Gaussian 16 GINC-DEPAZ03 APULGAR Optimization kresoxim_methyl CONF2 octanol EM64L-G16RevC.01 4-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 42 83 83 620 (5D, 7F) 6-311+G(d,p) 120 120 C1[X(C18H19NO4)] C1[X(C18H19NO4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 294.1968999999998 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4214,.2202,-1.6342;-.1287,3.1024,.5173;.4438,-.4807,2.049;-1.9848,2.3912,-.5023;.2368,.761,1.5837;-1.6892,-.8034,-.8828;-.8268,-.312,-2.0192;-1.6576,-.2557,.4011;-2.5865,-1.8333,-1.1515;1.3857,-.6009,-1.1509;-2.5104,-.7538,1.3848;2.604,.0226,-.844;-.7411,.847,.7734;-3.4461,-2.3108,-.1762;-3.4076,-1.7692,1.1004;1.2178,-1.9665,-.9526;3.6195,-.7575,-.3072;2.8022,1.4871,-1.0934;2.2549,-2.7192,-.4138;3.4559,-2.1191,-.0795;-1.0199,2.1888,.1931;-.309,4.4138,-.0209;1.54,-.5013,2.95;-.6972,-1.1133,-2.7546;-1.3341,.5055,-2.5356;-2.6061,-2.2714,-2.1427;-2.4833,-.3273,2.3799;-4.1372,-3.1099,-.4107;-4.0689,-2.1375,1.8737;.2898,-2.4636,-1.1988;4.5633,-.2841,-.0622;3.828,1.7781,-.8698;2.6035,1.7568,-2.1323;2.1467,2.1005,-.4735;2.1093,-3.7803,-.2567;4.2634,-2.701,.3453;-1.2023,4.8889,.3868;-.3702,4.3956,-1.1094;.5685,4.9802,.2798;1.7101,-1.5487,3.1904;1.3113,.0449,3.8679;2.4419,-.0872,2.497; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3609755/Gau-25082.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3609755/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/kresoxim_methyl/octano #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 kresoxim_methyl CONF2 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 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 1 1 1 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 1.0078250 1.0078250 1.0078250 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 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 1 2 2 3 3 4 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 16 16 17 17 18 18 18 19 19 20 22 22 22 23 23 23 7 10 21 22 5 23 21 13 7 8 9 24 25 11 13 14 26 12 16 15 27 17 18 21 15 28 29 19 30 20 31 32 33 34 20 35 36 37 38 39 40 41 42 1.4105 1.3557 1.3169 1.4289 1.342 1.4191 1.2065 1.2729 1.5088 1.3962 1.3921 1.0954 1.0919 1.3939 1.4815 1.385 1.0839 1.4026 1.3901 1.3846 1.083 1.3886 1.4987 1.4882 1.3872 1.0823 1.0821 1.3901 1.0812 1.3902 1.0839 1.0895 1.0915 1.0909 1.3835 1.0825 1.0822 1.0908 1.0903 1.0869 1.088 1.0923 1.091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 21 5 3 7 7 8 1 1 1 6 6 24 6 6 11 6 6 14 1 1 12 8 8 15 10 10 17 5 5 8 9 9 15 11 11 14 10 10 19 12 12 20 12 12 12 32 32 33 16 16 20 17 17 19 2 2 4 2 2 2 37 37 38 3 3 3 40 40 41 1 2 3 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 10 22 23 13 8 9 9 6 24 25 24 25 25 11 13 13 14 26 26 12 16 16 15 27 27 17 18 18 8 21 21 15 28 28 14 29 29 19 30 30 20 31 31 32 33 34 33 34 34 20 35 35 19 36 36 4 13 13 37 38 39 38 39 39 40 41 42 41 42 42 119.885 117.2956 110.6558 113.6904 123.4953 117.6461 118.8332 115.0306 110.767 104.935 109.5731 109.5425 106.5714 119.6662 122.4845 117.8491 121.2783 119.1577 119.5631 115.2499 124.0558 120.6936 120.8996 119.5034 119.5867 118.0377 120.8552 121.1068 125.7949 116.9446 117.21 119.7501 119.8891 120.3582 119.5603 119.9227 120.5164 119.8075 121.5241 118.6655 121.837 118.6074 119.5555 110.5675 112.0696 112.0484 107.5031 107.3955 107.0077 120.4281 119.1163 120.4554 119.1706 120.2017 120.6252 124.5199 113.7514 121.7281 111.2397 111.5757 105.7883 109.5415 109.3184 109.2825 105.9671 111.3801 111.6808 109.1716 109.1437 109.4013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 10 10 10 7 7 22 22 21 21 21 23 5 5 5 3 3 8 8 8 9 9 9 7 7 9 9 7 7 8 8 6 6 13 13 6 6 11 11 6 6 26 26 1 1 16 16 1 1 12 12 8 8 27 27 10 10 18 18 10 10 10 17 17 17 5 5 8 8 9 9 28 28 10 10 30 30 12 12 31 31 16 16 35 35 1 1 1 1 1 2 2 2 2 2 3 3 3 3 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 7 7 7 10 10 21 21 22 22 22 5 23 23 23 13 13 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 18 18 21 21 21 21 15 15 15 15 19 19 19 19 20 20 20 20 20 20 20 20 6 24 25 12 16 4 13 37 38 39 13 40 41 42 8 21 1 24 25 1 24 25 11 13 11 13 14 26 14 26 15 27 15 27 5 21 5 21 15 28 15 28 17 18 17 18 19 30 19 30 14 29 14 29 20 31 20 31 32 33 34 32 33 34 2 4 2 4 11 29 11 29 20 35 20 35 19 36 19 36 17 36 17 36 69.8944 -55.0301 -169.6654 177.7716 -2.539 -1.4687 178.8195 66.809 -55.8475 -174.5879 -179.639 -173.7996 67.5911 -55.0608 3.7574 -178.9126 30.2779 155.8234 -87.5989 -151.5801 -26.0346 90.5431 178.6481 -1.5199 0.5269 -179.6411 -177.7649 2.5895 0.4664 -179.1792 -1.2014 179.9703 178.9589 0.1306 -112.5233 70.153 67.3116 -110.0121 -0.8008 179.7786 178.8433 -0.5772 178.1147 -2.0817 -1.586 178.2175 -178.0764 1.287 1.597 -179.0397 0.8701 -179.4165 179.6974 -0.5892 0.3257 -179.7146 -179.4773 0.4824 -175.5372 -55.6189 64.6951 4.2603 124.1786 -115.5074 5.4932 -174.2277 -176.9418 3.3373 0.1287 -179.5829 179.5465 -0.1652 -0.3167 179.5122 -179.6982 0.1307 0.9188 -179.6534 -179.0405 0.3873 -0.9229 179.6519 179.2505 -0.1748 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 643 A 620 A 980 643 2043.4361293685 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= 620 RedAO= T EigKep= 2.48D-06 NBF= 620 NBsUse= 615 1.00D-06 EigRej= 9.30D-07 NBFU= 615 Berny optimization. local minimum Step number 17 out of a maximum of 207 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00391 0.00747 0.00861 0.00992 0.01102 0.01322 0.01574 0.01598 0.01733 0.01871 0.02043 0.02147 0.02195 0.02216 0.02224 0.02230 0.02231 0.02239 0.02252 0.02256 0.02266 0.02271 0.02272 0.02282 0.02296 0.02695 0.03491 0.04721 0.05560 0.06638 0.07171 0.07195 0.07442 0.07729 0.10248 0.10264 0.10732 0.10800 0.12013 0.12891 0.14927 0.15706 0.15885 0.15983 0.15993 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16012 0.16017 0.16036 0.16065 0.16111 0.16184 0.16857 0.21987 0.21999 0.22511 0.22561 0.23352 0.24321 0.24477 0.24640 0.24808 0.24884 0.24955 0.25098 0.25107 0.25347 0.26731 0.27540 0.31196 0.32056 0.33011 0.33956 0.34066 0.34262 0.34553 0.34612 0.34633 0.34700 0.34736 0.34772 0.34879 0.34990 0.35074 0.35187 0.35528 0.35550 0.35654 0.35701 0.35723 0.35734 0.35792 0.36007 0.38175 0.41339 0.41967 0.42359 0.42899 0.42981 0.44396 0.45734 0.46652 0.47215 0.47334 0.47593 0.47899 0.48025 0.49201 0.51792 0.52928 0.59303 0.63137 0.76044 0.95064 1.01110 -8.59509245e-07 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 D84 2.70623 2.59693 2.51805 2.73512 2.59692 2.71888 2.29797 2.42567 2.86611 2.65282 2.64283 2.06791 2.06319 2.64653 2.81453 2.63003 2.05117 2.66146 2.63595 2.62779 2.04843 2.63564 2.84396 2.82994 2.63480 2.04924 2.04875 2.63886 2.04298 2.64006 2.05145 2.06360 2.06872 2.06594 2.62804 2.04964 2.04908 2.06180 2.06212 2.05579 2.05937 2.06615 2.06307 2.09532 2.03014 1.91910 1.97791 2.15555 2.05455 2.07265 2.01260 1.91910 1.81209 1.92184 1.90798 1.88353 2.08989 2.13963 2.05363 2.11671 2.07821 2.08825 2.00530 2.16505 2.11275 2.10979 2.07827 2.09511 2.05751 2.09815 2.12752 2.18965 2.03497 2.05856 2.09087 2.09243 2.09983 2.08627 2.09396 2.10293 2.08848 2.11035 2.08411 2.12450 2.06982 2.08886 1.93301 1.94031 1.93969 1.89133 1.89195 1.86524 2.09985 2.08074 2.10259 2.08323 2.09674 2.10322 2.16357 1.99018 2.12942 1.92661 1.92105 1.83550 1.92112 1.92915 1.92895 1.83396 1.92749 1.92614 1.92318 1.92128 1.92973 1.23291 -0.95227 -2.96362 3.11473 -0.04111 -0.04934 3.08518 1.07474 -1.04943 -3.12739 3.04718 -3.10790 1.10174 -1.03728 0.04364 -3.10217 0.50441 2.68817 -1.52860 -2.66944 -0.48568 1.58074 3.11345 -0.03671 0.00442 3.13745 -3.09935 0.04642 0.01157 -3.12585 -0.01703 3.13089 3.13271 -0.00256 -1.98203 1.16384 1.15117 -1.98615 -0.01513 3.13804 3.12227 -0.00776 3.11935 -0.01733 -0.00846 3.13804 -3.11522 0.00254 0.01129 3.12904 0.01356 -3.13462 -3.13442 0.00059 -0.00040 -3.13855 3.13619 -0.00195 -3.09151 -0.98775 1.08756 0.05520 2.15896 -2.04892 0.02239 -3.12613 -3.12310 0.01158 0.00245 -3.13252 3.13242 -0.00255 -0.00515 3.13097 -3.12326 0.01285 0.00635 -3.13341 -3.13873 0.00469 -0.00352 3.13623 -3.13957 0.00018 -0.00003 0.00005 0.00003 -0.00001 -0.00006 0.00004 0.00004 0.00001 0.00003 0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00002 -0.00000 -0.00002 -0.00001 -0.00003 -0.00000 -0.00002 0.00000 -0.00005 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00004 -0.00002 -0.00000 0.00003 0.00007 -0.00006 -0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00000 0.00001 -0.00000 0.00005 -0.00005 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00003 0.00003 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00002 0.00001 0.00001 -0.00000 0.00002 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00003 0.00004 0.00003 -0.00001 -0.00001 -0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 0.00002 0.00000 0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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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-0.00001 -0.00000 -0.00000 0.00001 0.00002 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00002 -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 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00009 -0.00009 -0.00008 0.00008 0.00005 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00014 0.00014 0.00014 0.00007 0.00005 0.00009 0.00008 0.00009 0.00009 0.00008 0.00008 -0.00002 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00007 -0.00006 -0.00006 -0.00005 -0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00004 -0.00000 -0.00001 0.00003 0.00004 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00014 0.00010 0.00013 0.00009 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 2.70623 2.59692 2.51805 2.73513 2.59693 2.71888 2.29796 2.42567 2.86611 2.65283 2.64283 2.06791 2.06319 2.64653 2.81453 2.63003 2.05117 2.66146 2.63596 2.62779 2.04843 2.63564 2.84396 2.82995 2.63480 2.04924 2.04875 2.63886 2.04298 2.64006 2.05145 2.06360 2.06872 2.06594 2.62804 2.04964 2.04908 2.06180 2.06212 2.05579 2.05937 2.06616 2.06307 2.09532 2.03014 1.91910 1.97789 2.15555 2.05454 2.07265 2.01259 1.91910 1.81209 1.92185 1.90800 1.88352 2.08989 2.13964 2.05363 2.11672 2.07821 2.08825 2.00530 2.16505 2.11275 2.10979 2.07827 2.09510 2.05750 2.09816 2.12751 2.18965 2.03497 2.05855 2.09086 2.09243 2.09983 2.08627 2.09396 2.10293 2.08849 2.11036 2.08410 2.12450 2.06982 2.08885 1.93300 1.94031 1.93970 1.89132 1.89194 1.86523 2.09984 2.08074 2.10259 2.08323 2.09674 2.10322 2.16357 1.99018 2.12941 1.92661 1.92104 1.83549 1.92112 1.92915 1.92895 1.83396 1.92749 1.92614 1.92318 1.92128 1.92973 1.23282 -0.95236 -2.96369 3.11480 -0.04106 -0.04932 3.08516 1.07473 -1.04945 -3.12740 3.04719 -3.10776 1.10188 -1.03714 0.04371 -3.10212 0.50450 2.68825 -1.52852 -2.66935 -0.48560 1.58082 3.11343 -0.03671 0.00441 3.13745 -3.09933 0.04643 0.01158 -3.12584 -0.01702 3.13090 3.13271 -0.00255 -1.98210 1.16378 1.15111 -1.98620 -0.01513 3.13804 3.12227 -0.00775 3.11932 -0.01736 -0.00846 3.13803 -3.11519 0.00257 0.01129 3.12905 0.01356 -3.13463 -3.13442 0.00058 -0.00040 -3.13855 3.13620 -0.00195 -3.09150 -0.98775 1.08757 0.05520 2.15895 -2.04892 0.02253 -3.12602 -3.12297 0.01167 0.00245 -3.13252 3.13241 -0.00255 -0.00515 3.13097 -3.12327 0.01284 0.00635 -3.13341 -3.13873 0.00470 -0.00352 3.13622 -3.13957 0.00018 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000016 0.000605 0.000132 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.520960e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 3 4 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 16 16 17 17 18 18 18 19 19 20 22 22 22 23 23 23 7 10 21 22 5 23 21 13 7 8 9 24 25 11 13 14 26 12 16 15 27 17 18 21 15 28 29 19 30 20 31 32 33 34 20 35 36 37 38 39 40 41 42 1.4321 1.3742 1.3325 1.4474 1.3742 1.4388 1.216 1.2836 1.5167 1.4038 1.3985 1.0943 1.0918 1.4005 1.4894 1.3918 1.0854 1.4084 1.3949 1.3906 1.084 1.3947 1.505 1.4975 1.3943 1.0844 1.0842 1.3964 1.0811 1.3971 1.0856 1.092 1.0947 1.0932 1.3907 1.0846 1.0843 1.0911 1.0912 1.0879 1.0898 1.0934 1.0917 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 21 5 3 7 7 8 1 1 1 6 6 24 6 6 11 6 6 14 1 1 12 8 8 15 10 10 17 5 5 8 9 9 15 11 11 14 10 10 19 12 12 20 12 12 12 32 32 33 16 16 20 17 17 19 2 2 4 2 2 2 37 37 38 3 3 3 40 40 41 1 2 3 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 10 22 23 13 8 9 9 6 24 25 24 25 25 11 13 13 14 26 26 12 16 16 15 27 27 17 18 18 8 21 21 15 28 28 14 29 29 19 30 30 20 31 31 32 33 34 33 34 34 20 35 35 19 36 36 4 13 13 37 38 39 38 39 39 40 41 42 41 42 42 120.0533 116.3182 109.9565 113.3256 123.5038 117.7168 118.7543 115.3135 109.9565 103.8253 110.1133 109.3193 107.9182 119.742 122.5918 117.6645 121.2788 119.0727 119.6481 114.8952 124.0481 121.0517 120.882 119.0763 120.0407 117.8864 120.2152 121.8977 125.4576 116.5949 117.947 119.7978 119.8874 120.3115 119.5346 119.9753 120.489 119.6614 120.9143 119.4104 121.7249 118.5921 119.6827 110.7532 111.1716 111.1358 108.3652 108.4008 106.8702 120.3123 119.2174 120.4695 119.36 120.1344 120.5055 123.9631 114.0288 122.0068 110.3867 110.0679 105.1663 110.0719 110.5319 110.5209 105.078 110.4372 110.3597 110.1899 110.0813 110.5653 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 10 10 10 7 7 22 22 21 21 21 23 5 5 5 3 3 8 8 8 9 9 9 7 7 9 9 7 7 8 8 6 6 13 13 6 6 11 11 6 6 26 26 1 1 16 16 1 1 12 12 8 8 27 27 10 10 18 18 10 10 10 17 17 17 5 5 8 8 9 9 28 28 10 10 30 30 12 12 31 31 16 16 35 1 1 1 1 1 2 2 2 2 2 3 3 3 3 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 7 7 7 10 10 21 21 22 22 22 5 23 23 23 13 13 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 18 18 21 21 21 21 15 15 15 15 19 19 19 19 20 20 20 20 20 20 20 6 24 25 12 16 4 13 37 38 39 13 40 41 42 8 21 1 24 25 1 24 25 11 13 11 13 14 26 14 26 15 27 15 27 5 21 5 21 15 28 15 28 17 18 17 18 19 30 19 30 14 29 14 29 20 31 20 31 32 33 34 32 33 34 2 4 2 4 11 29 11 29 20 35 20 35 19 36 19 36 17 36 17 70.6403 -54.561 -169.8027 178.4606 -2.3557 -2.8268 176.7678 61.5783 -60.1277 -179.186 174.5903 -178.0694 63.125 -59.4317 2.5003 -177.7414 28.9005 154.0206 -87.5826 -152.9474 -27.8273 90.5695 178.3875 -2.1032 0.2535 179.7628 -177.5794 2.6598 0.663 -179.0978 -0.9757 179.3866 179.4911 -0.1467 -113.5617 66.6829 65.9573 -113.7981 -0.8668 179.7962 178.8926 -0.4444 178.7257 -0.9928 -0.4848 179.7967 -178.489 0.1453 0.6467 179.281 0.7769 -179.6007 -179.5888 0.0336 -0.0232 -179.8254 179.6903 -0.1119 -177.1302 -56.594 62.3125 3.1628 123.699 -117.3945 1.2826 -179.1139 -178.9402 0.6632 0.1402 -179.4802 179.4744 -0.146 -0.2949 179.3913 -178.9498 0.7364 0.3637 -179.5313 -179.8362 0.2688 -0.2018 179.6927 -179.884 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0495026986 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 0 294.1968999999998 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4748,.214,-1.621;.0303,3.077,.5356;.1725,-.5742,2.135;-1.7182,2.4693,-.7444;.1174,.7027,1.63;-1.7441,-.732,-.9965;-.7858,-.2838,-2.0833;-1.7575,-.1877,.2975;-2.6847,-1.714,-1.3231;1.3969,-.6471,-1.0764;-2.7,-.6375,1.2306;2.6113,-.048,-.689;-.7926,.8577,.7381;-3.6314,-2.144,-.3979;-3.639,-1.6041,.8875;1.1762,-2.0117,-.8897;3.582,-.8605,-.1035;2.8312,1.4253,-.9034;2.1671,-2.7974,-.2975;3.3715,-2.2266,.0996;-.8827,2.2096,.1001;.0349,4.3772,-.1003;1.2919,-.7005,3.03;-.6268,-1.0934,-2.8021;-1.2192,.5621,-2.6206;-2.6695,-2.149,-2.3174;-2.6943,-.217,2.2297;-4.3524,-2.9046,-.6764;-4.3661,-1.9369,1.6196;.2388,-2.4672,-1.1772;4.5212,-.41,.2021;3.838,1.715,-.5956;2.7013,1.6953,-1.9563;2.1117,2.0184,-.3327;1.9839,-3.8558,-.1467;4.1412,-2.8328,.5643;-.9168,4.8845,.0651;.2213,4.2701,-1.1701;.8463,4.9238,.3754;1.2807,-1.7412,3.3529;1.1694,-.0371,3.8905;2.2239,-.4805,2.5059; 0.3212088 0.2707949 0.2083510 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= 641 641 641 641 641 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= 620 RedAO= T EigKep= 2.48D-06 NBF= 620 NBsUse= 615 1.00D-06 EigRej= 9.75D-07 NBFU= 615 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= 641 641 641 641 641 MxSgAt= 42 MxSgA2= 42. 1 3.53721143e-01 -3.48248449e-01 3.92970465e-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 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 1 1 1 0.000694658 0.012203889 -0.003447742 0.010967612 0.003877614 0.004660725 -0.001938701 -0.017317123 0.003133378 -0.013607012 0.004613989 -0.011352679 0.006133494 0.015603655 0.001791697 -0.000768822 -0.000056875 -0.002210438 -0.008954506 -0.003216299 -0.006678533 0.001462662 -0.000709051 0.000772581 -0.000529620 -0.001999300 -0.004051239 0.006055536 -0.004458097 0.001751905 -0.001092688 0.001862464 0.004734036 0.001543104 0.002685542 -0.000058951 -0.008506972 0.002200563 -0.005579459 -0.003194457 -0.003731095 -0.001406286 -0.002744638 -0.001546392 0.003798718 -0.003843597 -0.004439058 -0.001672123 0.004176834 0.001545808 0.001468695 0.001372329 0.003953303 0.000373043 -0.001149378 -0.004757535 0.000614944 0.003845753 -0.002149863 0.001760636 0.003834233 -0.008778153 0.005712312 0.000060914 0.011168891 -0.003303469 0.010517164 -0.002206363 0.008441407 0.001391446 -0.000256619 0.000245529 0.000149256 0.001653263 0.000870280 0.000136610 -0.000375707 -0.001128985 0.001011725 0.000613853 0.000731800 -0.001032335 -0.001203105 -0.000288868 -0.000954961 -0.000547343 0.001065064 -0.000380321 0.001240336 0.000254158 0.000987662 0.000681506 0.000243961 0.002044805 -0.000005628 0.000574761 -0.001676323 -0.000502859 -0.002010112 -0.003001815 0.000335844 0.000982443 -0.000231476 -0.001535675 0.000330305 0.001098394 -0.000827103 0.000656525 -0.001664131 -0.001442584 0.000611942 -0.000493959 -0.002258776 -0.000898019 0.001361335 -0.000223302 0.001085160 -0.000775740 -0.001839713 -0.000518793 -0.002110677 0.001386146 0.000495117 -0.000193395 0.000756954 -0.002555427 0.017317123 0.004288935 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1053.29053025977 -1053.29053080848 -0.000000548710 -1053.29053080984 -0.000000001358 -1053.29053081469 -0.000000004851 -1053.29053081492 -0.000000000228 -1053.29053081517 -0.000000000244 -1053.29053081498 0.000000000181 -1053.29053081502 -0.000000000040 -1053.29053082 8 1.048929295180e+03 -6.530589589577e+03 2.392416694951e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245883344 LenY= 4245469252 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) PT173546.300S Wed May 4 08:06:02 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 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 H H H -0.034621 -0.029123 0.234884 -0.296589 -0.355458 0.863709 -0.700357 0.373063 -0.225678 0.167470 -0.314555 0.264892 0.224060 -0.368025 -0.327242 -0.228823 -0.305421 -0.533839 -0.341502 -0.236944 -0.558059 -0.246688 -0.278480 0.188660 0.231239 0.147138 0.151774 0.159577 0.160242 0.180028 0.142252 0.156493 0.173235 0.176727 0.151921 0.148641 0.185368 0.186648 0.182438 0.181905 0.172412 0.176628 -0.00000 -19.18331 -19.17876 -19.15789 -19.12605 -14.38591 -10.31910 -10.23506 -10.23239 -10.23099 -10.22097 -10.21212 -10.19824 -10.19586 -10.18255 -10.18027 -10.17996 -10.17921 -10.17782 -10.17180 -10.17038 -10.17014 -10.16608 -10.15659 -1.12431 -1.11233 -1.07083 -1.03453 -0.90440 -0.86737 -0.85642 -0.78793 -0.76975 -0.76540 -0.74795 -0.74496 -0.70212 -0.69309 -0.67779 -0.64597 -0.61528 -0.60992 -0.59570 -0.58317 -0.56200 -0.54085 -0.53868 -0.51999 -0.50164 -0.49526 -0.49043 -0.48175 -0.47981 -0.47437 -0.46530 -0.45846 -0.44973 -0.44715 -0.43550 -0.42699 -0.41929 -0.41474 -0.41286 -0.40716 -0.39404 -0.38547 -0.38260 -0.38008 -0.37439 -0.37009 -0.36255 -0.35779 -0.35500 -0.34875 -0.32891 -0.32516 -0.31952 -0.30849 -0.29048 -0.27707 -0.25988 -0.25796 -0.24683 -0.22574 -0.06908 -0.02548 -0.02326 -0.00934 -0.00266 0.00545 0.01408 0.01595 0.02030 0.03081 0.03314 0.03535 0.03909 0.04039 0.04934 0.05074 0.05468 0.05727 0.05959 0.06378 0.06526 0.06913 0.07576 0.07730 0.08106 0.08620 0.08917 0.09397 0.09812 0.10399 0.10686 0.10914 0.11066 0.11433 0.12036 0.12145 0.12603 0.13049 0.13186 0.13349 0.13991 0.14103 0.14199 0.14457 0.14669 0.15217 0.15707 0.16079 0.16524 0.16702 0.16839 0.17137 0.17325 0.17790 0.17981 0.17995 0.18472 0.19017 0.19101 0.19374 0.19697 0.19920 0.20116 0.20269 0.20659 0.21077 0.21357 0.21442 0.21745 0.22118 0.22343 0.22434 0.22843 0.23027 0.23521 0.23745 0.23980 0.24008 0.24345 0.24902 0.25180 0.25332 0.25692 0.25839 0.26069 0.26284 0.26487 0.26922 0.27590 0.27713 0.28128 0.28664 0.28809 0.29275 0.29440 0.30035 0.30458 0.30725 0.30829 0.31276 0.31731 0.32088 0.32361 0.33043 0.33448 0.33631 0.33927 0.34107 0.34276 0.34973 0.35464 0.35726 0.35826 0.36448 0.36941 0.37290 0.38207 0.38320 0.38416 0.39235 0.39513 0.39670 0.40695 0.41285 0.41581 0.42602 0.43109 0.43740 0.46026 0.46383 0.46879 0.47484 0.48900 0.49512 0.50182 0.50583 0.50884 0.51250 0.51734 0.52617 0.53647 0.54386 0.54968 0.55111 0.55370 0.56481 0.56653 0.57279 0.57404 0.58078 0.58263 0.58539 0.59323 0.60385 0.60844 0.61250 0.62288 0.62414 0.63273 0.64150 0.64301 0.64832 0.65303 0.65405 0.66069 0.66859 0.67501 0.67885 0.68297 0.69077 0.69624 0.69895 0.70273 0.70427 0.71069 0.72242 0.72429 0.72657 0.73395 0.73808 0.74471 0.74621 0.74966 0.75441 0.75622 0.75851 0.76486 0.77613 0.77868 0.78413 0.79141 0.79740 0.79872 0.81142 0.81782 0.81917 0.82754 0.83102 0.83654 0.84385 0.84810 0.85848 0.86686 0.87804 0.88033 0.89856 0.90737 0.91361 0.92183 0.93063 0.94101 0.94826 0.95067 0.96368 0.97293 0.97793 0.99405 0.99818 1.00967 1.01974 1.02253 1.03335 1.03815 1.04710 1.05726 1.06212 1.06577 1.07168 1.07817 1.08552 1.09125 1.09471 1.11318 1.11913 1.12609 1.12940 1.14370 1.14455 1.15430 1.16412 1.16834 1.18112 1.20729 1.21371 1.21904 1.22724 1.26076 1.26844 1.27650 1.29257 1.30757 1.31688 1.32810 1.34475 1.34930 1.35331 1.37840 1.38960 1.40223 1.41051 1.42497 1.42857 1.43182 1.44661 1.46189 1.46325 1.46853 1.47772 1.48410 1.49289 1.50438 1.51750 1.52616 1.53407 1.53494 1.54418 1.55444 1.55850 1.56413 1.56463 1.57538 1.57791 1.58786 1.59451 1.59687 1.60220 1.60608 1.61285 1.61839 1.62140 1.63380 1.64481 1.65303 1.66581 1.66979 1.68265 1.68488 1.69776 1.70366 1.71666 1.72338 1.72513 1.74300 1.74582 1.75064 1.75845 1.76373 1.76866 1.77651 1.77785 1.78637 1.79805 1.79952 1.81287 1.81910 1.82532 1.84151 1.84924 1.85605 1.86747 1.87739 1.88965 1.89929 1.90472 1.90777 1.92318 1.92775 1.93713 1.94087 1.94716 1.95374 1.96038 1.96809 1.97791 1.98419 1.99081 1.99474 2.00655 2.01382 2.02278 2.03351 2.03925 2.04841 2.06900 2.07769 2.09306 2.11465 2.11972 2.13131 2.13908 2.14559 2.15685 2.16060 2.16959 2.19698 2.21395 2.22163 2.23442 2.24237 2.24622 2.27942 2.28966 2.30868 2.31904 2.34467 2.36427 2.38721 2.41045 2.41375 2.41546 2.42429 2.44133 2.45300 2.46178 2.46741 2.47900 2.49211 2.50019 2.51022 2.53247 2.53993 2.54984 2.55592 2.56446 2.57219 2.58135 2.59455 2.60396 2.61530 2.63060 2.63594 2.64574 2.65657 2.67283 2.67946 2.68850 2.71136 2.71491 2.72005 2.72452 2.74692 2.75196 2.76126 2.76700 2.76987 2.78070 2.78858 2.79391 2.80282 2.80743 2.81737 2.82666 2.82840 2.83789 2.84589 2.85176 2.85981 2.86275 2.86626 2.88540 2.89125 2.90087 2.91317 2.92230 2.93035 2.93391 2.96800 2.97817 2.99888 3.00696 3.02506 3.03558 3.04507 3.05567 3.06405 3.07331 3.10014 3.11342 3.11867 3.14572 3.15071 3.16689 3.18204 3.19332 3.20438 3.22917 3.23520 3.23856 3.27241 3.28086 3.29970 3.32609 3.36372 3.37184 3.38838 3.40273 3.40803 3.45040 3.45195 3.54579 3.56114 3.57347 3.58716 3.59296 3.61292 3.65073 3.66288 3.68492 3.79001 3.79271 3.79872 3.81083 3.82218 3.83383 3.85697 3.86721 3.89176 4.00094 4.03523 4.03740 4.04739 4.05091 4.06923 4.09228 4.11904 4.12436 4.15003 4.18329 4.22508 4.24843 4.31453 4.35777 4.38802 4.39252 4.72565 4.85405 4.85709 5.05231 5.09974 5.11543 5.19808 5.24871 5.40956 5.47591 5.49841 5.64240 5.83147 5.84057 5.89274 23.63099 23.66861 23.84621 23.88325 23.92411 23.93311 23.94440 23.94548 23.96378 23.98191 24.00533 24.01296 24.07998 24.09142 24.09987 24.10766 24.18976 24.19762 35.59260 49.91935 49.93230 49.99743 50.03999 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 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 H H H -0.054990 -0.027933 0.207346 -0.286000 -0.367203 0.855185 -0.687005 0.452301 -0.233789 0.159843 -0.315618 0.269812 0.336901 -0.371325 -0.365266 -0.215861 -0.318564 -0.548885 -0.330305 -0.232841 -0.692399 -0.241833 -0.288950 0.193241 0.234607 0.150028 0.155865 0.161984 0.162395 0.180509 0.144404 0.157681 0.175182 0.179731 0.154030 0.150685 0.183731 0.188775 0.184324 0.182553 0.173166 0.184486 -0.00000 2.60205036e-01 -4.56531028e-01 3.36199600e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6614 -1.1604 0.8545 1.5856 -129.5854 -119.2487 -126.4881 11.4082 3.7411 0.5339 -4.4780 5.8587 -1.3807 11.4082 3.7411 0.5339 9.8848 81.4195 21.9157 6.0503 -26.6001 36.0199 -12.3831 -7.3825 0.8200 -26.9756 -3717.3790 -2489.6785 -1347.9524 161.1281 22.4396 47.6357 -10.3100 65.6179 -28.8484 -1080.9053 -867.4481 -746.4602 -21.2232 21.1792 25.9070 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1053.2905308 3.685E-9 2.417E-5 -3.8731595,5.2441105,-1.370951,8.0418031,2.9197584,0.0528205 C01 [X(C18H19N1O4)] 0.3041713 -0.4415412 0.3188708 -0.000076652 0.000033807 0.000040203 -0.000002476 0.000046929 0.000044497 -0.000008587 0.000044244 -0.000060591 -0.000030460 0.000018497 -0.000027858 -0.000012583 -0.000051215 0.000049740 0.000003362 0.000009731 0.000033929 0.000039736 0.000008094 -0.000065065 -0.000003474 -0.000017058 0.000011707 -0.000006865 -0.000001985 0.000000170 0.000079237 -0.000046698 -0.000033972 -0.000012737 -0.000010776 -0.000004717 -0.000000230 -0.000003155 0.000003433 -0.000049572 0.000050072 -0.000049897 0.000021777 0.000000389 -0.000008888 0.000015931 0.000004396 -0.000003620 0.000002066 -0.000009360 0.000004082 -0.000007769 -0.000009873 0.000006354 0.000012228 0.000033864 -0.000012878 0.000003659 0.000015723 -0.000006888 -0.000009573 0.000018897 -0.000003214 0.000041989 -0.000097911 0.000039650 0.000005606 -0.000022721 0.000002914 0.000032501 -0.000003464 0.000035440 -0.000000439 -0.000010768 0.000020676 0.000009165 -0.000004654 -0.000002835 0.000003502 0.000000970 -0.000002244 0.000002939 -0.000011790 -0.000002039 0.000002908 -0.000002185 -0.000005664 0.000005347 -0.000011780 -0.000007670 -0.000002273 0.000009460 -0.000002547 -0.000003926 0.000012359 -0.000003757 -0.000014208 0.000000212 0.000002009 -0.000006908 0.000004714 0.000011026 -0.000005348 -0.000011007 0.000008929 0.000008396 0.000007280 -0.000006592 0.000003206 0.000006898 -0.000010389 -0.000009356 -0.000001149 0.000007956 -0.000019545 0.000012232 0.000008812 -0.000009350 -0.000003062 0.000006650 -0.000005353 -0.000000421 0.000002136 0.000002972 -0.000002338 -0.000014964 0.000001159 -0.000005398 -0.000004023 294.1968999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3912,.2463,-1.6324;-.0751,3.0836,.5532;.3592,-.5529,2.1333;-1.8626,2.3816,-.62;.2053,.7186,1.6352;-1.732,-.8168,-.877;-.8666,-.3189,-2.0188;-1.6963,-.2726,.4165;-2.6366,-1.8483,-1.1483;1.3894,-.5635,-1.1464;-2.5552,-.7713,1.404;2.591,.1003,-.8319;-.764,.8236,.8004;-3.5012,-2.3274,-.1686;-3.46,-1.7873,1.1161;1.2538,-1.9378,-.9497;3.6375,-.6583,-.3078;2.7182,1.583,-1.056;2.3195,-2.6685,-.4201;3.5133,-2.0335,-.0953;-.9649,2.168,.1719;-.1787,4.3815,-.0789;1.5358,-.618,2.9587;-.7081,-1.1196,-2.7477;-1.3764,.5019,-2.5271;-2.6582,-2.2828,-2.1427;-2.5116,-.3501,2.4018;-4.1959,-3.1259,-.4046;-4.1226,-2.1579,1.8901;.3266,-2.4432,-1.181;4.568,-.1577,-.0586;3.7249,1.9268,-.809;2.5106,1.8446,-2.0985;2.0038,2.1373,-.4415;2.2028,-3.735,-.2609;4.3411,-2.597,.3207;-1.1445,4.8371,.1447;-.0519,4.2834,-1.1583;.6295,4.9714,.348;1.6,-1.6575,3.2794;1.4302,.0388,3.8265;2.4213,-.3489,2.3797; Gaussian 16 GINC-DEPAZ03 APULGAR Optimization kresoxim_methyl CONF2 octanol EM64L-G16RevC.01 120 C1[X(C18H19NO4)] 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 0 294.1968999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3912,.2463,-1.6324;-.0751,3.0836,.5532;.3592,-.5529,2.1333;-1.8626,2.3816,-.62;.2053,.7186,1.6352;-1.732,-.8168,-.877;-.8666,-.3189,-2.0188;-1.6963,-.2726,.4165;-2.6366,-1.8483,-1.1483;1.3894,-.5635,-1.1464;-2.5552,-.7713,1.404;2.591,.1003,-.8319;-.764,.8236,.8004;-3.5012,-2.3274,-.1686;-3.46,-1.7873,1.1161;1.2538,-1.9378,-.9497;3.6375,-.6583,-.3078;2.7182,1.583,-1.056;2.3195,-2.6685,-.4202;3.5133,-2.0335,-.0953;-.9649,2.168,.1719;-.1787,4.3815,-.0789;1.5358,-.618,2.9587;-.7081,-1.1196,-2.7477;-1.3764,.5019,-2.5271;-2.6582,-2.2828,-2.1427;-2.5116,-.3501,2.4018;-4.1959,-3.1259,-.4046;-4.1226,-2.1579,1.8901;.3266,-2.4432,-1.181;4.568,-.1577,-.0586;3.7249,1.9268,-.809;2.5106,1.8446,-2.0985;2.0038,2.1373,-.4415;2.2028,-3.735,-.2609;4.3411,-2.597,.3207;-1.1445,4.8371,.1447;-.0519,4.2834,-1.1583;.6295,4.9714,.348;1.6,-1.6575,3.2794;1.4302,.0388,3.8265;2.4213,-.3489,2.3797; Optimization kresoxim_methyl CONF2 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 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 1 1 1 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 1.0078250 1.0078250 1.0078250 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 1 1 1 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 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/kresoxim_methyl/octanol/CONF2/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 1 2 2 3 3 4 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 16 16 17 17 18 18 18 19 19 20 22 22 22 23 23 23 7 10 21 22 5 23 21 13 7 8 9 24 25 11 13 14 26 12 16 15 27 17 18 21 15 28 29 19 30 20 31 32 33 34 20 35 36 37 38 39 40 41 42 1.4321 1.3742 1.3325 1.4474 1.3742 1.4388 1.216 1.2836 1.5167 1.4038 1.3985 1.0943 1.0918 1.4005 1.4894 1.3918 1.0854 1.4084 1.3949 1.3906 1.084 1.3947 1.505 1.4975 1.3943 1.0844 1.0842 1.3964 1.0811 1.3971 1.0856 1.092 1.0947 1.0932 1.3907 1.0846 1.0843 1.0911 1.0912 1.0879 1.0898 1.0934 1.0917 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 21 5 3 7 7 8 1 1 1 6 6 24 6 6 11 6 6 14 1 1 12 8 8 15 10 10 17 5 5 8 9 9 15 11 11 14 10 10 19 12 12 20 12 12 12 32 32 33 16 16 20 17 17 19 2 2 4 2 2 2 37 37 38 3 3 3 40 40 41 1 2 3 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 10 22 23 13 8 9 9 6 24 25 24 25 25 11 13 13 14 26 26 12 16 16 15 27 27 17 18 18 8 21 21 15 28 28 14 29 29 19 30 30 20 31 31 32 33 34 33 34 34 20 35 35 19 36 36 4 13 13 37 38 39 38 39 39 40 41 42 41 42 42 120.0533 116.3182 109.9565 113.3256 123.5038 117.7168 118.7543 115.3135 109.9565 103.8253 110.1133 109.3193 107.9182 119.742 122.5918 117.6645 121.2788 119.0727 119.6481 114.8952 124.0481 121.0517 120.882 119.0763 120.0407 117.8864 120.2152 121.8977 125.4576 116.5949 117.947 119.7978 119.8874 120.3115 119.5346 119.9753 120.489 119.6614 120.9143 119.4104 121.7249 118.5921 119.6827 110.7532 111.1716 111.1358 108.3652 108.4008 106.8702 120.3123 119.2174 120.4695 119.36 120.1344 120.5055 123.9631 114.0288 122.0068 110.3867 110.0679 105.1663 110.0719 110.5319 110.5209 105.078 110.4372 110.3597 110.1899 110.0813 110.5653 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 10 10 10 7 7 22 22 21 21 21 23 5 5 5 3 3 8 8 8 9 9 9 7 7 9 9 7 7 8 8 6 6 13 13 6 6 11 11 6 6 26 26 1 1 16 16 1 1 12 12 8 8 27 27 10 10 18 18 10 10 10 17 17 17 5 5 8 8 9 9 28 28 10 10 30 30 12 12 31 31 16 16 35 35 1 1 1 1 1 2 2 2 2 2 3 3 3 3 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 7 7 7 10 10 21 21 22 22 22 5 23 23 23 13 13 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 18 18 21 21 21 21 15 15 15 15 19 19 19 19 20 20 20 20 20 20 20 20 6 24 25 12 16 4 13 37 38 39 13 40 41 42 8 21 1 24 25 1 24 25 11 13 11 13 14 26 14 26 15 27 15 27 5 21 5 21 15 28 15 28 17 18 17 18 19 30 19 30 14 29 14 29 20 31 20 31 32 33 34 32 33 34 2 4 2 4 11 29 11 29 20 35 20 35 19 36 19 36 17 36 17 36 70.6403 -54.561 -169.8027 178.4606 -2.3557 -2.8268 176.7678 61.5783 -60.1277 -179.186 174.5903 -178.0694 63.125 -59.4317 2.5003 -177.7414 28.9005 154.0206 -87.5826 -152.9474 -27.8273 90.5695 178.3875 -2.1032 0.2535 179.7628 -177.5794 2.6598 0.663 -179.0978 -0.9757 179.3866 179.4911 -0.1467 -113.5617 66.6829 65.9573 -113.7981 -0.8668 179.7962 178.8926 -0.4444 178.7257 -0.9928 -0.4848 179.7967 -178.489 0.1453 0.6467 179.281 0.7769 -179.6007 -179.5888 0.0336 -0.0232 -179.8254 179.6903 -0.1119 -177.1302 -56.594 62.3125 3.1628 123.699 -117.3945 1.2826 -179.1139 -178.9402 0.6632 0.1402 -179.4802 179.4744 -0.146 -0.2949 179.3913 -178.9498 0.7364 0.3637 -179.5313 -179.8362 0.2688 -0.2018 179.6927 -179.884 0.0105 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00134 0.00340 0.00392 0.00414 0.00570 0.00851 0.01248 0.01615 0.01666 0.01701 0.01722 0.01750 0.01909 0.01965 0.02094 0.02175 0.02190 0.02394 0.02418 0.02450 0.02620 0.02680 0.02770 0.02823 0.02869 0.03005 0.04462 0.04660 0.05220 0.05609 0.05768 0.06011 0.07042 0.07697 0.08226 0.08314 0.08339 0.08355 0.10367 0.10868 0.10874 0.11568 0.11787 0.12090 0.12157 0.12167 0.12361 0.12482 0.12529 0.12576 0.12917 0.14509 0.15226 0.16913 0.17188 0.17803 0.18374 0.18551 0.18641 0.18670 0.18785 0.18923 0.18985 0.19187 0.19239 0.19289 0.20030 0.20496 0.21999 0.22952 0.23117 0.23745 0.24259 0.25873 0.27496 0.28402 0.28834 0.30368 0.30944 0.32014 0.32883 0.32985 0.33118 0.33389 0.33432 0.33528 0.33882 0.34041 0.34224 0.34432 0.34638 0.34669 0.35207 0.35442 0.35507 0.35548 0.35650 0.35674 0.35682 0.35820 0.35844 0.36244 0.36386 0.39471 0.40150 0.40630 0.41281 0.43811 0.45492 0.45801 0.46186 0.46279 0.46730 0.47067 0.50042 0.50376 0.56559 0.70746 0.81311 0.94303 Angle between quadratic step and forces= 72.20 degrees. 1 2 3 0.00333521 0.00000761 0.00000000 0.00000462 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 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 D84 2.70623 2.59693 2.51805 2.73512 2.59692 2.71888 2.29797 2.42567 2.86611 2.65282 2.64283 2.06791 2.06319 2.64653 2.81453 2.63003 2.05117 2.66146 2.63595 2.62779 2.04843 2.63564 2.84396 2.82994 2.63480 2.04924 2.04875 2.63886 2.04298 2.64006 2.05145 2.06360 2.06872 2.06594 2.62804 2.04964 2.04908 2.06180 2.06212 2.05579 2.05937 2.06615 2.06307 2.09532 2.03014 1.91910 1.97791 2.15555 2.05455 2.07265 2.01260 1.91910 1.81209 1.92184 1.90798 1.88353 2.08989 2.13963 2.05363 2.11671 2.07821 2.08825 2.00530 2.16505 2.11275 2.10979 2.07827 2.09511 2.05751 2.09815 2.12752 2.18965 2.03497 2.05856 2.09087 2.09243 2.09983 2.08627 2.09396 2.10293 2.08848 2.11035 2.08411 2.12450 2.06982 2.08886 1.93301 1.94031 1.93969 1.89133 1.89195 1.86524 2.09985 2.08074 2.10259 2.08323 2.09674 2.10322 2.16357 1.99018 2.12942 1.92661 1.92105 1.83550 1.92112 1.92915 1.92895 1.83396 1.92749 1.92614 1.92318 1.92128 1.92973 1.23291 -0.95227 -2.96362 3.11473 -0.04111 -0.04934 3.08518 1.07474 -1.04943 -3.12739 3.04718 -3.10790 1.10174 -1.03728 0.04364 -3.10217 0.50441 2.68817 -1.52860 -2.66944 -0.48568 1.58074 3.11345 -0.03671 0.00442 3.13745 -3.09935 0.04642 0.01157 -3.12585 -0.01703 3.13089 3.13271 -0.00256 -1.98203 1.16384 1.15117 -1.98615 -0.01513 3.13804 3.12227 -0.00776 3.11935 -0.01733 -0.00846 3.13804 -3.11522 0.00254 0.01129 3.12904 0.01356 -3.13462 -3.13442 0.00059 -0.00040 -3.13855 3.13619 -0.00195 -3.09151 -0.98775 1.08756 0.05520 2.15896 -2.04892 0.02239 -3.12613 -3.12310 0.01158 0.00245 -3.13252 3.13242 -0.00255 -0.00515 3.13097 -3.12326 0.01285 0.00635 -3.13341 -3.13873 0.00469 -0.00352 3.13623 -3.13957 0.00018 -0.00003 0.00005 0.00003 -0.00001 -0.00006 0.00004 0.00004 0.00001 0.00003 0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00002 -0.00000 -0.00002 -0.00001 -0.00003 -0.00000 -0.00002 0.00000 -0.00005 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00004 -0.00002 -0.00000 0.00003 0.00007 -0.00006 -0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00000 0.00001 -0.00000 0.00005 -0.00005 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00003 0.00003 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00002 0.00001 0.00001 -0.00000 0.00002 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00003 0.00004 0.00003 -0.00001 -0.00001 -0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 0.00002 0.00000 0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -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 -0.00002 0.00000 -0.00003 -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 -0.00025 0.00011 0.00016 -0.00005 -0.00020 0.00017 0.00005 0.00004 0.00012 -0.00006 0.00003 -0.00002 -0.00001 0.00003 -0.00001 -0.00007 -0.00000 -0.00007 -0.00001 -0.00007 0.00000 -0.00001 0.00004 -0.00028 0.00001 -0.00000 -0.00001 -0.00003 0.00002 -0.00003 -0.00000 -0.00004 -0.00006 0.00004 0.00001 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 -0.00007 0.00003 -0.00014 -0.00010 -0.00001 0.00006 0.00024 -0.00022 -0.00003 -0.00023 0.00016 0.00020 -0.00014 0.00004 0.00002 0.00002 0.00018 -0.00020 0.00001 -0.00000 -0.00001 -0.00009 -0.00005 0.00014 0.00000 -0.00002 0.00002 -0.00005 -0.00009 0.00013 -0.00016 -0.00007 0.00023 0.00001 0.00001 -0.00002 -0.00001 0.00004 -0.00002 -0.00010 -0.00006 0.00017 -0.00004 -0.00004 0.00008 0.00001 0.00006 -0.00024 0.00015 0.00001 0.00001 0.00000 0.00004 -0.00004 0.00006 -0.00002 -0.00004 -0.00012 0.00004 0.00007 -0.00009 0.00022 0.00000 -0.00012 -0.00003 0.00004 -0.00004 -0.00001 -0.00011 0.00007 0.00010 -0.00000 0.00413 0.00437 0.00418 -0.00252 -0.00307 -0.00037 -0.00019 0.00230 0.00237 0.00222 -0.00166 -0.00489 -0.00494 -0.00485 0.00007 0.00006 -0.00226 -0.00235 -0.00239 -0.00230 -0.00239 -0.00243 0.00008 0.00013 0.00012 0.00017 -0.00011 -0.00013 -0.00014 -0.00016 -0.00001 -0.00011 -0.00005 -0.00016 0.00103 0.00104 0.00107 0.00108 0.00004 -0.00006 0.00006 -0.00004 0.00009 0.00036 0.00063 0.00090 -0.00006 -0.00013 -0.00064 -0.00072 -0.00009 -0.00007 0.00001 0.00004 -0.00016 -0.00021 -0.00044 -0.00049 0.00116 0.00141 0.00131 0.00145 0.00169 0.00159 -0.00291 -0.00274 -0.00292 -0.00275 0.00007 0.00005 0.00018 0.00015 0.00019 0.00017 0.00026 0.00025 -0.00028 -0.00022 -0.00023 -0.00018 0.00027 0.00021 0.00029 0.00023 -0.00025 0.00011 0.00016 -0.00005 -0.00020 0.00017 0.00005 0.00004 0.00012 -0.00006 0.00003 -0.00002 -0.00001 0.00003 -0.00001 -0.00007 -0.00000 -0.00007 -0.00001 -0.00007 0.00000 -0.00001 0.00004 -0.00028 0.00001 -0.00000 -0.00001 -0.00003 0.00002 -0.00003 -0.00000 -0.00004 -0.00006 0.00004 0.00001 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 -0.00007 0.00003 -0.00014 -0.00010 -0.00001 0.00006 0.00024 -0.00022 -0.00003 -0.00023 0.00016 0.00020 -0.00014 0.00004 0.00002 0.00002 0.00018 -0.00020 0.00001 -0.00000 -0.00001 -0.00009 -0.00005 0.00014 0.00000 -0.00002 0.00002 -0.00005 -0.00009 0.00013 -0.00016 -0.00007 0.00023 0.00001 0.00001 -0.00002 -0.00001 0.00004 -0.00002 -0.00010 -0.00006 0.00017 -0.00004 -0.00004 0.00008 0.00001 0.00006 -0.00024 0.00015 0.00001 0.00001 0.00000 0.00004 -0.00004 0.00006 -0.00002 -0.00004 -0.00012 0.00004 0.00007 -0.00009 0.00022 0.00000 -0.00012 -0.00003 0.00004 -0.00004 -0.00001 -0.00011 0.00007 0.00010 -0.00000 0.00413 0.00437 0.00418 -0.00252 -0.00307 -0.00037 -0.00019 0.00230 0.00237 0.00222 -0.00166 -0.00489 -0.00494 -0.00485 0.00007 0.00006 -0.00226 -0.00235 -0.00239 -0.00230 -0.00239 -0.00243 0.00008 0.00013 0.00012 0.00017 -0.00011 -0.00013 -0.00014 -0.00016 -0.00001 -0.00011 -0.00005 -0.00016 0.00103 0.00104 0.00107 0.00108 0.00004 -0.00006 0.00006 -0.00004 0.00009 0.00036 0.00063 0.00090 -0.00006 -0.00013 -0.00064 -0.00072 -0.00009 -0.00007 0.00001 0.00004 -0.00016 -0.00021 -0.00044 -0.00049 0.00116 0.00141 0.00131 0.00145 0.00169 0.00159 -0.00291 -0.00274 -0.00292 -0.00275 0.00007 0.00005 0.00018 0.00015 0.00019 0.00017 0.00026 0.00025 -0.00028 -0.00022 -0.00023 -0.00018 0.00027 0.00021 0.00029 0.00023 2.70598 2.59704 2.51822 2.73507 2.59671 2.71906 2.29802 2.42571 2.86623 2.65276 2.64286 2.06789 2.06317 2.64656 2.81452 2.62997 2.05117 2.66138 2.63594 2.62773 2.04843 2.63562 2.84400 2.82966 2.63480 2.04924 2.04874 2.63883 2.04300 2.64003 2.05145 2.06355 2.06866 2.06598 2.62805 2.04963 2.04907 2.06183 2.06210 2.05579 2.05936 2.06609 2.06310 2.09519 2.03003 1.91910 1.97797 2.15579 2.05433 2.07262 2.01237 1.91926 1.81229 1.92170 1.90802 1.88355 2.08991 2.13981 2.05343 2.11673 2.07821 2.08825 2.00521 2.16499 2.11289 2.10979 2.07825 2.09512 2.05746 2.09807 2.12765 2.18949 2.03490 2.05879 2.09088 2.09244 2.09981 2.08626 2.09400 2.10291 2.08838 2.11029 2.08427 2.12446 2.06978 2.08894 1.93302 1.94037 1.93944 1.89148 1.89196 1.86525 2.09985 2.08077 2.10255 2.08329 2.09672 2.10318 2.16345 1.99022 2.12949 1.92652 1.92127 1.83550 1.92099 1.92911 1.92899 1.83392 1.92748 1.92603 1.92325 1.92138 1.92972 1.23703 -0.94790 -2.95944 3.11221 -0.04419 -0.04971 3.08498 1.07705 -1.04705 -3.12517 3.04552 -3.11279 1.09679 -1.04213 0.04371 -3.10211 0.50214 2.68581 -1.53100 -2.67174 -0.48807 1.57831 3.11353 -0.03658 0.00455 3.13762 -3.09946 0.04629 0.01143 -3.12600 -0.01704 3.13077 3.13266 -0.00272 -1.98100 1.16488 1.15224 -1.98507 -0.01508 3.13798 3.12233 -0.00780 3.11944 -0.01697 -0.00783 3.13894 -3.11528 0.00241 0.01064 3.12832 0.01347 -3.13469 -3.13440 0.00063 -0.00057 -3.13876 3.13575 -0.00244 -3.09034 -0.98634 1.08886 0.05665 2.16065 -2.04733 0.01948 -3.12886 -3.12602 0.00883 0.00252 -3.13247 3.13260 -0.00240 -0.00496 3.13114 -3.12300 0.01310 0.00607 -3.13364 -3.13897 0.00452 -0.00325 3.13644 -3.13928 0.00041 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000016 0.015079 0.003339 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.349735e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 643 A 620 A 620 980 643 83 83 2035.9997687693 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 -0.0502309742 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 3.611769 0.000000 3.849710 3.988657 0.000000 3.265604 2.250498 4.596570 0.000000 3.306873 2.615824 1.374229 3.482547 0.000000 2.491693 4.472561 3.674810 3.211331 3.524464 0.000000 1.432075 4.338117 4.335539 3.200242 3.946846 1.516681 0.000000 2.970757 3.729811 2.692716 2.854316 2.466569 1.403812 2.573236 0.000000 3.713330 5.812031 4.628288 4.332397 4.734257 1.398524 2.495849 2.411520 0.000000 1.374234 4.281947 3.437668 4.418893 3.283826 3.143182 2.431158 3.471189 4.225981 0.000000 4.351620 4.662117 3.012175 3.810142 3.145444 2.425429 3.843353 1.400484 2.771375 4.701856 0.000000 2.345538 4.233990 3.768276 5.008421 3.487219 4.419430 3.679660 4.480974 5.587920 1.408382 5.678252 0.000000 2.754338 2.375557 2.221050 2.377342 1.283607 2.537987 3.043631 1.489383 3.800346 3.217350 2.473159 3.800504 0.000000 4.890526 6.445017 4.832135 5.006333 5.125424 2.431871 3.794480 2.796775 1.391753 5.290082 2.406071 6.591559 4.284832 0.000000 5.149949 5.958215 4.140566 4.790160 4.470289 2.810838 4.325472 2.427797 2.410309 5.489393 1.390568 6.631209 3.766282 1.394275 0.000000 2.445553 5.407338 3.496091 5.336513 3.851977 3.190149 2.874048 3.652786 3.896509 1.394887 4.626994 2.440472 3.841858 4.834451 5.148840 0.000000 3.620998 5.341019 4.088713 6.292066 4.177504 5.401905 4.830106 5.396619 6.441026 2.401305 6.425966 1.394719 4.774707 7.332557 7.326488 2.780494 0.000000 2.744869 3.555811 4.505416 4.670333 3.782166 5.059180 4.170811 5.010012 6.360514 2.526218 6.277227 1.504960 4.018568 7.399998 7.365321 3.814732 2.535426 0.000000 3.699249 6.306246 3.852094 6.560051 4.490810 4.477978 4.269396 4.750521 5.076010 2.413213 5.539832 2.812441 4.815922 5.836089 6.044803 1.396426 2.406448 4.317327 0.000000 4.160285 6.283453 4.136092 6.976335 4.638094 5.441011 5.081672 5.522967 6.242151 2.788652 6.377152 2.438488 5.221214 7.021037 7.082069 2.417511 1.397059 3.825485 1.390698 0.000000 2.964354 1.332497 3.606023 1.216032 2.368837 3.255356 3.315661 2.559585 4.546162 3.839494 3.561839 4.234067 1.497541 5.172739 4.770901 4.799805 5.422179 3.926209 5.876202 6.146385 0.000000 4.453968 1.447363 5.434286 2.669805 4.062323 5.483722 5.131298 4.920304 6.781891 5.296379 5.864991 5.154299 3.711350 7.487047 7.088642 6.537872 6.325758 4.144650 7.487349 7.401564 2.362314 0.000000 4.809967 4.699233 1.438770 5.775301 2.303958 5.042882 5.535041 4.126558 5.982472 4.108074 4.379170 3.999746 3.467828 6.170358 5.451646 4.134831 3.884474 4.728674 4.029367 3.904021 4.667036 6.096002 0.000000 2.077988 5.381821 5.028287 4.256569 4.839775 2.153893 1.094290 3.421435 2.609143 2.696847 4.557304 4.005378 4.045726 3.988897 4.790368 2.784168 5.005049 4.680413 4.121054 5.068616 4.404339 6.137157 6.152207 0.000000 1.997522 4.224579 5.083664 2.721499 4.457996 2.141957 1.091792 3.060595 3.002027 3.269731 4.296954 4.333079 3.398592 4.252297 4.780685 3.919012 5.604523 4.483195 5.305722 6.020895 3.198386 4.741206 6.311019 1.767661 0.000000 3.994469 6.537539 5.511915 4.970753 5.610829 2.146924 2.661214 3.393522 1.085432 4.509091 3.856709 5.912054 4.679713 2.147020 3.392440 4.104476 6.755930 6.710603 5.281471 6.507090 5.294763 7.404056 6.810745 2.349851 3.089571 0.000000 5.005699 4.598276 2.890446 4.124893 3.018498 3.402398 4.716856 2.147530 3.855311 5.277606 1.083983 6.057763 2.645036 3.390570 2.148931 5.285049 6.726737 6.560831 6.056270 6.735677 3.702098 5.829592 4.094321 5.510146 5.129176 4.940609 0.000000 5.824147 7.513770 5.814601 5.985251 6.189655 3.409734 4.644223 3.881150 2.148725 6.189626 3.392173 7.526845 5.369211 1.084412 2.155490 5.604302 8.213469 8.390686 6.531451 7.792379 6.228734 8.520837 7.103098 4.656121 5.061166 2.469058 4.291611 0.000000 6.209890 6.755944 4.766660 5.658198 5.202853 3.894973 5.409513 3.407681 3.396514 6.491866 2.148379 7.588236 4.621340 2.157148 1.084153 6.084299 8.203603 8.334913 6.862847 7.890791 5.624635 7.886349 5.960740 5.851970 5.841894 4.292305 2.474898 2.491650 0.000000 2.727909 5.806448 3.815598 5.327881 4.235957 2.641102 2.576461 3.369857 3.022477 2.159626 4.216895 3.423332 3.973367 3.961076 4.477230 1.081100 3.861463 4.684701 2.145104 3.391466 4.976093 6.931556 4.683085 2.297137 3.658654 3.140013 5.027255 4.639146 5.413738 0.000000 4.481738 5.695478 4.761809 6.936589 4.761334 6.387005 5.779573 6.283386 7.480069 3.384011 7.297669 2.138439 5.489212 8.356520 8.275553 3.866076 1.085582 2.728838 3.389825 2.152282 6.006221 6.567781 4.302375 5.999505 6.470273 7.815256 7.497448 9.259376 9.128238 4.947040 0.000000 3.823023 4.199212 5.112093 5.609161 4.452100 6.108077 5.252487 5.977345 7.404984 3.430730 7.184441 2.149899 4.894599 8.409738 8.314012 4.589203 2.634626 1.092010 4.821119 4.029598 4.797289 4.668668 5.046098 5.717577 5.568227 7.761666 7.374740 9.403803 9.249429 5.548298 2.370414 0.000000 2.695099 3.905464 5.318324 4.647510 4.530252 5.154998 4.011561 5.339130 6.405702 2.821813 6.691238 2.157161 4.490994 7.567775 7.692372 4.147985 3.277331 1.094717 4.818896 4.478582 4.163921 4.212711 5.708761 4.423588 4.134626 6.614679 7.091680 8.517741 8.713663 4.898659 3.521826 1.773187 0.000000 2.755875 2.491331 4.070832 3.878266 3.091971 4.782501 4.093953 4.498355 6.157717 2.858148 5.714079 2.155601 3.305907 7.093173 6.905233 4.174611 3.240717 1.093249 4.816273 4.449051 3.031557 3.151370 4.401373 4.825023 4.295362 6.645782 5.887330 8.132608 7.836962 4.933697 3.462473 1.772393 1.757337 0.000000 4.584143 7.235024 4.388253 7.353249 5.236452 4.937464 4.917471 5.258383 5.269468 3.391793 5.847579 3.897016 5.541649 5.875833 6.144716 2.145935 3.395163 5.401848 1.084623 2.154110 6.713223 8.460661 4.530660 4.636609 5.991515 5.411109 6.385426 6.429243 6.864760 2.456779 4.293320 5.888400 5.882507 5.878514 0.000000 5.244107 7.199005 4.829020 8.009834 5.461333 6.440944 6.146775 6.470115 7.169830 3.872937 7.215659 3.415614 6.163846 7.862142 7.883258 3.402850 2.156050 4.690567 2.154242 1.084325 7.133051 8.323895 4.329618 6.090314 7.099474 7.426816 7.505960 8.584059 8.619165 4.288949 2.479009 4.703199 5.378718 5.334543 2.491116 0.000000 5.156796 2.094154 5.938703 2.670258 4.583224 5.775448 5.598515 5.146674 6.970847 6.103694 5.918680 6.111105 4.084487 7.548703 7.084382 7.269787 7.298789 5.191492 8.285768 8.304129 2.675341 1.091058 6.697815 6.636241 5.097723 7.630056 5.819858 8.545356 7.800373 7.544902 7.590945 5.752440 5.229468 4.188633 9.211494 9.240618 0.000000 4.088936 2.090343 5.864614 2.680583 4.536299 5.377146 4.752469 5.093337 6.654177 5.056719 6.195361 4.958820 4.039041 7.521985 7.324083 6.360200 6.225381 3.869875 7.382289 7.331021 2.660476 1.091228 6.595013 5.670076 4.234125 7.132857 6.339887 8.522864 8.206956 6.737318 6.501999 4.465373 3.660342 3.057026 8.377640 8.296108 1.788409 0.000000 5.128856 2.025394 5.811892 3.722198 4.463509 6.370220 5.985609 5.737055 7.708008 5.783235 6.651023 5.382083 4.398912 8.402473 7.936862 7.057651 6.416472 4.220734 7.862215 7.588201 3.229873 1.087879 6.235205 6.962242 5.680314 8.344829 6.511734 9.456053 8.705561 7.576664 6.479520 4.493251 4.393256 3.247126 8.868352 8.429497 1.790663 1.790685 0.000000 5.404792 5.719782 2.018269 6.596194 3.208485 5.393023 5.995568 4.580351 6.131041 4.563835 4.644189 4.579784 4.229687 6.193505 5.504574 4.252428 4.244750 5.526928 3.902098 3.897517 5.556038 7.135230 1.089773 6.476278 6.872931 6.922640 4.402849 7.022864 5.910038 4.704712 4.711755 5.837517 6.481942 5.329984 4.148849 4.141279 7.716151 7.597141 7.312787 0.000000 5.560767 4.717064 2.089040 6.008547 2.600750 5.731821 6.290491 4.636748 6.696838 5.009358 4.733711 4.801189 3.819389 6.773286 5.881678 5.171965 4.738202 5.280350 5.114114 4.900413 4.860620 6.058025 1.093362 7.009519 6.961238 7.598416 4.209340 7.718143 6.277551 5.696770 4.997841 5.506117 6.287577 4.790454 5.616493 5.264159 6.573313 6.712784 6.088613 1.790393 0.000000 4.535730 4.620612 2.086839 5.899687 2.569946 5.298576 5.491643 4.562333 6.346434 3.680229 5.088865 3.247244 3.743745 6.744204 6.185122 3.869378 2.966045 3.952758 3.637318 3.186809 4.761881 5.931405 1.091729 6.056173 6.262826 7.070651 4.933008 7.697516 6.806977 4.631716 3.254225 4.128596 4.987340 3.783474 4.299556 3.602616 6.678725 6.331873 5.970231 1.787869 1.796082 0.000000 C18H19NO4 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 0 294.1968999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4748,.214,-1.621;.0303,3.077,.5356;.1725,-.5742,2.135;-1.7182,2.4693,-.7444;.1174,.7027,1.63;-1.7441,-.732,-.9965;-.7858,-.2838,-2.0833;-1.7575,-.1877,.2975;-2.6847,-1.714,-1.3231;1.3969,-.6471,-1.0764;-2.7,-.6375,1.2306;2.6113,-.048,-.689;-.7926,.8577,.7381;-3.6314,-2.144,-.3979;-3.639,-1.6041,.8875;1.1762,-2.0117,-.8897;3.582,-.8605,-.1035;2.8312,1.4253,-.9034;2.1671,-2.7974,-.2975;3.3715,-2.2266,.0996;-.8827,2.2096,.1001;.0349,4.3772,-.1003;1.2919,-.7005,3.03;-.6268,-1.0934,-2.8021;-1.2192,.5621,-2.6206;-2.6695,-2.149,-2.3174;-2.6943,-.217,2.2297;-4.3524,-2.9046,-.6764;-4.3661,-1.9369,1.6196;.2388,-2.4672,-1.1772;4.5212,-.41,.2021;3.838,1.715,-.5956;2.7013,1.6953,-1.9563;2.1117,2.0184,-.3327;1.9839,-3.8558,-.1467;4.1412,-2.8328,.5643;-.9168,4.8845,.0651;.2213,4.2701,-1.1701;.8463,4.9238,.3754;1.2807,-1.7412,3.3529;1.1694,-.0371,3.8905;2.2239,-.4805,2.5059; 0.3212088 0.2707949 0.2083510 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= 620 RedAO= T EigKep= 2.48D-06 NBF= 620 NBsUse= 615 1.00D-06 EigRej= 9.75D-07 NBFU= 615 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= 641 641 641 641 641 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1053.29053081501 -1053.29053082 1 1.048929294642e+03 -6.530589587555e+03 2.392416693467e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245883344 LenY= 4245469252 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. 12979 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 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= 4.42D-14 1.00D-09 XBig12= 2.58D+02 5.41D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 4.42D-14 1.00D-09 XBig12= 5.14D+01 1.10D+00. 126 vectors produced by pass 2 Test12= 4.42D-14 1.00D-09 XBig12= 5.44D-01 5.11D-02. 126 vectors produced by pass 3 Test12= 4.42D-14 1.00D-09 XBig12= 2.83D-03 4.14D-03. 126 vectors produced by pass 4 Test12= 4.42D-14 1.00D-09 XBig12= 6.43D-06 2.04D-04. 115 vectors produced by pass 5 Test12= 4.42D-14 1.00D-09 XBig12= 1.08D-08 6.96D-06. 41 vectors produced by pass 6 Test12= 4.42D-14 1.00D-09 XBig12= 1.48D-11 3.32D-07. 3 vectors produced by pass 7 Test12= 4.42D-14 1.00D-09 XBig12= 1.97D-14 2.03D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 789 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 321.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 342.530 25.091 329.079 36.132 -14.343 292.120 370.291 26.618 365.236 46.701 -18.660 338.530 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT118509.900S Wed May 4 09:28:33 2022 -19.18331 -19.17876 -19.15789 -19.12605 -14.38591 -10.31910 -10.23506 -10.23239 -10.23099 -10.22097 -10.21212 -10.19824 -10.19586 -10.18255 -10.18027 -10.17996 -10.17921 -10.17782 -10.17180 -10.17038 -10.17014 -10.16608 -10.15659 -1.12431 -1.11233 -1.07083 -1.03453 -0.90440 -0.86737 -0.85642 -0.78793 -0.76975 -0.76540 -0.74795 -0.74496 -0.70212 -0.69309 -0.67779 -0.64597 -0.61528 -0.60992 -0.59570 -0.58317 -0.56200 -0.54085 -0.53868 -0.51999 -0.50164 -0.49526 -0.49043 -0.48175 -0.47981 -0.47437 -0.46530 -0.45846 -0.44973 -0.44715 -0.43550 -0.42699 -0.41929 -0.41474 -0.41286 -0.40716 -0.39404 -0.38547 -0.38260 -0.38008 -0.37439 -0.37009 -0.36255 -0.35779 -0.35500 -0.34875 -0.32891 -0.32516 -0.31952 -0.30849 -0.29048 -0.27707 -0.25988 -0.25796 -0.24683 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5.09974 5.11543 5.19808 5.24871 5.40956 5.47591 5.49841 5.64240 5.83147 5.84057 5.89274 23.63099 23.66861 23.84621 23.88325 23.92411 23.93311 23.94440 23.94548 23.96378 23.98191 24.00533 24.01296 24.07998 24.09142 24.09987 24.10766 24.18976 24.19762 35.59260 49.91935 49.93230 49.99743 50.03999 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 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 H H H -0.054990 -0.027933 0.207346 -0.286000 -0.367203 0.855185 -0.687005 0.452301 -0.233789 0.159843 -0.315618 0.269812 0.336901 -0.371325 -0.365266 -0.215861 -0.318564 -0.548885 -0.330305 -0.232841 -0.692399 -0.241833 -0.288950 0.193241 0.234607 0.150028 0.155865 0.161984 0.162395 0.180509 0.144404 0.157681 0.175182 0.179731 0.154030 0.150685 0.183731 0.188775 0.184324 0.182553 0.173166 0.184486 -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 O O O O N C C C C C C C C C C C C C C C C C C -0.054990 -0.027933 0.207346 -0.286000 -0.367203 0.855185 -0.259157 0.452301 -0.083761 0.159843 -0.159753 0.269812 0.336901 -0.209341 -0.202871 -0.035352 -0.174160 -0.036291 -0.176275 -0.082155 -0.692399 0.314998 0.251255 -0.00000 2.60205457e-01 -4.56531235e-01 3.36200192e-01 3.42530271e+02 2.50909713e+01 3.29079366e+02 3.61315020e+01 -1.43425725e+01 2.92119639e+02 -7.6962 -6.6988 -0.0006 0.0005 0.0007 9.0517 29.0578 46.1330 52.9117 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 28.9444 45.9616 52.8524 63.4742 68.9400 77.6578 89.3613 116.6488 126.7111 135.4791 144.9263 159.0846 172.5618 185.5721 189.3906 207.2063 232.5172 262.2880 278.2661 300.0981 313.0669 321.9908 341.3850 369.5112 405.9542 431.3370 452.1595 456.5675 502.6964 516.2380 535.7210 558.0744 584.3100 607.7965 623.8553 652.4870 712.5326 727.7988 745.9232 759.5239 763.1600 764.5964 796.0112 806.8900 827.4229 852.7760 860.4006 886.8064 926.3705 945.9484 966.2515 975.5774 987.7700 1006.9683 1009.0460 1026.4703 1031.9446 1034.7976 1062.2177 1067.2809 1072.1658 1091.1202 1130.1890 1143.1855 1170.2870 1170.9509 1183.6311 1185.8701 1199.8075 1205.6525 1214.3511 1216.6042 1230.9539 1239.2059 1285.0667 1305.2478 1317.4431 1326.6288 1340.5655 1345.3719 1413.0319 1415.9217 1463.2203 1463.6335 1468.7833 1470.1636 1471.0565 1474.7328 1478.2893 1481.7231 1485.5460 1487.6256 1495.9322 1516.1762 1518.8331 1609.4006 1620.7302 1635.1910 1638.5722 1653.8886 1714.0719 3026.5065 3032.0167 3041.0579 3051.7439 3082.5387 3093.7212 3106.3148 3111.8931 3131.5587 3145.7500 3156.5815 3160.6813 3163.5830 3168.1588 3171.9351 3181.6684 3184.0516 3192.6454 3212.0996 4.5763 4.8277 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Gaussian 16 4-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C18H19NO4)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.1968999999998 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/kresoxim_methyl/oct #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 kresoxim_methyl CONF2 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 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 1 1 1 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 1.0078250 1.0078250 1.0078250 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 1 1 1 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 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 643 A 620 A 620 980 643 83 83 2035.9997687693 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 -0.0502309742 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.611769 0.000000 3.849710 3.988657 0.000000 3.265604 2.250498 4.596570 0.000000 3.306873 2.615824 1.374229 3.482547 0.000000 2.491693 4.472561 3.674810 3.211331 3.524464 0.000000 1.432075 4.338117 4.335539 3.200242 3.946846 1.516681 0.000000 2.970757 3.729811 2.692716 2.854316 2.466569 1.403812 2.573236 0.000000 3.713330 5.812031 4.628288 4.332397 4.734257 1.398524 2.495849 2.411520 0.000000 1.374234 4.281947 3.437668 4.418893 3.283826 3.143182 2.431158 3.471189 4.225981 0.000000 4.351620 4.662117 3.012175 3.810142 3.145444 2.425429 3.843353 1.400484 2.771375 4.701856 0.000000 2.345538 4.233990 3.768276 5.008421 3.487219 4.419430 3.679660 4.480974 5.587920 1.408382 5.678252 0.000000 2.754338 2.375557 2.221050 2.377342 1.283607 2.537987 3.043631 1.489383 3.800346 3.217350 2.473159 3.800504 0.000000 4.890526 6.445017 4.832135 5.006333 5.125424 2.431871 3.794480 2.796775 1.391753 5.290082 2.406071 6.591559 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5.806448 3.815598 5.327881 4.235957 2.641102 2.576461 3.369857 3.022477 2.159626 4.216895 3.423332 3.973367 3.961076 4.477230 1.081100 3.861463 4.684701 2.145104 3.391466 4.976093 6.931556 4.683085 2.297137 3.658654 3.140013 5.027255 4.639146 5.413738 0.000000 4.481738 5.695478 4.761809 6.936589 4.761334 6.387005 5.779573 6.283386 7.480069 3.384011 7.297669 2.138439 5.489212 8.356520 8.275553 3.866076 1.085582 2.728838 3.389825 2.152282 6.006221 6.567781 4.302375 5.999505 6.470273 7.815256 7.497448 9.259376 9.128238 4.947040 0.000000 3.823023 4.199212 5.112093 5.609161 4.452100 6.108077 5.252487 5.977345 7.404984 3.430730 7.184441 2.149899 4.894599 8.409738 8.314012 4.589203 2.634626 1.092010 4.821119 4.029598 4.797289 4.668668 5.046098 5.717577 5.568227 7.761666 7.374740 9.403803 9.249429 5.548298 2.370414 0.000000 2.695099 3.905464 5.318324 4.647510 4.530252 5.154998 4.011561 5.339130 6.405702 2.821813 6.691238 2.157161 4.490994 7.567775 7.692372 4.147985 3.277331 1.094717 4.818896 4.478582 4.163921 4.212711 5.708761 4.423588 4.134626 6.614679 7.091680 8.517741 8.713663 4.898659 3.521826 1.773187 0.000000 2.755875 2.491331 4.070832 3.878266 3.091971 4.782501 4.093953 4.498355 6.157717 2.858148 5.714079 2.155601 3.305907 7.093173 6.905233 4.174611 3.240717 1.093249 4.816273 4.449051 3.031557 3.151370 4.401373 4.825023 4.295362 6.645782 5.887330 8.132608 7.836962 4.933697 3.462473 1.772393 1.757337 0.000000 4.584143 7.235024 4.388253 7.353249 5.236452 4.937464 4.917471 5.258383 5.269468 3.391793 5.847579 3.897016 5.541649 5.875833 6.144716 2.145935 3.395163 5.401848 1.084623 2.154110 6.713223 8.460661 4.530660 4.636609 5.991515 5.411109 6.385426 6.429243 6.864760 2.456779 4.293320 5.888400 5.882507 5.878514 0.000000 5.244107 7.199005 4.829020 8.009834 5.461333 6.440944 6.146775 6.470115 7.169830 3.872937 7.215659 3.415614 6.163846 7.862142 7.883258 3.402850 2.156050 4.690567 2.154242 1.084325 7.133051 8.323895 4.329618 6.090314 7.099474 7.426816 7.505960 8.584059 8.619165 4.288949 2.479009 4.703199 5.378718 5.334543 2.491116 0.000000 5.156796 2.094154 5.938703 2.670258 4.583224 5.775448 5.598515 5.146674 6.970847 6.103694 5.918680 6.111105 4.084487 7.548703 7.084382 7.269787 7.298789 5.191492 8.285768 8.304129 2.675341 1.091058 6.697815 6.636241 5.097723 7.630056 5.819858 8.545356 7.800373 7.544902 7.590945 5.752440 5.229468 4.188633 9.211494 9.240618 0.000000 4.088936 2.090343 5.864614 2.680583 4.536299 5.377146 4.752469 5.093337 6.654177 5.056719 6.195361 4.958820 4.039041 7.521985 7.324083 6.360200 6.225381 3.869875 7.382289 7.331021 2.660476 1.091228 6.595013 5.670076 4.234125 7.132857 6.339887 8.522864 8.206956 6.737318 6.501999 4.465373 3.660342 3.057026 8.377640 8.296108 1.788409 0.000000 5.128856 2.025394 5.811892 3.722198 4.463509 6.370220 5.985609 5.737055 7.708008 5.783235 6.651023 5.382083 4.398912 8.402473 7.936862 7.057651 6.416472 4.220734 7.862215 7.588201 3.229873 1.087879 6.235205 6.962242 5.680314 8.344829 6.511734 9.456053 8.705561 7.576664 6.479520 4.493251 4.393256 3.247126 8.868352 8.429497 1.790663 1.790685 0.000000 5.404792 5.719782 2.018269 6.596194 3.208485 5.393023 5.995568 4.580351 6.131041 4.563835 4.644189 4.579784 4.229687 6.193505 5.504574 4.252428 4.244750 5.526928 3.902098 3.897517 5.556038 7.135230 1.089773 6.476278 6.872931 6.922640 4.402849 7.022864 5.910038 4.704712 4.711755 5.837517 6.481942 5.329984 4.148849 4.141279 7.716151 7.597141 7.312787 0.000000 5.560767 4.717064 2.089040 6.008547 2.600750 5.731821 6.290491 4.636748 6.696838 5.009358 4.733711 4.801189 3.819389 6.773286 5.881678 5.171965 4.738202 5.280350 5.114114 4.900413 4.860620 6.058025 1.093362 7.009519 6.961238 7.598416 4.209340 7.718143 6.277551 5.696770 4.997841 5.506117 6.287577 4.790454 5.616493 5.264159 6.573313 6.712784 6.088613 1.790393 0.000000 4.535730 4.620612 2.086839 5.899687 2.569946 5.298576 5.491643 4.562333 6.346434 3.680229 5.088865 3.247244 3.743745 6.744204 6.185122 3.869378 2.966045 3.952758 3.637318 3.186809 4.761881 5.931405 1.091729 6.056173 6.262826 7.070651 4.933008 7.697516 6.806977 4.631716 3.254225 4.128596 4.987340 3.783474 4.299556 3.602616 6.678725 6.331873 5.970231 1.787869 1.796082 0.000000 C18H19NO4 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 0 294.1968999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4748,.214,-1.621;.0303,3.077,.5356;.1725,-.5742,2.135;-1.7182,2.4693,-.7444;.1174,.7027,1.63;-1.7441,-.732,-.9965;-.7858,-.2838,-2.0833;-1.7575,-.1877,.2975;-2.6847,-1.714,-1.3231;1.3969,-.6471,-1.0764;-2.7,-.6375,1.2306;2.6113,-.048,-.689;-.7926,.8577,.7381;-3.6314,-2.144,-.3979;-3.639,-1.6041,.8875;1.1762,-2.0117,-.8897;3.582,-.8605,-.1035;2.8312,1.4253,-.9034;2.1671,-2.7974,-.2975;3.3715,-2.2266,.0996;-.8827,2.2096,.1001;.0349,4.3772,-.1003;1.2919,-.7005,3.03;-.6268,-1.0934,-2.8021;-1.2192,.5621,-2.6206;-2.6695,-2.149,-2.3174;-2.6943,-.217,2.2297;-4.3524,-2.9046,-.6764;-4.3661,-1.9369,1.6196;.2388,-2.4672,-1.1772;4.5212,-.41,.2021;3.838,1.715,-.5956;2.7013,1.6953,-1.9563;2.1117,2.0184,-.3327;1.9839,-3.8558,-.1467;4.1412,-2.8328,.5643;-.9168,4.8845,.0651;.2213,4.2701,-1.1701;.8463,4.9238,.3754;1.2807,-1.7412,3.3529;1.1694,-.0371,3.8905;2.2239,-.4805,2.5059; 0.3212088 0.2707949 0.2083510 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= 620 RedAO= T EigKep= 2.48D-06 NBF= 620 NBsUse= 615 1.00D-06 EigRej= 9.75D-07 NBFU= 615 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= 641 641 641 641 641 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1053.29053081490 -1053.29053081 1 1.048929296512e+03 -6.530589590433e+03 2.392416694475e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245883344 LenY= 4245469252 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. PT1071.200S Wed May 4 09:29:23 2022 -19.18331 -19.17876 -19.15789 -19.12605 -14.38591 -10.31910 -10.23506 -10.23239 -10.23099 -10.22097 -10.21212 -10.19824 -10.19586 -10.18255 -10.18027 -10.17996 -10.17921 -10.17782 -10.17180 -10.17038 -10.17014 -10.16607 -10.15659 -1.12431 -1.11233 -1.07083 -1.03453 -0.90440 -0.86737 -0.85642 -0.78793 -0.76975 -0.76540 -0.74795 -0.74496 -0.70212 -0.69309 -0.67779 -0.64597 -0.61528 -0.60992 -0.59570 -0.58317 -0.56200 -0.54085 -0.53868 -0.51999 -0.50164 -0.49526 -0.49043 -0.48175 -0.47981 -0.47437 -0.46530 -0.45846 -0.44973 -0.44715 -0.43550 -0.42699 -0.41929 -0.41474 -0.41286 -0.40716 -0.39404 -0.38547 -0.38260 -0.38008 -0.37439 -0.37009 -0.36255 -0.35779 -0.35500 -0.34875 -0.32891 -0.32516 -0.31952 -0.30849 -0.29048 -0.27707 -0.25988 -0.25796 -0.24683 -0.22574 -0.06908 -0.02548 -0.02326 -0.00934 -0.00266 0.00545 0.01408 0.01595 0.02030 0.03081 0.03314 0.03535 0.03909 0.04039 0.04934 0.05074 0.05468 0.05727 0.05959 0.06378 0.06526 0.06913 0.07576 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1.53407 1.53494 1.54418 1.55444 1.55850 1.56413 1.56463 1.57538 1.57791 1.58786 1.59451 1.59687 1.60220 1.60608 1.61285 1.61839 1.62140 1.63380 1.64481 1.65303 1.66581 1.66979 1.68265 1.68488 1.69776 1.70366 1.71666 1.72338 1.72513 1.74300 1.74582 1.75064 1.75845 1.76373 1.76866 1.77651 1.77785 1.78637 1.79805 1.79952 1.81287 1.81910 1.82532 1.84151 1.84924 1.85605 1.86747 1.87739 1.88965 1.89929 1.90472 1.90777 1.92318 1.92775 1.93713 1.94087 1.94716 1.95374 1.96038 1.96809 1.97791 1.98419 1.99081 1.99474 2.00655 2.01382 2.02278 2.03351 2.03925 2.04841 2.06900 2.07769 2.09306 2.11465 2.11972 2.13131 2.13908 2.14559 2.15685 2.16060 2.16959 2.19698 2.21395 2.22163 2.23442 2.24237 2.24622 2.27942 2.28966 2.30868 2.31904 2.34467 2.36427 2.38721 2.41045 2.41375 2.41546 2.42429 2.44133 2.45300 2.46178 2.46741 2.47900 2.49211 2.50019 2.51022 2.53247 2.53993 2.54984 2.55592 2.56446 2.57219 2.58135 2.59455 2.60396 2.61530 2.63060 2.63594 2.64574 2.65657 2.67283 2.67946 2.68850 2.71136 2.71491 2.72005 2.72452 2.74692 2.75196 2.76126 2.76700 2.76987 2.78070 2.78858 2.79391 2.80282 2.80743 2.81737 2.82666 2.82840 2.83789 2.84589 2.85176 2.85981 2.86275 2.86626 2.88540 2.89125 2.90087 2.91317 2.92230 2.93035 2.93391 2.96800 2.97817 2.99888 3.00696 3.02506 3.03558 3.04507 3.05567 3.06405 3.07331 3.10014 3.11342 3.11867 3.14572 3.15071 3.16689 3.18204 3.19332 3.20438 3.22917 3.23520 3.23856 3.27241 3.28086 3.29970 3.32609 3.36372 3.37184 3.38838 3.40273 3.40803 3.45040 3.45195 3.54579 3.56114 3.57347 3.58716 3.59296 3.61292 3.65073 3.66288 3.68492 3.79001 3.79271 3.79872 3.81083 3.82218 3.83383 3.85697 3.86721 3.89176 4.00094 4.03523 4.03740 4.04739 4.05091 4.06923 4.09228 4.11904 4.12436 4.15003 4.18329 4.22508 4.24843 4.31453 4.35777 4.38802 4.39252 4.72565 4.85405 4.85709 5.05231 5.09974 5.11543 5.19808 5.24871 5.40956 5.47591 5.49841 5.64240 5.83147 5.84057 5.89274 23.63099 23.66861 23.84621 23.88325 23.92411 23.93311 23.94440 23.94548 23.96378 23.98191 24.00533 24.01296 24.07998 24.09142 24.09987 24.10766 24.18976 24.19762 35.59260 49.91935 49.93230 49.99743 50.03999 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 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 H H H -0.054990 -0.027933 0.207346 -0.286000 -0.367204 0.855185 -0.687005 0.452302 -0.233789 0.159843 -0.315618 0.269812 0.336902 -0.371325 -0.365266 -0.215860 -0.318564 -0.548885 -0.330305 -0.232840 -0.692399 -0.241833 -0.288950 0.193241 0.234607 0.150028 0.155865 0.161984 0.162395 0.180509 0.144404 0.157681 0.175182 0.179731 0.154030 0.150685 0.183731 0.188775 0.184324 0.182553 0.173166 0.184486 -0.00000 0.6614 -1.1604 0.8545 1.5856 -129.5854 -119.2487 -126.4882 11.4082 3.7411 0.5339 -4.4780 5.8587 -1.3807 11.4082 3.7411 0.5339 9.8848 81.4195 21.9157 6.0503 -26.6001 36.0199 -12.3831 -7.3825 0.8201 -26.9756 -3717.3791 -2489.6786 -1347.9524 161.1281 22.4396 47.6357 -10.3100 65.6179 -28.8485 -1080.9053 -867.4481 -746.4602 -21.2232 21.1792 25.9070 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ03 APULGAR 2022-05-04T00:00:00.000 0 Wavefunction kresoxim_methyl CONF2 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1053.2905308 RMSD=6.288e-09 Dipole=0.304171,-0.4415407,0.3188702 Quadrupole=-3.8731598,5.2441128,-1.370953,8.0418003,2.9197577,0.0528222 PG=C01 [X(C18H19N1O4)] 0 0.3911934457 0.2463011567 -1.6324423253 0 -0.0750734878 3.0835965434 0.5532433457 0 0.3591718274 -0.5529390823 2.133252079 0 -1.8626302602 2.3815936173 -0.6200310856 0 0.2052961646 0.7186017675 1.6352452041 0 -1.7319568636 -0.8167691634 -0.877031074 0 -0.8666049334 -0.3189439381 -2.0188097333 0 -1.6963267709 -0.2726421572 0.4165466696 0 -2.6365620126 -1.8482515609 -1.1483313392 0 1.3894073017 -0.5635397932 -1.1463919103 0 -2.5552099759 -0.7713412974 1.4039545761 0 2.59103779 0.1003117699 -0.831868641 0 -0.7640307581 0.8236101166 0.8003641344 0 -3.5011590121 -2.3274206841 -0.1686143894 0 -3.4600030989 -1.7873092895 1.1161374435 0 1.2538483537 -1.9378139155 -0.949656828 0 3.6375355686 -0.6582737546 -0.3078157588 0 2.7182308224 1.5830464528 -1.0559768797 0 2.3195190967 -2.6685488158 -0.4201499452 0 3.513339017 -2.033478969 -0.0953090556 0 -0.9648800181 2.1679740948 0.1718945645 0 -0.178719405 4.3814706521 -0.0789283468 0 1.5357966646 -0.6179712066 2.9587122891 0 -0.7081247179 -1.1196422348 -2.7476698866 0 -1.3763970429 0.5018938851 -2.527087284 0 -2.6582164368 -2.282825285 -2.1427351977 0 -2.511615606 -0.3501018002 2.4017896789 0 -4.1958790681 -3.1259270281 -0.4046269592 0 -4.1225735267 -2.1578995123 1.8901215497 0 0.3265955056 -2.4432248459 -1.1810418718 0 4.5680129083 -0.1576770471 -0.0586086529 0 3.7248675583 1.9267758458 -0.8089582037 0 2.5105886371 1.8445799357 -2.0985174473 0 2.0038150613 2.1373183072 -0.441497085 0 2.2028295186 -3.7350493732 -0.2608788972 0 4.3411131653 -2.5969726807 0.3206550126 0 -1.1445077954 4.8371399609 0.1447368262 0 -0.0518713893 4.2834159807 -1.1583143995 0 0.6295107707 4.971361751 0.3480059094 0 1.6000242966 -1.6575155301 3.2793785776 0 1.4301667579 0.0387630368 3.8264581657 0 2.4213428091 -0.3489128481 2.3796724086 Gaussian 16 4-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C18H19NO4)] 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 0 294.1968999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3912,.2463,-1.6324;-.0751,3.0836,.5532;.3592,-.5529,2.1333;-1.8626,2.3816,-.62;.2053,.7186,1.6352;-1.732,-.8168,-.877;-.8666,-.3189,-2.0188;-1.6963,-.2726,.4165;-2.6366,-1.8483,-1.1483;1.3894,-.5635,-1.1464;-2.5552,-.7713,1.404;2.591,.1003,-.8319;-.764,.8236,.8004;-3.5012,-2.3274,-.1686;-3.46,-1.7873,1.1161;1.2538,-1.9378,-.9497;3.6375,-.6583,-.3078;2.7182,1.583,-1.056;2.3195,-2.6685,-.4202;3.5133,-2.0335,-.0953;-.9649,2.168,.1719;-.1787,4.3815,-.0789;1.5358,-.618,2.9587;-.7081,-1.1196,-2.7477;-1.3764,.5019,-2.5271;-2.6582,-2.2828,-2.1427;-2.5116,-.3501,2.4018;-4.1959,-3.1259,-.4046;-4.1226,-2.1579,1.8901;.3266,-2.4432,-1.181;4.568,-.1577,-.0586;3.7249,1.9268,-.809;2.5106,1.8446,-2.0985;2.0038,2.1373,-.4415;2.2028,-3.735,-.2609;4.3411,-2.597,.3207;-1.1445,4.8371,.1447;-.0519,4.2834,-1.1583;.6295,4.9714,.348;1.6,-1.6575,3.2794;1.4302,.0388,3.8265;2.4213,-.3489,2.3797; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/kresoxim_methyl/oct #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 kresoxim_methyl CONF2 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 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 1 1 1 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 1.0078250 1.0078250 1.0078250 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 1 1 1 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 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 643 A 620 A 620 980 643 83 83 2035.9997687693 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 -0.0502309742 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.611769 0.000000 3.849710 3.988657 0.000000 3.265604 2.250498 4.596570 0.000000 3.306873 2.615824 1.374229 3.482547 0.000000 2.491693 4.472561 3.674810 3.211331 3.524464 0.000000 1.432075 4.338117 4.335539 3.200242 3.946846 1.516681 0.000000 2.970757 3.729811 2.692716 2.854316 2.466569 1.403812 2.573236 0.000000 3.713330 5.812031 4.628288 4.332397 4.734257 1.398524 2.495849 2.411520 0.000000 1.374234 4.281947 3.437668 4.418893 3.283826 3.143182 2.431158 3.471189 4.225981 0.000000 4.351620 4.662117 3.012175 3.810142 3.145444 2.425429 3.843353 1.400484 2.771375 4.701856 0.000000 2.345538 4.233990 3.768276 5.008421 3.487219 4.419430 3.679660 4.480974 5.587920 1.408382 5.678252 0.000000 2.754338 2.375557 2.221050 2.377342 1.283607 2.537987 3.043631 1.489383 3.800346 3.217350 2.473159 3.800504 0.000000 4.890526 6.445017 4.832135 5.006333 5.125424 2.431871 3.794480 2.796775 1.391753 5.290082 2.406071 6.591559 4.284832 0.000000 5.149949 5.958215 4.140566 4.790160 4.470289 2.810838 4.325472 2.427797 2.410309 5.489393 1.390568 6.631209 3.766282 1.394275 0.000000 2.445553 5.407338 3.496091 5.336513 3.851977 3.190149 2.874048 3.652786 3.896509 1.394887 4.626994 2.440472 3.841858 4.834451 5.148840 0.000000 3.620998 5.341019 4.088713 6.292066 4.177504 5.401905 4.830106 5.396619 6.441026 2.401305 6.425966 1.394719 4.774707 7.332557 7.326488 2.780494 0.000000 2.744869 3.555811 4.505416 4.670333 3.782166 5.059180 4.170811 5.010012 6.360514 2.526218 6.277227 1.504960 4.018568 7.399998 7.365321 3.814732 2.535426 0.000000 3.699249 6.306246 3.852094 6.560051 4.490810 4.477978 4.269396 4.750521 5.076010 2.413213 5.539832 2.812441 4.815922 5.836089 6.044803 1.396426 2.406448 4.317327 0.000000 4.160285 6.283453 4.136092 6.976335 4.638094 5.441011 5.081672 5.522967 6.242151 2.788652 6.377152 2.438488 5.221214 7.021037 7.082069 2.417511 1.397059 3.825485 1.390698 0.000000 2.964354 1.332497 3.606023 1.216032 2.368837 3.255356 3.315661 2.559585 4.546162 3.839494 3.561839 4.234067 1.497541 5.172739 4.770901 4.799805 5.422179 3.926209 5.876202 6.146385 0.000000 4.453968 1.447363 5.434286 2.669805 4.062323 5.483722 5.131298 4.920304 6.781891 5.296379 5.864991 5.154299 3.711350 7.487047 7.088642 6.537872 6.325758 4.144650 7.487349 7.401564 2.362314 0.000000 4.809967 4.699233 1.438770 5.775301 2.303958 5.042882 5.535041 4.126558 5.982472 4.108074 4.379170 3.999746 3.467828 6.170358 5.451646 4.134831 3.884474 4.728674 4.029367 3.904021 4.667036 6.096002 0.000000 2.077988 5.381821 5.028287 4.256569 4.839775 2.153893 1.094290 3.421435 2.609143 2.696847 4.557304 4.005378 4.045726 3.988897 4.790368 2.784168 5.005049 4.680413 4.121054 5.068616 4.404339 6.137157 6.152207 0.000000 1.997522 4.224579 5.083664 2.721499 4.457996 2.141957 1.091792 3.060595 3.002027 3.269731 4.296954 4.333079 3.398592 4.252297 4.780685 3.919012 5.604523 4.483195 5.305722 6.020895 3.198386 4.741206 6.311019 1.767661 0.000000 3.994469 6.537539 5.511915 4.970753 5.610829 2.146924 2.661214 3.393522 1.085432 4.509091 3.856709 5.912054 4.679713 2.147020 3.392440 4.104476 6.755930 6.710603 5.281471 6.507090 5.294763 7.404056 6.810745 2.349851 3.089571 0.000000 5.005699 4.598276 2.890446 4.124893 3.018498 3.402398 4.716856 2.147530 3.855311 5.277606 1.083983 6.057763 2.645036 3.390570 2.148931 5.285049 6.726737 6.560831 6.056270 6.735677 3.702098 5.829592 4.094321 5.510146 5.129176 4.940609 0.000000 5.824147 7.513770 5.814601 5.985251 6.189655 3.409734 4.644223 3.881150 2.148725 6.189626 3.392173 7.526845 5.369211 1.084412 2.155490 5.604302 8.213469 8.390686 6.531451 7.792379 6.228734 8.520837 7.103098 4.656121 5.061166 2.469058 4.291611 0.000000 6.209890 6.755944 4.766660 5.658198 5.202853 3.894973 5.409513 3.407681 3.396514 6.491866 2.148379 7.588236 4.621340 2.157148 1.084153 6.084299 8.203603 8.334913 6.862847 7.890791 5.624635 7.886349 5.960740 5.851970 5.841894 4.292305 2.474898 2.491650 0.000000 2.727909 5.806448 3.815598 5.327881 4.235957 2.641102 2.576461 3.369857 3.022477 2.159626 4.216895 3.423332 3.973367 3.961076 4.477230 1.081100 3.861463 4.684701 2.145104 3.391466 4.976093 6.931556 4.683085 2.297137 3.658654 3.140013 5.027255 4.639146 5.413738 0.000000 4.481738 5.695478 4.761809 6.936589 4.761334 6.387005 5.779573 6.283386 7.480069 3.384011 7.297669 2.138439 5.489212 8.356520 8.275553 3.866076 1.085582 2.728838 3.389825 2.152282 6.006221 6.567781 4.302375 5.999505 6.470273 7.815256 7.497448 9.259376 9.128238 4.947040 0.000000 3.823023 4.199212 5.112093 5.609161 4.452100 6.108077 5.252487 5.977345 7.404984 3.430730 7.184441 2.149899 4.894599 8.409738 8.314012 4.589203 2.634626 1.092010 4.821119 4.029598 4.797289 4.668668 5.046098 5.717577 5.568227 7.761666 7.374740 9.403803 9.249429 5.548298 2.370414 0.000000 2.695099 3.905464 5.318324 4.647510 4.530252 5.154998 4.011561 5.339130 6.405702 2.821813 6.691238 2.157161 4.490994 7.567775 7.692372 4.147985 3.277331 1.094717 4.818896 4.478582 4.163921 4.212711 5.708761 4.423588 4.134626 6.614679 7.091680 8.517741 8.713663 4.898659 3.521826 1.773187 0.000000 2.755875 2.491331 4.070832 3.878266 3.091971 4.782501 4.093953 4.498355 6.157717 2.858148 5.714079 2.155601 3.305907 7.093173 6.905233 4.174611 3.240717 1.093249 4.816273 4.449051 3.031557 3.151370 4.401373 4.825023 4.295362 6.645782 5.887330 8.132608 7.836962 4.933697 3.462473 1.772393 1.757337 0.000000 4.584143 7.235024 4.388253 7.353249 5.236452 4.937464 4.917471 5.258383 5.269468 3.391793 5.847579 3.897016 5.541649 5.875833 6.144716 2.145935 3.395163 5.401848 1.084623 2.154110 6.713223 8.460661 4.530660 4.636609 5.991515 5.411109 6.385426 6.429243 6.864760 2.456779 4.293320 5.888400 5.882507 5.878514 0.000000 5.244107 7.199005 4.829020 8.009834 5.461333 6.440944 6.146775 6.470115 7.169830 3.872937 7.215659 3.415614 6.163846 7.862142 7.883258 3.402850 2.156050 4.690567 2.154242 1.084325 7.133051 8.323895 4.329618 6.090314 7.099474 7.426816 7.505960 8.584059 8.619165 4.288949 2.479009 4.703199 5.378718 5.334543 2.491116 0.000000 5.156796 2.094154 5.938703 2.670258 4.583224 5.775448 5.598515 5.146674 6.970847 6.103694 5.918680 6.111105 4.084487 7.548703 7.084382 7.269787 7.298789 5.191492 8.285768 8.304129 2.675341 1.091058 6.697815 6.636241 5.097723 7.630056 5.819858 8.545356 7.800373 7.544902 7.590945 5.752440 5.229468 4.188633 9.211494 9.240618 0.000000 4.088936 2.090343 5.864614 2.680583 4.536299 5.377146 4.752469 5.093337 6.654177 5.056719 6.195361 4.958820 4.039041 7.521985 7.324083 6.360200 6.225381 3.869875 7.382289 7.331021 2.660476 1.091228 6.595013 5.670076 4.234125 7.132857 6.339887 8.522864 8.206956 6.737318 6.501999 4.465373 3.660342 3.057026 8.377640 8.296108 1.788409 0.000000 5.128856 2.025394 5.811892 3.722198 4.463509 6.370220 5.985609 5.737055 7.708008 5.783235 6.651023 5.382083 4.398912 8.402473 7.936862 7.057651 6.416472 4.220734 7.862215 7.588201 3.229873 1.087879 6.235205 6.962242 5.680314 8.344829 6.511734 9.456053 8.705561 7.576664 6.479520 4.493251 4.393256 3.247126 8.868352 8.429497 1.790663 1.790685 0.000000 5.404792 5.719782 2.018269 6.596194 3.208485 5.393023 5.995568 4.580351 6.131041 4.563835 4.644189 4.579784 4.229687 6.193505 5.504574 4.252428 4.244750 5.526928 3.902098 3.897517 5.556038 7.135230 1.089773 6.476278 6.872931 6.922640 4.402849 7.022864 5.910038 4.704712 4.711755 5.837517 6.481942 5.329984 4.148849 4.141279 7.716151 7.597141 7.312787 0.000000 5.560767 4.717064 2.089040 6.008547 2.600750 5.731821 6.290491 4.636748 6.696838 5.009358 4.733711 4.801189 3.819389 6.773286 5.881678 5.171965 4.738202 5.280350 5.114114 4.900413 4.860620 6.058025 1.093362 7.009519 6.961238 7.598416 4.209340 7.718143 6.277551 5.696770 4.997841 5.506117 6.287577 4.790454 5.616493 5.264159 6.573313 6.712784 6.088613 1.790393 0.000000 4.535730 4.620612 2.086839 5.899687 2.569946 5.298576 5.491643 4.562333 6.346434 3.680229 5.088865 3.247244 3.743745 6.744204 6.185122 3.869378 2.966045 3.952758 3.637318 3.186809 4.761881 5.931405 1.091729 6.056173 6.262826 7.070651 4.933008 7.697516 6.806977 4.631716 3.254225 4.128596 4.987340 3.783474 4.299556 3.602616 6.678725 6.331873 5.970231 1.787869 1.796082 0.000000 C18H19NO4 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 0 294.1968999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4748,.214,-1.621;.0303,3.077,.5356;.1725,-.5742,2.135;-1.7182,2.4693,-.7444;.1174,.7027,1.63;-1.7441,-.732,-.9965;-.7858,-.2838,-2.0833;-1.7575,-.1877,.2975;-2.6847,-1.714,-1.3231;1.3969,-.6471,-1.0764;-2.7,-.6375,1.2306;2.6113,-.048,-.689;-.7926,.8577,.7381;-3.6314,-2.144,-.3979;-3.639,-1.6041,.8875;1.1762,-2.0117,-.8897;3.582,-.8605,-.1035;2.8312,1.4253,-.9034;2.1671,-2.7974,-.2975;3.3715,-2.2266,.0996;-.8827,2.2096,.1001;.0349,4.3772,-.1003;1.2919,-.7005,3.03;-.6268,-1.0934,-2.8021;-1.2192,.5621,-2.6206;-2.6695,-2.149,-2.3174;-2.6943,-.217,2.2297;-4.3524,-2.9046,-.6764;-4.3661,-1.9369,1.6196;.2388,-2.4672,-1.1772;4.5212,-.41,.2021;3.838,1.715,-.5956;2.7013,1.6953,-1.9563;2.1117,2.0184,-.3327;1.9839,-3.8558,-.1467;4.1412,-2.8328,.5643;-.9168,4.8845,.0651;.2213,4.2701,-1.1701;.8463,4.9238,.3754;1.2807,-1.7412,3.3529;1.1694,-.0371,3.8905;2.2239,-.4805,2.5059; 0.3212088 0.2707949 0.2083510 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= 620 RedAO= T EigKep= 2.48D-06 NBF= 620 NBsUse= 615 1.00D-06 EigRej= 9.75D-07 NBFU= 615 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= 641 641 641 641 641 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1053.29053081490 -1053.29053081 1 1.048929296512e+03 -6.530589590433e+03 2.392416694475e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245883344 LenY= 4245469252 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 3.5566 348.61 0.0181 0.000 83 84 0.70547 -1053.15982971 2 Singlet-A 4.1681 297.46 0.0319 0.000 80 84 -0.10418 82 84 0.68329 3 Singlet-A 4.3871 282.61 0.0096 0.000 78 84 0.11780 80 84 -0.33190 81 84 0.59003 82 84 -0.14376 4 Singlet-A 4.4544 278.34 0.0402 0.000 79 84 -0.17888 80 84 0.57503 81 84 0.34659 5 Singlet-A 4.7271 262.28 0.0021 0.000 78 84 0.68304 80 84 0.12375 6 Singlet-A 4.8113 257.69 0.0270 0.000 82 88 -0.12202 83 85 0.60102 83 86 0.31096 83 87 -0.10417 7 Singlet-A 4.8418 256.07 0.0031 0.000 83 85 -0.33547 83 86 0.61428 8 Singlet-A 5.0581 245.12 0.0754 0.000 77 84 0.41658 79 84 0.48257 80 84 0.11168 83 87 -0.18425 9 Singlet-A 5.0934 243.42 0.0203 0.000 77 84 0.24897 80 88 0.10003 82 88 0.23215 83 85 0.10204 83 86 0.10835 83 87 0.57180 10 Singlet-A 5.1005 243.08 0.0825 0.000 77 84 0.49148 79 84 -0.42434 80 84 -0.11231 83 87 -0.13908 PT41117S Wed May 4 09:58:04 2022 -19.18331 -19.17876 -19.15789 -19.12605 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0.11433 0.12036 0.12145 0.12603 0.13049 0.13186 0.13349 0.13991 0.14103 0.14199 0.14457 0.14669 0.15217 0.15707 0.16079 0.16524 0.16702 0.16839 0.17137 0.17325 0.17790 0.17981 0.17995 0.18472 0.19017 0.19101 0.19374 0.19697 0.19920 0.20116 0.20269 0.20659 0.21077 0.21357 0.21442 0.21745 0.22118 0.22343 0.22434 0.22843 0.23027 0.23521 0.23745 0.23980 0.24008 0.24345 0.24902 0.25180 0.25332 0.25692 0.25839 0.26069 0.26284 0.26487 0.26922 0.27590 0.27713 0.28128 0.28664 0.28809 0.29275 0.29440 0.30035 0.30458 0.30725 0.30829 0.31276 0.31731 0.32088 0.32361 0.33043 0.33448 0.33631 0.33927 0.34107 0.34276 0.34973 0.35464 0.35726 0.35826 0.36448 0.36941 0.37290 0.38207 0.38320 0.38416 0.39235 0.39513 0.39670 0.40695 0.41285 0.41581 0.42602 0.43109 0.43740 0.46026 0.46383 0.46879 0.47484 0.48900 0.49512 0.50182 0.50583 0.50884 0.51250 0.51734 0.52617 0.53647 0.54386 0.54968 0.55111 0.55370 0.56481 0.56653 0.57279 0.57404 0.58078 0.58263 0.58539 0.59323 0.60385 0.60844 0.61250 0.62288 0.62414 0.63273 0.64150 0.64301 0.64832 0.65303 0.65405 0.66069 0.66859 0.67501 0.67885 0.68297 0.69077 0.69624 0.69895 0.70273 0.70427 0.71069 0.72242 0.72429 0.72657 0.73395 0.73808 0.74471 0.74621 0.74966 0.75441 0.75622 0.75851 0.76486 0.77613 0.77868 0.78413 0.79141 0.79740 0.79872 0.81142 0.81782 0.81917 0.82754 0.83102 0.83654 0.84385 0.84810 0.85848 0.86686 0.87804 0.88033 0.89856 0.90737 0.91361 0.92183 0.93063 0.94101 0.94826 0.95067 0.96368 0.97293 0.97793 0.99405 0.99818 1.00967 1.01974 1.02253 1.03335 1.03815 1.04710 1.05726 1.06212 1.06577 1.07168 1.07817 1.08552 1.09125 1.09471 1.11318 1.11913 1.12609 1.12940 1.14370 1.14455 1.15430 1.16412 1.16834 1.18112 1.20729 1.21371 1.21904 1.22724 1.26076 1.26844 1.27650 1.29257 1.30757 1.31688 1.32810 1.34475 1.34930 1.35331 1.37840 1.38960 1.40223 1.41051 1.42497 1.42857 1.43182 1.44661 1.46189 1.46325 1.46853 1.47772 1.48410 1.49289 1.50438 1.51750 1.52616 1.53407 1.53494 1.54418 1.55444 1.55850 1.56413 1.56463 1.57538 1.57791 1.58786 1.59451 1.59687 1.60220 1.60608 1.61285 1.61839 1.62140 1.63380 1.64481 1.65303 1.66581 1.66979 1.68265 1.68488 1.69776 1.70366 1.71666 1.72338 1.72513 1.74300 1.74582 1.75064 1.75845 1.76373 1.76866 1.77651 1.77785 1.78637 1.79805 1.79952 1.81287 1.81910 1.82532 1.84151 1.84924 1.85605 1.86747 1.87739 1.88965 1.89929 1.90472 1.90777 1.92318 1.92775 1.93713 1.94087 1.94716 1.95374 1.96038 1.96809 1.97791 1.98419 1.99081 1.99474 2.00655 2.01382 2.02278 2.03351 2.03925 2.04841 2.06900 2.07769 2.09306 2.11465 2.11972 2.13131 2.13908 2.14559 2.15685 2.16060 2.16959 2.19698 2.21395 2.22163 2.23442 2.24237 2.24622 2.27942 2.28966 2.30868 2.31904 2.34467 2.36427 2.38721 2.41045 2.41375 2.41546 2.42429 2.44133 2.45300 2.46178 2.46741 2.47900 2.49211 2.50019 2.51022 2.53247 2.53993 2.54984 2.55592 2.56446 2.57219 2.58135 2.59455 2.60396 2.61530 2.63060 2.63594 2.64574 2.65657 2.67283 2.67946 2.68850 2.71136 2.71491 2.72005 2.72452 2.74692 2.75196 2.76126 2.76700 2.76987 2.78070 2.78858 2.79391 2.80282 2.80743 2.81737 2.82666 2.82840 2.83789 2.84589 2.85176 2.85981 2.86275 2.86626 2.88540 2.89125 2.90087 2.91317 2.92230 2.93035 2.93391 2.96800 2.97817 2.99888 3.00696 3.02506 3.03558 3.04507 3.05567 3.06405 3.07331 3.10014 3.11342 3.11867 3.14572 3.15071 3.16689 3.18204 3.19332 3.20438 3.22917 3.23520 3.23856 3.27241 3.28086 3.29970 3.32609 3.36372 3.37184 3.38838 3.40273 3.40803 3.45040 3.45195 3.54579 3.56114 3.57347 3.58716 3.59296 3.61292 3.65073 3.66288 3.68492 3.79001 3.79271 3.79872 3.81083 3.82218 3.83383 3.85697 3.86721 3.89176 4.00094 4.03523 4.03740 4.04739 4.05091 4.06923 4.09228 4.11904 4.12436 4.15003 4.18329 4.22508 4.24843 4.31453 4.35777 4.38802 4.39252 4.72565 4.85405 4.85709 5.05231 5.09974 5.11543 5.19808 5.24871 5.40956 5.47591 5.49841 5.64240 5.83147 5.84057 5.89274 23.63099 23.66861 23.84621 23.88325 23.92411 23.93311 23.94440 23.94548 23.96378 23.98191 24.00533 24.01296 24.07998 24.09142 24.09987 24.10766 24.18976 24.19762 35.59260 49.91935 49.93230 49.99743 50.03999 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 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 H H H -0.054990 -0.027933 0.207346 -0.286000 -0.367204 0.855185 -0.687005 0.452302 -0.233789 0.159843 -0.315618 0.269812 0.336902 -0.371325 -0.365266 -0.215860 -0.318564 -0.548885 -0.330305 -0.232840 -0.692399 -0.241833 -0.288950 0.193241 0.234607 0.150028 0.155865 0.161984 0.162395 0.180509 0.144404 0.157681 0.175182 0.179731 0.154030 0.150685 0.183731 0.188775 0.184324 0.182553 0.173166 0.184486 -0.00000 0.6614 -1.1604 0.8545 1.5856 -129.5854 -119.2487 -126.4882 11.4082 3.7411 0.5339 -4.4780 5.8587 -1.3807 11.4082 3.7411 0.5339 9.8848 81.4195 21.9157 6.0503 -26.6001 36.0199 -12.3831 -7.3825 0.8201 -26.9756 -3717.3791 -2489.6786 -1347.9524 161.1281 22.4396 47.6357 -10.3100 65.6179 -28.8485 -1080.9053 -867.4481 -746.4602 -21.2232 21.1792 25.9070 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ03 APULGAR 2022-05-04T00:00:00.000 0 Electronic spectrum kresoxim_methyl CONF2 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1053.2905308 RMSD=6.340e-09 PG=C01 [X(C18H19N1O4)] 0 0.3911934457 0.2463011567 -1.6324423253 0 -0.0750734878 3.0835965434 0.5532433457 0 0.3591718274 -0.5529390823 2.133252079 0 -1.8626302602 2.3815936173 -0.6200310856 0 0.2052961646 0.7186017675 1.6352452041 0 -1.7319568636 -0.8167691634 -0.877031074 0 -0.8666049334 -0.3189439381 -2.0188097333 0 -1.6963267709 -0.2726421572 0.4165466696 0 -2.6365620126 -1.8482515609 -1.1483313392 0 1.3894073017 -0.5635397932 -1.1463919103 0 -2.5552099759 -0.7713412974 1.4039545761 0 2.59103779 0.1003117699 -0.831868641 0 -0.7640307581 0.8236101166 0.8003641344 0 -3.5011590121 -2.3274206841 -0.1686143894 0 -3.4600030989 -1.7873092895 1.1161374435 0 1.2538483537 -1.9378139155 -0.949656828 0 3.6375355686 -0.6582737546 -0.3078157588 0 2.7182308224 1.5830464528 -1.0559768797 0 2.3195190967 -2.6685488158 -0.4201499452 0 3.513339017 -2.033478969 -0.0953090556 0 -0.9648800181 2.1679740948 0.1718945645 0 -0.178719405 4.3814706521 -0.0789283468 0 1.5357966646 -0.6179712066 2.9587122891 0 -0.7081247179 -1.1196422348 -2.7476698866 0 -1.3763970429 0.5018938851 -2.527087284 0 -2.6582164368 -2.282825285 -2.1427351977 0 -2.511615606 -0.3501018002 2.4017896789 0 -4.1958790681 -3.1259270281 -0.4046269592 0 -4.1225735267 -2.1578995123 1.8901215497 0 0.3265955056 -2.4432248459 -1.1810418718 0 4.5680129083 -0.1576770471 -0.0586086529 0 3.7248675583 1.9267758458 -0.8089582037 0 2.5105886371 1.8445799357 -2.0985174473 0 2.0038150613 2.1373183072 -0.441497085 0 2.2028295186 -3.7350493732 -0.2608788972 0 4.3411131653 -2.5969726807 0.3206550126 0 -1.1445077954 4.8371399609 0.1447368262 0 -0.0518713893 4.2834159807 -1.1583143995 0 0.6295107707 4.971361751 0.3480059094 0 1.6000242966 -1.6575155301 3.2793785776 0 1.4301667579 0.0387630368 3.8264581657 0 2.4213428091 -0.3489128481 2.3796724086 Gaussian 16 4-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C18H19NO4)] 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 0 294.1968999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3912,.2463,-1.6324;-.0751,3.0836,.5532;.3592,-.5529,2.1333;-1.8626,2.3816,-.62;.2053,.7186,1.6352;-1.732,-.8168,-.877;-.8666,-.3189,-2.0188;-1.6963,-.2726,.4165;-2.6366,-1.8483,-1.1483;1.3894,-.5635,-1.1464;-2.5552,-.7713,1.404;2.591,.1003,-.8319;-.764,.8236,.8004;-3.5012,-2.3274,-.1686;-3.46,-1.7873,1.1161;1.2538,-1.9378,-.9497;3.6375,-.6583,-.3078;2.7182,1.583,-1.056;2.3195,-2.6685,-.4202;3.5133,-2.0335,-.0953;-.9649,2.168,.1719;-.1787,4.3815,-.0789;1.5358,-.618,2.9587;-.7081,-1.1196,-2.7477;-1.3764,.5019,-2.5271;-2.6582,-2.2828,-2.1427;-2.5116,-.3501,2.4018;-4.1959,-3.1259,-.4046;-4.1226,-2.1579,1.8901;.3266,-2.4432,-1.181;4.568,-.1577,-.0586;3.7249,1.9268,-.809;2.5106,1.8446,-2.0985;2.0038,2.1373,-.4415;2.2028,-3.735,-.2609;4.3411,-2.597,.3207;-1.1445,4.8371,.1447;-.0519,4.2834,-1.1583;.6295,4.9714,.348;1.6,-1.6575,3.2794;1.4302,.0388,3.8265;2.4213,-.3489,2.3797; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/kresoxim_methyl/oct #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 kresoxim_methyl CONF2 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 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 1 1 1 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 1.0078250 1.0078250 1.0078250 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 1 1 1 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 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 1206 A 1068 A 1068 1543 1206 83 83 2035.9997687693 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 -0.0502309742 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.611769 0.000000 3.849710 3.988657 0.000000 3.265604 2.250498 4.596570 0.000000 3.306873 2.615824 1.374229 3.482547 0.000000 2.491693 4.472561 3.674810 3.211331 3.524464 0.000000 1.432075 4.338117 4.335539 3.200242 3.946846 1.516681 0.000000 2.970757 3.729811 2.692716 2.854316 2.466569 1.403812 2.573236 0.000000 3.713330 5.812031 4.628288 4.332397 4.734257 1.398524 2.495849 2.411520 0.000000 1.374234 4.281947 3.437668 4.418893 3.283826 3.143182 2.431158 3.471189 4.225981 0.000000 4.351620 4.662117 3.012175 3.810142 3.145444 2.425429 3.843353 1.400484 2.771375 4.701856 0.000000 2.345538 4.233990 3.768276 5.008421 3.487219 4.419430 3.679660 4.480974 5.587920 1.408382 5.678252 0.000000 2.754338 2.375557 2.221050 2.377342 1.283607 2.537987 3.043631 1.489383 3.800346 3.217350 2.473159 3.800504 0.000000 4.890526 6.445017 4.832135 5.006333 5.125424 2.431871 3.794480 2.796775 1.391753 5.290082 2.406071 6.591559 4.284832 0.000000 5.149949 5.958215 4.140566 4.790160 4.470289 2.810838 4.325472 2.427797 2.410309 5.489393 1.390568 6.631209 3.766282 1.394275 0.000000 2.445553 5.407338 3.496091 5.336513 3.851977 3.190149 2.874048 3.652786 3.896509 1.394887 4.626994 2.440472 3.841858 4.834451 5.148840 0.000000 3.620998 5.341019 4.088713 6.292066 4.177504 5.401905 4.830106 5.396619 6.441026 2.401305 6.425966 1.394719 4.774707 7.332557 7.326488 2.780494 0.000000 2.744869 3.555811 4.505416 4.670333 3.782166 5.059180 4.170811 5.010012 6.360514 2.526218 6.277227 1.504960 4.018568 7.399998 7.365321 3.814732 2.535426 0.000000 3.699249 6.306246 3.852094 6.560051 4.490810 4.477978 4.269396 4.750521 5.076010 2.413213 5.539832 2.812441 4.815922 5.836089 6.044803 1.396426 2.406448 4.317327 0.000000 4.160285 6.283453 4.136092 6.976335 4.638094 5.441011 5.081672 5.522967 6.242151 2.788652 6.377152 2.438488 5.221214 7.021037 7.082069 2.417511 1.397059 3.825485 1.390698 0.000000 2.964354 1.332497 3.606023 1.216032 2.368837 3.255356 3.315661 2.559585 4.546162 3.839494 3.561839 4.234067 1.497541 5.172739 4.770901 4.799805 5.422179 3.926209 5.876202 6.146385 0.000000 4.453968 1.447363 5.434286 2.669805 4.062323 5.483722 5.131298 4.920304 6.781891 5.296379 5.864991 5.154299 3.711350 7.487047 7.088642 6.537872 6.325758 4.144650 7.487349 7.401564 2.362314 0.000000 4.809967 4.699233 1.438770 5.775301 2.303958 5.042882 5.535041 4.126558 5.982472 4.108074 4.379170 3.999746 3.467828 6.170358 5.451646 4.134831 3.884474 4.728674 4.029367 3.904021 4.667036 6.096002 0.000000 2.077988 5.381821 5.028287 4.256569 4.839775 2.153893 1.094290 3.421435 2.609143 2.696847 4.557304 4.005378 4.045726 3.988897 4.790368 2.784168 5.005049 4.680413 4.121054 5.068616 4.404339 6.137157 6.152207 0.000000 1.997522 4.224579 5.083664 2.721499 4.457996 2.141957 1.091792 3.060595 3.002027 3.269731 4.296954 4.333079 3.398592 4.252297 4.780685 3.919012 5.604523 4.483195 5.305722 6.020895 3.198386 4.741206 6.311019 1.767661 0.000000 3.994469 6.537539 5.511915 4.970753 5.610829 2.146924 2.661214 3.393522 1.085432 4.509091 3.856709 5.912054 4.679713 2.147020 3.392440 4.104476 6.755930 6.710603 5.281471 6.507090 5.294763 7.404056 6.810745 2.349851 3.089571 0.000000 5.005699 4.598276 2.890446 4.124893 3.018498 3.402398 4.716856 2.147530 3.855311 5.277606 1.083983 6.057763 2.645036 3.390570 2.148931 5.285049 6.726737 6.560831 6.056270 6.735677 3.702098 5.829592 4.094321 5.510146 5.129176 4.940609 0.000000 5.824147 7.513770 5.814601 5.985251 6.189655 3.409734 4.644223 3.881150 2.148725 6.189626 3.392173 7.526845 5.369211 1.084412 2.155490 5.604302 8.213469 8.390686 6.531451 7.792379 6.228734 8.520837 7.103098 4.656121 5.061166 2.469058 4.291611 0.000000 6.209890 6.755944 4.766660 5.658198 5.202853 3.894973 5.409513 3.407681 3.396514 6.491866 2.148379 7.588236 4.621340 2.157148 1.084153 6.084299 8.203603 8.334913 6.862847 7.890791 5.624635 7.886349 5.960740 5.851970 5.841894 4.292305 2.474898 2.491650 0.000000 2.727909 5.806448 3.815598 5.327881 4.235957 2.641102 2.576461 3.369857 3.022477 2.159626 4.216895 3.423332 3.973367 3.961076 4.477230 1.081100 3.861463 4.684701 2.145104 3.391466 4.976093 6.931556 4.683085 2.297137 3.658654 3.140013 5.027255 4.639146 5.413738 0.000000 4.481738 5.695478 4.761809 6.936589 4.761334 6.387005 5.779573 6.283386 7.480069 3.384011 7.297669 2.138439 5.489212 8.356520 8.275553 3.866076 1.085582 2.728838 3.389825 2.152282 6.006221 6.567781 4.302375 5.999505 6.470273 7.815256 7.497448 9.259376 9.128238 4.947040 0.000000 3.823023 4.199212 5.112093 5.609161 4.452100 6.108077 5.252487 5.977345 7.404984 3.430730 7.184441 2.149899 4.894599 8.409738 8.314012 4.589203 2.634626 1.092010 4.821119 4.029598 4.797289 4.668668 5.046098 5.717577 5.568227 7.761666 7.374740 9.403803 9.249429 5.548298 2.370414 0.000000 2.695099 3.905464 5.318324 4.647510 4.530252 5.154998 4.011561 5.339130 6.405702 2.821813 6.691238 2.157161 4.490994 7.567775 7.692372 4.147985 3.277331 1.094717 4.818896 4.478582 4.163921 4.212711 5.708761 4.423588 4.134626 6.614679 7.091680 8.517741 8.713663 4.898659 3.521826 1.773187 0.000000 2.755875 2.491331 4.070832 3.878266 3.091971 4.782501 4.093953 4.498355 6.157717 2.858148 5.714079 2.155601 3.305907 7.093173 6.905233 4.174611 3.240717 1.093249 4.816273 4.449051 3.031557 3.151370 4.401373 4.825023 4.295362 6.645782 5.887330 8.132608 7.836962 4.933697 3.462473 1.772393 1.757337 0.000000 4.584143 7.235024 4.388253 7.353249 5.236452 4.937464 4.917471 5.258383 5.269468 3.391793 5.847579 3.897016 5.541649 5.875833 6.144716 2.145935 3.395163 5.401848 1.084623 2.154110 6.713223 8.460661 4.530660 4.636609 5.991515 5.411109 6.385426 6.429243 6.864760 2.456779 4.293320 5.888400 5.882507 5.878514 0.000000 5.244107 7.199005 4.829020 8.009834 5.461333 6.440944 6.146775 6.470115 7.169830 3.872937 7.215659 3.415614 6.163846 7.862142 7.883258 3.402850 2.156050 4.690567 2.154242 1.084325 7.133051 8.323895 4.329618 6.090314 7.099474 7.426816 7.505960 8.584059 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3.186809 4.761881 5.931405 1.091729 6.056173 6.262826 7.070651 4.933008 7.697516 6.806977 4.631716 3.254225 4.128596 4.987340 3.783474 4.299556 3.602616 6.678725 6.331873 5.970231 1.787869 1.796082 0.000000 C18H19NO4 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 0 294.1968999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4748,.214,-1.621;.0303,3.077,.5356;.1725,-.5742,2.135;-1.7182,2.4693,-.7444;.1174,.7027,1.63;-1.7441,-.732,-.9965;-.7858,-.2838,-2.0833;-1.7575,-.1877,.2975;-2.6847,-1.714,-1.3231;1.3969,-.6471,-1.0764;-2.7,-.6375,1.2306;2.6113,-.048,-.689;-.7926,.8577,.7381;-3.6314,-2.144,-.3979;-3.639,-1.6041,.8875;1.1762,-2.0117,-.8897;3.582,-.8605,-.1035;2.8312,1.4253,-.9034;2.1671,-2.7974,-.2975;3.3715,-2.2266,.0996;-.8827,2.2096,.1001;.0349,4.3772,-.1003;1.2919,-.7005,3.03;-.6268,-1.0934,-2.8021;-1.2192,.5621,-2.6206;-2.6695,-2.149,-2.3174;-2.6943,-.217,2.2297;-4.3524,-2.9046,-.6764;-4.3661,-1.9369,1.6196;.2388,-2.4672,-1.1772;4.5212,-.41,.2021;3.838,1.715,-.5956;2.7013,1.6953,-1.9563;2.1117,2.0184,-.3327;1.9839,-3.8558,-.1467;4.1412,-2.8328,.5643;-.9168,4.8845,.0651;.2213,4.2701,-1.1701;.8463,4.9238,.3754;1.2807,-1.7412,3.3529;1.1694,-.0371,3.8905;2.2239,-.4805,2.5059; 0.3212088 0.2707949 0.2083510 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= 1068 RedAO= T EigKep= 1.06D-06 NBF= 1068 NBsUse= 1062 1.00D-06 EigRej= 9.72D-07 NBFU= 1062 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= 1195 1195 1195 1195 1195 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1053.29586591204 -1053.36280579365 -0.066939881614 -1053.36286729488 -0.000061501229 -1053.36308792882 -0.000220633942 -1053.36312045393 -0.000032525108 -1053.36312521183 -0.000004757900 -1053.36312551868 -0.000000306848 -1053.36312557141 -0.000000052729 -1053.36312557364 -0.000000002227 -1053.36312557392 -0.000000000289 -1053.36312557412 -0.000000000196 -1053.36312557411 0.000000000013 -1053.36312557 12 1.048602727868e+03 -6.530564133876e+03 2.392645211804e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243783944 LenY= 4242328302 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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5.13373 5.16780 5.22522 5.24025 5.25706 5.28739 5.30299 5.32840 5.34702 5.35663 5.36008 5.37480 5.38502 5.43748 5.45249 5.48191 5.49168 5.51874 5.55485 5.55693 5.57985 5.61941 5.64383 5.65607 5.67402 5.68823 5.71529 5.71672 5.74434 5.75875 5.80910 5.81576 5.82971 5.84320 5.84664 5.86001 5.86951 5.88458 5.89217 5.89671 5.91855 5.92773 5.94933 5.96062 5.96514 5.97270 5.98137 5.98806 5.99056 6.03779 6.05308 6.12098 6.16945 6.19506 6.21284 6.34212 6.35012 6.40535 6.42671 6.47411 6.52149 6.58691 6.63206 6.69030 6.83421 6.99224 7.07927 7.09561 7.10242 7.13279 7.14166 7.14560 7.17117 7.18323 7.20257 7.22353 7.22630 7.23055 7.28015 7.29009 7.29493 7.30496 7.31911 7.33070 7.33333 7.33962 7.36115 7.36355 7.37298 7.37766 7.38928 7.40054 7.40899 7.41331 7.43344 7.45467 7.45837 7.46942 7.47169 7.47650 7.49312 7.50491 7.52571 7.55921 7.57362 7.60275 7.62440 7.63174 7.64246 7.66200 7.66636 7.68073 7.69659 7.72009 7.74935 7.79921 7.80642 7.82197 7.87598 7.87936 7.88630 7.93430 7.94924 7.96153 7.96461 7.97110 7.97574 7.98027 7.98555 7.99439 7.99993 8.00913 8.01788 8.05239 8.11350 8.12657 8.17495 8.17718 8.20032 8.20633 8.25933 8.28987 8.31592 8.33407 8.35008 8.36430 8.37878 8.41946 8.47449 8.50034 8.50149 8.51545 8.54932 8.63000 8.78401 8.90905 9.39378 9.40097 10.32425 10.47989 10.63469 11.15309 11.29251 14.41134 14.43519 14.45029 14.47857 14.48955 14.50958 14.51835 14.52454 14.56243 14.60351 14.63998 14.68940 14.79403 14.88941 14.94275 15.08621 15.10168 15.12372 15.18738 15.23908 24.05936 24.10362 24.31075 24.31583 24.45190 24.46221 24.96416 24.97114 24.97249 24.99345 25.05045 25.20578 25.37131 25.37414 25.40789 25.40924 25.78739 25.78978 36.27521 50.23907 50.27292 50.34531 50.50176 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 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 H H H -0.577656 -0.481845 -0.173582 -0.810150 -0.771861 0.509679 -0.006639 0.905811 -0.517581 0.656900 -0.419661 0.234715 0.610103 -0.410100 -0.337317 -0.572823 -0.324680 -0.488815 -0.155784 -0.349419 0.581226 -0.113003 -0.196449 0.183899 0.188250 0.146856 0.158333 0.154080 0.154585 0.189261 0.139903 0.136760 0.176939 0.240152 0.149178 0.149145 0.165056 0.181934 0.163954 0.162955 0.165623 0.202066 -0.00000 0.6698 -1.1316 0.8665 1.5748 -129.7344 -119.6683 -126.3930 11.3995 3.4637 0.5860 -4.4691 5.5969 -1.1278 11.3995 3.4637 0.5860 9.1575 80.0212 21.1463 6.2206 -25.0030 34.8081 -12.1409 -6.8454 1.8465 -26.2059 -3722.3871 -2506.0674 -1351.0279 157.1216 20.9984 48.9232 -7.4134 62.2795 -28.4827 -1084.5139 -867.9168 -745.3500 -20.1101 20.3176 25.1076 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ03 APULGAR 2022-05-04T00:00:00.000 0 Single Point kresoxim_methyl CONF2 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1053.3631256 RMSD=2.680e-09 Dipole=0.3071456,-0.4300415,0.323404 Quadrupole=-3.89089,5.0494259,-1.1585359,8.0475559,2.7242198,0.0804896 PG=C01 [X(C18H19N1O4)] 0 0.3911934457 0.2463011567 -1.6324423253 0 -0.0750734878 3.0835965434 0.5532433457 0 0.3591718274 -0.5529390823 2.133252079 0 -1.8626302602 2.3815936173 -0.6200310856 0 0.2052961646 0.7186017675 1.6352452041 0 -1.7319568636 -0.8167691634 -0.877031074 0 -0.8666049334 -0.3189439381 -2.0188097333 0 -1.6963267709 -0.2726421572 0.4165466696 0 -2.6365620126 -1.8482515609 -1.1483313392 0 1.3894073017 -0.5635397932 -1.1463919103 0 -2.5552099759 -0.7713412974 1.4039545761 0 2.59103779 0.1003117699 -0.831868641 0 -0.7640307581 0.8236101166 0.8003641344 0 -3.5011590121 -2.3274206841 -0.1686143894 0 -3.4600030989 -1.7873092895 1.1161374435 0 1.2538483537 -1.9378139155 -0.949656828 0 3.6375355686 -0.6582737546 -0.3078157588 0 2.7182308224 1.5830464528 -1.0559768797 0 2.3195190967 -2.6685488158 -0.4201499452 0 3.513339017 -2.033478969 -0.0953090556 0 -0.9648800181 2.1679740948 0.1718945645 0 -0.178719405 4.3814706521 -0.0789283468 0 1.5357966646 -0.6179712066 2.9587122891 0 -0.7081247179 -1.1196422348 -2.7476698866 0 -1.3763970429 0.5018938851 -2.527087284 0 -2.6582164368 -2.282825285 -2.1427351977 0 -2.511615606 -0.3501018002 2.4017896789 0 -4.1958790681 -3.1259270281 -0.4046269592 0 -4.1225735267 -2.1578995123 1.8901215497 0 0.3265955056 -2.4432248459 -1.1810418718 0 4.5680129083 -0.1576770471 -0.0586086529 0 3.7248675583 1.9267758458 -0.8089582037 0 2.5105886371 1.8445799357 -2.0985174473 0 2.0038150613 2.1373183072 -0.441497085 0 2.2028295186 -3.7350493732 -0.2608788972 0 4.3411131653 -2.5969726807 0.3206550126 0 -1.1445077954 4.8371399609 0.1447368262 0 -0.0518713893 4.2834159807 -1.1583143995 0 0.6295107707 4.971361751 0.3480059094 0 1.6000242966 -1.6575155301 3.2793785776 0 1.4301667579 0.0387630368 3.8264581657 0 2.4213428091 -0.3489128481 2.3796724086