Gaussian 16 GINC-ESTREMERA APULGAR Optimization picoxystrobin CONF26 octanol EM64L-G16RevC.01 7-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 42 95 95 668 (5D, 7F) 6-311+G(d,p) 120 120 C1[X(C18H16F3NO4)] C1[X(C18H16F3NO4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 351.19210959999975 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;8;4;5;6;7;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0F0F0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7268,2.6343,-1.2526;-1.9552,1.5085,-3.0694;-3.6918,2.1141,-1.9514;.129,-2.0161,-.5779;2.9981,-2.0125,1.2476;-.5832,.8496,2.0038;1.4854,-2.6162,2.7743;-1.2098,-.2624,-1.1818;1.6784,-.1087,-.8715;1.7257,.2773,.4736;1.1768,-1.4471,-1.3496;2.1531,.7664,-1.8445;2.2396,1.5342,.7949;1.2164,-.5733,1.575;2.6756,2.0051,-1.5113;2.7156,2.3946,-.181;-1.0264,-1.3582,-.4863;1.8789,-1.8276,1.9407;.1212,-.2364,2.2799;-1.9943,-1.8879,.3782;-2.3616,.3867,-1.0437;-3.3841,-.0266,-.2214;-3.1808,-1.2058,.4993;-2.4407,1.6632,-1.8365;3.756,-3.1877,1.5202;-1.6881,1.1243,2.8572;.8717,-1.3672,-2.3962;1.9756,-2.1892,-1.3061;2.1023,.4734,-2.8869;2.2772,1.8342,1.835;3.037,2.6661,-2.2885;3.1129,3.3623,.0965;-.2274,-.8605,3.0997;-1.8012,-2.7988,.9287;-4.3074,.526,-.1255;-3.9553,-1.5767,1.1574;3.1869,-4.0949,1.3144;4.6154,-3.1489,.856;4.1061,-3.2091,2.553;-1.35,1.4286,3.8498;-2.3468,.2594,2.9521;-2.2414,1.9436,2.4046; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3618481/Gau-8732.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3618481/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/picoxystrobin/octanol/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 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=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 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 picoxystrobin CONF26 octanol 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 19 19 19 16 16 16 16 14 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 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1 1 0 0 0 0 2 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 -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 1 2 3 4 4 5 5 6 6 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 19 20 20 21 21 22 22 23 25 25 25 26 26 26 24 24 24 11 17 18 25 19 26 18 17 21 10 11 12 13 14 27 28 15 29 16 30 18 19 16 31 32 20 33 23 34 22 24 23 35 36 37 38 39 40 41 42 1.3393 1.334 1.3348 1.4203 1.3328 1.3294 1.4247 1.3236 1.4228 1.2131 1.3109 1.3293 1.4002 1.5071 1.3921 1.3954 1.4819 1.0931 1.0912 1.385 1.084 1.3854 1.0831 1.4649 1.3454 1.3867 1.0824 1.0823 1.4016 1.0877 1.374 1.0817 1.3756 1.5048 1.3968 1.0803 1.0819 1.0905 1.0869 1.0907 1.0919 1.0914 1.0873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 18 19 17 10 10 11 9 9 13 4 4 4 9 9 27 9 9 15 10 10 16 10 10 18 12 12 16 13 13 15 4 4 8 5 5 7 6 6 14 17 17 23 8 8 22 21 21 23 20 20 22 1 1 1 2 2 3 5 5 5 37 37 38 6 6 6 40 40 41 4 5 6 8 9 9 9 10 10 10 11 11 11 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 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 17 25 26 21 11 12 12 13 14 14 9 27 28 27 28 28 15 29 29 16 30 30 18 19 19 16 31 31 15 32 32 8 20 20 7 14 14 14 33 33 23 34 34 22 24 24 23 35 35 22 36 36 2 3 21 3 21 21 37 38 39 38 39 39 40 41 42 41 42 42 118.6322 117.5677 116.5236 118.3104 124.111 119.1194 116.7449 118.816 122.9642 118.1944 115.4033 110.0935 104.2357 109.3727 110.3453 106.9913 121.5091 119.0909 119.3971 121.5785 118.9045 119.5119 121.4464 121.6979 116.8544 119.5324 119.954 120.5088 119.4379 120.0504 120.5116 119.8326 117.0363 123.1294 122.7488 111.6923 125.5572 121.9654 117.2228 120.8083 117.5871 120.5841 121.828 124.0218 113.8889 122.053 116.9891 122.3196 120.6912 119.9531 120.1058 119.9396 107.0412 106.9946 110.9379 107.4983 111.6782 112.4067 111.8723 105.9175 111.5966 109.0897 109.2622 108.9957 111.0177 111.5817 106.9188 109.1912 109.025 109.0361 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 11 11 25 25 18 18 18 26 26 19 19 19 21 21 17 17 11 11 12 12 10 10 10 12 12 12 10 10 11 11 9 9 14 14 9 9 13 13 9 9 29 29 10 10 30 30 10 10 19 19 10 10 18 18 12 12 31 31 4 4 8 8 17 17 34 34 8 8 24 24 8 8 8 22 22 22 21 21 35 35 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 20 20 20 20 21 21 21 21 21 21 21 21 21 21 22 22 22 22 11 11 11 17 17 18 18 25 25 25 19 19 26 26 26 17 17 21 21 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 16 16 16 16 20 20 20 20 23 23 23 23 22 22 22 22 24 24 24 24 24 24 23 23 23 23 9 27 28 8 20 7 14 37 38 39 14 33 40 41 42 4 20 22 24 13 14 13 14 4 27 28 4 27 28 15 29 15 29 16 30 16 30 18 19 18 19 16 31 16 31 15 32 15 32 5 7 5 7 6 33 6 33 13 32 13 32 23 34 23 34 22 36 22 36 23 35 23 35 1 2 3 1 2 3 20 36 20 36 61.5913 -62.7934 -177.2392 5.0919 -174.439 -0.5193 179.029 61.0894 179.837 -61.6782 -177.5139 3.165 69.9808 -52.0706 -171.2106 -178.4493 1.0518 -0.5896 177.2553 178.5878 -3.2809 0.456 178.5873 33.0096 157.7696 -84.7943 -148.818 -24.0581 93.3781 0.3085 -179.0658 -177.9594 2.6662 -0.7985 -179.9764 -179.0196 1.8025 68.285 -111.2778 -113.5727 66.8645 -0.7485 -179.9543 178.624 -0.5818 0.3658 -179.7358 179.5388 -0.5628 4.8979 -175.5691 -175.5191 4.0139 2.0526 -178.6503 -177.5293 1.7678 0.4077 -179.4903 179.609 -0.289 178.8802 -0.8205 -0.634 179.6654 -0.2651 -179.8263 179.4316 -0.1296 -0.2653 179.621 -177.9405 1.9458 -75.9508 43.3737 164.2963 101.9418 -138.7337 -17.8111 0.6785 -179.7596 -179.2098 0.3522 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 694 A 668 A 1064 694 2560.6096101000 42 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= 668 RedAO= T EigKep= 1.12D-06 NBF= 668 NBsUse= 665 1.00D-06 EigRej= 7.25D-07 NBFU= 665 Berny optimization. local minimum Step number 22 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00660 0.00749 0.00902 0.01239 0.01441 0.01591 0.01713 0.01747 0.01876 0.01912 0.02152 0.02213 0.02224 0.02239 0.02245 0.02262 0.02272 0.02279 0.02283 0.02321 0.02372 0.02481 0.02601 0.02797 0.03033 0.03189 0.03967 0.04129 0.05861 0.06986 0.07276 0.09527 0.10235 0.10263 0.10568 0.10723 0.10777 0.10852 0.12234 0.14928 0.15434 0.15832 0.15994 0.15998 0.15999 0.16000 0.16002 0.16009 0.16013 0.16017 0.16030 0.16056 0.16098 0.16278 0.21989 0.22006 0.22503 0.22907 0.23581 0.23805 0.24275 0.24525 0.24883 0.24927 0.25001 0.25013 0.25029 0.25081 0.25090 0.25419 0.25827 0.26349 0.28003 0.29609 0.31106 0.32165 0.32771 0.34218 0.34566 0.34646 0.34695 0.34724 0.34745 0.34991 0.35130 0.35179 0.35323 0.35550 0.35634 0.35708 0.35721 0.35776 0.35794 0.35996 0.37664 0.39641 0.41640 0.42195 0.42730 0.42789 0.44080 0.45136 0.46382 0.47564 0.47754 0.48062 0.48662 0.50448 0.54667 0.57620 0.57881 0.58217 0.59071 0.59642 0.60759 0.61436 0.62564 0.91604 0.98128 -1.06172845e-09 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 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 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 2.55924 2.56407 2.55484 2.72941 2.54882 2.54658 2.72585 2.52463 2.72614 2.31335 2.49620 2.53330 2.66084 2.86487 2.64408 2.65095 2.81585 2.06306 2.06156 2.62899 2.05150 2.62782 2.04914 2.77637 2.55426 2.63391 2.04950 2.04943 2.66053 2.05307 2.60636 2.04518 2.60931 2.85438 2.65281 2.04267 2.04778 2.06309 2.05691 2.06253 2.06607 2.06447 2.05711 2.07551 2.03605 2.02515 2.04754 2.17606 2.07820 2.02819 2.07246 2.15408 2.05598 2.02199 1.90418 1.79805 1.91667 1.92022 1.89669 2.12176 2.07634 2.08501 2.12331 2.06901 2.09085 2.12699 2.12649 2.02871 2.08579 2.09396 2.10334 2.08468 2.09493 2.10357 2.09428 2.03325 2.15545 2.13202 1.95175 2.19940 2.13569 2.03940 2.10784 2.05762 2.08720 2.13820 2.17510 1.98286 2.12518 2.04284 2.11976 2.12059 2.08756 2.09896 2.09660 1.85750 1.86608 1.95279 1.86479 1.95260 1.96357 1.92550 1.83900 1.93087 1.92639 1.91668 1.92431 1.92298 1.92834 1.84957 1.92604 1.91862 1.91693 1.11492 -1.05808 -3.07097 0.11256 -3.00824 0.06574 -3.07060 1.04067 3.11989 -1.08372 3.11760 0.00003 1.16933 -0.96347 -3.03908 -3.09589 0.02338 -0.01031 3.12123 3.11081 -0.07062 0.01201 3.11376 0.49959 2.66612 -1.53016 -2.68368 -0.51715 1.56976 0.00376 -3.12428 -3.09862 0.05653 -0.01833 3.12991 -3.12233 0.02590 1.07982 -2.01196 -2.10125 1.09015 -0.01371 -3.14087 3.11426 -0.01289 0.00854 -3.13624 -3.13978 -0.00137 0.09778 -3.03832 -3.09099 0.05610 0.03406 -3.13247 -3.06037 0.05628 0.00752 -3.13087 3.13460 -0.00379 3.10310 -0.01973 -0.01688 -3.13972 -0.00332 -3.13257 3.11893 -0.01032 -0.00858 3.13156 -3.13934 0.00080 -1.03116 1.05138 -3.13239 2.10071 -2.09993 -0.00052 0.01496 -3.13896 -3.12518 0.00408 -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 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -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 0.00002 0.00002 0.00001 0.00001 0.00002 0.00003 0.00002 -0.00005 -0.00005 -0.00005 0.00005 0.00003 -0.00012 -0.00012 -0.00012 -0.00002 -0.00003 0.00001 0.00001 -0.00005 -0.00004 -0.00003 -0.00002 0.00004 0.00005 0.00005 0.00002 0.00003 0.00003 0.00002 0.00001 0.00004 0.00003 0.00003 0.00002 0.00002 0.00001 0.00005 0.00006 0.00006 0.00007 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00002 -0.00003 -0.00003 -0.00003 0.00002 0.00004 0.00002 0.00004 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00003 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00001 -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 -0.00002 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -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 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00002 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00009 -0.00008 -0.00009 0.00013 0.00013 -0.00010 -0.00010 -0.00010 -0.00000 -0.00001 -0.00000 0.00001 -0.00006 -0.00006 -0.00003 -0.00003 0.00004 0.00005 0.00005 0.00001 0.00002 0.00002 0.00002 0.00001 0.00004 0.00004 0.00002 0.00001 0.00002 0.00001 0.00009 0.00009 0.00009 0.00009 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00005 -0.00005 -0.00006 -0.00005 0.00003 0.00003 0.00004 0.00004 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00011 0.00011 0.00010 0.00012 0.00011 0.00011 -0.00000 -0.00001 -0.00001 -0.00001 2.55922 2.56407 2.55484 2.72940 2.54882 2.54658 2.72585 2.52463 2.72613 2.31335 2.49620 2.53330 2.66084 2.86487 2.64408 2.65094 2.81585 2.06306 2.06156 2.62899 2.05150 2.62783 2.04914 2.77636 2.55426 2.63391 2.04949 2.04943 2.66052 2.05307 2.60636 2.04518 2.60931 2.85437 2.65281 2.04267 2.04778 2.06309 2.05691 2.06253 2.06607 2.06447 2.05711 2.07551 2.03605 2.02514 2.04754 2.17606 2.07820 2.02819 2.07247 2.15408 2.05598 2.02199 1.90418 1.79804 1.91667 1.92022 1.89669 2.12176 2.07634 2.08501 2.12330 2.06902 2.09085 2.12699 2.12647 2.02873 2.08579 2.09396 2.10334 2.08468 2.09493 2.10357 2.09428 2.03325 2.15545 2.13202 1.95175 2.19940 2.13568 2.03940 2.10785 2.05762 2.08720 2.13821 2.17510 1.98286 2.12519 2.04284 2.11976 2.12059 2.08756 2.09896 2.09660 1.85750 1.86608 1.95279 1.86479 1.95260 1.96357 1.92550 1.83900 1.93087 1.92639 1.91668 1.92431 1.92299 1.92834 1.84957 1.92604 1.91862 1.91694 1.11493 -1.05807 -3.07096 0.11255 -3.00823 0.06574 -3.07060 1.04058 3.11981 -1.08381 3.11773 0.00016 1.16923 -0.96356 -3.03918 -3.09589 0.02337 -0.01031 3.12124 3.11076 -0.07067 0.01198 3.11374 0.49963 2.66617 -1.53011 -2.68367 -0.51713 1.56978 0.00378 -3.12427 -3.09858 0.05657 -0.01831 3.12992 -3.12232 0.02591 1.07991 -2.01187 -2.10117 1.09024 -0.01370 -3.14086 3.11427 -0.01289 0.00854 -3.13624 -3.13976 -0.00136 0.09773 -3.03837 -3.09105 0.05605 0.03410 -3.13244 -3.06033 0.05632 0.00750 -3.13088 3.13458 -0.00381 3.10311 -0.01972 -0.01687 -3.13970 -0.00333 -3.13257 3.11892 -0.01033 -0.00857 3.13157 -3.13934 0.00080 -1.03105 1.05149 -3.13228 2.10082 -2.09982 -0.00041 0.01496 -3.13897 -3.12519 0.00407 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000001 0.000310 0.000072 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.267344e-09 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 1 2 3 4 4 5 5 6 6 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 19 20 20 21 21 22 22 23 25 25 25 26 26 26 24 24 24 11 17 18 25 19 26 18 17 21 10 11 12 13 14 27 28 15 29 16 30 18 19 16 31 32 20 33 23 34 22 24 23 35 36 37 38 39 40 41 42 1.3543 1.3568 1.352 1.4443 1.3488 1.3476 1.4425 1.336 1.4426 1.2242 1.3209 1.3406 1.4081 1.516 1.3992 1.4028 1.4901 1.0917 1.0909 1.3912 1.0856 1.3906 1.0844 1.4692 1.3517 1.3938 1.0845 1.0845 1.4079 1.0864 1.3792 1.0823 1.3808 1.5105 1.4038 1.0809 1.0836 1.0917 1.0885 1.0914 1.0933 1.0925 1.0886 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 18 19 17 10 10 11 9 9 13 4 4 4 9 9 27 9 9 15 10 10 16 10 10 18 12 12 16 13 13 15 4 4 8 5 5 7 6 6 14 17 17 23 8 8 22 21 21 23 20 20 22 1 1 1 2 2 3 5 5 5 37 37 38 6 6 6 40 40 41 4 5 6 8 9 9 9 10 10 10 11 11 11 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 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 17 25 26 21 11 12 12 13 14 14 9 27 28 27 28 28 15 29 29 16 30 30 18 19 19 16 31 31 15 32 32 8 20 20 7 14 14 14 33 33 23 34 34 22 24 24 23 35 35 22 36 36 2 3 21 3 21 21 37 38 39 38 39 39 40 41 42 41 42 42 118.9181 116.6571 116.0326 117.3155 124.6793 119.0722 116.2065 118.7435 123.4199 117.7991 115.8513 109.1013 103.0204 109.817 110.0208 108.6722 121.5677 118.9655 119.4623 121.6565 118.5456 119.7968 121.8675 121.8388 116.2366 119.5071 119.975 120.5126 119.4431 120.0309 120.5257 119.9935 116.4967 123.4982 122.156 111.8271 126.0162 122.3658 116.8491 120.7706 117.8929 119.5878 122.5101 124.624 113.6095 121.7639 117.0459 121.4534 121.5006 119.6084 120.2613 120.1265 106.4268 106.9187 111.8866 106.8444 111.8758 112.5043 110.3229 105.3669 110.6307 110.374 109.8178 110.2551 110.1788 110.4856 105.9724 110.354 109.9289 109.8321 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 17 11 11 25 25 18 18 18 26 26 19 19 19 21 21 17 17 11 11 12 12 10 10 10 12 12 12 10 10 11 11 9 9 14 14 9 9 13 13 9 9 29 29 10 10 30 30 10 10 19 19 10 10 18 18 12 12 31 31 4 4 8 8 17 17 34 34 8 8 24 24 8 8 8 22 22 22 21 21 35 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 20 20 20 20 21 21 21 21 21 21 21 21 21 21 22 22 22 11 11 11 17 17 18 18 25 25 25 19 19 26 26 26 17 17 21 21 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 16 16 16 16 20 20 20 20 23 23 23 23 22 22 22 22 24 24 24 24 24 24 23 23 23 9 27 28 8 20 7 14 37 38 39 14 33 40 41 42 4 20 22 24 13 14 13 14 4 27 28 4 27 28 15 29 15 29 16 30 16 30 18 19 18 19 16 31 16 31 15 32 15 32 5 7 5 7 6 33 6 33 13 32 13 32 23 34 23 34 22 36 22 36 23 35 23 35 1 2 3 1 2 3 20 36 20 63.88 -60.6237 -175.9537 6.449 -172.3592 3.7665 -175.9325 59.6258 178.7567 -62.0927 178.6256 0.0016 66.9977 -55.2026 -174.1263 -177.3812 1.3397 -0.5907 178.8336 178.2364 -4.046 0.6879 178.4054 28.6242 152.7574 -87.6716 -153.7638 -29.6306 89.9405 0.2154 -179.008 -177.5378 3.2387 -1.0501 179.3304 -178.8966 1.4839 61.8693 -115.2767 -120.3929 62.4611 -0.7855 -179.9584 178.4341 -0.7387 0.4893 -179.6933 -179.8959 -0.0785 5.6021 -174.0828 -177.1008 3.2142 1.9516 -179.4773 -175.3463 3.2248 0.4309 -179.3855 179.5992 -0.2172 177.7947 -1.1304 -0.9674 -179.8926 -0.1903 -179.4829 178.7013 -0.5913 -0.4917 179.4252 -179.8712 0.0457 -59.081 60.2398 -179.4725 120.3617 -120.3174 -0.0297 0.8571 -179.8493 -179.0598 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0513028942 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 351.19210959999975 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AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;8;4;5;6;7;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0F0F0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.027,1.4591,.4736;-3.8417,1.072,-1.5014;-4.6363,.0179,.2275;.8224,-.6897,-1.7706;3.6559,-.1799,-.5273;-.0863,-.6521,2.2553;3.1947,-2.2218,.3025;-1.3265,-.1834,-1.084;1.1028,1.555,-.6859;1.4634,1.0724,.5867;1.081,.7198,-1.9509;.7834,2.9092,-.834;1.4759,1.9656,1.6683;1.7882,-.3558,.8611;.8183,3.7879,.244;1.1632,3.311,1.5074;-.3714,-1.0756,-1.2755;2.9201,-1.0322,.2132;1.0243,-1.1168,1.6761;-.5106,-2.4416,-.9645;-2.4725,-.6162,-.5396;-2.7245,-1.9249,-.1786;-1.7036,-2.8596,-.413;-3.4946,.4766,-.3327;4.7429,-.752,-1.2835;-.8135,-1.5909,3.0744;.3522,1.1299,-2.6527;2.0646,.7308,-2.4227;.4898,3.2761,-1.8127;1.7434,1.5881,2.649;.565,4.8325,.1;1.186,3.9794,2.3612;1.282,-2.1542,1.8707;.3148,-3.1178,-1.146;-3.6658,-2.2162,.2659;-1.8491,-3.901,-.1511;4.3651,-1.4981,-1.9853;5.1904,.0818,-1.8213;5.4764,-1.209,-.6169;-.2272,-1.8524,3.9594;-1.0583,-2.4885,2.5018;-1.7285,-1.0821,3.3726; 0.3011021 0.1747935 0.1513891 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= 689 689 689 689 689 MxSgAt= 42 MxSgA2= 42. 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= 668 RedAO= T EigKep= 1.37D-06 NBF= 668 NBsUse= 665 1.00D-06 EigRej= 8.03D-07 NBFU= 665 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= 688 688 688 688 688 MxSgAt= 42 MxSgA2= 42. 1 -5.30902696e-02 -1.28265528e+00 4.08974352e-01 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 9 9 9 8 8 8 8 7 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 0.009135394 0.012937051 0.006463888 0.005123600 -0.000231896 -0.015299359 -0.015284934 0.005651554 -0.001343172 0.003428237 -0.012384819 0.004571052 0.008839500 0.003402839 -0.009054183 -0.001033721 0.007425071 -0.006194134 -0.004799698 -0.013307935 0.012707121 0.006643106 0.005144988 -0.007639273 0.000690257 -0.000550723 -0.001357684 0.000080447 -0.000248681 0.000507816 0.009158250 0.001055033 -0.008992691 0.000857480 -0.000957305 -0.004690049 0.000849698 0.002316926 0.004328962 0.001707238 -0.000828700 0.000202655 0.001554455 0.002731545 -0.003940242 0.001624353 0.003993023 0.001804903 -0.007721903 -0.002764127 0.003223688 -0.006688155 0.011460566 -0.003054450 0.002918954 -0.007304226 0.005802619 -0.000516688 -0.004140917 0.002902306 -0.003978509 -0.000112521 0.000867497 -0.005503289 0.002203354 0.001833692 -0.003799507 -0.001818290 0.003012566 0.000573685 -0.011898583 0.006576783 0.007623521 -0.009320737 0.000786516 -0.009393296 0.003077216 0.006289061 -0.001816004 0.000096951 0.000470207 0.000303296 -0.000665363 0.002084680 -0.000314169 -0.000343763 -0.001132396 -0.000690605 -0.000061858 0.001233439 0.000511838 0.001039418 -0.001133382 0.000572170 0.001418197 0.000484989 -0.000133960 0.000286693 -0.000336412 0.001454991 -0.000331702 -0.000258363 -0.000105127 0.001480950 -0.001058282 -0.000996325 -0.000497117 0.000830368 -0.002816923 0.000275836 -0.000113133 0.000845274 0.001119888 -0.001544156 -0.001353083 0.001320006 0.001661847 0.002212887 0.000299245 0.001088687 0.000054310 -0.001895350 -0.001076699 0.000182955 0.000928263 -0.001517283 0.015299359 0.004898559 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1351.16343102865 -1351.16343216789 -0.000001139241 -1351.16343216308 0.000000004809 -1351.16343218224 -0.000000019155 -1351.16343218332 -0.000000001081 -1351.16343218345 -0.000000000130 -1351.16343218338 0.000000000063 -1351.16343218339 -0.000000000008 -1351.16343218357 -0.000000000176 -1351.16343218 9 1.346107370431e+03 -8.258254451346e+03 3.016724390429e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323644490 LenY= 11323162160 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) PT101929.400S Sat May 7 09:32:05 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 F F F O O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.079288 -0.104346 -0.146976 0.040546 -0.072002 0.013633 -0.364696 0.042391 0.500024 0.136821 -0.535553 -0.044088 -0.175476 -0.322643 -0.308815 -0.257984 -0.078844 0.082556 -0.341268 -0.029303 -0.335765 -0.128989 -0.352426 0.588128 -0.235836 -0.257898 0.182852 0.217375 0.144387 0.144757 0.154989 0.155063 0.182240 0.178861 0.172583 0.177359 0.178044 0.177491 0.176320 0.176492 0.167714 0.181568 -0.00000 -24.72374 -24.71906 -24.71846 -19.17369 -19.16918 -19.16875 -19.11006 -14.32876 -10.43653 -10.30607 -10.28136 -10.24716 -10.24207 -10.23079 -10.22146 -10.21683 -10.20265 -10.19455 -10.19305 -10.19104 -10.18923 -10.18365 -10.17371 -10.17364 -10.17301 -10.17188 -1.32595 -1.23987 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0.16149 0.16302 0.16483 0.16677 0.17012 0.17167 0.17488 0.17741 0.18058 0.18482 0.19066 0.19184 0.19543 0.19967 0.20139 0.20276 0.20548 0.20668 0.21023 0.21340 0.21552 0.21561 0.21890 0.21955 0.22294 0.22648 0.22884 0.23100 0.23435 0.23846 0.24171 0.24261 0.24409 0.25025 0.25247 0.25440 0.25713 0.25839 0.26297 0.26501 0.27050 0.27065 0.27493 0.27613 0.27752 0.28216 0.28959 0.28984 0.29386 0.29663 0.29932 0.30395 0.30551 0.31165 0.31435 0.31705 0.32177 0.32354 0.32644 0.32956 0.33334 0.33786 0.34506 0.34661 0.34898 0.35273 0.35732 0.36154 0.36234 0.36490 0.36837 0.36890 0.37169 0.37826 0.38170 0.38771 0.39139 0.39433 0.39859 0.40232 0.40517 0.40819 0.41744 0.42193 0.42459 0.42997 0.44121 0.44354 0.45030 0.45682 0.46328 0.46759 0.47374 0.48124 0.48304 0.49270 0.49801 0.49996 0.50789 0.51588 0.52539 0.52889 0.53765 0.54271 0.54878 0.55497 0.56117 0.56671 0.56825 0.57479 0.57863 0.58487 0.58836 0.59749 0.60240 0.60794 0.61240 0.62707 0.63157 0.63346 0.63874 0.64661 0.64893 0.65104 0.65939 0.66487 0.67284 0.67763 0.67848 0.68002 0.68687 0.69091 0.69265 0.69380 0.70112 0.70828 0.71397 0.72169 0.72464 0.72581 0.73020 0.73203 0.73662 0.74430 0.74834 0.75190 0.75716 0.76198 0.76633 0.77859 0.78521 0.78919 0.79548 0.80091 0.80270 0.81080 0.81578 0.82066 0.82929 0.83355 0.84558 0.85597 0.85962 0.86415 0.87509 0.87773 0.89651 0.90107 0.90805 0.91473 0.92636 0.93647 0.94870 0.95568 0.96486 0.98038 0.98120 1.00377 1.00715 1.01116 1.02373 1.02717 1.03414 1.04068 1.05721 1.06051 1.06684 1.07222 1.08210 1.08870 1.09217 1.10384 1.10532 1.11547 1.12287 1.12583 1.13976 1.14008 1.15113 1.16444 1.17224 1.17611 1.19008 1.20572 1.21544 1.22003 1.22072 1.23967 1.24822 1.25161 1.28421 1.28891 1.30513 1.30647 1.32979 1.33635 1.34159 1.35340 1.36185 1.37066 1.38320 1.39363 1.39580 1.41452 1.42477 1.42992 1.43234 1.44003 1.44549 1.44901 1.45526 1.46639 1.47045 1.47923 1.48668 1.49325 1.50564 1.51222 1.51877 1.52478 1.53077 1.53329 1.54113 1.54441 1.54616 1.55683 1.56084 1.56557 1.57533 1.57861 1.57958 1.58255 1.59067 1.60056 1.60617 1.61074 1.61620 1.62505 1.63348 1.65211 1.65740 1.66301 1.67194 1.68215 1.68822 1.69785 1.70316 1.71434 1.72080 1.72738 1.73643 1.74165 1.75163 1.76233 1.76516 1.76979 1.77973 1.78788 1.79074 1.80189 1.81587 1.82332 1.82834 1.83790 1.84698 1.84872 1.86031 1.86743 1.87010 1.88316 1.89198 1.90669 1.91652 1.92409 1.92723 1.93429 1.93772 1.94525 1.95370 1.95862 1.97913 1.98886 1.99080 1.99417 2.00087 2.01341 2.01876 2.02141 2.03485 2.04602 2.05629 2.07002 2.07550 2.08195 2.08728 2.10071 2.11286 2.12042 2.13704 2.15244 2.15932 2.17210 2.18178 2.19183 2.20009 2.21273 2.22801 2.23263 2.26261 2.26380 2.29767 2.30900 2.36714 2.38048 2.38684 2.39412 2.41762 2.43109 2.43328 2.44425 2.45293 2.45872 2.47005 2.49647 2.50969 2.52025 2.52689 2.54858 2.56203 2.56663 2.57498 2.58193 2.61086 2.61434 2.62480 2.64205 2.65022 2.66375 2.67140 2.67745 2.71814 2.72256 2.73469 2.74143 2.75114 2.75433 2.76741 2.77006 2.77330 2.78746 2.78921 2.80132 2.80590 2.81946 2.82141 2.83042 2.84070 2.84419 2.85490 2.86122 2.86476 2.87028 2.87927 2.89131 2.89845 2.90235 2.90637 2.92517 2.93624 2.95586 2.97412 2.98398 2.99578 3.00576 3.00739 3.02300 3.04395 3.04703 3.06435 3.07650 3.09441 3.11598 3.12499 3.14093 3.14351 3.15733 3.18149 3.18983 3.21037 3.22803 3.24202 3.24796 3.25531 3.27202 3.28930 3.33011 3.36606 3.37625 3.37988 3.41155 3.43931 3.44957 3.45935 3.49333 3.52366 3.57177 3.58745 3.59476 3.60676 3.61527 3.64072 3.68687 3.70567 3.74070 3.74556 3.76512 3.76726 3.77361 3.78701 3.79641 3.80315 3.82154 3.83025 3.85764 3.87501 3.89667 3.89986 3.90874 3.99032 3.99600 4.03603 4.03817 4.04703 4.05143 4.06973 4.07456 4.09658 4.12136 4.12836 4.14399 4.16840 4.19767 4.20126 4.21089 4.32631 4.36901 4.41841 4.45406 4.56229 4.71360 4.85904 4.90740 4.93349 5.09109 5.10812 5.12051 5.19315 5.22607 5.24584 5.41401 5.44825 5.46836 5.64979 5.80758 5.85388 5.90170 6.32466 6.36664 6.37460 6.38526 6.39584 6.43524 6.48828 6.72493 6.75793 23.52763 23.66192 23.73464 23.78606 23.86416 23.89333 23.92033 23.93409 23.94226 23.98023 23.98672 24.00518 24.06244 24.08758 24.10296 24.14975 24.18867 24.22242 35.70481 49.91833 49.95836 49.99545 50.05435 66.75279 66.76549 66.83480 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 F F F O O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.100068 -0.105949 -0.162036 -0.000323 -0.093351 0.011240 -0.348952 0.036846 0.592141 0.072836 -0.530275 -0.075232 -0.084305 0.080539 -0.327134 -0.306725 -0.200033 -0.110582 -0.590062 0.128541 -0.367352 -0.059992 -0.463960 0.670678 -0.215351 -0.274254 0.192090 0.227515 0.148264 0.146709 0.157273 0.157190 0.184204 0.181659 0.175389 0.180964 0.180088 0.178416 0.177637 0.178220 0.174497 0.183001 -0.00000 2.72038477e-02 -1.30895975e+00 5.33231362e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0691 -3.3270 1.3553 3.5932 -155.7766 -137.7586 -133.3744 18.8624 -12.1278 -6.6001 -13.4734 4.5446 8.9288 18.8624 -12.1278 -6.6001 25.6920 4.3018 31.4207 -65.9449 -20.3821 -24.0313 4.0581 -7.0150 9.8348 12.0472 -5078.1673 -2691.7173 -1566.8090 20.6118 -231.7983 58.6250 -11.1392 -58.0121 -90.3258 -1471.8461 -1106.0637 -710.5845 18.3446 -24.9798 -5.8213 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1351.1634322 1.14E-9 3.795E-6 8.0675033,-3.6870667,-4.3804366,1.3870905,-14.9305627,10.3043469 C01 [X(C18H16F3N1O4)] -0.7422967 -0.4616694 1.1109943 -0.000009684 -0.000005777 0.000002673 -0.000002498 0.000001854 0.000004518 0.000000898 -0.000002706 0.000005271 -0.000001382 0.000002215 -0.000001771 0.000000994 0.000003454 -0.000001905 -0.000001959 -0.000004245 -0.000002810 0.000006832 0.000000961 -0.000007433 -0.000001613 0.000000316 0.000003719 -0.000001991 0.000003820 -0.000002955 0.000001039 0.000004692 -0.000003038 0.000003179 0.000004317 -0.000002296 -0.000003150 0.000004530 0.000003417 -0.000002357 -0.000004036 0.000004684 0.000000951 -0.000004941 0.000003864 -0.000002659 0.000006029 0.000004933 -0.000002449 0.000003663 -0.000000260 0.000001725 -0.000000743 -0.000001325 -0.000001704 -0.000003781 -0.000002174 0.000001587 -0.000002199 -0.000001268 0.000003631 -0.000000524 -0.000004441 -0.000003275 0.000003604 -0.000002314 0.000003280 -0.000007632 0.000003808 -0.000001028 -0.000002107 -0.000002107 0.000001455 0.000007393 0.000006809 0.000003383 -0.000000110 -0.000006597 -0.000002341 -0.000006962 0.000005431 0.000000602 0.000004930 -0.000001842 0.000000132 0.000004522 -0.000003382 -0.000002172 0.000007397 0.000000209 -0.000000928 0.000000137 0.000001865 -0.000004622 0.000006554 0.000003121 -0.000003376 0.000002632 0.000004526 0.000001879 -0.000003453 0.000000171 0.000003365 -0.000002515 -0.000002774 -0.000001162 -0.000003953 0.000002027 0.000002433 -0.000004954 -0.000000958 0.000004480 0.000001736 -0.000007069 0.000002863 0.000003122 -0.000006309 0.000004574 0.000000709 -0.000007234 -0.000000872 -0.000007424 0.000003101 0.000001958 -0.000005409 0.000002322 -0.000000017 -0.000005120 0.000005794 351.19210959999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;8;4;5;6;7;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0F0F0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.671,2.4097,-1.5931;-2.5152,1.1877,-3.1769;-3.8102,2.0242,-1.6423;.2929,-2.0139,-.5705;2.8755,-2.0434,1.2083;-.5197,1.0797,2.0379;1.3056,-2.556,2.7392;-1.1892,-.3507,-1.1892;1.7882,-.0204,-.8603;1.7769,.3837,.4885;1.3188,-1.3728,-1.3594;2.3088,.848,-1.8259;2.2762,1.653,.8166;1.2153,-.4481,1.5899;2.8181,2.0966,-1.4837;2.7976,2.5047,-.1512;-.9166,-1.4253,-.4709;1.7669,-1.7683,1.9235;.1346,-.0551,2.3003;-1.8227,-2.0018,.4394;-2.3876,.2222,-1.0087;-3.3543,-.2388,-.1371;-3.0513,-1.3955,.5984;-2.6,1.4585,-1.8501;3.4527,-3.3532,1.3875;-1.6727,1.3507,2.8615;.9743,-1.287,-2.3918;2.1403,-2.0897,-1.3238;2.3017,.5413,-2.8673;2.2559,1.9653,1.8548;3.2148,2.7495,-2.2535;3.1811,3.4786,.1327;-.2554,-.6715,3.1055;-1.5323,-2.8827,.9971;-4.3016,.2696,-.0253;-3.7749,-1.8021,1.2951;2.7306,-4.126,1.1168;4.3102,-3.3845,.7178;3.7749,-3.4933,2.4208;-1.3635,1.5382,3.8933;-2.376,.5157,2.8213;-2.1353,2.2436,2.4447; Gaussian 16 GINC-ESTREMERA APULGAR Optimization picoxystrobin CONF26 octanol EM64L-G16RevC.01 120 C1[X(C18H16F3NO4)] 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 0 351.19210959999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;8;4;5;6;7;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0F0F0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.671,2.4097,-1.5931;-2.5152,1.1877,-3.1769;-3.8102,2.0242,-1.6422;.2929,-2.0139,-.5705;2.8755,-2.0434,1.2083;-.5197,1.0797,2.0379;1.3056,-2.556,2.7392;-1.1892,-.3507,-1.1892;1.7882,-.0204,-.8603;1.7769,.3837,.4885;1.3188,-1.3728,-1.3594;2.3088,.848,-1.8259;2.2762,1.653,.8166;1.2153,-.4481,1.5899;2.8181,2.0966,-1.4837;2.7976,2.5047,-.1512;-.9166,-1.4253,-.4709;1.7669,-1.7683,1.9235;.1346,-.0551,2.3003;-1.8227,-2.0018,.4394;-2.3876,.2221,-1.0087;-3.3543,-.2388,-.1371;-3.0513,-1.3955,.5984;-2.6,1.4585,-1.8501;3.4527,-3.3532,1.3875;-1.6727,1.3507,2.8615;.9743,-1.287,-2.3918;2.1403,-2.0897,-1.3238;2.3017,.5413,-2.8673;2.2559,1.9653,1.8548;3.2148,2.7495,-2.2535;3.1811,3.4786,.1327;-.2554,-.6715,3.1055;-1.5323,-2.8827,.9971;-4.3016,.2696,-.0253;-3.7749,-1.8021,1.2951;2.7306,-4.126,1.1168;4.3102,-3.3845,.7178;3.7749,-3.4933,2.4208;-1.3635,1.5382,3.8933;-2.376,.5157,2.8213;-2.1353,2.2436,2.4447; Optimization picoxystrobin CONF26 octanol 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 19 19 19 16 16 16 16 14 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 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1 1 0 0 0 0 2 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 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 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 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/picoxystrobin/octanol/CONF26/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 1 2 3 4 4 5 5 6 6 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 19 20 20 21 21 22 22 23 25 25 25 26 26 26 24 24 24 11 17 18 25 19 26 18 17 21 10 11 12 13 14 27 28 15 29 16 30 18 19 16 31 32 20 33 23 34 22 24 23 35 36 37 38 39 40 41 42 1.3543 1.3568 1.352 1.4443 1.3488 1.3476 1.4425 1.336 1.4426 1.2242 1.3209 1.3406 1.4081 1.516 1.3992 1.4028 1.4901 1.0917 1.0909 1.3912 1.0856 1.3906 1.0844 1.4692 1.3517 1.3938 1.0845 1.0845 1.4079 1.0864 1.3792 1.0823 1.3808 1.5105 1.4038 1.0809 1.0836 1.0917 1.0885 1.0914 1.0933 1.0925 1.0886 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 11 18 19 17 10 10 11 9 9 13 4 4 4 9 9 27 9 9 15 10 10 16 10 10 18 12 12 16 13 13 15 4 4 8 5 5 7 6 6 14 17 17 23 8 8 22 21 21 23 20 20 22 1 1 1 2 2 3 5 5 5 37 37 38 6 6 6 40 40 41 4 5 6 8 9 9 9 10 10 10 11 11 11 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 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 17 25 26 21 11 12 12 13 14 14 9 27 28 27 28 28 15 29 29 16 30 30 18 19 19 16 31 31 15 32 32 8 20 20 7 14 14 14 33 33 23 34 34 22 24 24 23 35 35 22 36 36 2 3 21 3 21 21 37 38 39 38 39 39 40 41 42 41 42 42 118.9181 116.6571 116.0326 117.3155 124.6793 119.0722 116.2065 118.7435 123.4199 117.7991 115.8513 109.1013 103.0204 109.817 110.0208 108.6722 121.5677 118.9655 119.4623 121.6565 118.5456 119.7968 121.8675 121.8388 116.2366 119.5071 119.975 120.5126 119.4431 120.0309 120.5257 119.9935 116.4967 123.4982 122.156 111.8271 126.0162 122.3658 116.8491 120.7706 117.8929 119.5878 122.5101 124.624 113.6095 121.7639 117.0459 121.4534 121.5006 119.6084 120.2613 120.1265 106.4268 106.9187 111.8866 106.8444 111.8758 112.5043 110.3229 105.3669 110.6307 110.374 109.8178 110.2551 110.1788 110.4856 105.9724 110.354 109.9289 109.8321 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 17 17 17 11 11 25 25 18 18 18 26 26 19 19 19 21 21 17 17 11 11 12 12 10 10 10 12 12 12 10 10 11 11 9 9 14 14 9 9 13 13 9 9 29 29 10 10 30 30 10 10 19 19 10 10 18 18 12 12 31 31 4 4 8 8 17 17 34 34 8 8 24 24 8 8 8 22 22 22 21 21 35 35 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 20 20 20 20 21 21 21 21 21 21 21 21 21 21 22 22 22 22 11 11 11 17 17 18 18 25 25 25 19 19 26 26 26 17 17 21 21 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 16 16 16 16 20 20 20 20 23 23 23 23 22 22 22 22 24 24 24 24 24 24 23 23 23 23 9 27 28 8 20 7 14 37 38 39 14 33 40 41 42 4 20 22 24 13 14 13 14 4 27 28 4 27 28 15 29 15 29 16 30 16 30 18 19 18 19 16 31 16 31 15 32 15 32 5 7 5 7 6 33 6 33 13 32 13 32 23 34 23 34 22 36 22 36 23 35 23 35 1 2 3 1 2 3 20 36 20 36 63.88 -60.6237 -175.9537 6.449 -172.3592 3.7665 -175.9325 59.6258 178.7567 -62.0927 178.6256 0.0016 66.9977 -55.2026 -174.1263 -177.3812 1.3397 -0.5907 178.8336 178.2364 -4.046 0.6879 178.4054 28.6242 152.7574 -87.6716 -153.7638 -29.6306 89.9405 0.2154 -179.008 -177.5378 3.2387 -1.0501 179.3304 -178.8966 1.4839 61.8693 -115.2767 -120.3929 62.4611 -0.7855 -179.9584 178.4341 -0.7387 0.4893 -179.6933 -179.8959 -0.0785 5.6021 -174.0828 -177.1008 3.2142 1.9516 -179.4773 -175.3463 3.2248 0.4309 -179.3855 179.5992 -0.2172 177.7947 -1.1304 -0.9674 -179.8926 -0.1903 -179.4829 178.7013 -0.5913 -0.4917 179.4252 -179.8712 0.0457 -59.081 60.2398 -179.4725 120.3617 -120.3174 -0.0297 0.8571 -179.8493 -179.0598 0.2339 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00056 0.00309 0.00339 0.00409 0.00603 0.01125 0.01230 0.01370 0.01437 0.01535 0.01722 0.01736 0.01751 0.01807 0.01997 0.02155 0.02179 0.02312 0.02355 0.02396 0.02464 0.02608 0.02652 0.02821 0.02876 0.03023 0.03065 0.04109 0.04493 0.05675 0.06928 0.07333 0.08253 0.08374 0.08395 0.08491 0.09073 0.10318 0.10589 0.10894 0.11320 0.11397 0.11814 0.12015 0.12195 0.12355 0.12474 0.12540 0.12622 0.13612 0.15003 0.18044 0.18428 0.18565 0.18582 0.18657 0.18834 0.18922 0.19160 0.19238 0.19347 0.19388 0.19570 0.21057 0.21270 0.22314 0.22918 0.22985 0.23119 0.23224 0.24155 0.24278 0.25161 0.25647 0.25903 0.27799 0.28902 0.29437 0.31816 0.31871 0.32758 0.33161 0.33267 0.33391 0.33530 0.33662 0.33710 0.34250 0.34411 0.34491 0.34928 0.35392 0.35496 0.35589 0.35668 0.35771 0.35866 0.36012 0.36197 0.36287 0.36366 0.37493 0.39378 0.40602 0.41538 0.42005 0.43884 0.45411 0.45664 0.46177 0.46195 0.47773 0.48261 0.49970 0.50383 0.52406 0.57969 0.59271 0.76583 0.88842 Angle between quadratic step and forces= 77.86 degrees. 1 2 0.00016918 0.00000003 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 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 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 2.55924 2.56407 2.55484 2.72941 2.54882 2.54658 2.72585 2.52463 2.72614 2.31335 2.49620 2.53330 2.66084 2.86487 2.64408 2.65095 2.81585 2.06306 2.06156 2.62899 2.05150 2.62782 2.04914 2.77637 2.55426 2.63391 2.04950 2.04943 2.66053 2.05307 2.60636 2.04518 2.60931 2.85438 2.65281 2.04267 2.04778 2.06309 2.05691 2.06253 2.06607 2.06447 2.05711 2.07551 2.03605 2.02515 2.04754 2.17606 2.07820 2.02819 2.07246 2.15408 2.05598 2.02199 1.90418 1.79805 1.91667 1.92022 1.89669 2.12176 2.07634 2.08501 2.12331 2.06901 2.09085 2.12699 2.12649 2.02871 2.08579 2.09396 2.10334 2.08468 2.09493 2.10357 2.09428 2.03325 2.15545 2.13202 1.95175 2.19940 2.13569 2.03940 2.10784 2.05762 2.08720 2.13820 2.17510 1.98286 2.12518 2.04284 2.11976 2.12059 2.08756 2.09896 2.09660 1.85750 1.86608 1.95279 1.86479 1.95260 1.96357 1.92550 1.83900 1.93087 1.92639 1.91668 1.92431 1.92298 1.92834 1.84957 1.92604 1.91862 1.91693 1.11492 -1.05808 -3.07097 0.11256 -3.00824 0.06574 -3.07060 1.04067 3.11989 -1.08372 3.11760 0.00003 1.16933 -0.96347 -3.03908 -3.09589 0.02338 -0.01031 3.12123 3.11081 -0.07062 0.01201 3.11376 0.49959 2.66612 -1.53016 -2.68368 -0.51715 1.56976 0.00376 -3.12428 -3.09862 0.05653 -0.01833 3.12991 -3.12233 0.02590 1.07982 -2.01196 -2.10125 1.09015 -0.01371 -3.14087 3.11426 -0.01289 0.00854 -3.13624 -3.13978 -0.00137 0.09778 -3.03832 -3.09099 0.05610 0.03406 -3.13247 -3.06037 0.05628 0.00752 -3.13087 3.13460 -0.00379 3.10310 -0.01973 -0.01688 -3.13972 -0.00332 -3.13257 3.11893 -0.01032 -0.00858 3.13156 -3.13934 0.00080 -1.03116 1.05138 -3.13239 2.10071 -2.09993 -0.00052 0.01496 -3.13896 -3.12518 0.00408 -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 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00002 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00002 0.00003 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00000 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0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00002 0.00003 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00000 -0.00002 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00000 -0.00007 -0.00006 0.00002 0.00002 -0.00012 -0.00012 -0.00013 0.00016 0.00015 -0.00036 -0.00036 -0.00037 -0.00002 -0.00002 -0.00002 0.00001 -0.00010 -0.00011 -0.00005 -0.00006 0.00007 0.00008 0.00008 0.00002 0.00003 0.00003 0.00003 0.00002 0.00008 0.00007 0.00004 0.00002 0.00004 0.00003 0.00013 0.00013 0.00013 0.00012 0.00001 0.00001 0.00002 0.00002 0.00001 0.00000 0.00002 0.00002 -0.00007 -0.00008 -0.00007 -0.00008 0.00005 0.00006 0.00005 0.00006 -0.00003 -0.00003 -0.00003 -0.00003 0.00004 0.00004 0.00005 0.00005 -0.00003 -0.00001 -0.00003 -0.00001 0.00004 0.00003 0.00000 -0.00001 0.00045 0.00044 0.00042 0.00048 0.00048 0.00046 -0.00001 -0.00003 -0.00000 -0.00002 2.55919 2.56409 2.55483 2.72941 2.54881 2.54658 2.72585 2.52463 2.72615 2.31335 2.49619 2.53330 2.66084 2.86486 2.64407 2.65094 2.81586 2.06306 2.06156 2.62899 2.05150 2.62783 2.04914 2.77636 2.55425 2.63390 2.04949 2.04943 2.66052 2.05307 2.60637 2.04518 2.60931 2.85437 2.65280 2.04267 2.04778 2.06309 2.05691 2.06253 2.06606 2.06447 2.05711 2.07552 2.03605 2.02513 2.04755 2.17605 2.07820 2.02820 2.07247 2.15409 2.05597 2.02199 1.90418 1.79804 1.91667 1.92022 1.89669 2.12176 2.07634 2.08501 2.12330 2.06902 2.09084 2.12699 2.12646 2.02874 2.08579 2.09395 2.10335 2.08467 2.09493 2.10357 2.09429 2.03325 2.15545 2.13203 1.95174 2.19941 2.13569 2.03939 2.10785 2.05762 2.08720 2.13820 2.17509 1.98286 2.12519 2.04284 2.11975 2.12059 2.08756 2.09896 2.09660 1.85750 1.86609 1.95281 1.86479 1.95258 1.96357 1.92550 1.83900 1.93087 1.92639 1.91669 1.92431 1.92299 1.92832 1.84956 1.92604 1.91861 1.91695 1.11492 -1.05809 -3.07097 0.11249 -3.00830 0.06576 -3.07058 1.04054 3.11977 -1.08385 3.11777 0.00018 1.16897 -0.96382 -3.03945 -3.09590 0.02336 -0.01033 3.12125 3.11071 -0.07073 0.01195 3.11370 0.49965 2.66620 -1.53008 -2.68367 -0.51712 1.56979 0.00379 -3.12426 -3.09854 0.05660 -0.01829 3.12993 -3.12229 0.02593 1.07996 -2.01183 -2.10113 1.09028 -0.01370 -3.14086 3.11428 -0.01288 0.00855 -3.13623 -3.13976 -0.00135 0.09771 -3.03839 -3.09106 0.05602 0.03411 -3.13241 -3.06032 0.05634 0.00749 -3.13090 3.13457 -0.00382 3.10315 -0.01969 -0.01684 -3.13967 -0.00335 -3.13258 3.11890 -0.01033 -0.00854 3.13159 -3.13934 0.00079 -1.03071 1.05183 -3.13196 2.10119 -2.09945 -0.00006 0.01495 -3.13899 -3.12519 0.00406 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000001 0.000981 0.000169 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.911499e-09 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 1 2 3 4 4 5 5 6 6 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 19 20 20 21 21 22 22 23 25 25 25 26 26 26 24 24 24 11 17 18 25 19 26 18 17 21 10 11 12 13 14 27 28 15 29 16 30 18 19 16 31 32 20 33 23 34 22 24 23 35 36 37 38 39 40 41 42 1.3543 1.3568 1.352 1.4443 1.3488 1.3476 1.4425 1.336 1.4426 1.2242 1.3209 1.3406 1.4081 1.516 1.3992 1.4028 1.4901 1.0917 1.0909 1.3912 1.0856 1.3906 1.0844 1.4692 1.3517 1.3938 1.0845 1.0845 1.4079 1.0864 1.3792 1.0823 1.3808 1.5105 1.4038 1.0809 1.0836 1.0917 1.0885 1.0914 1.0933 1.0925 1.0886 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 18 19 17 10 10 11 9 9 13 4 4 4 9 9 27 9 9 15 10 10 16 10 10 18 12 12 16 13 13 15 4 4 8 5 5 7 6 6 14 17 17 23 8 8 22 21 21 23 20 20 22 1 1 1 2 2 3 5 5 5 37 37 38 6 6 6 40 40 41 4 5 6 8 9 9 9 10 10 10 11 11 11 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 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 17 25 26 21 11 12 12 13 14 14 9 27 28 27 28 28 15 29 29 16 30 30 18 19 19 16 31 31 15 32 32 8 20 20 7 14 14 14 33 33 23 34 34 22 24 24 23 35 35 22 36 36 2 3 21 3 21 21 37 38 39 38 39 39 40 41 42 41 42 42 118.9181 116.6571 116.0326 117.3155 124.6793 119.0722 116.2065 118.7435 123.4199 117.7991 115.8513 109.1013 103.0204 109.817 110.0208 108.6722 121.5677 118.9655 119.4623 121.6565 118.5456 119.7968 121.8675 121.8388 116.2366 119.5071 119.975 120.5126 119.4431 120.0309 120.5257 119.9935 116.4967 123.4982 122.156 111.8271 126.0162 122.3658 116.8491 120.7706 117.8929 119.5878 122.5101 124.624 113.6095 121.7639 117.0459 121.4534 121.5006 119.6084 120.2613 120.1265 106.4268 106.9187 111.8866 106.8444 111.8758 112.5043 110.3229 105.3669 110.6307 110.374 109.8178 110.2551 110.1788 110.4856 105.9724 110.354 109.9289 109.8321 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 17 11 11 25 25 18 18 18 26 26 19 19 19 21 21 17 17 11 11 12 12 10 10 10 12 12 12 10 10 11 11 9 9 14 14 9 9 13 13 9 9 29 29 10 10 30 30 10 10 19 19 10 10 18 18 12 12 31 31 4 4 8 8 17 17 34 34 8 8 24 24 8 8 8 22 22 22 21 21 35 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 20 20 20 20 21 21 21 21 21 21 21 21 21 21 22 22 22 11 11 11 17 17 18 18 25 25 25 19 19 26 26 26 17 17 21 21 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 16 16 16 16 20 20 20 20 23 23 23 23 22 22 22 22 24 24 24 24 24 24 23 23 23 9 27 28 8 20 7 14 37 38 39 14 33 40 41 42 4 20 22 24 13 14 13 14 4 27 28 4 27 28 15 29 15 29 16 30 16 30 18 19 18 19 16 31 16 31 15 32 15 32 5 7 5 7 6 33 6 33 13 32 13 32 23 34 23 34 22 36 22 36 23 35 23 35 1 2 3 1 2 3 20 36 20 63.88 -60.6237 -175.9537 6.449 -172.3592 3.7665 -175.9325 59.6258 178.7567 -62.0927 178.6256 0.0016 66.9977 -55.2026 -174.1263 -177.3812 1.3397 -0.5907 178.8336 178.2364 -4.046 0.6879 178.4054 28.6242 152.7574 -87.6716 -153.7638 -29.6306 89.9405 0.2154 -179.008 -177.5378 3.2387 -1.0501 179.3304 -178.8966 1.4839 61.8693 -115.2767 -120.3929 62.4611 -0.7855 -179.9584 178.4341 -0.7387 0.4893 -179.6933 -179.8959 -0.0785 5.6021 -174.0828 -177.1008 3.2142 1.9516 -179.4773 -175.3463 3.2248 0.4309 -179.3855 179.5992 -0.2172 177.7947 -1.1304 -0.9674 -179.8926 -0.1903 -179.4829 178.7013 -0.5913 -0.4917 179.4252 -179.8712 0.0457 -59.081 60.2398 -179.4725 120.3617 -120.3174 -0.0297 0.8571 -179.8493 -179.0598 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 694 A 668 A 668 1064 694 95 95 2544.3055991139 42 42 42 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 -0.0514047735 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.171273 0.000000 2.174298 2.175309 0.000000 4.946822 4.992918 5.855801 0.000000 6.953326 7.663539 8.328853 3.136031 0.000000 4.034724 5.584650 5.026277 4.127285 4.687145 0.000000 7.230981 7.975826 8.145340 3.503303 2.251805 4.128164 0.000000 2.831170 2.841879 3.565893 2.312002 5.013420 3.592871 5.149652 0.000000 4.290544 5.034494 6.011220 2.508783 3.090882 3.864728 4.429180 3.013660 0.000000 4.508437 5.701261 6.200638 3.012085 2.759715 2.856499 3.732233 3.485973 1.408055 0.000000 4.827078 4.955712 6.158452 1.444340 3.076727 4.575679 4.265992 2.713579 1.516026 2.590387 0.000000 4.281524 5.021108 6.233740 3.718968 4.229447 4.794071 5.782175 3.752080 1.399187 2.419703 2.475791 0.000000 4.686118 6.254792 6.574852 4.393607 3.765121 3.104407 4.727982 4.477392 2.418735 1.402822 3.847978 2.762585 0.000000 5.160349 6.270152 6.466442 2.823072 2.333838 2.354817 2.402555 3.676160 2.552278 1.490082 3.092590 3.813541 2.477496 0.000000 4.501301 5.668972 6.630634 4.909902 4.938653 4.957505 6.462736 4.704727 2.435410 2.812047 3.781507 1.391200 2.404558 4.300151 0.000000 4.696388 6.254219 6.790974 5.183339 4.747594 4.222169 6.015831 5.012486 2.810302 2.439105 4.322180 2.405874 1.390584 3.775382 1.393806 0.000000 4.066425 4.087265 4.652315 1.348778 4.193043 3.567476 4.064635 1.320930 3.072664 3.383535 2.406107 4.172180 4.618181 3.121986 5.232353 5.416823 0.000000 6.453028 7.286197 7.629030 2.907395 1.347594 3.654156 1.224174 4.520691 3.287033 2.586598 3.336883 4.603987 3.631774 1.469193 5.258465 4.860523 3.612768 0.000000 4.949190 6.210163 5.952247 3.478959 3.557790 1.335977 2.796084 3.743844 3.567138 2.484411 4.065965 4.750586 3.115334 1.351656 5.113666 4.433202 3.265284 2.396101 0.000000 4.859650 4.871383 4.948967 2.344304 4.760888 3.708011 3.922067 2.404125 4.319039 4.318708 3.674363 5.506619 5.504691 3.601052 6.483292 6.481111 1.407891 3.891375 3.329281 0.000000 2.375019 2.376935 2.381716 3.518102 6.143939 3.675110 5.950151 1.340563 4.185523 4.428477 4.050255 4.807896 5.208685 4.492530 5.553276 5.729881 2.273139 5.460744 4.169895 2.713326 0.000000 3.459545 3.461150 2.755835 4.079263 6.623914 3.808425 5.946131 2.409802 5.197681 5.206572 4.961632 6.008623 6.015885 4.889504 6.735417 6.735882 2.731553 5.728164 4.259941 2.405443 1.380786 0.000000 4.603058 4.605797 4.158229 3.596127 5.993191 3.822079 4.991221 2.784705 5.238277 5.146842 4.788698 6.296137 6.141960 4.481604 7.140040 7.069853 2.387731 5.011009 3.852731 1.379228 2.374870 1.403808 0.000000 1.354289 1.356848 1.351964 4.697198 7.183178 4.425807 7.240914 2.387586 4.735370 5.077600 4.859431 4.946692 5.561187 5.479503 5.467879 5.754563 3.612763 6.612260 5.195658 4.221317 1.510472 2.526646 3.787324 0.000000 8.267209 8.778891 9.531273 3.951146 1.442457 5.987759 2.659417 6.099219 4.350837 4.192934 4.002606 5.411507 5.174130 3.672367 6.192453 6.091881 5.124543 2.375059 4.766523 5.527660 7.254904 7.639242 6.837900 8.382654 0.000000 4.578805 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0.3011021 0.1747935 0.1513891 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= 668 RedAO= T EigKep= 1.37D-06 NBF= 668 NBsUse= 665 1.00D-06 EigRej= 8.03D-07 NBFU= 665 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= 690 690 690 690 690 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1351.16343218346 -1351.16343218357 -0.000000000109 -1351.16343218 2 1.346107370793e+03 -8.258254452216e+03 3.016724390937e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323644490 LenY= 11323162160 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= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) 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. 13000 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 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= 800000000 NMat= 126 IRICut= 315 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 5.42D-14 1.00D-09 XBig12= 2.78D+02 5.15D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 5.42D-14 1.00D-09 XBig12= 5.88D+01 1.13D+00. 126 vectors produced by pass 2 Test12= 5.42D-14 1.00D-09 XBig12= 5.13D-01 5.51D-02. 126 vectors produced by pass 3 Test12= 5.42D-14 1.00D-09 XBig12= 2.17D-03 6.38D-03. 126 vectors produced by pass 4 Test12= 5.42D-14 1.00D-09 XBig12= 5.47D-06 2.70D-04. 118 vectors produced by pass 5 Test12= 5.42D-14 1.00D-09 XBig12= 1.04D-08 5.98D-06. 56 vectors produced by pass 6 Test12= 5.42D-14 1.00D-09 XBig12= 1.86D-11 3.85D-07. 3 vectors produced by pass 7 Test12= 5.42D-14 1.00D-09 XBig12= 2.93D-14 1.91D-08. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 807 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 317.11 Bohr**3. 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2.04602 2.05629 2.07002 2.07550 2.08195 2.08728 2.10071 2.11286 2.12042 2.13704 2.15244 2.15932 2.17210 2.18178 2.19183 2.20009 2.21273 2.22801 2.23263 2.26261 2.26380 2.29767 2.30900 2.36714 2.38048 2.38684 2.39412 2.41762 2.43109 2.43328 2.44425 2.45293 2.45872 2.47005 2.49647 2.50969 2.52025 2.52689 2.54858 2.56203 2.56663 2.57498 2.58193 2.61086 2.61434 2.62480 2.64205 2.65022 2.66375 2.67140 2.67745 2.71814 2.72256 2.73469 2.74143 2.75114 2.75433 2.76741 2.77006 2.77330 2.78746 2.78921 2.80132 2.80590 2.81946 2.82141 2.83042 2.84070 2.84419 2.85490 2.86122 2.86476 2.87028 2.87927 2.89131 2.89845 2.90235 2.90637 2.92517 2.93624 2.95586 2.97412 2.98398 2.99578 3.00576 3.00739 3.02300 3.04395 3.04703 3.06435 3.07650 3.09441 3.11598 3.12499 3.14093 3.14351 3.15733 3.18149 3.18983 3.21037 3.22803 3.24202 3.24796 3.25531 3.27202 3.28930 3.33011 3.36606 3.37625 3.37988 3.41155 3.43931 3.44957 3.45935 3.49333 3.52366 3.57177 3.58745 3.59476 3.60676 3.61527 3.64072 3.68687 3.70567 3.74070 3.74556 3.76512 3.76726 3.77361 3.78701 3.79641 3.80315 3.82154 3.83025 3.85764 3.87501 3.89667 3.89986 3.90874 3.99032 3.99600 4.03603 4.03817 4.04703 4.05143 4.06973 4.07456 4.09658 4.12136 4.12836 4.14399 4.16840 4.19767 4.20126 4.21089 4.32631 4.36901 4.41841 4.45406 4.56229 4.71360 4.85904 4.90740 4.93349 5.09109 5.10812 5.12051 5.19315 5.22607 5.24584 5.41401 5.44825 5.46836 5.64979 5.80758 5.85388 5.90170 6.32466 6.36664 6.37460 6.38526 6.39584 6.43524 6.48828 6.72493 6.75793 23.52763 23.66192 23.73464 23.78606 23.86416 23.89333 23.92033 23.93409 23.94226 23.98023 23.98672 24.00518 24.06244 24.08758 24.10296 24.14975 24.18867 24.22242 35.70481 49.91833 49.95836 49.99545 50.05435 66.75279 66.76549 66.83480 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 F F F O O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.100068 -0.105949 -0.162036 -0.000323 -0.093351 0.011240 -0.348952 0.036846 0.592141 0.072836 -0.530275 -0.075232 -0.084305 0.080539 -0.327134 -0.306725 -0.200033 -0.110582 -0.590062 0.128541 -0.367352 -0.059992 -0.463960 0.670678 -0.215351 -0.274254 0.192090 0.227515 0.148264 0.146709 0.157274 0.157190 0.184204 0.181659 0.175389 0.180964 0.180088 0.178416 0.177637 0.178220 0.174497 0.183001 -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 25 26 F F F O O O O N C C C C C C C C C C C C C C C C C C -0.100068 -0.105949 -0.162036 -0.000323 -0.093351 0.011240 -0.348952 0.036846 0.592141 0.072836 -0.110670 0.073032 0.062404 0.080539 -0.169861 -0.149535 -0.200033 -0.110582 -0.405858 0.310200 -0.367352 0.115397 -0.282996 0.670678 0.320790 0.261463 -0.00000 2.72038923e-02 -1.30895992e+00 5.33231341e-01 3.07454296e+02 -5.03068307e-01 3.55230431e+02 -3.82587245e+01 -1.75057485e+01 2.88657432e+02 -9.9373 -8.5302 -6.4644 -0.0010 -0.0005 0.0007 17.1976 22.0007 25.0666 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.2899 21.7629 25.0250 40.1672 60.7936 64.5825 71.8455 85.2122 105.3141 117.6578 131.4834 135.3285 146.4721 163.6265 172.7993 188.1049 209.2499 241.3633 268.7899 290.0154 295.7881 313.0666 318.1404 335.7097 337.4105 368.4560 382.6482 398.3520 413.7183 448.6235 462.4720 502.7157 522.3933 530.4181 551.2229 565.5455 607.1400 632.5046 659.5491 664.6177 695.2315 705.8348 734.6208 748.8946 751.1666 766.4098 780.2088 796.6576 826.9947 848.2431 881.7760 899.3549 912.7704 927.8150 961.2249 968.2933 1003.7321 1005.5523 1007.3691 1013.9505 1014.5711 1027.0812 1057.3637 1065.3877 1078.5681 1084.7355 1117.2860 1123.4697 1140.1628 1142.5404 1169.2664 1172.9747 1185.8305 1185.9486 1200.6090 1210.5386 1212.1085 1265.9047 1275.9501 1292.7513 1297.1202 1308.9253 1316.4445 1329.3024 1370.7792 1404.9058 1420.0249 1459.3927 1469.0980 1473.0080 1475.1483 1476.7798 1476.9955 1483.4235 1485.7278 1487.5406 1491.8972 1520.0086 1605.4003 1610.7326 1629.4708 1638.1332 1640.3822 1700.1562 3032.8451 3046.3296 3064.0763 3108.9415 3111.6261 3122.9107 3151.8366 3154.4092 3156.9764 3166.9291 3168.1944 3177.4850 3188.6787 3189.7423 3209.8972 3221.9887 7.8996 12.3912 7.4739 5.4813 5.3546 4.8378 4.5679 4.7318 4.5455 3.5846 5.2463 2.3091 4.0366 1.4088 2.0395 2.1492 3.8368 5.6958 3.9879 3.6472 6.7413 3.5574 4.0164 8.0136 9.9325 4.3765 5.6828 7.9679 7.7604 3.1695 4.1722 4.2863 6.4607 7.1683 7.5003 6.2133 6.3200 5.6026 8.2455 5.8580 5.9793 4.9477 6.2921 1.9125 1.7344 3.9196 7.0012 3.0513 2.2908 4.8625 1.5528 4.0630 1.4151 5.8412 1.5350 1.4084 1.3373 7.1563 7.4938 3.1133 1.3944 3.0955 4.1099 11.4778 3.9023 2.8521 1.9232 3.0759 2.9592 2.2444 1.2795 1.2609 1.3057 1.1182 1.6382 2.4108 1.6319 2.0420 2.2580 2.0454 3.9020 3.8340 4.7723 1.4532 4.0074 1.5532 1.4880 1.8322 1.5933 1.5429 2.2501 1.0745 1.2795 1.0439 1.0443 1.0693 1.5643 2.4292 6.0173 6.9273 6.1901 5.7361 6.3005 8.5598 1.0315 1.0300 1.0591 1.1080 1.1069 1.1081 1.1045 1.1063 1.0875 1.0885 1.0920 1.0930 1.0981 1.0901 1.0955 1.0954 0.0007 0.0035 0.0028 0.0052 0.0117 0.0119 0.0139 0.0202 0.0297 0.0292 0.0534 0.0249 0.0510 0.0222 0.0359 0.0448 0.0990 0.1955 0.1698 0.1807 0.3475 0.2054 0.2395 0.5321 0.6662 0.3501 0.4902 0.7449 0.7826 0.3758 0.5258 0.6382 1.0388 1.1882 1.3427 1.1709 1.3726 1.3206 2.1133 1.5245 1.7028 1.4523 2.0007 0.6320 0.5766 1.3565 2.5110 1.1410 0.9231 2.0613 0.7114 1.9362 0.6947 2.9626 0.8356 0.7780 0.7938 4.2633 4.4805 1.8859 0.8456 1.9239 2.7072 7.6758 2.6746 1.9772 1.4145 2.2874 2.2665 1.7262 1.0307 1.0222 1.0818 0.9266 1.3913 2.0814 1.4126 1.9280 2.1659 2.0140 3.8681 3.8702 4.8729 1.5130 4.4366 1.8062 1.7678 2.2992 2.0261 1.9724 2.8848 1.3807 1.6446 1.3535 1.3581 1.3940 2.0514 3.3068 9.1373 10.5891 9.6838 9.0691 9.9889 14.5779 5.5900 5.6317 5.8583 6.3100 6.3144 6.3675 6.4645 6.4858 6.3862 6.4318 6.4580 6.5018 6.5786 6.5349 6.6503 6.7002 1.1923 0.5164 0.5043 0.3393 13.7124 0.8004 1.2568 2.7554 4.0244 1.6787 1.6372 0.6204 0.3265 0.1372 1.6766 0.8492 4.5615 2.1818 11.0613 1.9519 10.5954 39.9923 10.4149 6.8554 1.2453 6.6045 5.6589 3.5985 16.9286 11.6114 3.0781 2.0492 0.1667 1.7447 3.8806 10.5373 4.1282 12.2224 18.4270 16.9857 2.7817 3.4960 2.0374 39.9939 66.4255 17.5100 39.4623 35.5370 121.0149 7.1546 11.9208 75.3003 1.0345 1.5973 8.8115 6.9240 0.4500 28.4988 69.1393 62.8465 7.6997 110.6641 31.5634 403.5750 380.7147 28.0382 58.6090 548.8092 173.0401 643.5670 1.2428 2.4241 74.2338 6.1274 4.3169 1.9454 227.7319 304.8848 363.6292 43.9122 319.4463 70.6224 28.8270 29.0224 240.1847 24.4820 23.1188 86.2617 36.1226 43.8074 29.7544 16.5917 42.1170 18.3609 18.8836 8.1472 171.7823 23.9268 8.3574 85.0104 568.0448 21.1859 139.1535 541.2949 75.2578 42.5832 41.6412 31.2110 11.0330 26.1710 11.1465 17.6203 7.9298 4.7739 1.4637 26.8284 20.7683 4.6442 0.4175 0.1476 0.16 -0.02 0.03 -0.08 -0.09 0.14 0.16 -0.06 0.27 0.04 0.04 -0.06 -0.04 -0.03 0.06 -0.15 0.08 -0.08 -0.12 -0.02 0.05 0.06 -0.01 0.01 0.02 0.04 -0.03 -0.03 0.03 -0.02 0.03 0.04 -0.04 0.07 0.05 -0.05 -0.04 0.04 -0.02 -0.09 0.02 -0.00 0.06 0.05 -0.05 0.01 0.04 -0.04 0.05 0.01 -0.07 -0.08 -0.01 0.04 -0.14 0.05 -0.03 0.05 -0.01 -0.16 0.07 -0.04 0.01 0.07 -0.07 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/picoxystrobin/octan #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction picoxystrobin CONF26 octanol 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 19 19 19 16 16 16 16 14 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 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1 1 0 0 0 0 2 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 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 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 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 694 A 668 A 668 1064 694 95 95 2544.3055991139 42 42 42 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 -0.0514047735 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.171273 0.000000 2.174298 2.175309 0.000000 4.946822 4.992918 5.855801 0.000000 6.953326 7.663539 8.328853 3.136031 0.000000 4.034724 5.584650 5.026277 4.127285 4.687145 0.000000 7.230981 7.975826 8.145340 3.503303 2.251805 4.128164 0.000000 2.831170 2.841879 3.565893 2.312002 5.013420 3.592871 5.149652 0.000000 4.290544 5.034494 6.011220 2.508783 3.090882 3.864728 4.429180 3.013660 0.000000 4.508437 5.701261 6.200638 3.012085 2.759715 2.856499 3.732233 3.485973 1.408055 0.000000 4.827078 4.955712 6.158452 1.444340 3.076727 4.575679 4.265992 2.713579 1.516026 2.590387 0.000000 4.281524 5.021108 6.233740 3.718968 4.229447 4.794071 5.782175 3.752080 1.399187 2.419703 2.475791 0.000000 4.686118 6.254792 6.574852 4.393607 3.765121 3.104407 4.727982 4.477392 2.418735 1.402822 3.847978 2.762585 0.000000 5.160349 6.270152 6.466442 2.823072 2.333838 2.354817 2.402555 3.676160 2.552278 1.490082 3.092590 3.813541 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6.143939 3.675110 5.950151 1.340563 4.185523 4.428477 4.050255 4.807896 5.208685 4.492530 5.553276 5.729881 2.273139 5.460744 4.169895 2.713326 0.000000 3.459545 3.461150 2.755835 4.079263 6.623914 3.808425 5.946131 2.409802 5.197681 5.206572 4.961632 6.008623 6.015885 4.889504 6.735417 6.735882 2.731553 5.728164 4.259941 2.405443 1.380786 0.000000 4.603058 4.605797 4.158229 3.596127 5.993191 3.822079 4.991221 2.784705 5.238277 5.146842 4.788698 6.296137 6.141960 4.481604 7.140040 7.069853 2.387731 5.011009 3.852731 1.379228 2.374870 1.403808 0.000000 1.354289 1.356848 1.351964 4.697198 7.183178 4.425807 7.240914 2.387586 4.735370 5.077600 4.859431 4.946692 5.561187 5.479503 5.467879 5.754563 3.612763 6.612260 5.195658 4.221317 1.510472 2.526646 3.787324 0.000000 8.267209 8.778891 9.531273 3.951146 1.442457 5.987759 2.659417 6.099219 4.350837 4.192934 4.002606 5.411507 5.174130 3.672367 6.192453 6.091881 5.124543 2.375059 4.766523 5.527660 7.254904 7.639242 6.837900 8.382654 0.000000 4.578805 6.099087 5.030560 5.192519 5.910892 1.442610 4.913977 4.420041 5.263955 4.297216 5.846588 6.170626 4.457230 3.632240 6.293219 5.512804 4.402572 4.736960 2.357470 4.138668 4.094265 3.787576 3.816276 4.803170 7.111140 0.000000 4.615287 4.349371 5.866623 2.076049 4.140966 5.239824 5.295938 2.646372 2.147651 3.425187 1.091726 2.580601 4.542298 4.076221 3.958926 4.766738 2.698951 4.413804 4.923239 4.043504 3.936103 4.991863 5.015802 4.539463 4.969362 6.446779 0.000000 5.902831 5.987432 7.241174 1.996559 2.637105 5.331255 4.173955 3.758656 2.149632 3.087831 1.090933 2.985130 4.313694 3.469896 4.243880 4.787062 3.242456 3.284464 4.614813 4.338460 5.093741 5.918145 5.579379 5.944531 3.266455 6.625120 1.773304 0.000000 4.571277 4.869975 6.407475 3.979978 4.860116 5.684296 6.482121 3.974694 2.146505 3.400228 2.627459 1.085606 3.848027 4.693121 2.144681 3.387896 4.468548 5.345263 5.635227 5.866276 5.054346 6.328747 6.664638 5.089522 5.881739 7.019256 2.308918 3.054668 0.000000 5.244590 6.977536 7.002173 5.056646 4.107570 2.919163 4.703980 5.147655 3.396089 2.144190 4.727821 3.846922 1.084361 2.641505 3.388078 2.146668 5.193249 3.766138 2.963149 5.863190 5.727149 6.348191 6.406257 6.128843 5.471498 4.101804 5.500349 5.153707 4.932325 0.000000 4.941851 6.010376 7.088758 5.836135 5.922158 5.928816 7.531282 5.489909 3.413054 3.896538 4.624639 2.149270 3.392474 5.384620 1.084546 2.157301 6.137995 6.320942 6.171738 7.429926 6.270894 7.520757 8.036080 5.970059 7.110299 7.211620 4.618712 5.043553 2.467056 4.291006 0.000000 5.259647 6.974959 7.358341 6.245317 5.634102 4.804231 6.835739 5.959088 3.894768 3.417076 5.406496 3.393656 2.149280 4.626724 2.157411 1.084513 6.419019 5.721597 5.144580 7.427521 6.551208 7.523534 7.925742 6.436947 6.951331 5.961057 5.827013 5.849019 4.289569 2.472193 2.495314 0.000000 5.794380 6.930509 6.514961 3.951611 3.909413 2.067914 2.474294 4.406706 4.508553 3.477402 4.785950 5.762151 4.129298 2.123651 6.178131 5.478513 3.714301 2.586455 1.086440 3.366688 4.719261 4.506066 3.824537 5.881461 4.888000 2.481426 5.666656 5.231567 6.609352 3.850107 7.243205 6.153878 0.000000 5.893907 5.912424 6.019356 2.557970 4.491865 4.220071 3.345872 3.362786 4.761071 4.677494 3.995234 6.053201 5.925306 3.718555 7.062108 7.006385 2.158272 3.603408 3.531544 1.082264 3.794044 3.405298 2.162881 5.300193 5.022288 4.627817 4.507079 4.416239 6.430946 6.211969 8.051247 7.964224 3.311321 0.000000 3.736143 3.737213 2.436107 5.159531 7.640829 4.383654 6.860544 3.380350 6.153648 6.101322 6.005539 6.875624 6.774268 5.793138 7.493698 7.443795 3.811749 6.691633 5.019401 3.394124 2.152349 1.080932 2.173665 2.763793 8.674639 4.051404 5.988165 6.982164 7.194089 7.029308 8.222604 8.143382 5.201894 4.318710 0.000000 5.523411 5.524923 4.823894 4.480140 6.655258 4.410552 5.335234 3.868342 6.226382 6.020897 5.759911 7.333129 6.984435 5.179010 8.147952 7.989808 3.380900 5.577398 4.398485 2.140775 3.365936 2.161477 1.083638 4.680143 7.392672 4.100346 6.034312 6.475376 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4.705593 4.009460 3.783352 4.182222 4.390619 7.979173 1.088576 6.747341 7.159648 7.127595 4.439387 7.138155 5.927561 3.531067 5.360724 3.832832 4.514108 8.124808 8.729410 8.236717 1.786526 1.784776 0.000000 C18H16F3NO4 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 0 351.19210959999975 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0.3011021 0.1747935 0.1513891 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= 668 RedAO= T EigKep= 1.37D-06 NBF= 668 NBsUse= 665 1.00D-06 EigRej= 8.03D-07 NBFU= 665 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= 688 688 688 688 688 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1351.16343218341 -1351.16343218347 -0.000000000060 -1351.16343218 2 1.346107370705e+03 -8.258254451645e+03 3.016724390454e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323644490 LenY= 11323162160 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. PT639.300S Sat May 7 11:23:43 2022 -24.72374 -24.71906 -24.71846 -19.17369 -19.16918 -19.16875 -19.11006 -14.32876 -10.43653 -10.30607 -10.28136 -10.24716 -10.24207 -10.23079 -10.22146 -10.21683 -10.20265 -10.19455 -10.19305 -10.19104 -10.18923 -10.18365 -10.17371 -10.17364 -10.17301 -10.17188 -1.32595 -1.23987 -1.23527 -1.10906 -1.09237 -1.08776 -1.01859 -0.96771 -0.86944 -0.82442 -0.81540 -0.80781 -0.77503 -0.74505 -0.73883 -0.72897 -0.70215 -0.69442 -0.65998 -0.64016 -0.62183 -0.60583 -0.60471 -0.60016 -0.59550 -0.58515 -0.55911 -0.54473 -0.52659 -0.51349 -0.51052 -0.50602 -0.49813 -0.48668 -0.48406 -0.48138 -0.48069 -0.47625 -0.47276 -0.45600 -0.45273 -0.45142 -0.44503 -0.44164 -0.43190 -0.42732 -0.42367 -0.41740 -0.41366 -0.41092 -0.40729 -0.40374 -0.39474 -0.37819 -0.37038 -0.36411 -0.36224 -0.35709 -0.34765 -0.34185 -0.33790 -0.31149 -0.30677 -0.29796 -0.29417 -0.26331 -0.25568 -0.25060 -0.23257 -0.05558 -0.04351 -0.02606 -0.01674 -0.01513 0.00345 0.01386 0.01525 0.01909 0.02943 0.03139 0.03392 0.03813 0.03950 0.04628 0.05068 0.05543 0.05661 0.06070 0.06367 0.06680 0.07048 0.07539 0.07826 0.08190 0.08605 0.08865 0.09315 0.09775 0.10065 0.10230 0.10466 0.10812 0.11132 0.11443 0.11850 0.11955 0.12504 0.12671 0.12922 0.13367 0.13739 0.13862 0.14416 0.14480 0.14983 0.15346 0.15684 0.15835 0.16149 0.16302 0.16483 0.16677 0.17012 0.17167 0.17488 0.17741 0.18058 0.18482 0.19066 0.19184 0.19543 0.19967 0.20139 0.20276 0.20548 0.20668 0.21023 0.21340 0.21552 0.21561 0.21890 0.21955 0.22294 0.22648 0.22884 0.23100 0.23435 0.23846 0.24171 0.24261 0.24409 0.25025 0.25247 0.25440 0.25713 0.25839 0.26297 0.26501 0.27050 0.27065 0.27493 0.27613 0.27752 0.28216 0.28959 0.28984 0.29386 0.29663 0.29932 0.30395 0.30551 0.31165 0.31435 0.31705 0.32177 0.32354 0.32644 0.32956 0.33334 0.33786 0.34506 0.34661 0.34898 0.35273 0.35732 0.36154 0.36234 0.36490 0.36837 0.36890 0.37169 0.37826 0.38170 0.38771 0.39139 0.39433 0.39859 0.40232 0.40517 0.40819 0.41744 0.42193 0.42459 0.42997 0.44121 0.44354 0.45030 0.45682 0.46328 0.46759 0.47374 0.48124 0.48304 0.49270 0.49801 0.49996 0.50789 0.51588 0.52539 0.52889 0.53765 0.54271 0.54878 0.55497 0.56117 0.56671 0.56825 0.57479 0.57863 0.58487 0.58836 0.59749 0.60240 0.60794 0.61240 0.62707 0.63157 0.63346 0.63874 0.64661 0.64893 0.65104 0.65939 0.66487 0.67284 0.67763 0.67848 0.68002 0.68687 0.69091 0.69265 0.69380 0.70112 0.70828 0.71397 0.72169 0.72464 0.72581 0.73020 0.73203 0.73662 0.74430 0.74834 0.75190 0.75716 0.76198 0.76633 0.77859 0.78521 0.78919 0.79548 0.80091 0.80270 0.81080 0.81578 0.82066 0.82929 0.83355 0.84558 0.85597 0.85962 0.86415 0.87509 0.87773 0.89651 0.90107 0.90805 0.91473 0.92636 0.93647 0.94870 0.95568 0.96486 0.98038 0.98120 1.00377 1.00715 1.01116 1.02373 1.02717 1.03414 1.04068 1.05721 1.06051 1.06684 1.07222 1.08210 1.08870 1.09217 1.10384 1.10532 1.11547 1.12287 1.12583 1.13976 1.14008 1.15113 1.16444 1.17224 1.17611 1.19008 1.20572 1.21544 1.22003 1.22072 1.23967 1.24822 1.25161 1.28421 1.28891 1.30513 1.30647 1.32979 1.33635 1.34159 1.35340 1.36185 1.37066 1.38320 1.39363 1.39580 1.41452 1.42477 1.42992 1.43234 1.44003 1.44549 1.44901 1.45526 1.46639 1.47045 1.47923 1.48668 1.49325 1.50564 1.51222 1.51877 1.52478 1.53077 1.53329 1.54113 1.54441 1.54616 1.55683 1.56084 1.56557 1.57533 1.57861 1.57958 1.58255 1.59067 1.60056 1.60617 1.61074 1.61620 1.62505 1.63348 1.65211 1.65740 1.66301 1.67194 1.68215 1.68822 1.69785 1.70316 1.71434 1.72080 1.72738 1.73643 1.74165 1.75163 1.76233 1.76516 1.76979 1.77973 1.78788 1.79074 1.80189 1.81587 1.82332 1.82834 1.83790 1.84698 1.84872 1.86031 1.86743 1.87010 1.88316 1.89198 1.90669 1.91652 1.92409 1.92723 1.93429 1.93772 1.94525 1.95370 1.95862 1.97913 1.98886 1.99080 1.99417 2.00087 2.01341 2.01876 2.02141 2.03485 2.04602 2.05629 2.07002 2.07550 2.08195 2.08728 2.10071 2.11286 2.12042 2.13704 2.15244 2.15932 2.17210 2.18178 2.19183 2.20009 2.21273 2.22801 2.23263 2.26261 2.26380 2.29767 2.30900 2.36714 2.38048 2.38684 2.39412 2.41762 2.43109 2.43328 2.44425 2.45293 2.45872 2.47005 2.49647 2.50969 2.52025 2.52689 2.54858 2.56203 2.56663 2.57498 2.58193 2.61086 2.61434 2.62480 2.64205 2.65022 2.66375 2.67140 2.67745 2.71814 2.72256 2.73469 2.74143 2.75114 2.75433 2.76741 2.77006 2.77330 2.78746 2.78921 2.80132 2.80590 2.81946 2.82141 2.83042 2.84070 2.84419 2.85490 2.86122 2.86476 2.87028 2.87927 2.89131 2.89845 2.90235 2.90637 2.92517 2.93624 2.95586 2.97412 2.98398 2.99578 3.00576 3.00739 3.02300 3.04395 3.04703 3.06435 3.07650 3.09441 3.11598 3.12499 3.14093 3.14351 3.15733 3.18149 3.18983 3.21037 3.22803 3.24202 3.24796 3.25531 3.27202 3.28930 3.33011 3.36606 3.37625 3.37988 3.41155 3.43931 3.44957 3.45935 3.49333 3.52366 3.57177 3.58745 3.59476 3.60676 3.61527 3.64072 3.68687 3.70567 3.74070 3.74556 3.76512 3.76726 3.77361 3.78701 3.79641 3.80315 3.82154 3.83025 3.85764 3.87501 3.89667 3.89986 3.90874 3.99032 3.99600 4.03603 4.03817 4.04703 4.05143 4.06973 4.07456 4.09658 4.12136 4.12836 4.14399 4.16840 4.19767 4.20126 4.21089 4.32631 4.36901 4.41841 4.45406 4.56229 4.71360 4.85904 4.90740 4.93349 5.09109 5.10812 5.12051 5.19315 5.22607 5.24584 5.41401 5.44825 5.46836 5.64979 5.80758 5.85388 5.90170 6.32466 6.36664 6.37460 6.38526 6.39584 6.43524 6.48828 6.72493 6.75793 23.52763 23.66192 23.73464 23.78606 23.86416 23.89333 23.92033 23.93409 23.94226 23.98023 23.98672 24.00518 24.06244 24.08758 24.10296 24.14975 24.18867 24.22242 35.70481 49.91833 49.95836 49.99545 50.05435 66.75279 66.76549 66.83480 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 F F F O O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.100068 -0.105949 -0.162036 -0.000323 -0.093351 0.011240 -0.348952 0.036846 0.592141 0.072836 -0.530275 -0.075232 -0.084305 0.080539 -0.327134 -0.306725 -0.200033 -0.110582 -0.590062 0.128541 -0.367352 -0.059992 -0.463960 0.670678 -0.215351 -0.274254 0.192090 0.227515 0.148264 0.146709 0.157274 0.157190 0.184204 0.181659 0.175389 0.180964 0.180088 0.178416 0.177637 0.178220 0.174497 0.183001 -0.00000 0.0691 -3.3270 1.3553 3.5932 -155.7766 -137.7586 -133.3744 18.8624 -12.1278 -6.6001 -13.4734 4.5446 8.9288 18.8624 -12.1278 -6.6001 25.6920 4.3018 31.4207 -65.9449 -20.3821 -24.0313 4.0581 -7.0150 9.8348 12.0472 -5078.1672 -2691.7172 -1566.8090 20.6118 -231.7983 58.6249 -11.1392 -58.0121 -90.3258 -1471.8461 -1106.0637 -710.5845 18.3446 -24.9798 -5.8213 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA APULGAR 2022-05-07T00:00:00.000 0 Wavefunction picoxystrobin CONF26 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1351.1634322 RMSD=1.231e-10 Dipole=-0.7422968,-0.4616696,1.1109944 Quadrupole=8.0675034,-3.6870667,-4.3804367,1.3870906,-14.9305627,10.3043469 PG=C01 [X(C18H16F3N1O4)] 0 -1.6709690788 2.4097285087 -1.5931483868 0 -2.5152273654 1.1877048479 -3.1769136698 0 -3.8102486779 2.0241845759 -1.6422500601 0 0.292862524 -2.0139061527 -0.5704707017 0 2.8754536673 -2.0434338386 1.2083038298 0 -0.5196806425 1.0797275916 2.0379162296 0 1.3056080755 -2.5559734173 2.7391574416 0 -1.1891727122 -0.350745231 -1.1891950947 0 1.7882148866 -0.0204318629 -0.8602532462 0 1.7769480956 0.3837438677 0.4884996213 0 1.318814465 -1.3727652607 -1.3594437224 0 2.3087729356 0.8480263246 -1.8259264927 0 2.2762162945 1.6529968771 0.8165798028 0 1.215314881 -0.4480792456 1.5898540853 0 2.8180946484 2.096601253 -1.4837428655 0 2.7975602286 2.5046867401 -0.1511745096 0 -0.9166075658 -1.4252867098 -0.4709151637 0 1.7669246565 -1.7682881788 1.9234732356 0 0.1346495946 -0.0551068661 2.3002836523 0 -1.8227470492 -2.0018422148 0.4393875854 0 -2.3876355402 0.2221503425 -1.0086782735 0 -3.3542761481 -0.2388170499 -0.1370799285 0 -3.0513123813 -1.3955273952 0.598386864 0 -2.6000499505 1.4584653626 -1.8500637539 0 3.4526778586 -3.353164916 1.3874638265 0 -1.6726845897 1.3506838831 2.8614982443 0 0.9742548704 -1.2869994496 -2.3918141732 0 2.1402783648 -2.0897468121 -1.3238291728 0 2.3017234946 0.5413475975 -2.8672899968 0 2.2558655446 1.9653448753 1.8547814867 0 3.2147565441 2.7495255414 -2.2535414425 0 3.181147764 3.4785800745 0.1326572462 0 -0.2553598024 -0.6714784321 3.1054738437 0 -1.5322641573 -2.8826530202 0.997140152 0 -4.3016272243 0.2695623694 -0.0253185961 0 -3.7748613539 -1.8021150234 1.295118214 0 2.7306236406 -4.1260086916 1.1168125852 0 4.3102040538 -3.3845118312 0.7178124495 0 3.7748772678 -3.4933484491 2.4208019405 0 -1.3634935161 1.5381702715 3.8932872603 0 -2.3759680765 0.5156554628 2.8213389657 0 -2.1353430005 2.2435693237 2.4447236371 Gaussian 16 7-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C18H16F3NO4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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 0 351.19210959999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;8;4;5;6;7;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0F0F0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.671,2.4097,-1.5931;-2.5152,1.1877,-3.1769;-3.8102,2.0242,-1.6422;.2929,-2.0139,-.5705;2.8755,-2.0434,1.2083;-.5197,1.0797,2.0379;1.3056,-2.556,2.7392;-1.1892,-.3507,-1.1892;1.7882,-.0204,-.8603;1.7769,.3837,.4885;1.3188,-1.3728,-1.3594;2.3088,.848,-1.8259;2.2762,1.653,.8166;1.2153,-.4481,1.5899;2.8181,2.0966,-1.4837;2.7976,2.5047,-.1512;-.9166,-1.4253,-.4709;1.7669,-1.7683,1.9235;.1346,-.0551,2.3003;-1.8227,-2.0018,.4394;-2.3876,.2221,-1.0087;-3.3543,-.2388,-.1371;-3.0513,-1.3955,.5984;-2.6,1.4585,-1.8501;3.4527,-3.3532,1.3875;-1.6727,1.3507,2.8615;.9743,-1.287,-2.3918;2.1403,-2.0897,-1.3238;2.3017,.5413,-2.8673;2.2559,1.9653,1.8548;3.2148,2.7495,-2.2535;3.1811,3.4786,.1327;-.2554,-.6715,3.1055;-1.5323,-2.8827,.9971;-4.3016,.2696,-.0253;-3.7749,-1.8021,1.2951;2.7306,-4.126,1.1168;4.3102,-3.3845,.7178;3.7749,-3.4933,2.4208;-1.3635,1.5382,3.8933;-2.376,.5157,2.8213;-2.1353,2.2436,2.4447; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/picoxystrobin/octan #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 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 picoxystrobin CONF26 octanol 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 19 19 19 16 16 16 16 14 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 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1 1 0 0 0 0 2 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 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 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 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 694 A 668 A 668 1064 694 95 95 2544.3055991139 42 42 42 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 -0.0514047735 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.171273 0.000000 2.174298 2.175309 0.000000 4.946822 4.992918 5.855801 0.000000 6.953326 7.663539 8.328853 3.136031 0.000000 4.034724 5.584650 5.026277 4.127285 4.687145 0.000000 7.230981 7.975826 8.145340 3.503303 2.251805 4.128164 0.000000 2.831170 2.841879 3.565893 2.312002 5.013420 3.592871 5.149652 0.000000 4.290544 5.034494 6.011220 2.508783 3.090882 3.864728 4.429180 3.013660 0.000000 4.508437 5.701261 6.200638 3.012085 2.759715 2.856499 3.732233 3.485973 1.408055 0.000000 4.827078 4.955712 6.158452 1.444340 3.076727 4.575679 4.265992 2.713579 1.516026 2.590387 0.000000 4.281524 5.021108 6.233740 3.718968 4.229447 4.794071 5.782175 3.752080 1.399187 2.419703 2.475791 0.000000 4.686118 6.254792 6.574852 4.393607 3.765121 3.104407 4.727982 4.477392 2.418735 1.402822 3.847978 2.762585 0.000000 5.160349 6.270152 6.466442 2.823072 2.333838 2.354817 2.402555 3.676160 2.552278 1.490082 3.092590 3.813541 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0.3011021 0.1747935 0.1513891 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= 668 RedAO= T EigKep= 1.37D-06 NBF= 668 NBsUse= 665 1.00D-06 EigRej= 8.03D-07 NBFU= 665 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= 688 688 688 688 688 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1351.16343218341 -1351.16343218 1 1.346107370644e+03 -8.258254451870e+03 3.016724390740e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323644490 LenY= 11323162160 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 4.1539 298.48 0.0212 0.000 95 96 0.69993 -1351.01077997 2 Singlet-A 4.5922 269.99 0.1522 0.000 92 97 -0.16233 95 97 0.65467 3 Singlet-A 4.6678 265.62 0.0072 0.000 90 96 0.10912 94 96 0.68292 4 Singlet-A 4.7905 258.81 0.0786 0.000 89 98 -0.12893 93 96 0.63428 95 97 -0.11117 95 98 0.20333 5 Singlet-A 4.8807 254.03 0.0126 0.000 94 97 0.55160 94 99 -0.11778 95 98 -0.22941 95 99 -0.14633 95 100 0.26384 6 Singlet-A 4.9275 251.62 0.0127 0.000 93 96 -0.18585 93 97 -0.10949 94 97 0.19894 95 98 0.62125 95 100 0.10918 7 Singlet-A 4.9946 248.24 0.0404 0.000 91 97 0.13135 92 96 0.39283 92 97 0.30575 93 97 -0.23930 95 97 0.14175 95 99 -0.36864 8 Singlet-A 5.0432 245.85 0.0035 0.000 92 96 0.47897 93 97 0.43193 94 97 0.16561 95 99 0.12038 95 100 -0.11393 9 Singlet-A 5.0961 243.29 0.0537 0.000 92 96 -0.20754 92 97 0.16647 93 97 0.46497 94 97 -0.15358 95 98 0.11389 95 99 -0.35688 10 Singlet-A 5.1382 241.30 0.0266 0.000 92 96 0.20997 92 97 -0.18846 94 97 -0.26544 94 99 -0.19314 95 100 0.52850 PT20543S Sat May 7 12:06:35 2022 -24.72374 -24.71906 -24.71846 -19.17369 -19.16918 -19.16875 -19.11006 -14.32876 -10.43653 -10.30607 -10.28136 -10.24716 -10.24207 -10.23079 -10.22146 -10.21683 -10.20265 -10.19455 -10.19305 -10.19104 -10.18923 -10.18365 -10.17371 -10.17364 -10.17301 -10.17188 -1.32595 -1.23987 -1.23527 -1.10906 -1.09237 -1.08776 -1.01859 -0.96771 -0.86944 -0.82442 -0.81540 -0.80781 -0.77503 -0.74505 -0.73883 -0.72897 -0.70215 -0.69442 -0.65998 -0.64016 -0.62183 -0.60583 -0.60471 -0.60016 -0.59550 -0.58515 -0.55911 -0.54473 -0.52659 -0.51349 -0.51052 -0.50602 -0.49813 -0.48668 -0.48406 -0.48138 -0.48069 -0.47625 -0.47276 -0.45600 -0.45273 -0.45142 -0.44503 -0.44164 -0.43190 -0.42732 -0.42367 -0.41740 -0.41366 -0.41092 -0.40729 -0.40374 -0.39474 -0.37819 -0.37038 -0.36411 -0.36224 -0.35709 -0.34765 -0.34185 -0.33790 -0.31149 -0.30677 -0.29796 -0.29417 -0.26331 -0.25568 -0.25060 -0.23257 -0.05558 -0.04351 -0.02606 -0.01674 -0.01513 0.00345 0.01386 0.01525 0.01909 0.02943 0.03139 0.03392 0.03813 0.03950 0.04628 0.05068 0.05543 0.05661 0.06070 0.06367 0.06680 0.07048 0.07539 0.07826 0.08190 0.08605 0.08865 0.09315 0.09775 0.10065 0.10230 0.10466 0.10812 0.11132 0.11443 0.11850 0.11955 0.12504 0.12671 0.12922 0.13367 0.13739 0.13862 0.14416 0.14480 0.14983 0.15346 0.15684 0.15835 0.16149 0.16302 0.16483 0.16677 0.17012 0.17167 0.17488 0.17741 0.18058 0.18482 0.19066 0.19184 0.19543 0.19967 0.20139 0.20276 0.20548 0.20668 0.21023 0.21340 0.21552 0.21561 0.21890 0.21955 0.22294 0.22648 0.22884 0.23100 0.23435 0.23846 0.24171 0.24261 0.24409 0.25025 0.25247 0.25440 0.25713 0.25839 0.26297 0.26501 0.27050 0.27065 0.27493 0.27613 0.27752 0.28216 0.28959 0.28984 0.29386 0.29663 0.29932 0.30395 0.30551 0.31165 0.31435 0.31705 0.32177 0.32354 0.32644 0.32956 0.33334 0.33786 0.34506 0.34661 0.34898 0.35273 0.35732 0.36154 0.36234 0.36490 0.36837 0.36890 0.37169 0.37826 0.38170 0.38771 0.39139 0.39433 0.39859 0.40232 0.40517 0.40819 0.41744 0.42193 0.42459 0.42997 0.44121 0.44354 0.45030 0.45682 0.46328 0.46759 0.47374 0.48124 0.48304 0.49270 0.49801 0.49996 0.50789 0.51588 0.52539 0.52889 0.53765 0.54271 0.54878 0.55497 0.56117 0.56671 0.56825 0.57479 0.57863 0.58487 0.58836 0.59749 0.60240 0.60794 0.61240 0.62707 0.63157 0.63346 0.63874 0.64661 0.64893 0.65104 0.65939 0.66487 0.67284 0.67763 0.67848 0.68002 0.68687 0.69091 0.69265 0.69380 0.70112 0.70828 0.71397 0.72169 0.72464 0.72581 0.73020 0.73203 0.73662 0.74430 0.74834 0.75190 0.75716 0.76198 0.76633 0.77859 0.78521 0.78919 0.79548 0.80091 0.80270 0.81080 0.81578 0.82066 0.82929 0.83355 0.84558 0.85597 0.85962 0.86415 0.87509 0.87773 0.89651 0.90107 0.90805 0.91473 0.92636 0.93647 0.94870 0.95568 0.96486 0.98038 0.98120 1.00377 1.00715 1.01116 1.02373 1.02717 1.03414 1.04068 1.05721 1.06051 1.06684 1.07222 1.08210 1.08870 1.09217 1.10384 1.10532 1.11547 1.12287 1.12583 1.13976 1.14008 1.15113 1.16444 1.17224 1.17611 1.19008 1.20572 1.21544 1.22003 1.22072 1.23967 1.24822 1.25161 1.28421 1.28891 1.30513 1.30647 1.32979 1.33635 1.34159 1.35340 1.36185 1.37066 1.38320 1.39363 1.39580 1.41452 1.42477 1.42992 1.43234 1.44003 1.44549 1.44901 1.45526 1.46639 1.47045 1.47923 1.48668 1.49325 1.50564 1.51222 1.51877 1.52478 1.53077 1.53329 1.54113 1.54441 1.54616 1.55683 1.56084 1.56557 1.57533 1.57861 1.57958 1.58255 1.59067 1.60056 1.60617 1.61074 1.61620 1.62505 1.63348 1.65211 1.65740 1.66301 1.67194 1.68215 1.68822 1.69785 1.70316 1.71434 1.72080 1.72738 1.73643 1.74165 1.75163 1.76233 1.76516 1.76979 1.77973 1.78788 1.79074 1.80189 1.81587 1.82332 1.82834 1.83790 1.84698 1.84872 1.86031 1.86743 1.87010 1.88316 1.89198 1.90669 1.91652 1.92409 1.92723 1.93429 1.93772 1.94525 1.95370 1.95862 1.97913 1.98886 1.99080 1.99417 2.00087 2.01341 2.01876 2.02141 2.03485 2.04602 2.05629 2.07002 2.07550 2.08195 2.08728 2.10071 2.11286 2.12042 2.13704 2.15244 2.15932 2.17210 2.18178 2.19183 2.20009 2.21273 2.22801 2.23263 2.26261 2.26380 2.29767 2.30900 2.36714 2.38048 2.38684 2.39412 2.41762 2.43109 2.43328 2.44425 2.45293 2.45872 2.47005 2.49647 2.50969 2.52025 2.52689 2.54858 2.56203 2.56663 2.57498 2.58193 2.61086 2.61434 2.62480 2.64205 2.65022 2.66375 2.67140 2.67745 2.71814 2.72256 2.73469 2.74143 2.75114 2.75433 2.76741 2.77006 2.77330 2.78746 2.78921 2.80132 2.80590 2.81946 2.82141 2.83042 2.84070 2.84419 2.85490 2.86122 2.86476 2.87028 2.87927 2.89131 2.89845 2.90235 2.90637 2.92517 2.93624 2.95586 2.97412 2.98398 2.99578 3.00576 3.00739 3.02300 3.04395 3.04703 3.06435 3.07650 3.09441 3.11598 3.12499 3.14093 3.14351 3.15733 3.18149 3.18983 3.21037 3.22803 3.24202 3.24796 3.25531 3.27202 3.28930 3.33011 3.36606 3.37625 3.37988 3.41155 3.43931 3.44957 3.45935 3.49333 3.52366 3.57177 3.58745 3.59476 3.60676 3.61527 3.64072 3.68687 3.70567 3.74070 3.74556 3.76512 3.76726 3.77361 3.78701 3.79641 3.80315 3.82154 3.83025 3.85764 3.87501 3.89667 3.89986 3.90874 3.99032 3.99600 4.03603 4.03817 4.04703 4.05143 4.06973 4.07456 4.09658 4.12136 4.12836 4.14399 4.16840 4.19767 4.20126 4.21089 4.32631 4.36901 4.41841 4.45406 4.56229 4.71360 4.85904 4.90740 4.93349 5.09109 5.10812 5.12051 5.19315 5.22607 5.24584 5.41401 5.44825 5.46836 5.64979 5.80758 5.85388 5.90170 6.32466 6.36664 6.37460 6.38526 6.39584 6.43524 6.48828 6.72493 6.75793 23.52763 23.66192 23.73464 23.78606 23.86416 23.89333 23.92033 23.93409 23.94226 23.98023 23.98672 24.00518 24.06244 24.08758 24.10296 24.14975 24.18867 24.22242 35.70481 49.91833 49.95836 49.99545 50.05435 66.75279 66.76549 66.83480 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 F F F O O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.100068 -0.105949 -0.162036 -0.000323 -0.093351 0.011240 -0.348952 0.036846 0.592141 0.072836 -0.530275 -0.075232 -0.084305 0.080539 -0.327134 -0.306725 -0.200033 -0.110582 -0.590062 0.128541 -0.367352 -0.059992 -0.463960 0.670678 -0.215351 -0.274254 0.192090 0.227515 0.148264 0.146709 0.157274 0.157190 0.184204 0.181659 0.175389 0.180964 0.180088 0.178416 0.177637 0.178220 0.174497 0.183001 -0.00000 0.0691 -3.3270 1.3553 3.5932 -155.7766 -137.7586 -133.3744 18.8624 -12.1278 -6.6001 -13.4734 4.5446 8.9288 18.8624 -12.1278 -6.6001 25.6920 4.3018 31.4207 -65.9449 -20.3821 -24.0313 4.0581 -7.0150 9.8348 12.0472 -5078.1672 -2691.7173 -1566.8090 20.6118 -231.7983 58.6249 -11.1392 -58.0121 -90.3258 -1471.8461 -1106.0637 -710.5845 18.3446 -24.9798 -5.8213 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA APULGAR 2022-05-07T00:00:00.000 0 Electronic spectrum picoxystrobin CONF26 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1351.1634322 RMSD=6.084e-09 PG=C01 [X(C18H16F3N1O4)] 0 -1.6709690788 2.4097285087 -1.5931483868 0 -2.5152273654 1.1877048479 -3.1769136698 0 -3.8102486779 2.0241845759 -1.6422500601 0 0.292862524 -2.0139061527 -0.5704707017 0 2.8754536673 -2.0434338386 1.2083038298 0 -0.5196806425 1.0797275916 2.0379162296 0 1.3056080755 -2.5559734173 2.7391574416 0 -1.1891727122 -0.350745231 -1.1891950947 0 1.7882148866 -0.0204318629 -0.8602532462 0 1.7769480956 0.3837438677 0.4884996213 0 1.318814465 -1.3727652607 -1.3594437224 0 2.3087729356 0.8480263246 -1.8259264927 0 2.2762162945 1.6529968771 0.8165798028 0 1.215314881 -0.4480792456 1.5898540853 0 2.8180946484 2.096601253 -1.4837428655 0 2.7975602286 2.5046867401 -0.1511745096 0 -0.9166075658 -1.4252867098 -0.4709151637 0 1.7669246565 -1.7682881788 1.9234732356 0 0.1346495946 -0.0551068661 2.3002836523 0 -1.8227470492 -2.0018422148 0.4393875854 0 -2.3876355402 0.2221503425 -1.0086782735 0 -3.3542761481 -0.2388170499 -0.1370799285 0 -3.0513123813 -1.3955273952 0.598386864 0 -2.6000499505 1.4584653626 -1.8500637539 0 3.4526778586 -3.353164916 1.3874638265 0 -1.6726845897 1.3506838831 2.8614982443 0 0.9742548704 -1.2869994496 -2.3918141732 0 2.1402783648 -2.0897468121 -1.3238291728 0 2.3017234946 0.5413475975 -2.8672899968 0 2.2558655446 1.9653448753 1.8547814867 0 3.2147565441 2.7495255414 -2.2535414425 0 3.181147764 3.4785800745 0.1326572462 0 -0.2553598024 -0.6714784321 3.1054738437 0 -1.5322641573 -2.8826530202 0.997140152 0 -4.3016272243 0.2695623694 -0.0253185961 0 -3.7748613539 -1.8021150234 1.295118214 0 2.7306236406 -4.1260086916 1.1168125852 0 4.3102040538 -3.3845118312 0.7178124495 0 3.7748772678 -3.4933484491 2.4208019405 0 -1.3634935161 1.5381702715 3.8932872603 0 -2.3759680765 0.5156554628 2.8213389657 0 -2.1353430005 2.2435693237 2.4447236371 Gaussian 16 7-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C18H16F3NO4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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 0 351.19210959999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;8;4;5;6;7;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0F0F0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.671,2.4097,-1.5931;-2.5152,1.1877,-3.1769;-3.8102,2.0242,-1.6422;.2929,-2.0139,-.5705;2.8755,-2.0434,1.2083;-.5197,1.0797,2.0379;1.3056,-2.556,2.7392;-1.1892,-.3507,-1.1892;1.7882,-.0204,-.8603;1.7769,.3837,.4885;1.3188,-1.3728,-1.3594;2.3088,.848,-1.8259;2.2762,1.653,.8166;1.2153,-.4481,1.5899;2.8181,2.0966,-1.4837;2.7976,2.5047,-.1512;-.9166,-1.4253,-.4709;1.7669,-1.7683,1.9235;.1346,-.0551,2.3003;-1.8227,-2.0018,.4394;-2.3876,.2221,-1.0087;-3.3543,-.2388,-.1371;-3.0513,-1.3955,.5984;-2.6,1.4585,-1.8501;3.4527,-3.3532,1.3875;-1.6727,1.3507,2.8615;.9743,-1.287,-2.3918;2.1403,-2.0897,-1.3238;2.3017,.5413,-2.8673;2.2559,1.9653,1.8548;3.2148,2.7495,-2.2535;3.1811,3.4786,.1327;-.2554,-.6715,3.1055;-1.5323,-2.8827,.9971;-4.3016,.2696,-.0253;-3.7749,-1.8021,1.2951;2.7306,-4.126,1.1168;4.3102,-3.3845,.7178;3.7749,-3.4933,2.4208;-1.3635,1.5382,3.8933;-2.376,.5157,2.8213;-2.1353,2.2436,2.4447; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/picoxystrobin/octan #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point picoxystrobin CONF26 octanol 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 19 19 19 16 16 16 16 14 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 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1 1 0 0 0 0 2 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 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 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 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 1314 A 1158 A 1158 1684 1314 95 95 2544.3055991139 42 42 42 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 -0.0514047735 PCM SMD-Coulomb. 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0.3011021 0.1747935 0.1513891 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= 1158 RedAO= T EigKep= 1.04D-06 NBF= 1158 NBsUse= 1153 1.00D-06 EigRej= 9.82D-07 NBFU= 1153 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= 1292 1292 1292 1292 1292 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1351.16801642447 -1351.21145616604 -0.043439741577 -1351.25520608627 -0.043749920231 -1351.25570808548 -0.000501999210 -1351.25575524803 -0.000047162546 -1351.25575983209 -0.000004584060 -1351.25576086695 -0.000001034860 -1351.25576091192 -0.000000044970 -1351.25576091910 -0.000000007180 -1351.25576091927 -0.000000000167 -1351.25576091925 0.000000000014 -1351.25576091949 -0.000000000237 -1351.25576092 12 1.345671391820e+03 -8.258323318801e+03 3.017136907759e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321145306 LenY= 11319417396 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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14.62703 14.69099 14.80125 14.95120 14.99122 15.07699 15.08584 15.09118 15.12803 15.24883 19.28427 19.29478 19.31925 19.34979 19.35380 19.35924 19.37081 19.37617 19.41177 19.44899 19.46066 19.47359 19.62805 19.85540 19.86365 24.07203 24.26881 24.30545 24.32862 24.42583 24.43968 24.55640 24.95290 24.97175 24.99097 25.14768 25.23672 25.35529 25.41319 25.45152 25.67469 25.70940 25.79192 36.38123 50.24222 50.27408 50.35081 50.49473 66.99762 67.03904 67.05704 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 F F F O O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.479038 -0.471380 -0.555709 -0.634683 -0.541574 -0.407700 -0.831826 -1.076214 0.668874 0.629252 -0.048620 -0.444538 -0.420128 -0.204089 -0.457061 -0.259323 1.078255 0.670146 -0.011450 -0.196361 -0.071081 -0.178794 -0.068942 1.885723 -0.099985 -0.150560 0.160894 0.198013 0.144176 0.146498 0.152542 0.151389 0.216743 0.162457 0.156901 0.161602 0.178173 0.162208 0.162371 0.166179 0.183619 0.173040 -0.00000 0.0331 -3.1088 1.3051 3.3718 -155.2830 -137.9283 -133.1641 18.7591 -11.9511 -6.2951 -13.1579 4.1968 8.9610 18.7591 -11.9511 -6.2951 21.5654 4.0532 29.9405 -65.8847 -18.0506 -23.6794 2.9399 -6.6281 9.0406 11.8176 -5063.6405 -2699.2018 -1568.1756 24.9224 -224.8819 55.0718 -10.5167 -55.4316 -87.3803 -1468.1686 -1102.8959 -712.5506 16.6098 -24.0714 -7.6663 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA APULGAR 2022-05-07T00:00:00.000 0 Single Point picoxystrobin CONF26 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1351.2557609 RMSD=2.783e-09 Dipole=-0.7040802,-0.4160463,1.0444726 Quadrupole=8.0560643,-3.5808065,-4.4752578,1.3522038,-14.5801242,10.3440164 PG=C01 [X(C18H16F3N1O4)] 0 -1.6709690788 2.4097285087 -1.5931483868 0 -2.5152273654 1.1877048479 -3.1769136698 0 -3.8102486779 2.0241845759 -1.6422500601 0 0.292862524 -2.0139061527 -0.5704707017 0 2.8754536673 -2.0434338386 1.2083038298 0 -0.5196806425 1.0797275916 2.0379162296 0 1.3056080755 -2.5559734173 2.7391574416 0 -1.1891727122 -0.350745231 -1.1891950947 0 1.7882148866 -0.0204318629 -0.8602532462 0 1.7769480956 0.3837438677 0.4884996213 0 1.318814465 -1.3727652607 -1.3594437224 0 2.3087729356 0.8480263246 -1.8259264927 0 2.2762162945 1.6529968771 0.8165798028 0 1.215314881 -0.4480792456 1.5898540853 0 2.8180946484 2.096601253 -1.4837428655 0 2.7975602286 2.5046867401 -0.1511745096 0 -0.9166075658 -1.4252867098 -0.4709151637 0 1.7669246565 -1.7682881788 1.9234732356 0 0.1346495946 -0.0551068661 2.3002836523 0 -1.8227470492 -2.0018422148 0.4393875854 0 -2.3876355402 0.2221503425 -1.0086782735 0 -3.3542761481 -0.2388170499 -0.1370799285 0 -3.0513123813 -1.3955273952 0.598386864 0 -2.6000499505 1.4584653626 -1.8500637539 0 3.4526778586 -3.353164916 1.3874638265 0 -1.6726845897 1.3506838831 2.8614982443 0 0.9742548704 -1.2869994496 -2.3918141732 0 2.1402783648 -2.0897468121 -1.3238291728 0 2.3017234946 0.5413475975 -2.8672899968 0 2.2558655446 1.9653448753 1.8547814867 0 3.2147565441 2.7495255414 -2.2535414425 0 3.181147764 3.4785800745 0.1326572462 0 -0.2553598024 -0.6714784321 3.1054738437 0 -1.5322641573 -2.8826530202 0.997140152 0 -4.3016272243 0.2695623694 -0.0253185961 0 -3.7748613539 -1.8021150234 1.295118214 0 2.7306236406 -4.1260086916 1.1168125852 0 4.3102040538 -3.3845118312 0.7178124495 0 3.7748772678 -3.4933484491 2.4208019405 0 -1.3634935161 1.5381702715 3.8932872603 0 -2.3759680765 0.5156554628 2.8213389657 0 -2.1353430005 2.2435693237 2.4447236371