.012485 4.942275 0.000000 4.531398 7.364416 3.880304 6.441195 5.261988 5.538509 5.552192 5.450451 3.372848 2.142102 3.852327 6.084545 3.404378 5.921920 1.085278 5.442288 2.148258 6.517785 6.442404 2.737239 4.685871 4.649024 5.138516 8.483872 5.830447 6.444826 4.936767 6.471486 6.200857 0.000000 5.246078 7.164152 4.001011 6.017739 4.249539 6.344622 6.066893 6.015194 3.853726 3.413744 3.384117 7.308473 2.150874 6.729528 2.149782 5.372910 1.084788 7.910130 7.647593 4.688243 2.749731 4.302318 3.733574 7.979276 5.892754 7.041586 4.288701 7.789780 6.799532 2.465581 0.000000 5.144099 5.879040 5.921396 6.212469 7.530357 3.411493 4.645474 3.882347 5.853409 5.794816 6.969292 2.149348 7.923117 3.394331 6.909058 5.368687 7.879822 1.084007 2.155544 4.939575 9.194909 6.221940 8.586464 7.185320 5.519021 4.707133 7.271758 2.473571 4.291817 7.186921 8.775533 0.000000 6.030949 5.571906 4.763592 5.566306 6.398808 3.894634 5.403148 3.406184 6.279609 6.120135 7.117070 3.394825 7.765264 2.147175 6.864117 4.620774 7.636983 2.156703 1.083862 5.617821 8.870599 5.161582 7.332148 6.922881 5.949684 5.858196 7.490293 4.292592 2.472349 7.064757 8.349575 2.490248 0.000000 2.820697 5.859554 4.061716 5.528868 5.829445 3.016621 3.480483 3.532176 2.835584 2.153739 4.152307 2.908573 4.836558 3.892846 3.264237 4.448964 4.459107 3.351664 3.821386 1.093652 6.311132 4.631982 6.510975 7.183828 4.313211 4.085811 4.887063 3.159662 4.683866 3.507440 5.348226 3.867292 4.579738 0.000000 3.907176 7.285077 4.565553 6.726540 6.389904 4.673818 4.918540 4.991675 3.430800 2.149401 4.588093 4.681379 4.850109 5.290169 2.637340 5.616189 4.030568 5.010222 5.306643 1.091639 6.335947 5.363313 6.705542 8.561667 5.610090 5.574600 5.536746 4.863736 5.875469 2.378240 4.697916 5.420960 5.903561 1.773081 0.000000 2.810926 6.851408 5.322031 6.558944 6.809653 4.153191 4.000119 4.934219 2.863334 2.161218 4.185211 4.089227 4.866364 5.543716 3.262423 5.645187 4.473663 4.816062 5.499439 1.094264 6.350172 5.789190 7.378413 8.023515 4.816847 4.399424 4.924245 3.920142 6.353330 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5.350252 3.521519 9.092685 8.606114 6.596125 6.857604 6.865872 1.761416 1.769325 0.000000 5.394469 3.608301 3.148599 2.282158 1.010393 4.954203 4.951651 4.022421 4.672939 5.315231 3.838761 6.288811 3.696657 4.795818 5.197303 2.547163 4.457507 6.808955 6.167258 6.503048 3.510088 2.021676 2.140224 4.054705 4.188223 5.891010 3.769573 7.083581 4.546025 5.993144 4.827114 7.891060 6.884256 6.368701 7.057144 7.265101 4.319237 3.966716 2.612683 0.000000 6.908437 6.041551 2.835777 4.685864 2.106081 6.438604 6.820946 5.288677 5.853428 5.795658 5.306220 7.522176 4.581142 5.470677 5.131485 4.221442 4.485496 7.654620 6.722240 6.826728 4.559085 2.795834 1.092203 6.767912 6.385786 7.886794 5.762706 8.434334 4.863632 5.447225 4.325787 8.643741 7.126020 6.788701 6.943226 7.814484 5.626542 4.345706 4.131685 2.894794 0.000000 5.905942 5.982241 2.802822 4.626794 2.110396 6.065113 6.113917 5.214475 4.680460 4.635992 3.976086 7.216181 2.988302 5.750592 3.802935 4.148112 2.878771 7.615187 6.959475 5.881126 2.968660 2.747343 1.091871 6.701775 5.677017 7.182830 4.544434 7.976272 5.456536 4.244954 2.668519 8.611579 7.556015 6.087796 6.041038 6.769680 4.055175 2.691204 2.842655 2.821598 1.773125 0.000000 6.932781 5.903599 3.840018 4.552933 2.075199 6.825510 6.846242 5.840378 5.865236 6.118914 4.939952 8.085362 4.111437 6.377382 5.457723 4.503673 4.438327 8.481905 7.714787 7.394910 3.535458 3.313981 1.088210 6.308771 6.184684 7.860644 5.162961 8.897269 5.928126 5.995816 4.258882 9.530800 8.285299 7.479303 7.671289 8.252629 4.478564 3.302301 2.911714 2.303161 1.774553 1.777477 0.000000 5.736128 2.018872 6.624959 3.216773 5.792622 4.637397 4.397843 4.609809 6.272675 7.459772 5.991500 5.539583 6.970820 5.495851 8.253664 4.243962 8.045892 6.290787 6.270645 8.096626 7.141974 5.577299 7.202652 1.089379 3.704539 4.383597 5.235317 5.924320 5.844764 9.215450 8.883865 7.129660 7.096683 7.566839 9.059738 8.380702 7.328348 8.092874 6.389035 5.121815 7.783924 7.724933 7.389388 0.000000 6.280725 2.090564 5.975798 2.583811 4.704150 5.146432 5.075780 4.642602 6.440111 7.526192 5.913260 6.253757 6.580891 5.420344 8.049326 3.800241 7.635597 6.846395 6.478455 8.358021 6.512825 4.814093 6.022457 1.092235 4.223705 5.412672 5.243029 6.864901 5.451573 8.978150 8.314515 7.801432 7.217518 7.884696 9.212758 8.834196 6.843890 7.322912 5.588902 3.928256 6.548206 6.716581 6.065936 1.788782 0.000000 5.177231 2.088341 5.984071 2.605271 4.766834 4.701078 4.118183 4.596257 5.414436 6.676652 4.792638 5.895025 5.620844 5.727575 7.276484 3.784434 6.829925 6.808597 6.735638 7.596636 5.563697 4.832113 6.066903 1.092243 3.125002 4.363013 3.925230 6.301528 6.014526 8.297821 7.596609 7.764724 7.649083 7.283550 8.539007 7.913634 5.672288 6.516654 4.782777 3.963448 6.820719 6.511101 6.121210 1.788276 1.795004 0.000000 C19H22N2O3 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 0 304.21489999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;4;5;1;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4759,-1.594,-1.9282;1.5919,2.5718,-1.0653;-.6816,.1598,2.1544;.4666,2.3808,-.2889;-1.6688,2.0089,1.2912;2.0807,-.3971,-.5232;1.35,-.4362,-1.8453;1.6691,.3992,.5595;-.7088,-1.5255,-1.1979;-.9363,-2.5063,-.2218;-1.6549,-.5448,-1.4816;3.1784,-1.2479,-.3516;-2.8719,-.5011,-.7929;2.354,.3245,1.7799;-2.1617,-2.4629,.4474;.5241,1.3442,.4636;-3.1132,-1.479,.1749;3.861,-1.3145,.8588;3.4465,-.523,1.9302;.1083,-3.5442,.0914;-3.8758,.5816,-1.0978;-.6698,1.1194,1.3706;-2.9063,1.8364,2.0396;1.4123,3.7105,-1.9286;.7824,.4718,-2.0372;2.061,-.5705,-2.6602;-1.4405,.195,-2.2451;3.4943,-1.8671,-1.1844;2.0275,.9401,2.6095;-2.3663,-3.2061,1.2114;-4.0466,-1.4678,.7275;4.7108,-1.9788,.9664;3.9706,-.5648,2.878;1.0446,-3.0739,.4048;-.2316,-4.2045,.8916;.3386,-4.1581,-.7847;-4.2024,.533,-2.1414;-4.7586,.4964,-.4614;-3.4391,1.5728,-.9418;-1.6265,2.7055,.5606;-2.7165,1.886,3.1141;-3.3702,.8744,1.8128;-3.5891,2.6377,1.764;2.3489,3.7998,-2.4777;1.2336,4.613,-1.34;.5861,3.5354,-2.6212; 0.3053023 0.2400021 0.1942899 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= 660 RedAO= T EigKep= 1.06D-06 NBF= 660 NBsUse= 656 1.00D-06 EigRej= 8.69D-07 NBFU= 656 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= 683 683 683 683 683 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1072.75760192867 -1072.75760193 1 1.068181046344e+03 -6.876345325263e+03 2.548244013856e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245773026 LenY= 4245304486 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. PT1646.500S Sun May 1 21:38:19 2022 -19.18703 -19.14486 -19.10653 -14.38754 -14.34477 -10.29039 -10.23712 -10.22590 -10.22450 -10.21500 -10.20006 -10.19512 -10.19256 -10.18295 -10.18087 -10.17984 -10.17930 -10.17881 -10.17833 -10.16907 -10.16746 -10.16504 -10.15778 -10.15736 -1.11492 -1.05443 -1.05266 -0.93650 -0.90206 -0.86667 -0.85803 -0.78926 -0.77795 -0.76730 -0.74064 -0.73063 -0.71623 -0.69516 -0.68611 -0.65163 -0.64263 -0.61701 -0.60741 -0.59212 -0.57963 -0.57090 -0.54014 -0.53638 -0.51018 -0.49609 -0.48893 -0.48331 -0.47426 -0.47244 -0.47174 -0.46104 -0.45991 -0.45477 -0.43761 -0.43349 -0.42416 -0.42180 -0.41236 -0.40843 -0.40164 -0.39904 -0.39686 -0.39447 -0.39160 -0.38200 -0.37566 -0.37155 -0.36823 -0.36275 -0.35432 -0.34781 -0.34337 -0.33232 -0.30720 -0.29463 -0.28588 -0.28380 -0.27113 -0.26143 -0.25516 -0.24372 -0.23114 -0.06674 -0.02915 -0.02261 -0.01441 -0.00393 0.00494 0.01286 0.01739 0.02038 0.02799 0.03162 0.03471 0.03612 0.04173 0.04591 0.04843 0.05548 0.05628 0.05691 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0.49754 0.49911 0.51019 0.51606 0.52250 0.52960 0.53418 0.55014 0.55082 0.55937 0.56262 0.56422 0.56964 0.57291 0.57881 0.58190 0.58490 0.58736 0.59880 0.60646 0.60844 0.61319 0.62107 0.62416 0.62997 0.63408 0.63973 0.64322 0.64996 0.65525 0.65702 0.66346 0.66884 0.67266 0.67829 0.68326 0.69028 0.69663 0.70031 0.70267 0.70516 0.70912 0.71201 0.71739 0.72364 0.72633 0.73009 0.73162 0.73494 0.73897 0.74550 0.74790 0.75384 0.75786 0.76003 0.76568 0.77175 0.77354 0.77724 0.78244 0.79179 0.79639 0.79862 0.80484 0.80967 0.81750 0.83030 0.83357 0.83457 0.84537 0.85731 0.86164 0.86863 0.87886 0.88725 0.88843 0.89708 0.89986 0.91872 0.92259 0.92821 0.93215 0.94287 0.94664 0.95113 0.96513 0.97832 0.98078 0.98716 0.99960 1.00458 1.01798 1.02207 1.02521 1.03540 1.04226 1.04395 1.05183 1.06059 1.06900 1.07677 1.08553 1.09034 1.09267 1.10270 1.10852 1.11545 1.12337 1.13426 1.13875 1.14711 1.16085 1.16347 1.18010 1.18579 1.19082 1.20498 1.22826 1.23346 1.26320 1.27545 1.28624 1.29532 1.30238 1.31975 1.32774 1.33907 1.35080 1.35553 1.36524 1.37191 1.37360 1.38831 1.40712 1.41609 1.42312 1.42848 1.44838 1.45216 1.46304 1.47063 1.47415 1.48189 1.49154 1.50027 1.50508 1.51005 1.51449 1.52921 1.53850 1.54069 1.55087 1.55382 1.55914 1.56467 1.57053 1.57611 1.57706 1.58225 1.58470 1.59104 1.60030 1.60268 1.61098 1.62207 1.62740 1.63395 1.64059 1.64702 1.65262 1.65899 1.66293 1.67419 1.68388 1.68668 1.69623 1.70171 1.70940 1.71772 1.72732 1.73847 1.74062 1.74502 1.75566 1.76354 1.76580 1.77624 1.78746 1.79045 1.79201 1.80070 1.81150 1.81356 1.82796 1.83326 1.83814 1.84842 1.85952 1.87280 1.87742 1.88557 1.89738 1.90226 1.90890 1.91338 1.91506 1.92627 1.93123 1.94468 1.95060 1.96382 1.96425 1.96777 1.97345 1.98190 1.98784 2.00142 2.01194 2.01800 2.03642 2.04094 2.04818 2.05846 2.07059 2.08013 2.09142 2.09597 2.10653 2.11558 2.12733 2.13312 2.14330 2.14742 2.15142 2.16992 2.17842 2.18158 2.18721 2.22388 2.23192 2.24559 2.25141 2.27922 2.29903 2.30538 2.31524 2.32581 2.33816 2.34724 2.36005 2.36413 2.40327 2.41130 2.42717 2.43348 2.43776 2.44166 2.45043 2.46968 2.48371 2.48923 2.49792 2.50091 2.51032 2.52030 2.52702 2.54749 2.55803 2.56187 2.56363 2.57902 2.59057 2.59329 2.60258 2.60453 2.61273 2.62015 2.62763 2.64712 2.66014 2.66979 2.67661 2.68280 2.68883 2.71058 2.71591 2.72315 2.73880 2.74927 2.75564 2.76126 2.76798 2.77167 2.78046 2.78952 2.79351 2.80875 2.81418 2.82396 2.82763 2.83553 2.84074 2.85055 2.85476 2.85958 2.87076 2.88140 2.88916 2.89920 2.91341 2.91669 2.92758 2.94181 2.94899 2.95379 2.96590 2.97081 2.98873 3.00164 3.00618 3.01279 3.02076 3.03236 3.04399 3.05161 3.05858 3.08035 3.11026 3.12260 3.13182 3.13716 3.14700 3.18119 3.20033 3.21252 3.22282 3.22995 3.25090 3.25257 3.26763 3.28620 3.32469 3.34490 3.37479 3.38605 3.41205 3.42559 3.44031 3.45323 3.47666 3.55599 3.55959 3.59210 3.60161 3.60948 3.62576 3.65339 3.68839 3.73826 3.78617 3.79295 3.79685 3.80635 3.81708 3.81885 3.83213 3.83793 3.86121 3.88049 3.89638 3.93886 3.96441 4.02613 4.03024 4.03991 4.05751 4.08672 4.09863 4.11401 4.18632 4.19397 4.22845 4.30067 4.30908 4.35927 4.38137 4.39864 4.69793 4.85315 4.86218 4.87552 5.00935 5.05966 5.16823 5.21892 5.30875 5.41321 5.46876 5.74562 5.76909 5.87301 23.64532 23.64928 23.86498 23.87991 23.92568 23.93006 23.94844 23.96063 23.96229 23.97511 23.98572 24.01400 24.04200 24.07624 24.08917 24.09798 24.11167 24.18595 24.18999 35.56051 35.66672 49.92683 49.98547 50.06702 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 O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.144383 0.217135 -0.426627 -0.488441 -0.157192 0.410293 -0.498408 0.620035 -0.345637 0.366079 0.332264 -0.005016 0.568072 -0.302416 -0.546308 -0.121106 -0.779691 -0.529954 -0.327640 -0.568404 -0.571653 -0.052066 -0.302961 -0.285756 0.177239 0.192982 0.163196 0.160171 0.167556 0.149712 0.146389 0.168247 0.168781 0.184808 0.157241 0.181070 0.178226 0.158825 0.172415 0.315079 0.180721 0.190971 0.182145 0.190693 0.178505 0.174810 -0.00000 -0.6501 6.1651 -2.4953 6.6826 -122.4183 -127.4559 -141.9560 -12.0832 -2.8757 -8.8189 8.1918 3.1542 -11.3460 -12.0832 -2.8757 -8.8189 -17.7474 77.6760 -21.7129 4.3030 10.7328 23.8872 24.1762 45.3520 -5.9785 -8.9867 -4073.5389 -2779.1746 -1682.9481 -209.0313 -58.9880 5.9838 -148.2487 -14.8410 -51.1396 -1144.6575 -896.1405 -732.5858 -27.1531 -101.7969 0.2278 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS10 APULGAR 2022-05-01T00:00:00.000 0 Wavefunction dimoxystrobin CONF43 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1072.7576019 RMSD=4.828e-09 Dipole=-1.218457,-1.6485977,-1.6461789 Quadrupole=-8.6420106,12.2653875,-3.6233769,-3.1121931,5.7770807,4.7909016 PG=C01[X(C19H22N2O3)] 0 1.3603904055 1.5866302645 -1.4011848169 0 -2.5084701488 -0.4258376954 -1.9721821923 0 -0.2859741691 -0.9646447728 2.0432232829 0 -1.8611882144 -1.2409087705 -1.0653498092 0 -0.6577779344 -2.7955888892 0.759438327 0 -0.9394254897 1.8102789427 -0.599291414 0 -0.0413488029 1.4676935588 -1.7652826635 0 -1.5356936956 0.8389253079 0.2232715184 0 1.8811454601 0.5635379034 -0.6114895552 0 2.422276418 0.9071833671 0.6357251003 0 1.9118493902 -0.7449521919 -1.0849652002 0 -1.1271518575 3.1614180277 -0.2869901865 0 2.4832616537 -1.7703234927 -0.3238486054 0 -2.2949965994 1.2355044041 1.3324212506 0 3.0052159901 -0.1216461053 1.3793624104 0 -1.4040660952 -0.6190032582 -0.0414270343 0 3.0340578784 -1.4377712955 0.915992427 0 -1.8875772583 3.5522659123 0.8104669625 0 -2.4753373906 2.5834762859 1.6241486274 0 2.3573450531 2.3225765647 1.1447525036 0 2.4879898225 -3.1858454043 -0.8428020614 0 -0.7265299532 -1.480329883 1.0062397927 0 0.0589813555 -3.7025409309 1.6453510062 0 -2.922943838 -1.1907005145 -3.1199258856 0 -0.2373120183 0.4761864915 -2.1677214675 0 -0.1787966192 2.1926956933 -2.5671406465 0 1.4834294824 -0.9687228208 -2.0558615625 0 -0.6634100524 3.9124380601 -0.9176045044 0 -2.7483197118 0.4794081173 1.9622462276 0 3.4294121188 0.111512559 2.3507140043 0 3.4805240913 -2.2128226313 1.5297748532 0 -2.0216418864 4.6052801622 1.0301448177 0 -3.071118611 2.8749926433 2.4813651128 0 1.3218081934 2.6694667766 1.2031020444 0 2.8029808001 2.3959407679 2.1385851045 0 2.8866939342 3.0121736232 0.4801783743 0 3.043863365 -3.2585746106 -1.78288419 0 2.9430983744 -3.8712130551 -0.1253464537 0 1.4689070312 -3.5308466082 -1.042637243 0 -0.9524266127 -3.1234662533 -0.1497217937 0 -0.4162371415 -3.7363778559 2.628168076 0 1.0967329089 -3.3875183241 1.7719017065 0 0.0374528238 -4.6987337691 1.2079304775 0 -3.4420437765 -0.4795349747 -3.7614278821 0 -3.6013543414 -1.992831677 -2.8210591347 0 -2.0527716106 -1.5988279567 -3.6387959271 Gaussian 16 1-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C19H22N2O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.21489999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;4;5;1;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3604,1.5866,-1.4012;-2.5085,-.4258,-1.9722;-.286,-.9646,2.0432;-1.8612,-1.2409,-1.0654;-.6578,-2.7956,.7594;-.9394,1.8103,-.5993;-.0413,1.4677,-1.7653;-1.5357,.8389,.2233;1.8811,.5635,-.6115;2.4223,.9072,.6357;1.9118,-.745,-1.085;-1.1272,3.1614,-.287;2.4833,-1.7703,-.3238;-2.295,1.2355,1.3324;3.0052,-.1216,1.3794;-1.4041,-.619,-.0414;3.0341,-1.4378,.916;-1.8876,3.5523,.8105;-2.4753,2.5835,1.6241;2.3573,2.3226,1.1448;2.488,-3.1858,-.8428;-.7265,-1.4803,1.0062;.059,-3.7025,1.6454;-2.9229,-1.1907,-3.1199;-.2373,.4762,-2.1677;-.1788,2.1927,-2.5671;1.4834,-.9687,-2.0559;-.6634,3.9124,-.9176;-2.7483,.4794,1.9622;3.4294,.1115,2.3507;3.4805,-2.2128,1.5298;-2.0216,4.6053,1.0301;-3.0711,2.875,2.4814;1.3218,2.6695,1.2031;2.803,2.3959,2.1386;2.8867,3.0122,.4802;3.0439,-3.2586,-1.7829;2.9431,-3.8712,-.1253;1.4689,-3.5308,-1.0426;-.9524,-3.1235,-.1497;-.4162,-3.7364,2.6282;1.0967,-3.3875,1.7719;.0375,-4.6987,1.2079;-3.442,-.4795,-3.7614;-3.6014,-1.9928,-2.8211;-2.0528,-1.5988,-3.6388; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/dimoxystrobin/water #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum dimoxystrobin CONF43 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 684 A 660 A 660 1040 684 87 87 2187.2057795535 46 46 46 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0565705669 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.398198 0.000000 4.591674 4.620961 0.000000 4.299573 1.380456 3.495833 0.000000 5.286316 4.062331 2.266870 2.682364 0.000000 2.445855 3.057278 3.887169 3.221274 4.810352 0.000000 1.453130 3.116882 4.525575 3.337401 4.992973 1.511106 0.000000 3.403707 2.714026 2.850770 2.468239 3.777288 1.405587 2.565690 0.000000 1.393385 4.700965 3.752233 4.179363 4.428240 3.083850 2.417586 3.528095 0.000000 2.395465 5.735014 3.580421 5.084882 4.817942 3.693493 3.485464 3.979988 1.402305 0.000000 2.416688 4.519758 3.829394 3.805545 3.769605 3.859385 3.028798 4.013191 1.391858 2.439439 0.000000 3.147897 4.197180 4.812678 4.530467 6.066404 1.399411 2.496602 2.412726 3.987999 4.304813 5.013185 0.000000 3.700085 5.426051 3.731061 4.438958 3.477184 4.960985 4.351568 4.822813 2.427383 2.844915 1.398998 6.112162 0.000000 4.577963 3.704866 3.063016 3.474208 4.388452 2.428879 3.837787 1.401438 4.655157 4.779733 5.240565 2.774076 5.883025 0.000000 3.654463 6.459576 3.461689 5.559789 4.577314 4.817427 4.657934 4.783211 2.386735 1.396891 2.767105 5.534592 2.427241 5.471409 0.000000 3.788929 2.232675 2.390683 1.282242 2.436361 2.535452 3.030343 1.487598 3.537794 4.174767 3.478524 3.798495 4.064064 2.473947 4.659160 0.000000 4.161427 6.331286 3.537953 5.284686 3.936728 5.351120 5.008901 5.152265 2.769052 2.439598 2.396494 6.317862 1.396844 5.976507 1.395611 4.613456 0.000000 4.393680 4.894278 4.948465 5.147223 6.466086 2.433296 3.793216 2.798363 5.015748 5.059826 6.041059 1.391194 6.980033 2.409525 6.144973 4.284740 7.009572 0.000000 4.985895 4.689420 4.190238 4.715560 5.743308 2.810791 4.319435 2.426694 5.296902 5.270063 6.137193 2.409164 6.880259 1.390919 6.116704 3.765321 6.857503 1.395024 0.000000 2.831489 6.398845 4.312796 5.948025 5.952735 3.764682 3.866893 4.266861 2.530883 1.505544 3.818356 3.859438 4.350227 4.781342 2.539489 4.920176 3.827596 4.432070 4.863405 0.000000 4.935564 5.818742 4.577964 4.769450 3.551806 6.063640 5.376239 5.790105 3.805212 4.352384 2.519631 7.325703 1.507660 6.867087 3.820321 4.730643 2.539156 8.202501 8.000346 5.857487 0.000000 4.422349 3.627432 1.239095 2.374080 1.339979 3.667583 4.103858 2.578125 3.687060 3.968940 3.446007 4.835159 3.486545 3.153131 3.988881 1.516095 3.761911 5.168499 4.467064 4.898119 4.081774 0.000000 6.241024 5.514992 2.788077 4.134560 1.456416 6.035430 6.194660 5.018985 5.158783 5.277695 4.431149 7.228747 3.672648 5.479364 4.644767 3.807090 3.809492 7.557668 6.777701 6.468007 3.515389 2.442071 0.000000 5.386519 1.440180 5.801967 2.313251 4.770336 4.392473 4.147976 4.149797 5.696392 6.861298 5.264502 5.494664 6.114006 5.109225 7.518614 3.480084 7.199691 6.246255 6.078734 7.642778 6.200331 4.683307 6.157035 0.000000 2.091248 2.451539 4.450890 2.607799 4.410167 2.175486 1.087863 2.744854 2.630086 3.888249 2.698599 3.396974 3.980979 4.130572 4.842850 2.661181 4.886142 4.588600 4.881363 4.594985 4.753226 3.760495 5.664722 3.301185 0.000000 2.023824 3.555007 5.588894 4.107975 6.014859 2.144115 1.089723 3.385301 3.274460 4.321628 3.898387 2.652713 5.274887 4.538844 5.573957 3.973181 5.969501 4.022014 4.795176 4.497448 6.246103 5.153657 7.249513 4.391274 1.763339 0.000000 2.640752 4.029515 4.464673 3.498809 3.980970 3.964174 2.888860 4.192510 2.142945 3.412491 1.084554 5.196355 2.154553 5.533135 3.851511 3.538062 3.384726 6.326047 6.467799 4.673362 2.719612 3.810791 4.816823 4.538462 2.249717 3.608181 0.000000 3.120737 4.830840 5.717945 5.292777 6.914487 2.143964 2.661258 3.392485 4.217061 4.578848 5.324590 1.084787 6.522873 3.858842 5.916816 4.674422 6.757077 2.148148 3.392599 3.988225 7.766759 5.726003 8.067124 5.999811 3.681328 2.431735 5.452548 0.000000 5.424031 4.044345 2.855695 3.593443 4.067274 3.406580 4.711568 2.150290 5.297466 5.355158 5.701029 3.857516 6.136527 1.083450 5.814137 2.651081 6.181109 3.392628 2.148472 5.489388 6.980066 2.973576 5.046787 5.352404 4.833405 5.482075 6.012485 4.942275 0.000000 4.531398 7.364416 3.880304 6.441195 5.261988 5.538509 5.552192 5.450451 3.372848 2.142102 3.852327 6.084545 3.404378 5.921920 1.085278 5.442288 2.148258 6.517785 6.442404 2.737239 4.685871 4.649024 5.138516 8.483872 5.830447 6.444826 4.936767 6.471486 6.200857 0.000000 5.246078 7.164152 4.001011 6.017739 4.249539 6.344622 6.066893 6.015194 3.853726 3.413744 3.384117 7.308473 2.150874 6.729528 2.149782 5.372910 1.084788 7.910130 7.647593 4.688243 2.749731 4.302318 3.733574 7.979276 5.892754 7.041586 4.288701 7.789780 6.799532 2.465581 0.000000 5.144099 5.879040 5.921396 6.212469 7.530357 3.411493 4.645474 3.882347 5.853409 5.794816 6.969292 2.149348 7.923117 3.394331 6.909058 5.368687 7.879822 1.084007 2.155544 4.939575 9.194909 6.221940 8.586464 7.185320 5.519021 4.707133 7.271758 2.473571 4.291817 7.186921 8.775533 0.000000 6.030949 5.571906 4.763592 5.566306 6.398808 3.894634 5.403148 3.406184 6.279609 6.120135 7.117070 3.394825 7.765264 2.147175 6.864117 4.620774 7.636983 2.156703 1.083862 5.617821 8.870599 5.161582 7.332148 6.922881 5.949684 5.858196 7.490293 4.292592 2.472349 7.064757 8.349575 2.490248 0.000000 2.820697 5.859554 4.061716 5.528868 5.829445 3.016621 3.480483 3.532176 2.835584 2.153739 4.152307 2.908573 4.836558 3.892846 3.264237 4.448964 4.459107 3.351664 3.821386 1.093652 6.311132 4.631982 6.510975 7.183828 4.313211 4.085811 4.887063 3.159662 4.683866 3.507440 5.348226 3.867292 4.579738 0.000000 3.907176 7.285077 4.565553 6.726540 6.389904 4.673818 4.918540 4.991675 3.430800 2.149401 4.588093 4.681379 4.850109 5.290169 2.637340 5.616189 4.030568 5.010222 5.306643 1.091639 6.335947 5.363313 6.705542 8.561667 5.610090 5.574600 5.536746 4.863736 5.875469 2.378240 4.697916 5.420960 5.903561 1.773081 0.000000 2.810926 6.851408 5.322031 6.558944 6.809653 4.153191 4.000119 4.934219 2.863334 2.161218 4.185211 4.089227 4.866364 5.543716 3.262423 5.645187 4.473663 4.816062 5.499439 1.094264 6.350172 5.789190 7.378413 8.023515 4.816847 4.399424 4.924245 3.920142 6.353330 3.493892 5.362357 5.189625 6.286422 1.757536 1.771176 0.000000 5.143519 6.236076 5.566779 5.352136 4.514411 6.554446 5.644152 6.464249 4.163247 4.856911 2.843738 7.800729 2.158229 7.642336 4.454393 5.457480 3.255665 8.799553 8.729204 6.339686 1.094550 5.015699 4.567212 6.454965 4.986246 6.380983 2.784402 8.118867 7.845247 5.347221 3.501140 9.767942 9.653884 6.857351 6.885455 6.668466 0.000000 5.824155 6.708279 4.855692 5.557272 3.860845 6.897678 6.332475 6.508957 4.585967 4.866576 3.428972 8.127175 2.159766 7.459309 4.040700 5.429710 2.648452 8.906133 8.607159 6.349747 1.091602 4.523603 3.388503 7.110774 5.760746 7.244279 3.779150 8.615091 7.461782 4.714815 2.403854 9.891145 9.406224 6.868322 6.665001 6.910199 1.770003 0.000000 5.131170 5.130757 4.380358 4.041518 2.882858 5.875733 5.271479 5.452069 4.137610 4.839620 2.821205 7.217820 2.155229 6.521194 4.455219 4.211321 3.266021 8.054220 7.749436 6.311621 1.094299 3.636270 3.040173 5.392566 4.498145 6.148006 2.755234 7.743700 6.549540 5.350252 3.521519 9.092685 8.606114 6.596125 6.857604 6.865872 1.761416 1.769325 0.000000 5.394469 3.608301 3.148599 2.282158 1.010393 4.954203 4.951651 4.022421 4.672939 5.315231 3.838761 6.288811 3.696657 4.795818 5.197303 2.547163 4.457507 6.808955 6.167258 6.503048 3.510088 2.021676 2.140224 4.054705 4.188223 5.891010 3.769573 7.083581 4.546025 5.993144 4.827114 7.891060 6.884256 6.368701 7.057144 7.265101 4.319237 3.966716 2.612683 0.000000 6.908437 6.041551 2.835777 4.685864 2.106081 6.438604 6.820946 5.288677 5.853428 5.795658 5.306220 7.522176 4.581142 5.470677 5.131485 4.221442 4.485496 7.654620 6.722240 6.826728 4.559085 2.795834 1.092203 6.767912 6.385786 7.886794 5.762706 8.434334 4.863632 5.447225 4.325787 8.643741 7.126020 6.788701 6.943226 7.814484 5.626542 4.345706 4.131685 2.894794 0.000000 5.905942 5.982241 2.802822 4.626794 2.110396 6.065113 6.113917 5.214475 4.680460 4.635992 3.976086 7.216181 2.988302 5.750592 3.802935 4.148112 2.878771 7.615187 6.959475 5.881126 2.968660 2.747343 1.091871 6.701775 5.677017 7.182830 4.544434 7.976272 5.456536 4.244954 2.668519 8.611579 7.556015 6.087796 6.041038 6.769680 4.055175 2.691204 2.842655 2.821598 1.773125 0.000000 6.932781 5.903599 3.840018 4.552933 2.075199 6.825510 6.846242 5.840378 5.865236 6.118914 4.939952 8.085362 4.111437 6.377382 5.457723 4.503673 4.438327 8.481905 7.714787 7.394910 3.535458 3.313981 1.088210 6.308771 6.184684 7.860644 5.162961 8.897269 5.928126 5.995816 4.258882 9.530800 8.285299 7.479303 7.671289 8.252629 4.478564 3.302301 2.911714 2.303161 1.774553 1.777477 0.000000 5.736128 2.018872 6.624959 3.216773 5.792622 4.637397 4.397843 4.609809 6.272675 7.459772 5.991500 5.539583 6.970820 5.495851 8.253664 4.243962 8.045892 6.290787 6.270645 8.096626 7.141974 5.577299 7.202652 1.089379 3.704539 4.383597 5.235317 5.924320 5.844764 9.215450 8.883865 7.129660 7.096683 7.566839 9.059738 8.380702 7.328348 8.092874 6.389035 5.121815 7.783924 7.724933 7.389388 0.000000 6.280725 2.090564 5.975798 2.583811 4.704150 5.146432 5.075780 4.642602 6.440111 7.526192 5.913260 6.253757 6.580891 5.420344 8.049326 3.800241 7.635597 6.846395 6.478455 8.358021 6.512825 4.814093 6.022457 1.092235 4.223705 5.412672 5.243029 6.864901 5.451573 8.978150 8.314515 7.801432 7.217518 7.884696 9.212758 8.834196 6.843890 7.322912 5.588902 3.928256 6.548206 6.716581 6.065936 1.788782 0.000000 5.177231 2.088341 5.984071 2.605271 4.766834 4.701078 4.118183 4.596257 5.414436 6.676652 4.792638 5.895025 5.620844 5.727575 7.276484 3.784434 6.829925 6.808597 6.735638 7.596636 5.563697 4.832113 6.066903 1.092243 3.125002 4.363013 3.925230 6.301528 6.014526 8.297821 7.596609 7.764724 7.649083 7.283550 8.539007 7.913634 5.672288 6.516654 4.782777 3.963448 6.820719 6.511101 6.121210 1.788276 1.795004 0.000000 C19H22N2O3 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 0 304.21489999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;4;5;1;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4759,-1.594,-1.9282;1.5919,2.5718,-1.0653;-.6816,.1598,2.1544;.4666,2.3808,-.2889;-1.6688,2.0089,1.2912;2.0807,-.3971,-.5232;1.35,-.4362,-1.8453;1.6691,.3992,.5595;-.7088,-1.5255,-1.1979;-.9363,-2.5063,-.2218;-1.6549,-.5448,-1.4816;3.1784,-1.2479,-.3516;-2.8719,-.5011,-.7929;2.354,.3245,1.7799;-2.1617,-2.4629,.4474;.5241,1.3442,.4636;-3.1132,-1.479,.1749;3.861,-1.3145,.8588;3.4465,-.523,1.9302;.1083,-3.5442,.0914;-3.8758,.5816,-1.0978;-.6698,1.1194,1.3706;-2.9063,1.8364,2.0396;1.4123,3.7105,-1.9286;.7824,.4718,-2.0372;2.061,-.5705,-2.6602;-1.4405,.195,-2.2451;3.4943,-1.8671,-1.1844;2.0275,.9401,2.6095;-2.3663,-3.2061,1.2114;-4.0466,-1.4678,.7275;4.7108,-1.9788,.9664;3.9706,-.5648,2.878;1.0446,-3.0739,.4048;-.2316,-4.2045,.8916;.3386,-4.1581,-.7847;-4.2024,.533,-2.1414;-4.7586,.4964,-.4614;-3.4391,1.5728,-.9418;-1.6265,2.7055,.5606;-2.7165,1.886,3.1141;-3.3702,.8744,1.8128;-3.5891,2.6377,1.764;2.3489,3.7998,-2.4777;1.2336,4.613,-1.34;.5861,3.5354,-2.6212; 0.3053023 0.2400021 0.1942899 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= 660 RedAO= T EigKep= 1.06D-06 NBF= 660 NBsUse= 656 1.00D-06 EigRej= 8.69D-07 NBFU= 656 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= 683 683 683 683 683 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1072.75760192866 -1072.75760193 1 1.068181046344e+03 -6.876345325264e+03 2.548244013856e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245773026 LenY= 4245304486 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. 1 Singlet-A 3.7938 326.80 0.0083 0.000 87 88 0.70541 -1072.61818097 2 Singlet-A 4.1398 299.49 0.0256 0.000 86 88 0.70222 3 Singlet-A 4.4224 280.36 0.0142 0.000 81 88 0.19006 82 88 -0.26328 84 88 0.60761 4 Singlet-A 4.4594 278.03 0.0645 0.000 83 88 -0.11261 85 88 0.68063 5 Singlet-A 4.7473 261.17 0.0131 0.000 81 88 -0.34538 82 88 0.34855 83 88 0.35335 84 88 0.29623 85 89 -0.10857 6 Singlet-A 4.8106 257.73 0.0194 0.000 81 88 -0.11456 83 88 -0.11155 87 89 0.65337 7 Singlet-A 4.8486 255.71 0.0703 0.000 81 88 0.25356 82 88 -0.21221 83 88 0.56467 87 89 0.18975 8 Singlet-A 4.9808 248.92 0.0140 0.000 86 89 0.21328 86 92 -0.26220 87 89 0.12201 87 90 0.41256 87 91 0.43048 9 Singlet-A 5.0785 244.13 0.0040 0.000 85 89 -0.12232 86 90 0.10719 86 92 0.13750 87 90 0.53251 87 91 -0.36869 10 Singlet-A 5.1333 241.53 0.0207 0.000 79 88 0.58066 81 88 -0.22650 82 88 -0.26462 86 89 -0.10505 PT48313.600S Sun May 1 22:12:04 2022 -19.18703 -19.14486 -19.10653 -14.38754 -14.34477 -10.29039 -10.23712 -10.22590 -10.22450 -10.21500 -10.20006 -10.19512 -10.19256 -10.18295 -10.18087 -10.17984 -10.17930 -10.17881 -10.17833 -10.16907 -10.16746 -10.16504 -10.15778 -10.15736 -1.11492 -1.05443 -1.05266 -0.93650 -0.90206 -0.86667 -0.85803 -0.78926 -0.77795 -0.76730 -0.74064 -0.73063 -0.71623 -0.69516 -0.68611 -0.65163 -0.64263 -0.61701 -0.60741 -0.59212 -0.57963 -0.57090 -0.54014 -0.53638 -0.51018 -0.49609 -0.48893 -0.48331 -0.47426 -0.47244 -0.47174 -0.46104 -0.45991 -0.45477 -0.43761 -0.43349 -0.42416 -0.42180 -0.41236 -0.40843 -0.40164 -0.39904 -0.39686 -0.39447 -0.39160 -0.38200 -0.37566 -0.37155 -0.36823 -0.36275 -0.35432 -0.34781 -0.34337 -0.33232 -0.30720 -0.29463 -0.28588 -0.28380 -0.27113 -0.26143 -0.25516 -0.24372 -0.23114 -0.06674 -0.02915 -0.02261 -0.01441 -0.00393 0.00494 0.01286 0.01739 0.02038 0.02799 0.03162 0.03471 0.03612 0.04173 0.04591 0.04843 0.05548 0.05628 0.05691 0.06204 0.06721 0.06807 0.07201 0.07615 0.08037 0.08185 0.08226 0.08954 0.09574 0.09732 0.09947 0.10156 0.10593 0.11177 0.11320 0.11576 0.11703 0.12113 0.12596 0.12960 0.13430 0.13601 0.13970 0.14303 0.14550 0.14731 0.14991 0.15650 0.15737 0.15870 0.16344 0.16523 0.16910 0.17088 0.17480 0.17695 0.17808 0.18088 0.18499 0.18778 0.18856 0.19290 0.19547 0.19662 0.19994 0.20302 0.20478 0.20743 0.21180 0.21404 0.21490 0.21678 0.21823 0.22032 0.22406 0.22512 0.22801 0.23103 0.23513 0.23813 0.23918 0.24071 0.24435 0.24652 0.24864 0.25329 0.25485 0.25917 0.26167 0.26395 0.26682 0.26987 0.27118 0.27396 0.27552 0.27841 0.28120 0.28651 0.28993 0.29168 0.29533 0.29717 0.29879 0.30075 0.30572 0.31108 0.31326 0.31673 0.31909 0.32465 0.32608 0.33114 0.33436 0.33510 0.33784 0.34584 0.34811 0.35126 0.35871 0.35977 0.36400 0.36913 0.37317 0.37827 0.38064 0.38488 0.39215 0.39493 0.39716 0.40582 0.40781 0.41104 0.41856 0.42051 0.42800 0.43229 0.43959 0.44129 0.45440 0.46274 0.46644 0.47438 0.48420 0.49194 0.49754 0.49911 0.51019 0.51606 0.52250 0.52960 0.53418 0.55014 0.55082 0.55937 0.56262 0.56422 0.56964 0.57291 0.57881 0.58190 0.58490 0.58736 0.59880 0.60646 0.60844 0.61319 0.62107 0.62416 0.62997 0.63408 0.63973 0.64322 0.64996 0.65525 0.65702 0.66346 0.66884 0.67266 0.67829 0.68326 0.69028 0.69663 0.70031 0.70267 0.70516 0.70912 0.71201 0.71739 0.72364 0.72633 0.73009 0.73162 0.73494 0.73897 0.74550 0.74790 0.75384 0.75786 0.76003 0.76568 0.77175 0.77354 0.77724 0.78244 0.79179 0.79639 0.79862 0.80484 0.80967 0.81750 0.83030 0.83357 0.83457 0.84537 0.85731 0.86164 0.86863 0.87886 0.88725 0.88843 0.89708 0.89986 0.91872 0.92259 0.92821 0.93215 0.94287 0.94664 0.95113 0.96513 0.97832 0.98078 0.98716 0.99960 1.00458 1.01798 1.02207 1.02521 1.03540 1.04226 1.04395 1.05183 1.06059 1.06900 1.07677 1.08553 1.09034 1.09267 1.10270 1.10852 1.11545 1.12337 1.13426 1.13875 1.14711 1.16085 1.16347 1.18010 1.18579 1.19082 1.20498 1.22826 1.23346 1.26320 1.27545 1.28624 1.29532 1.30238 1.31975 1.32774 1.33907 1.35080 1.35553 1.36524 1.37191 1.37360 1.38831 1.40712 1.41609 1.42312 1.42848 1.44838 1.45216 1.46304 1.47063 1.47415 1.48189 1.49154 1.50027 1.50508 1.51005 1.51449 1.52921 1.53850 1.54069 1.55087 1.55382 1.55914 1.56467 1.57053 1.57611 1.57706 1.58225 1.58470 1.59104 1.60030 1.60268 1.61098 1.62207 1.62740 1.63395 1.64059 1.64702 1.65262 1.65899 1.66293 1.67419 1.68388 1.68668 1.69623 1.70171 1.70940 1.71772 1.72732 1.73847 1.74062 1.74502 1.75566 1.76354 1.76580 1.77624 1.78746 1.79045 1.79201 1.80070 1.81150 1.81356 1.82796 1.83326 1.83814 1.84842 1.85952 1.87280 1.87742 1.88557 1.89738 1.90226 1.90890 1.91338 1.91506 1.92627 1.93123 1.94468 1.95060 1.96382 1.96425 1.96777 1.97345 1.98190 1.98784 2.00142 2.01194 2.01800 2.03642 2.04094 2.04818 2.05846 2.07059 2.08013 2.09142 2.09597 2.10653 2.11558 2.12733 2.13312 2.14330 2.14742 2.15142 2.16992 2.17842 2.18158 2.18721 2.22388 2.23192 2.24559 2.25141 2.27922 2.29903 2.30538 2.31524 2.32581 2.33816 2.34724 2.36005 2.36413 2.40327 2.41130 2.42717 2.43348 2.43776 2.44166 2.45043 2.46968 2.48371 2.48923 2.49792 2.50091 2.51032 2.52030 2.52702 2.54749 2.55803 2.56187 2.56363 2.57902 2.59057 2.59329 2.60258 2.60453 2.61273 2.62015 2.62763 2.64712 2.66014 2.66979 2.67661 2.68280 2.68883 2.71058 2.71591 2.72315 2.73880 2.74927 2.75564 2.76126 2.76798 2.77167 2.78046 2.78952 2.79351 2.80875 2.81418 2.82396 2.82763 2.83553 2.84074 2.85055 2.85476 2.85958 2.87076 2.88140 2.88916 2.89920 2.91341 2.91669 2.92758 2.94181 2.94899 2.95379 2.96590 2.97081 2.98873 3.00164 3.00618 3.01279 3.02076 3.03236 3.04399 3.05161 3.05858 3.08035 3.11026 3.12260 3.13182 3.13716 3.14700 3.18119 3.20033 3.21252 3.22282 3.22995 3.25090 3.25257 3.26763 3.28620 3.32469 3.34490 3.37479 3.38605 3.41205 3.42559 3.44031 3.45323 3.47666 3.55599 3.55959 3.59210 3.60161 3.60948 3.62576 3.65339 3.68839 3.73826 3.78617 3.79295 3.79685 3.80635 3.81708 3.81885 3.83213 3.83793 3.86121 3.88049 3.89638 3.93886 3.96441 4.02613 4.03024 4.03991 4.05751 4.08672 4.09863 4.11401 4.18632 4.19397 4.22845 4.30067 4.30908 4.35927 4.38137 4.39864 4.69793 4.85315 4.86218 4.87552 5.00935 5.05966 5.16823 5.21892 5.30875 5.41321 5.46876 5.74562 5.76909 5.87301 23.64532 23.64928 23.86498 23.87991 23.92568 23.93006 23.94844 23.96063 23.96229 23.97511 23.98572 24.01400 24.04200 24.07624 24.08917 24.09798 24.11167 24.18595 24.18999 35.56051 35.66672 49.92683 49.98547 50.06702 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 O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.144383 0.217135 -0.426627 -0.488441 -0.157192 0.410293 -0.498408 0.620035 -0.345637 0.366079 0.332263 -0.005016 0.568072 -0.302416 -0.546308 -0.121106 -0.779691 -0.529954 -0.327640 -0.568404 -0.571653 -0.052066 -0.302961 -0.285756 0.177239 0.192982 0.163196 0.160171 0.167556 0.149712 0.146389 0.168247 0.168781 0.184808 0.157241 0.181070 0.178226 0.158825 0.172415 0.315079 0.180721 0.190971 0.182145 0.190693 0.178505 0.174810 -0.00000 -0.6501 6.1651 -2.4953 6.6826 -122.4183 -127.4559 -141.9560 -12.0832 -2.8757 -8.8189 8.1918 3.1542 -11.3460 -12.0832 -2.8757 -8.8189 -17.7474 77.6760 -21.7129 4.3030 10.7328 23.8872 24.1762 45.3520 -5.9785 -8.9867 -4073.5389 -2779.1746 -1682.9481 -209.0313 -58.9880 5.9838 -148.2487 -14.8410 -51.1396 -1144.6575 -896.1405 -732.5858 -27.1531 -101.7969 0.2278 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS10 APULGAR 2022-05-01T00:00:00.000 0 Electronicspectrum dimoxystrobin CONF43 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1072.7576019 RMSD=4.668e-09 PG=C01 [X(C19H22N2O3)] 0 1.3603904055 1.5866302645 -1.4011848169 0 -2.5084701488 -0.4258376954 -1.9721821923 0 -0.2859741691 -0.9646447728 2.0432232829 0 -1.8611882144 -1.2409087705 -1.0653498092 0 -0.6577779344 -2.7955888892 0.759438327 0 -0.9394254897 1.8102789427 -0.599291414 0 -0.0413488029 1.4676935588 -1.7652826635 0 -1.5356936956 0.8389253079 0.2232715184 0 1.8811454601 0.5635379034 -0.6114895552 0 2.422276418 0.9071833671 0.6357251003 0 1.9118493902 -0.7449521919 -1.0849652002 0 -1.1271518575 3.1614180277 -0.2869901865 0 2.4832616537 -1.7703234927 -0.3238486054 0 -2.2949965994 1.2355044041 1.3324212506 0 3.0052159901 -0.1216461053 1.3793624104 0 -1.4040660952 -0.6190032582 -0.0414270343 0 3.0340578784 -1.4377712955 0.915992427 0 -1.8875772583 3.5522659123 0.8104669625 0 -2.4753373906 2.5834762859 1.6241486274 0 2.3573450531 2.3225765647 1.1447525036 0 2.4879898225 -3.1858454043 -0.8428020614 0 -0.7265299532 -1.480329883 1.0062397927 0 0.0589813555 -3.7025409309 1.6453510062 0 -2.922943838 -1.1907005145 -3.1199258856 0 -0.2373120183 0.4761864915 -2.1677214675 0 -0.1787966192 2.1926956933 -2.5671406465 0 1.4834294824 -0.9687228208 -2.0558615625 0 -0.6634100524 3.9124380601 -0.9176045044 0 -2.7483197118 0.4794081173 1.9622462276 0 3.4294121188 0.111512559 2.3507140043 0 3.4805240913 -2.2128226313 1.5297748532 0 -2.0216418864 4.6052801622 1.0301448177 0 -3.071118611 2.8749926433 2.4813651128 0 1.3218081934 2.6694667766 1.2031020444 0 2.8029808001 2.3959407679 2.1385851045 0 2.8866939342 3.0121736232 0.4801783743 0 3.043863365 -3.2585746106 -1.78288419 0 2.9430983744 -3.8712130551 -0.1253464537 0 1.4689070312 -3.5308466082 -1.042637243 0 -0.9524266127 -3.1234662533 -0.1497217937 0 -0.4162371415 -3.7363778559 2.628168076 0 1.0967329089 -3.3875183241 1.7719017065 0 0.0374528238 -4.6987337691 1.2079304775 0 -3.4420437765 -0.4795349747 -3.7614278821 0 -3.6013543414 -1.992831677 -2.8210591347 0 -2.0527716106 -1.5988279567 -3.6387959271 Gaussian 16 1-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C19H22N2O3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.21489999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;4;5;1;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3604,1.5866,-1.4012;-2.5085,-.4258,-1.9722;-.286,-.9646,2.0432;-1.8612,-1.2409,-1.0654;-.6578,-2.7956,.7594;-.9394,1.8103,-.5993;-.0413,1.4677,-1.7653;-1.5357,.8389,.2233;1.8811,.5635,-.6115;2.4223,.9072,.6357;1.9118,-.745,-1.085;-1.1272,3.1614,-.287;2.4833,-1.7703,-.3238;-2.295,1.2355,1.3324;3.0052,-.1216,1.3794;-1.4041,-.619,-.0414;3.0341,-1.4378,.916;-1.8876,3.5523,.8105;-2.4753,2.5835,1.6241;2.3573,2.3226,1.1448;2.488,-3.1858,-.8428;-.7265,-1.4803,1.0062;.059,-3.7025,1.6454;-2.9229,-1.1907,-3.1199;-.2373,.4762,-2.1677;-.1788,2.1927,-2.5671;1.4834,-.9687,-2.0559;-.6634,3.9124,-.9176;-2.7483,.4794,1.9622;3.4294,.1115,2.3507;3.4805,-2.2128,1.5298;-2.0216,4.6053,1.0301;-3.0711,2.875,2.4814;1.3218,2.6695,1.2031;2.803,2.3959,2.1386;2.8867,3.0122,.4802;3.0439,-3.2586,-1.7829;2.9431,-3.8712,-.1253;1.4689,-3.5308,-1.0426;-.9524,-3.1235,-.1497;-.4162,-3.7364,2.6282;1.0967,-3.3875,1.7719;.0375,-4.6987,1.2079;-3.442,-.4795,-3.7614;-3.6014,-1.9928,-2.8211;-2.0528,-1.5988,-3.6388; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/dimoxystrobin/water #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point dimoxystrobin CONF43 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1278 A 1134 A 1134 1634 1278 87 87 2187.2057795535 46 46 46 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0565705669 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.398198 0.000000 4.591674 4.620961 0.000000 4.299573 1.380456 3.495833 0.000000 5.286316 4.062331 2.266870 2.682364 0.000000 2.445855 3.057278 3.887169 3.221274 4.810352 0.000000 1.453130 3.116882 4.525575 3.337401 4.992973 1.511106 0.000000 3.403707 2.714026 2.850770 2.468239 3.777288 1.405587 2.565690 0.000000 1.393385 4.700965 3.752233 4.179363 4.428240 3.083850 2.417586 3.528095 0.000000 2.395465 5.735014 3.580421 5.084882 4.817942 3.693493 3.485464 3.979988 1.402305 0.000000 2.416688 4.519758 3.829394 3.805545 3.769605 3.859385 3.028798 4.013191 1.391858 2.439439 0.000000 3.147897 4.197180 4.812678 4.530467 6.066404 1.399411 2.496602 2.412726 3.987999 4.304813 5.013185 0.000000 3.700085 5.426051 3.731061 4.438958 3.477184 4.960985 4.351568 4.822813 2.427383 2.844915 1.398998 6.112162 0.000000 4.577963 3.704866 3.063016 3.474208 4.388452 2.428879 3.837787 1.401438 4.655157 4.779733 5.240565 2.774076 5.883025 0.000000 3.654463 6.459576 3.461689 5.559789 4.577314 4.817427 4.657934 4.783211 2.386735 1.396891 2.767105 5.534592 2.427241 5.471409 0.000000 3.788929 2.232675 2.390683 1.282242 2.436361 2.535452 3.030343 1.487598 3.537794 4.174767 3.478524 3.798495 4.064064 2.473947 4.659160 0.000000 4.161427 6.331286 3.537953 5.284686 3.936728 5.351120 5.008901 5.152265 2.769052 2.439598 2.396494 6.317862 1.396844 5.976507 1.395611 4.613456 0.000000 4.393680 4.894278 4.948465 5.147223 6.466086 2.433296 3.793216 2.798363 5.015748 5.059826 6.041059 1.391194 6.980033 2.409525 6.144973 4.284740 7.009572 0.000000 4.985895 4.689420 4.190238 4.715560 5.743308 2.810791 4.319435 2.426694 5.296902 5.270063 6.137193 2.409164 6.880259 1.390919 6.116704 3.765321 6.857503 1.395024 0.000000 2.831489 6.398845 4.312796 5.948025 5.952735 3.764682 3.866893 4.266861 2.530883 1.505544 3.818356 3.859438 4.350227 4.781342 2.539489 4.920176 3.827596 4.432070 4.863405 0.000000 4.935564 5.818742 4.577964 4.769450 3.551806 6.063640 5.376239 5.790105 3.805212 4.352384 2.519631 7.325703 1.507660 6.867087 3.820321 4.730643 2.539156 8.202501 8.000346 5.857487 0.000000 4.422349 3.627432 1.239095 2.374080 1.339979 3.667583 4.103858 2.578125 3.687060 3.968940 3.446007 4.835159 3.486545 3.153131 3.988881 1.516095 3.761911 5.168499 4.467064 4.898119 4.081774 0.000000 6.241024 5.514992 2.788077 4.134560 1.456416 6.035430 6.194660 5.018985 5.158783 5.277695 4.431149 7.228747 3.672648 5.479364 4.644767 3.807090 3.809492 7.557668 6.777701 6.468007 3.515389 2.442071 0.000000 5.386519 1.440180 5.801967 2.313251 4.770336 4.392473 4.147976 4.149797 5.696392 6.861298 5.264502 5.494664 6.114006 5.109225 7.518614 3.480084 7.199691 6.246255 6.078734 7.642778 6.200331 4.683307 6.157035 0.000000 2.091248 2.451539 4.450890 2.607799 4.410167 2.175486 1.087863 2.744854 2.630086 3.888249 2.698599 3.396974 3.980979 4.130572 4.842850 2.661181 4.886142 4.588600 4.881363 4.594985 4.753226 3.760495 5.664722 3.301185 0.000000 2.023824 3.555007 5.588894 4.107975 6.014859 2.144115 1.089723 3.385301 3.274460 4.321628 3.898387 2.652713 5.274887 4.538844 5.573957 3.973181 5.969501 4.022014 4.795176 4.497448 6.246103 5.153657 7.249513 4.391274 1.763339 0.000000 2.640752 4.029515 4.464673 3.498809 3.980970 3.964174 2.888860 4.192510 2.142945 3.412491 1.084554 5.196355 2.154553 5.533135 3.851511 3.538062 3.384726 6.326047 6.467799 4.673362 2.719612 3.810791 4.816823 4.538462 2.249717 3.608181 0.000000 3.120737 4.830840 5.717945 5.292777 6.914487 2.143964 2.661258 3.392485 4.217061 4.578848 5.324590 1.084787 6.522873 3.858842 5.916816 4.674422 6.757077 2.148148 3.392599 3.988225 7.766759 5.726003 8.067124 5.999811 3.681328 2.431735 5.452548 0.000000 5.424031 4.044345 2.855695 3.593443 4.067274 3.406580 4.711568 2.150290 5.297466 5.355158 5.701029 3.857516 6.136527 1.083450 5.814137 2.651081 6.181109 3.392628 2.148472 5.489388 6.980066 2.973576 5.046787 5.352404 4.833405 5.482075 6.012485 4.942275 0.000000 4.531398 7.364416 3.880304 6.441195 5.261988 5.538509 5.552192 5.450451 3.372848 2.142102 3.852327 6.084545 3.404378 5.921920 1.085278 5.442288 2.148258 6.517785 6.442404 2.737239 4.685871 4.649024 5.138516 8.483872 5.830447 6.444826 4.936767 6.471486 6.200857 0.000000 5.246078 7.164152 4.001011 6.017739 4.249539 6.344622 6.066893 6.015194 3.853726 3.413744 3.384117 7.308473 2.150874 6.729528 2.149782 5.372910 1.084788 7.910130 7.647593 4.688243 2.749731 4.302318 3.733574 7.979276 5.892754 7.041586 4.288701 7.789780 6.799532 2.465581 0.000000 5.144099 5.879040 5.921396 6.212469 7.530357 3.411493 4.645474 3.882347 5.853409 5.794816 6.969292 2.149348 7.923117 3.394331 6.909058 5.368687 7.879822 1.084007 2.155544 4.939575 9.194909 6.221940 8.586464 7.185320 5.519021 4.707133 7.271758 2.473571 4.291817 7.186921 8.775533 0.000000 6.030949 5.571906 4.763592 5.566306 6.398808 3.894634 5.403148 3.406184 6.279609 6.120135 7.117070 3.394825 7.765264 2.147175 6.864117 4.620774 7.636983 2.156703 1.083862 5.617821 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;4;5;1;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4759,-1.594,-1.9282;1.5919,2.5718,-1.0653;-.6816,.1598,2.1544;.4666,2.3808,-.2889;-1.6688,2.0089,1.2912;2.0807,-.3971,-.5232;1.35,-.4362,-1.8453;1.6691,.3992,.5595;-.7088,-1.5255,-1.1979;-.9363,-2.5063,-.2218;-1.6549,-.5448,-1.4816;3.1784,-1.2479,-.3516;-2.8719,-.5011,-.7929;2.354,.3245,1.7799;-2.1617,-2.4629,.4474;.5241,1.3442,.4636;-3.1132,-1.479,.1749;3.861,-1.3145,.8588;3.4465,-.523,1.9302;.1083,-3.5442,.0914;-3.8758,.5816,-1.0978;-.6698,1.1194,1.3706;-2.9063,1.8364,2.0396;1.4123,3.7105,-1.9286;.7824,.4718,-2.0372;2.061,-.5705,-2.6602;-1.4405,.195,-2.2451;3.4943,-1.8671,-1.1844;2.0275,.9401,2.6095;-2.3663,-3.2061,1.2114;-4.0466,-1.4678,.7275;4.7108,-1.9788,.9664;3.9706,-.5648,2.878;1.0446,-3.0739,.4048;-.2316,-4.2045,.8916;.3386,-4.1581,-.7847;-4.2024,.533,-2.1414;-4.7586,.4964,-.4614;-3.4391,1.5728,-.9418;-1.6265,2.7055,.5606;-2.7165,1.886,3.1141;-3.3702,.8744,1.8128;-3.5891,2.6377,1.764;2.3489,3.7998,-2.4777;1.2336,4.613,-1.34;.5861,3.5354,-2.6212; 0.3053023 0.2400021 0.1942899 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= 1134 RedAO= T EigKep= 1.03D-06 NBF= 1134 NBsUse= 1128 1.00D-06 EigRej= 8.56D-07 NBFU= 1128 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= 1271 1268 1268 1271 1271 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1072.76383613668 -1072.82953089004 -0.065694753360 -1072.82959967152 -0.000068781476 -1072.82979245058 -0.000192779063 -1072.82981291788 -0.000020467294 -1072.82981704004 -0.000004122168 -1072.82981721163 -0.000000171586 -1072.82981725655 -0.000000044920 -1072.82981725834 -0.000000001787 -1072.82981725865 -0.000000000314 -1072.82981725853 0.000000000120 -1072.82981725863 -0.000000000094 -1072.82981726 12 1.067869303999e+03 -6.876379514944e+03 2.548517730551e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243423782 LenY= 4241789220 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. 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1.47820 1.48477 1.48826 1.48996 1.49528 1.50173 1.50879 1.51222 1.51514 1.51859 1.52574 1.52773 1.53416 1.53496 1.54889 1.54937 1.55651 1.55918 1.57296 1.57466 1.57990 1.58778 1.59264 1.59481 1.59764 1.60413 1.60890 1.61510 1.62402 1.62738 1.63404 1.64194 1.64715 1.64891 1.65723 1.66450 1.66791 1.67833 1.68466 1.69616 1.70226 1.70692 1.71039 1.71264 1.72896 1.73611 1.74018 1.74194 1.76464 1.76953 1.77608 1.78358 1.79119 1.80285 1.81578 1.82441 1.83185 1.84909 1.85053 1.85385 1.86341 1.87483 1.87683 1.88953 1.89174 1.90605 1.91278 1.91941 1.92897 1.94202 1.94583 1.95347 1.96094 1.96700 1.97349 1.98408 1.98940 1.99750 2.00237 2.00737 2.01579 2.02418 2.02488 2.03625 2.04611 2.05161 2.05907 2.06709 2.06805 2.07912 2.08358 2.08442 2.09164 2.09907 2.10647 2.11111 2.12325 2.12892 2.13534 2.14651 2.15253 2.15597 2.17205 2.17579 2.18370 2.19122 2.19363 2.21109 2.21416 2.22772 2.23471 2.24097 2.25545 2.26079 2.27868 2.28438 2.29241 2.31216 2.32462 2.35008 2.35394 2.36058 2.37676 2.39342 2.40176 2.40518 2.42134 2.43304 2.43873 2.44675 2.45772 2.46432 2.47778 2.48906 2.49803 2.50967 2.51313 2.52058 2.53680 2.53766 2.54853 2.56428 2.57325 2.57793 2.58083 2.59637 2.61914 2.63474 2.65687 2.66127 2.66275 2.68701 2.70279 2.70991 2.72547 2.73384 2.74483 2.75346 2.75756 2.76487 2.77458 2.78276 2.78955 2.80746 2.81153 2.81418 2.81525 2.82260 2.83209 2.84984 2.85305 2.86633 2.87081 2.87163 2.88032 2.88856 2.89604 2.90329 2.90395 2.91074 2.91333 2.92219 2.92334 2.92797 2.93159 2.93705 2.94289 2.94741 2.96061 2.96158 2.96993 2.97346 2.98006 2.98826 2.99529 2.99783 3.01029 3.02253 3.02537 3.03205 3.04393 3.04560 3.06536 3.07303 3.08212 3.09027 3.09627 3.09836 3.11150 3.12019 3.12452 3.13105 3.14044 3.14372 3.15285 3.15789 3.16360 3.17602 3.18335 3.19009 3.19456 3.20635 3.21127 3.21900 3.22822 3.23258 3.23855 3.24147 3.25419 3.25908 3.26414 3.27247 3.27857 3.28184 3.28443 3.28985 3.29417 3.29975 3.30691 3.31713 3.32110 3.32442 3.33227 3.34360 3.34632 3.35073 3.35362 3.35967 3.37077 3.37255 3.38194 3.38908 3.39623 3.40301 3.40507 3.41246 3.41935 3.42648 3.43138 3.43692 3.44312 3.45378 3.45581 3.46828 3.47538 3.47961 3.48990 3.49090 3.50563 3.50805 3.51615 3.52140 3.53878 3.54479 3.54537 3.54916 3.56085 3.56329 3.57133 3.57980 3.58302 3.58959 3.59755 3.60279 3.61338 3.61886 3.62378 3.63581 3.64461 3.65025 3.65329 3.66547 3.68217 3.68464 3.68795 3.69485 3.69851 3.71129 3.71372 3.73290 3.74155 3.74688 3.75248 3.75881 3.76269 3.78379 3.78535 3.79061 3.81528 3.82640 3.82888 3.83690 3.84500 3.86184 3.86605 3.87200 3.87610 3.89682 3.90302 3.90596 3.91993 3.92929 3.96430 3.97291 3.98287 3.99529 3.99707 4.01867 4.02547 4.03316 4.05372 4.06919 4.08531 4.09667 4.10820 4.12284 4.13195 4.13874 4.14622 4.15513 4.16791 4.17756 4.19574 4.20469 4.20990 4.21880 4.23019 4.23953 4.24610 4.25202 4.25554 4.26212 4.27449 4.28262 4.28874 4.29256 4.29753 4.30366 4.31218 4.31513 4.32702 4.32922 4.33915 4.35045 4.35864 4.35935 4.36626 4.37176 4.37563 4.37648 4.38414 4.38908 4.39637 4.40202 4.40635 4.41290 4.41649 4.42345 4.43028 4.43992 4.44851 4.45881 4.46370 4.46567 4.46972 4.47155 4.48254 4.49257 4.50320 4.51019 4.51242 4.52088 4.52209 4.53641 4.54703 4.55949 4.56210 4.57085 4.57444 4.58500 4.59580 4.59919 4.61047 4.62713 4.63570 4.64975 4.65697 4.66988 4.67678 4.68265 4.68795 4.70108 4.70911 4.72595 4.73748 4.74920 4.75661 4.75848 4.76948 4.80511 4.82497 4.83362 4.84519 4.86142 4.87201 4.88686 4.89925 4.90945 4.93924 4.96503 4.97634 4.99795 5.00380 5.02783 5.06477 5.07078 5.09514 5.12408 5.15719 5.16705 5.18499 5.23226 5.26655 5.27744 5.32346 5.33918 5.35202 5.35998 5.40490 5.42784 5.43288 5.46493 5.47376 5.48988 5.53598 5.54623 5.58681 5.62286 5.62539 5.65611 5.67650 5.70060 5.73355 5.76236 5.76946 5.79023 5.80093 5.80887 5.81088 5.81968 5.82474 5.83286 5.83472 5.85198 5.85982 5.87130 5.89488 5.90813 5.91383 5.92071 5.94596 5.94807 5.95527 5.96558 5.98238 5.99586 6.06612 6.09401 6.11677 6.13232 6.21061 6.29830 6.33259 6.37856 6.40684 6.45986 6.49132 6.61178 6.62816 6.76500 6.82569 6.99368 7.06722 7.10657 7.15640 7.15945 7.17262 7.19439 7.20464 7.21971 7.23100 7.23882 7.24228 7.25977 7.27618 7.30384 7.31874 7.31893 7.32995 7.33449 7.34807 7.35779 7.36737 7.37146 7.38094 7.38682 7.39478 7.40892 7.41684 7.42976 7.44024 7.45545 7.46690 7.47734 7.48101 7.49582 7.52354 7.53269 7.54839 7.55282 7.58057 7.58996 7.60477 7.62087 7.64416 7.65321 7.66397 7.68470 7.70102 7.71181 7.72587 7.75659 7.79871 7.82029 7.83493 7.83946 7.85662 7.88190 7.89221 7.90457 7.95559 7.96936 7.97074 7.97381 7.97798 7.98684 7.99476 7.99944 8.00320 8.02831 8.04509 8.06793 8.09322 8.10108 8.12170 8.13823 8.16103 8.17671 8.22307 8.26048 8.28957 8.30462 8.33216 8.34164 8.35742 8.39299 8.39679 8.44440 8.45210 8.48720 8.50436 8.52494 8.61667 8.63434 8.78878 8.88591 9.39644 9.39827 10.30722 10.40957 10.48382 10.60394 10.65502 10.86787 11.11406 11.21898 11.27443 11.37840 14.42938 14.46556 14.49741 14.49998 14.51744 14.52655 14.53076 14.67111 14.69179 14.84768 14.88014 14.98826 15.09283 15.13081 15.16222 24.05200 24.11259 24.30358 24.39700 24.44427 24.45053 24.46838 24.95848 24.96948 24.97485 25.01044 25.08165 25.22441 25.36126 25.36517 25.40826 25.43163 25.78210 25.78440 36.16208 36.29767 50.26669 50.31112 50.45811 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 O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.824577 -0.113612 -0.914919 -0.986029 -0.760895 0.653127 -0.248755 1.008511 0.607059 0.381767 -0.459733 -0.397432 0.831726 -0.448725 -0.621627 0.192264 -0.768263 -0.474951 -0.348623 -0.626112 -0.500857 1.378638 -0.181842 -0.168997 0.210351 0.160356 0.159709 0.148876 0.166207 0.145612 0.144046 0.159435 0.157170 0.240434 0.143180 0.182872 0.166545 0.136715 0.162128 0.281921 0.158704 0.207451 0.159397 0.163137 0.168685 0.169926 -0.00000 -0.5548 6.0404 -2.5599 6.5839 -122.5571 -127.3893 -141.7352 -11.6959 -2.9006 -8.3291 8.0034 3.1713 -11.1747 -11.6959 -2.9006 -8.3291 -16.4515 76.2889 -22.2052 4.0409 11.6539 22.7200 23.9749 44.0423 -5.9775 -9.1220 -4079.8617 -2784.7424 -1681.8859 -201.6210 -59.1746 5.9719 -140.2761 -15.2513 -47.6409 -1144.6590 -898.7097 -732.2420 -26.0508 -100.3517 0.4823 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS10 APULGAR 2022-05-01T00:00:00.000 0 Single Point dimoxystrobin CONF43 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1072.8298173 RMSD=3.446e-09 Dipole=-1.2018666,-1.5852142,-1.6589875 Quadrupole=-8.2826273,11.9819253,-3.6992979,-2.9502427,5.6189433,4.5170442 PG=C01 [X(C19H22N2O3)] 0 1.3603904055 1.5866302645 -1.4011848169 0 -2.5084701488 -0.4258376954 -1.9721821923 0 -0.2859741691 -0.9646447728 2.0432232829 0 -1.8611882144 -1.2409087705 -1.0653498092 0 -0.6577779344 -2.7955888892 0.759438327 0 -0.9394254897 1.8102789427 -0.599291414 0 -0.0413488029 1.4676935588 -1.7652826635 0 -1.5356936956 0.8389253079 0.2232715184 0 1.8811454601 0.5635379034 -0.6114895552 0 2.422276418 0.9071833671 0.6357251003 0 1.9118493902 -0.7449521919 -1.0849652002 0 -1.1271518575 3.1614180277 -0.2869901865 0 2.4832616537 -1.7703234927 -0.3238486054 0 -2.2949965994 1.2355044041 1.3324212506 0 3.0052159901 -0.1216461053 1.3793624104 0 -1.4040660952 -0.6190032582 -0.0414270343 0 3.0340578784 -1.4377712955 0.915992427 0 -1.8875772583 3.5522659123 0.8104669625 0 -2.4753373906 2.5834762859 1.6241486274 0 2.3573450531 2.3225765647 1.1447525036 0 2.4879898225 -3.1858454043 -0.8428020614 0 -0.7265299532 -1.480329883 1.0062397927 0 0.0589813555 -3.7025409309 1.6453510062 0 -2.922943838 -1.1907005145 -3.1199258856 0 -0.2373120183 0.4761864915 -2.1677214675 0 -0.1787966192 2.1926956933 -2.5671406465 0 1.4834294824 -0.9687228208 -2.0558615625 0 -0.6634100524 3.9124380601 -0.9176045044 0 -2.7483197118 0.4794081173 1.9622462276 0 3.4294121188 0.111512559 2.3507140043 0 3.4805240913 -2.2128226313 1.5297748532 0 -2.0216418864 4.6052801622 1.0301448177 0 -3.071118611 2.8749926433 2.4813651128 0 1.3218081934 2.6694667766 1.2031020444 0 2.8029808001 2.3959407679 2.1385851045 0 2.8866939342 3.0121736232 0.4801783743 0 3.043863365 -3.2585746106 -1.78288419 0 2.9430983744 -3.8712130551 -0.1253464537 0 1.4689070312 -3.5308466082 -1.042637243 0 -0.9524266127 -3.1234662533 -0.1497217937 0 -0.4162371415 -3.7363778559 2.628168076 0 1.0967329089 -3.3875183241 1.7719017065 0 0.0374528238 -4.6987337691 1.2079304775 0 -3.4420437765 -0.4795349747 -3.7614278821 0 -3.6013543414 -1.992831677 -2.8210591347 0 -2.0527716106 -1.5988279567 -3.6387959271