Gaussian 16 GINC-CIBELES2-326 APULGAR Optimization kresoxim_methyl CONF5 water 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=Water) 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:1.2296,-1.1914,.5335;-.5402,1.7128,-1.0782;-.7524,-.0922,3.0444;.4662,2.8481,.5627;-.2962,.9,2.2659;-1.2013,-1.5679,.347;.1651,-2.1023,.6992;-1.5854,-.2358,.5178;-2.1382,-2.4761,-.1389;1.5989,-.7969,-.7105;-2.8867,.1538,.2039;2.6538,.1272,-.7513;-.6812,.807,1.0542;-3.4347,-2.0878,-.4336;-3.8125,-.7642,-.2618;1.0013,-1.2486,-1.8809;3.0636,.594,-1.993;3.3227,.5818,.5112;1.436,-.7609,-3.1084;2.4615,.166,-3.1713;-.1819,1.9058,.1755;-.124,2.684,-2.0418;-.2595,.0369,4.3725;.1883,-2.3723,1.7567;.352,-3.0236,.1377;-1.8406,-3.5067,-.2921;-3.1788,1.1882,.3374;-4.1439,-2.8151,-.8059;-4.8201,-.4457,-.493;.1973,-1.9713,-1.8625;3.8763,1.3096,-2.0359;4.1699,1.2271,.2832;2.648,1.1425,1.1602;3.6988,-.2589,1.0967;.9601,-1.1144,-4.0137;2.7979,.5501,-4.1251;.9615,2.765,-2.0808;-.5558,3.661,-1.8257;-.4944,2.3298,-2.9989;-.7015,-.7825,4.9342;-.5636,.984,4.82;.827,-.052,4.4039; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3609752/Gau-7826.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3609752/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/kresoxim_methyl/water/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization kresoxim_methyl CONF5 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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 1.4107 1.3563 1.3181 1.43 1.3411 1.4225 1.2075 1.2748 1.5089 1.3969 1.3923 1.0917 1.095 1.3941 1.4808 1.385 1.0836 1.403 1.3896 1.3844 1.0831 1.3884 1.4994 1.4929 1.3872 1.0819 1.0817 1.3905 1.0813 1.3907 1.0836 1.0891 1.0912 1.0914 1.3838 1.0821 1.0818 1.0892 1.0898 1.0856 1.0873 1.0907 1.0906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 42 120.0674 117.5419 110.9128 113.266 123.9319 117.3778 118.661 115.2904 104.9178 110.7482 109.4484 109.4422 106.5577 119.7104 123.2251 117.0491 121.4184 119.0041 119.5769 115.0264 124.1151 120.8583 120.9748 119.398 119.6238 117.9978 120.7055 121.2938 125.4617 113.8745 120.6161 119.7412 119.8923 120.3635 119.4837 119.9755 120.5402 119.6773 121.5127 118.8092 121.7659 118.6069 119.6271 110.5126 112.3807 111.8382 107.5144 107.4993 106.8449 120.4465 119.1117 120.4417 119.2394 120.2066 120.5527 124.4143 111.1732 124.4125 111.386 111.093 105.8553 109.5911 109.4333 109.3975 105.8481 111.4255 111.3892 109.2136 109.1832 109.6764 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -68.677 170.8605 56.2594 178.9817 -0.9035 0.3818 -179.5899 59.7111 -62.7697 178.5709 178.1553 178.2299 59.6172 -63.2134 2.4657 179.9527 -32.5479 85.4079 -158.1598 149.4502 -92.594 23.8383 -177.8663 0.6601 0.1117 178.6381 177.1821 -3.0875 -0.9287 178.8018 0.7371 -179.9402 -177.8788 1.4438 -71.5972 111.0732 106.9658 -70.3639 0.8977 -179.7355 -178.8313 0.5356 -178.6965 1.9129 1.1928 -178.1978 178.6675 -1.0113 -1.2114 179.1098 -0.7763 179.5191 179.9026 0.198 -0.2245 179.8849 179.1624 -0.7282 175.0639 -64.8332 55.3412 -4.3064 115.7965 -124.0291 176.0382 -3.9335 -6.3402 173.6882 -0.0361 179.6668 -179.3999 0.303 0.2404 -179.6324 179.9279 0.0551 -0.7177 179.6999 179.1719 -0.4106 0.7093 -179.7098 -179.4196 0.1613 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2049.3270405952 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= 2.20D-06 NBF= 620 NBsUse= 615 1.00D-06 EigRej= 9.88D-07 NBFU= 615 Berny optimization. local minimum Step number 22 out of a maximum of 207 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00249 0.00363 0.00675 0.00891 0.01239 0.01328 0.01503 0.01688 0.01731 0.01784 0.01925 0.02084 0.02168 0.02195 0.02219 0.02228 0.02243 0.02250 0.02255 0.02265 0.02268 0.02273 0.02281 0.02294 0.02337 0.02612 0.02708 0.04619 0.04963 0.05876 0.06807 0.07218 0.07244 0.07894 0.10207 0.10232 0.10639 0.10807 0.11418 0.12156 0.14136 0.14830 0.15770 0.15959 0.15993 0.15999 0.16000 0.16000 0.16001 0.16003 0.16008 0.16019 0.16033 0.16045 0.16076 0.16154 0.16234 0.16401 0.21011 0.21965 0.21998 0.22478 0.22687 0.22950 0.23660 0.24460 0.24701 0.24818 0.25035 0.25101 0.25418 0.25459 0.25905 0.27239 0.28792 0.31374 0.32457 0.33176 0.34278 0.34517 0.34647 0.34694 0.34732 0.34778 0.34807 0.34889 0.34974 0.35031 0.35161 0.35378 0.35540 0.35573 0.35602 0.35696 0.35748 0.35770 0.35788 0.35968 0.36823 0.40695 0.41722 0.42298 0.42689 0.42931 0.43080 0.43892 0.46467 0.46858 0.47285 0.47580 0.47662 0.47894 0.48308 0.49853 0.57599 0.59723 0.62950 0.81981 0.90256 1.12674 -2.14228604e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 2.71974 2.60036 2.51726 2.73946 2.59778 2.72402 2.29934 2.42450 2.86035 2.65239 2.63987 2.06227 2.06554 2.64204 2.81332 2.63304 2.05021 2.66223 2.63673 2.63188 2.04910 2.63431 2.84386 2.83618 2.63373 2.04840 2.04806 2.64079 2.04147 2.64081 2.05075 2.06239 2.06536 2.06860 2.62839 2.04904 2.04833 2.05875 2.06084 2.05372 2.05835 2.06352 2.06353 2.09674 2.03864 1.92709 1.96963 2.12659 2.08422 2.07218 1.99447 1.80991 1.92184 1.91681 1.92606 1.88908 2.09591 2.12781 2.05944 2.11453 2.07685 2.09175 2.00453 2.16779 2.11085 2.10362 2.08207 2.09748 2.05965 2.10048 2.12302 2.18772 1.99075 2.10459 2.09141 2.09256 2.09913 2.08849 2.09251 2.10218 2.08838 2.11229 2.08245 2.12451 2.06859 2.09008 1.93147 1.94554 1.94011 1.89064 1.89044 1.86313 2.10081 2.07988 2.10248 2.08205 2.09739 2.10375 2.16564 1.93339 2.18404 1.91929 1.91653 1.83520 1.92727 1.92992 1.93367 1.83240 1.92698 1.92499 1.92352 1.92309 1.93069 -1.23427 2.96273 0.94489 3.13753 0.00211 0.04316 -3.08320 0.98637 -1.13774 3.06440 3.10364 3.12640 1.05361 -1.08550 0.02876 -3.12971 -0.79707 1.22796 -2.97398 2.36596 -1.89221 0.18904 -3.13737 -0.00465 -0.01706 3.11566 3.11980 -0.03397 -0.00103 3.12838 0.02242 -3.12635 -3.11064 0.02378 -1.30304 1.85645 1.82986 -1.29384 0.01401 3.14120 -3.11530 0.01188 -3.12063 0.01213 0.01502 -3.13542 3.12067 -0.00840 -0.01439 3.13973 -0.00934 3.13546 3.13949 0.00110 -0.00460 3.13281 -3.13723 0.00018 -3.12853 -1.02319 1.05319 0.00389 2.10924 -2.09757 2.95390 -0.17227 -0.20368 2.95333 -0.00877 3.12960 -3.13589 0.00247 0.00306 -3.13461 3.13234 -0.00533 -0.00637 3.13580 3.13946 -0.00156 0.00717 -3.13500 -3.13840 0.00262 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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-0.00003 -0.00004 0.00001 -0.00001 0.00005 0.00005 -0.00013 -0.00012 -0.00012 0.00005 0.00006 0.00007 0.00006 -0.00003 -0.00004 0.00008 0.00007 0.00008 0.00006 0.00006 0.00006 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00007 0.00008 0.00008 0.00009 0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00002 -0.00002 -0.00000 0.00003 0.00004 0.00002 0.00003 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00002 0.00002 0.00001 -0.00002 -0.00003 -0.00003 -0.00004 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00004 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00002 -0.00002 -0.00002 -0.00003 0.00002 0.00004 0.00002 0.00005 -0.00000 -0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00006 -0.00007 -0.00008 -0.00007 -0.00007 -0.00008 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 2.71974 2.60035 2.51723 2.73945 2.59782 2.72400 2.29935 2.42449 2.86035 2.65239 2.63986 2.06227 2.06554 2.64203 2.81333 2.63305 2.05021 2.66223 2.63673 2.63189 2.04910 2.63430 2.84386 2.83617 2.63371 2.04840 2.04806 2.64079 2.04147 2.64081 2.05075 2.06239 2.06536 2.06859 2.62839 2.04904 2.04833 2.05875 2.06084 2.05372 2.05835 2.06352 2.06353 2.09673 2.03865 1.92708 1.96962 2.12659 2.08422 2.07218 1.99447 1.80990 1.92185 1.91680 1.92607 1.88909 2.09591 2.12782 2.05942 2.11453 2.07686 2.09174 2.00453 2.16779 2.11085 2.10362 2.08207 2.09747 2.05965 2.10047 2.12303 2.18772 1.99076 2.10458 2.09141 2.09255 2.09913 2.08849 2.09250 2.10219 2.08838 2.11229 2.08245 2.12451 2.06859 2.09008 1.93147 1.94552 1.94011 1.89065 1.89045 1.86313 2.10082 2.07988 2.10248 2.08205 2.09739 2.10375 2.16565 1.93340 2.18403 1.91930 1.91653 1.83520 1.92726 1.92992 1.93367 1.83240 1.92699 1.92500 1.92351 1.92309 1.93068 -1.23438 2.96263 0.94479 3.13766 0.00224 0.04321 -3.08316 0.98622 -1.13788 3.06425 3.10371 3.12647 1.05367 -1.08543 0.02878 -3.12972 -0.79694 1.22807 -2.97387 2.36611 -1.89207 0.18918 -3.13733 -0.00459 -0.01705 3.11569 3.11977 -0.03400 -0.00104 3.12838 0.02242 -3.12634 -3.11067 0.02377 -1.30307 1.85644 1.82984 -1.29383 0.01401 3.14119 -3.11530 0.01188 -3.12065 0.01210 0.01499 -3.13544 3.12069 -0.00835 -0.01437 3.13977 -0.00934 3.13546 3.13947 0.00109 -0.00459 3.13283 -3.13721 0.00020 -3.12860 -1.02326 1.05311 0.00382 2.10916 -2.09765 2.95391 -0.17226 -0.20369 2.95332 -0.00876 3.12961 -3.13589 0.00248 0.00306 -3.13461 3.13232 -0.00535 -0.00636 3.13580 3.13946 -0.00156 0.00715 -3.13501 -3.13842 0.00261 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.000690 0.000219 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.199996e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 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 1.4392 1.376 1.3321 1.4497 1.3747 1.4415 1.2168 1.283 1.5136 1.4036 1.397 1.0913 1.093 1.3981 1.4887 1.3933 1.0849 1.4088 1.3953 1.3927 1.0843 1.394 1.5049 1.5008 1.3937 1.084 1.0838 1.3974 1.0803 1.3975 1.0852 1.0914 1.0929 1.0947 1.3909 1.0843 1.0839 1.0894 1.0905 1.0868 1.0892 1.092 1.092 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 42 120.1343 116.8053 110.414 112.8515 121.8444 119.4173 118.7273 114.275 103.7001 110.1135 109.825 110.3554 108.2365 120.0865 121.9145 117.9971 121.1535 118.9945 119.8484 114.8512 124.2053 120.9426 120.5285 119.2937 120.1766 118.0094 120.3486 121.64 125.3471 114.0615 120.5844 119.8287 119.895 120.2711 119.6617 119.8917 120.4463 119.6555 121.0252 119.3155 121.7255 118.5214 119.7526 110.6649 111.4712 111.1601 108.3259 108.3142 106.7495 120.3678 119.1685 120.4633 119.2927 120.1716 120.5358 124.0822 110.7754 125.1361 109.9672 109.8093 105.1492 110.4244 110.576 110.7911 104.9887 110.408 110.294 110.2093 110.1849 110.6201 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -70.7182 169.7518 54.1383 179.7675 0.121 2.4731 -176.6544 56.515 -65.1879 175.5771 177.8254 179.1297 60.3671 -62.1945 1.6479 -179.319 -45.6686 70.3567 -170.3968 135.5593 -108.4154 10.8311 -179.7578 -0.2663 -0.9775 178.5141 178.7513 -1.9463 -0.0593 179.2431 1.2845 -179.1265 -178.2267 1.3623 -74.6588 106.3668 104.843 -74.1314 0.8029 179.9773 -178.4936 0.6808 -178.7987 0.6947 0.8604 -179.6461 178.8015 -0.481 -0.8245 179.893 -0.5352 179.6485 179.8795 0.0632 -0.2633 179.497 -179.7499 0.0105 -179.2516 -58.6242 60.3434 0.223 120.8505 -120.1819 169.2459 -9.8704 -11.6702 169.2135 -0.5023 179.313 -179.6735 0.1417 0.1752 -179.5999 179.47 -0.3051 -0.3648 179.6681 179.8777 -0.0894 0.4107 -179.6223 -179.8171 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0499516147 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.1968999999998 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7.697484 7.467781 6.823491 8.170282 6.417462 4.864985 5.194010 8.961344 9.527041 6.960130 7.437159 7.842792 1.788756 1.795731 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:-.4856,.2289,-1.5671;-.5395,.5032,1.8149;3.0353,1.2532,-.8845;.1261,2.6486,1.6548;2.0517,1.796,-.0922;1.233,-1.3173,-.6674;.5824,-.6841,-1.8786;1.5941,-.5618,.4591;1.5076,-2.6869,-.6735;-1.6816,-.2471,-1.0808;2.1978,-1.1838,1.556;-2.6463,.743,-.809;1.3645,.9075,.5279;2.1289,-3.3024,.4113;2.4709,-2.5493,1.5331;-1.9546,-1.5964,-.8533;-3.874,.3355,-.2893;-2.3405,2.1937,-1.0667;-3.1956,-1.9726,-.3326;-4.158,-1.0107,-.0444;.2717,1.4702,1.389;-1.6885,.9116,2.5988;3.7398,2.2918,-1.5937;1.3081,-.0627,-2.406;.2284,-1.4558,-2.567;1.2191,-3.2773,-1.5368;2.4585,-.5903,2.4253;2.332,-4.3668,.385;2.9443,-3.0199,2.3869;-1.2164,-2.3568,-1.0629;-4.6202,1.0921,-.0691;-3.1892,2.8214,-.7896;-1.4677,2.5256,-.4987;-2.1142,2.3682,-2.1234;-3.3969,-3.0227,-.1529;-5.1193,-1.2989,.3653;-2.2859,1.629,2.0372;-1.3565,1.348,3.5414;-2.2521,-.001,2.7735;4.4997,1.7706,-2.1746;4.2101,2.9818,-.8901;3.0579,2.826,-2.2586; 0.3571076 0.2380142 0.2016117 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= 1.14D-06 NBF= 620 NBsUse= 616 1.00D-06 EigRej= 9.23D-07 NBFU= 616 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= 640 640 640 640 640 MxSgAt= 42 MxSgA2= 42. 1 9.17267946e-01 -1.57202064e+00 -6.67631865e-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 0.005538254 0.002282192 0.011503173 -0.005178881 -0.006113228 -0.007971502 -0.007824372 -0.014965441 0.005387258 0.009868880 0.014232099 0.003391849 0.009264459 0.013870083 0.001038320 0.000843866 -0.001872026 0.000555352 -0.005905736 -0.009975233 0.002711757 0.000255671 0.000140054 0.001852341 0.000758652 -0.004794799 -0.000751618 0.003071007 0.001677754 -0.006768240 -0.002751393 0.004868068 0.000132008 0.002075047 0.001245495 0.001791667 -0.002268393 0.000524985 -0.009966056 -0.003180569 -0.003737377 -0.001778116 -0.004538851 0.001665878 -0.001121548 -0.004154712 -0.004537036 -0.001706284 0.003379060 0.003381688 -0.000890855 0.002607484 0.002045743 0.002476429 -0.002490660 -0.001559520 -0.004017454 0.001956588 0.001780079 -0.004046416 -0.003850202 -0.007056727 0.006325683 0.002868003 0.007304052 -0.009434880 0.003247866 -0.000617513 0.012831254 0.000166213 0.001694533 0.001180218 0.000777101 0.000702021 -0.000919319 0.000494198 -0.000969667 -0.000139285 0.000527578 0.001141659 0.000023817 -0.001056938 -0.001014638 -0.000559606 -0.001405915 0.000513865 -0.000341801 -0.000032560 0.000483710 0.001231944 0.000806507 0.000830962 0.000125980 0.001201703 0.001353630 -0.000941127 -0.002767142 0.000132358 0.000399613 -0.000466409 -0.002287728 0.000705837 -0.000736587 -0.000424432 -0.001340208 0.000414502 0.000681509 -0.001301994 0.001178946 -0.001413860 0.002209928 -0.000967199 0.000371268 0.002393446 -0.000773793 -0.001660493 -0.000671321 -0.001258535 -0.001646746 -0.000277969 -0.001242175 0.001849686 -0.001143218 0.001549435 -0.000126910 -0.002179055 0.014965441 0.004241450 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1053.28526443435 -1053.28526522895 -0.000000794609 -1053.28526522123 0.000000007728 -1053.28526524050 -0.000000019279 -1053.28526524071 -0.000000000210 -1053.28526524087 -0.000000000160 -1053.28526524088 -0.000000000008 -1053.28526524076 0.000000000121 -1053.28526524 8 1.048921133287e+03 -6.501259850661e+03 2.377635867036e+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) PT223726.200S Wed May 4 08:14:48 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 -0.069568 0.040880 0.104673 -0.322510 -0.145025 0.566280 -0.579359 0.237532 -0.086827 -0.034003 -0.186501 0.264323 -0.462010 -0.325771 -0.389750 -0.113678 -0.276207 -0.580704 -0.319646 -0.221793 0.054248 -0.244653 -0.259217 0.226789 0.191782 0.155002 0.160366 0.166164 0.167260 0.186010 0.149455 0.164099 0.181131 0.176989 0.158534 0.155424 0.192302 0.187787 0.189366 0.187714 0.176438 0.176676 -0.00000 -19.19014 -19.18530 -19.15786 -19.12974 -14.39237 -10.32498 -10.24009 -10.23378 -10.22994 -10.22058 -10.21559 -10.20055 -10.19529 -10.18420 -10.18084 -10.18034 -10.18026 -10.17985 -10.17284 -10.17103 -10.17061 -10.16657 -10.15812 -1.12867 -1.11841 -1.06848 -1.03846 -0.90885 -0.86888 -0.85736 -0.78840 -0.77517 -0.77012 -0.74942 -0.74442 -0.70363 -0.69716 -0.67887 -0.64285 -0.61750 -0.61356 -0.59556 -0.58230 -0.56761 -0.54536 -0.53368 -0.52267 -0.50346 -0.49772 -0.49172 -0.48827 -0.48288 -0.47609 -0.47058 -0.45799 -0.45107 -0.44437 -0.43514 -0.42634 -0.42413 -0.41666 -0.41523 -0.40752 -0.39726 -0.38751 -0.38525 -0.38266 -0.37563 -0.37251 -0.36696 -0.35863 -0.35594 -0.34928 -0.33091 -0.32692 -0.32255 -0.31063 -0.30279 -0.27599 -0.26351 -0.26034 -0.25129 -0.22658 -0.07306 -0.03117 -0.02475 -0.01174 -0.00347 0.00510 0.01523 0.01674 0.01977 0.02984 0.03426 0.03540 0.03596 0.04206 0.04667 0.04882 0.05237 0.05686 0.05734 0.06230 0.06670 0.06759 0.07727 0.07997 0.08164 0.08315 0.08742 0.09236 0.09510 0.10058 0.10455 0.10777 0.11098 0.11375 0.11769 0.11966 0.12650 0.12927 0.13125 0.13604 0.13925 0.14000 0.14160 0.14525 0.14707 0.15056 0.15588 0.15906 0.16192 0.16424 0.16646 0.16907 0.17152 0.17531 0.17680 0.18371 0.18554 0.18625 0.19064 0.19196 0.19452 0.19523 0.19938 0.20328 0.20564 0.20890 0.21087 0.21440 0.21641 0.21839 0.21991 0.22202 0.22310 0.22711 0.22853 0.23395 0.23508 0.24097 0.24217 0.24416 0.24949 0.25033 0.25326 0.25557 0.25715 0.26079 0.26528 0.27106 0.27323 0.27586 0.28003 0.28377 0.28920 0.29418 0.29489 0.29961 0.30049 0.30249 0.30312 0.30647 0.31246 0.31614 0.31936 0.32355 0.32897 0.33130 0.33841 0.34288 0.34531 0.34779 0.35084 0.35623 0.35731 0.36416 0.36608 0.36957 0.37598 0.37925 0.38049 0.38363 0.38843 0.39102 0.39504 0.40664 0.41735 0.42107 0.42599 0.43191 0.43255 0.44980 0.46211 0.47025 0.47472 0.48238 0.48457 0.49636 0.49969 0.51057 0.51540 0.52338 0.53125 0.53437 0.53936 0.54493 0.55317 0.55500 0.55933 0.56367 0.56867 0.57315 0.57895 0.58232 0.58358 0.58578 0.59414 0.60492 0.60796 0.61107 0.61440 0.62845 0.64042 0.64168 0.64746 0.65367 0.65689 0.66154 0.66985 0.68204 0.68230 0.68691 0.69482 0.69736 0.70068 0.70753 0.71082 0.71224 0.71689 0.71833 0.72363 0.72428 0.73185 0.73865 0.74699 0.75255 0.75576 0.75699 0.76337 0.76683 0.77321 0.77798 0.78544 0.79296 0.79401 0.80055 0.80522 0.80894 0.82439 0.82757 0.83378 0.84463 0.85206 0.85493 0.85815 0.86672 0.87202 0.88059 0.89128 0.90250 0.91325 0.91939 0.93478 0.94279 0.95047 0.95309 0.95532 0.96859 0.97740 0.98285 0.99536 1.00836 1.01522 1.02526 1.03061 1.03313 1.03895 1.04447 1.04847 1.05491 1.05917 1.06779 1.07905 1.09208 1.09440 1.11434 1.11648 1.12519 1.13116 1.14021 1.15052 1.15858 1.16555 1.17673 1.18251 1.20269 1.20693 1.21560 1.23089 1.24213 1.24680 1.26129 1.27744 1.29481 1.30864 1.31584 1.32266 1.34320 1.36513 1.37098 1.38997 1.40271 1.41158 1.41698 1.43039 1.43535 1.44709 1.45197 1.45879 1.47859 1.48813 1.49523 1.50188 1.51476 1.52462 1.52727 1.53626 1.54182 1.54587 1.55472 1.56125 1.56358 1.57042 1.57317 1.58014 1.58198 1.58370 1.59322 1.59686 1.60030 1.60444 1.61418 1.62519 1.63674 1.64099 1.65616 1.66276 1.66538 1.67306 1.67966 1.68967 1.69944 1.70542 1.71858 1.72167 1.73924 1.74179 1.75267 1.75751 1.76871 1.77299 1.77958 1.78200 1.78892 1.79893 1.80878 1.81228 1.82239 1.82525 1.83538 1.84017 1.84810 1.86699 1.87223 1.87526 1.88959 1.90084 1.90374 1.91624 1.92615 1.93384 1.94154 1.94634 1.95350 1.96103 1.96928 1.97457 1.97702 1.99105 1.99242 2.00146 2.00982 2.02820 2.02968 2.04036 2.05196 2.06418 2.07989 2.08269 2.10842 2.11144 2.12571 2.13996 2.14664 2.15881 2.16829 2.17172 2.18914 2.19804 2.21970 2.23904 2.24746 2.26413 2.28199 2.30170 2.31110 2.32958 2.33793 2.34622 2.39712 2.40926 2.41093 2.42058 2.43643 2.43926 2.44273 2.45595 2.46779 2.48772 2.49166 2.49820 2.50961 2.52420 2.53399 2.54177 2.56624 2.56820 2.57029 2.58838 2.59135 2.60873 2.62144 2.62737 2.63824 2.65083 2.65873 2.67118 2.67774 2.69079 2.70483 2.71313 2.72474 2.73164 2.73680 2.74722 2.75899 2.76478 2.77026 2.77576 2.78165 2.79414 2.80255 2.81305 2.81611 2.82233 2.83158 2.84175 2.84482 2.85019 2.86025 2.86892 2.87410 2.88199 2.88973 2.90397 2.91193 2.92282 2.93168 2.93949 2.95981 2.97378 2.99018 3.00911 3.01843 3.02530 3.03387 3.05192 3.06961 3.07971 3.09986 3.10739 3.12157 3.13796 3.14564 3.15924 3.17899 3.19175 3.20770 3.21760 3.23376 3.25465 3.25713 3.27613 3.30860 3.32047 3.36426 3.36993 3.38553 3.39765 3.41617 3.44087 3.44830 3.52456 3.54932 3.56200 3.59067 3.60042 3.61803 3.64219 3.67718 3.68982 3.77709 3.79156 3.79438 3.80965 3.82489 3.82633 3.86662 3.87298 3.89293 3.96510 4.01423 4.04096 4.04759 4.05793 4.07102 4.09247 4.10536 4.12705 4.16435 4.18307 4.22682 4.24540 4.29622 4.35257 4.37141 4.38853 4.71749 4.85275 4.85680 5.04387 5.10732 5.11002 5.20276 5.23063 5.42432 5.45870 5.47087 5.64679 5.80303 5.82241 5.89230 23.63200 23.65233 23.85158 23.88372 23.90870 23.92781 23.94247 23.95316 23.96702 23.98690 23.99807 24.01866 24.07793 24.09128 24.10111 24.10928 24.18742 24.19560 35.56970 49.90861 49.92539 49.98853 50.03872 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 -0.070017 0.053934 0.061058 -0.327932 -0.148523 0.756300 -0.667864 0.225035 -0.183433 -0.056497 -0.268876 0.373236 -0.358171 -0.308253 -0.332171 -0.089646 -0.279418 -0.597506 -0.298493 -0.309802 -0.039054 -0.251966 -0.250390 0.230280 0.191753 0.158564 0.163837 0.168585 0.170717 0.170298 0.149941 0.163841 0.181817 0.179917 0.161274 0.156795 0.194797 0.190590 0.193393 0.188640 0.176851 0.176562 -0.00000 3.74628729e-01 -1.82079014e+00 -3.11960154e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9522 -4.6280 -0.7929 4.7910 -120.4311 -133.8263 -123.9002 -2.8352 -11.1319 -6.3210 5.6214 -7.7737 2.1523 -2.8352 -11.1319 -6.3210 21.8462 -64.7815 18.0454 19.9778 42.4424 15.8255 31.9903 2.0054 -34.7397 -22.8475 -4191.9880 -2509.9266 -1384.9996 128.1189 -210.5670 -28.9352 -90.5794 -90.7068 -5.1771 -1013.9252 -927.1805 -670.9417 -100.2587 -37.6782 -8.9594 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1053.2852652 5.749E-9 3.416E-6 -1.087481,-4.1959483,5.2834293,2.526263,-0.069815,-9.5918111 C01 [X(C18H19N1O4)] -1.004098 -1.4447851 -0.6762587 -0.000003020 0.000002876 -0.000004600 -0.000002840 0.000008454 0.000013011 -0.000004230 -0.000011029 0.000009079 -0.000001174 0.000000792 0.000002709 0.000006679 0.000006134 -0.000010693 -0.000001743 0.000003919 0.000003079 0.000002183 -0.000003317 -0.000003778 0.000000451 -0.000005252 -0.000002015 0.000004418 0.000001412 0.000001675 -0.000001199 -0.000001249 -0.000001113 0.000004152 0.000000199 0.000003624 -0.000000643 0.000001390 -0.000002865 0.000001815 0.000000510 0.000006175 -0.000002500 0.000003940 0.000000666 0.000000753 -0.000005835 -0.000000541 0.000001949 0.000002514 0.000002886 -0.000001820 0.000000117 0.000000639 0.000001272 0.000000166 0.000000917 0.000001642 0.000003956 -0.000001158 -0.000003185 -0.000000393 -0.000000085 0.000000115 -0.000007627 -0.000013363 -0.000000938 -0.000004622 0.000002759 0.000001268 -0.000000717 -0.000006949 0.000002381 -0.000000356 -0.000001154 -0.000000303 -0.000000142 -0.000001511 -0.000000767 -0.000000347 -0.000001244 -0.000000776 -0.000001457 0.000000851 0.000001378 -0.000001359 0.000001321 0.000000705 0.000000007 0.000002402 -0.000000777 0.000001780 -0.000001578 -0.000001530 0.000001790 -0.000000656 -0.000001573 0.000000421 -0.000001153 0.000000237 0.000000249 -0.000000341 -0.000000561 0.000001372 -0.000002361 -0.000001065 0.000001790 -0.000000462 -0.000001914 0.000002273 -0.000000473 -0.000002510 0.000002917 0.000000607 -0.000001569 0.000000390 0.000000909 -0.000000957 0.000001392 0.000001640 0.000002802 -0.000002340 0.000000708 0.000002031 -0.000003283 0.000001646 0.000001363 -0.000001436 0.000000790 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:1.273,-.9754,.4079;-.3275,1.7766,-.7671;-1.0004,-.2066,3.2631;.3695,2.9506,1.0239;-.467,.8559,2.5729;-1.1561,-1.4783,.3888;.2441,-1.919,.7578;-1.6187,-.1805,.6567;-2.0265,-2.3906,-.2126;1.6044,-.7726,-.9122;-2.9212,.1859,.3045;2.6213,.1782,-1.128;-.7626,.838,1.3246;-3.3313,-2.0312,-.5438;-3.7795,-.7363,-.2892;.9992,-1.4314,-1.983;2.9913,.4538,-2.4435;3.2705,.875,.0372;1.3934,-1.1334,-3.2901;2.3861,-.1884,-3.527;-.1801,1.9781,.5414;.2572,2.7659,-1.6508;-.5951,-.1625,4.6457;.3311,-2.006,1.8421;.4639,-2.8951,.3177;-1.6695,-3.3911,-.433;-3.2606,1.1962,.5045;-3.9893,-2.7553,-1.0103;-4.7889,-.4428,-.5529;.2204,-2.162,-1.8189;3.7681,1.1909,-2.6196;4.0236,1.5847,-.3094;2.5366,1.4185,.6377;3.7561,.1574,.7061;.9133,-1.6453,-4.1166;2.6898,.0492,-4.5401;1.322,2.8667,-1.4438;-.2483,3.7233,-1.5198;.0981,2.3798,-2.6542;-1.0744,-1.0247,5.1075;-.9438,.7595,5.1155;.4907,-.2477,4.725; Gaussian 16 GINC-CIBELES2-326 APULGAR Optimization kresoxim_methyl CONF5 water 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:1.273,-.9754,.4079;-.3275,1.7766,-.7671;-1.0004,-.2066,3.2631;.3695,2.9506,1.0239;-.467,.8559,2.5729;-1.1561,-1.4783,.3888;.2441,-1.919,.7578;-1.6187,-.1805,.6567;-2.0265,-2.3906,-.2126;1.6044,-.7726,-.9122;-2.9212,.1859,.3045;2.6213,.1782,-1.128;-.7626,.838,1.3245;-3.3313,-2.0312,-.5438;-3.7795,-.7363,-.2892;.9992,-1.4314,-1.983;2.9913,.4538,-2.4434;3.2705,.875,.0372;1.3934,-1.1334,-3.2901;2.3861,-.1884,-3.527;-.1801,1.9781,.5414;.2572,2.7659,-1.6508;-.5951,-.1625,4.6457;.3311,-2.006,1.8421;.4639,-2.8951,.3177;-1.6695,-3.3911,-.433;-3.2606,1.1962,.5045;-3.9893,-2.7553,-1.0103;-4.7889,-.4428,-.5529;.2204,-2.162,-1.8189;3.7681,1.1909,-2.6196;4.0236,1.5847,-.3094;2.5366,1.4185,.6377;3.7561,.1574,.7061;.9133,-1.6453,-4.1166;2.6898,.0492,-4.5401;1.322,2.8667,-1.4438;-.2483,3.7233,-1.5198;.0981,2.3798,-2.6542;-1.0744,-1.0247,5.1075;-.9438,.7595,5.1155;.4907,-.2477,4.725; Optimization kresoxim_methyl CONF5 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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/water/CONF5/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 1.4392 1.376 1.3321 1.4497 1.3747 1.4415 1.2168 1.283 1.5136 1.4036 1.397 1.0913 1.093 1.3981 1.4887 1.3933 1.0849 1.4088 1.3953 1.3927 1.0843 1.394 1.5049 1.5008 1.3937 1.084 1.0838 1.3974 1.0803 1.3975 1.0852 1.0914 1.0929 1.0947 1.3909 1.0843 1.0839 1.0894 1.0905 1.0868 1.0892 1.092 1.092 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 42 120.1343 116.8053 110.414 112.8515 121.8444 119.4173 118.7273 114.275 103.7001 110.1135 109.825 110.3554 108.2365 120.0865 121.9145 117.9971 121.1535 118.9945 119.8484 114.8512 124.2053 120.9426 120.5285 119.2937 120.1766 118.0094 120.3486 121.64 125.3471 114.0615 120.5844 119.8287 119.895 120.2711 119.6617 119.8917 120.4463 119.6555 121.0252 119.3155 121.7255 118.5214 119.7526 110.6649 111.4712 111.1601 108.3259 108.3142 106.7495 120.3678 119.1685 120.4633 119.2927 120.1716 120.5358 124.0822 110.7754 125.1361 109.9672 109.8093 105.1492 110.4244 110.576 110.7911 104.9887 110.408 110.294 110.2093 110.1849 110.6201 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -70.7182 169.7518 54.1383 179.7675 0.121 2.4731 -176.6544 56.515 -65.1879 175.5771 177.8254 179.1297 60.3671 -62.1945 1.6479 -179.319 -45.6686 70.3567 -170.3968 135.5593 -108.4154 10.8311 -179.7578 -0.2663 -0.9775 178.5141 178.7513 -1.9463 -0.0593 179.2431 1.2845 -179.1265 -178.2267 1.3623 -74.6588 106.3668 104.843 -74.1314 0.8029 179.9773 -178.4936 0.6808 -178.7987 0.6947 0.8604 -179.6461 178.8015 -0.481 -0.8245 179.893 -0.5352 179.6485 179.8795 0.0632 -0.2633 179.497 -179.7499 0.0105 -179.2516 -58.6242 60.3434 0.223 120.8505 -120.1819 169.2459 -9.8704 -11.6702 169.2135 -0.5023 179.313 -179.6735 0.1417 0.1752 -179.5999 179.47 -0.3051 -0.3648 179.6681 179.8777 -0.0894 0.4107 -179.6223 -179.8171 0.1499 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00096 0.00159 0.00270 0.00351 0.00379 0.00605 0.01084 0.01520 0.01617 0.01709 0.01712 0.01752 0.01778 0.01843 0.01946 0.02143 0.02230 0.02259 0.02390 0.02404 0.02500 0.02612 0.02728 0.02744 0.02804 0.02863 0.03155 0.04274 0.05098 0.05607 0.05679 0.05774 0.06172 0.08068 0.08197 0.08239 0.08267 0.08446 0.09828 0.10425 0.10806 0.10860 0.11554 0.11791 0.12063 0.12136 0.12198 0.12313 0.12415 0.12540 0.12760 0.14227 0.14595 0.15223 0.16769 0.17732 0.17799 0.18405 0.18624 0.18633 0.18686 0.18734 0.18881 0.19113 0.19227 0.19242 0.19739 0.20047 0.21864 0.22076 0.22590 0.23365 0.23948 0.26180 0.27625 0.28324 0.28490 0.29073 0.30793 0.31716 0.32578 0.32958 0.33070 0.33256 0.33463 0.33583 0.33872 0.34113 0.34299 0.34446 0.34539 0.34729 0.34864 0.35435 0.35541 0.35619 0.35665 0.35698 0.35733 0.35740 0.35880 0.36184 0.36239 0.38681 0.39925 0.40315 0.41292 0.42836 0.45362 0.45849 0.45927 0.46161 0.46497 0.47342 0.49951 0.50071 0.58211 0.75312 0.79429 0.94280 Angle between quadratic step and forces= 79.45 degrees. 1 2 0.00135384 0.00000055 0.00000021 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 2.71974 2.60036 2.51726 2.73946 2.59778 2.72402 2.29934 2.42450 2.86035 2.65239 2.63987 2.06227 2.06554 2.64204 2.81332 2.63304 2.05021 2.66223 2.63673 2.63188 2.04910 2.63431 2.84386 2.83618 2.63373 2.04840 2.04806 2.64079 2.04147 2.64081 2.05075 2.06239 2.06536 2.06860 2.62839 2.04904 2.04833 2.05875 2.06084 2.05372 2.05835 2.06352 2.06353 2.09674 2.03864 1.92709 1.96963 2.12659 2.08422 2.07218 1.99447 1.80991 1.92184 1.91681 1.92606 1.88908 2.09591 2.12781 2.05944 2.11453 2.07685 2.09175 2.00453 2.16779 2.11085 2.10362 2.08207 2.09748 2.05965 2.10048 2.12302 2.18772 1.99075 2.10459 2.09141 2.09256 2.09913 2.08849 2.09251 2.10218 2.08838 2.11229 2.08245 2.12451 2.06859 2.09008 1.93147 1.94554 1.94011 1.89064 1.89044 1.86313 2.10081 2.07988 2.10248 2.08205 2.09739 2.10375 2.16564 1.93339 2.18404 1.91929 1.91653 1.83520 1.92727 1.92992 1.93367 1.83240 1.92698 1.92499 1.92352 1.92309 1.93069 -1.23427 2.96273 0.94489 3.13753 0.00211 0.04316 -3.08320 0.98637 -1.13774 3.06440 3.10364 3.12640 1.05361 -1.08550 0.02876 -3.12971 -0.79707 1.22796 -2.97398 2.36596 -1.89221 0.18904 -3.13737 -0.00465 -0.01706 3.11566 3.11980 -0.03397 -0.00103 3.12838 0.02242 -3.12635 -3.11064 0.02378 -1.30304 1.85645 1.82986 -1.29384 0.01401 3.14120 -3.11530 0.01188 -3.12063 0.01213 0.01502 -3.13542 3.12067 -0.00840 -0.01439 3.13973 -0.00934 3.13546 3.13949 0.00110 -0.00460 3.13281 -3.13723 0.00018 -3.12853 -1.02319 1.05319 0.00389 2.10924 -2.09757 2.95390 -0.17227 -0.20368 2.95333 -0.00877 3.12960 -3.13589 0.00247 0.00306 -3.13461 3.13234 -0.00533 -0.00637 3.13580 3.13946 -0.00156 0.00717 -3.13500 -3.13840 0.00262 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00002 -0.00004 -0.00002 0.00006 -0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00002 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00003 0.00005 -0.00003 -0.00002 0.00008 -0.00008 0.00000 0.00005 -0.00001 0.00001 -0.00004 -0.00002 -0.00000 -0.00001 0.00004 -0.00004 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00002 -0.00003 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00000 -0.00000 0.00000 -0.00001 -0.00003 0.00001 0.00000 0.00001 0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00049 -0.00046 -0.00046 0.00081 0.00092 0.00018 0.00018 -0.00070 -0.00070 -0.00069 0.00023 0.00026 0.00027 0.00026 0.00007 0.00008 0.00079 0.00079 0.00075 0.00085 0.00084 0.00081 0.00008 0.00014 0.00003 0.00009 -0.00008 -0.00007 -0.00003 -0.00002 -0.00001 0.00002 -0.00007 -0.00004 -0.00025 -0.00026 -0.00019 -0.00020 0.00001 0.00002 0.00001 0.00001 -0.00004 -0.00007 -0.00014 -0.00018 -0.00001 0.00007 0.00011 0.00019 -0.00001 0.00000 -0.00004 -0.00002 0.00007 0.00005 0.00010 0.00008 0.00004 0.00002 0.00003 0.00001 -0.00002 -0.00001 0.00035 0.00035 0.00035 0.00036 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00007 -0.00009 0.00004 -0.00000 0.00006 0.00002 -0.00008 -0.00003 -0.00006 -0.00002 -0.00004 -0.00002 -0.00004 -0.00002 0.00006 -0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00002 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00003 0.00005 -0.00003 -0.00002 0.00008 -0.00008 0.00000 0.00005 -0.00001 0.00001 -0.00004 -0.00002 -0.00000 -0.00001 0.00004 -0.00004 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00002 -0.00003 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00000 -0.00000 0.00000 -0.00001 -0.00003 0.00001 0.00000 0.00001 0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00049 -0.00046 -0.00046 0.00081 0.00092 0.00018 0.00018 -0.00070 -0.00070 -0.00069 0.00023 0.00026 0.00027 0.00026 0.00007 0.00008 0.00079 0.00079 0.00075 0.00085 0.00084 0.00081 0.00008 0.00014 0.00003 0.00009 -0.00008 -0.00007 -0.00003 -0.00002 -0.00001 0.00002 -0.00007 -0.00004 -0.00025 -0.00026 -0.00019 -0.00020 0.00001 0.00002 0.00001 0.00001 -0.00004 -0.00007 -0.00014 -0.00018 -0.00001 0.00007 0.00011 0.00019 -0.00001 0.00000 -0.00004 -0.00002 0.00007 0.00005 0.00010 0.00008 0.00004 0.00002 0.00003 0.00001 -0.00002 -0.00001 0.00035 0.00035 0.00035 0.00036 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00007 -0.00009 0.00004 -0.00000 0.00006 0.00002 -0.00008 -0.00003 -0.00006 -0.00002 2.71970 2.60034 2.51722 2.73944 2.59783 2.72399 2.29935 2.42448 2.86036 2.65238 2.63987 2.06228 2.06554 2.64204 2.81333 2.63304 2.05021 2.66222 2.63671 2.63188 2.04910 2.63430 2.84386 2.83619 2.63372 2.04840 2.04805 2.64079 2.04147 2.64081 2.05075 2.06239 2.06537 2.06859 2.62839 2.04904 2.04833 2.05874 2.06084 2.05372 2.05835 2.06352 2.06353 2.09677 2.03869 1.92706 1.96961 2.12666 2.08415 2.07218 1.99452 1.80990 1.92186 1.91677 1.92605 1.88908 2.09590 2.12785 2.05940 2.11453 2.07686 2.09173 2.00452 2.16779 2.11086 2.10363 2.08207 2.09746 2.05965 2.10047 2.12304 2.18773 1.99077 2.10456 2.09140 2.09255 2.09914 2.08848 2.09250 2.10220 2.08838 2.11228 2.08246 2.12451 2.06859 2.09008 1.93145 1.94551 1.94012 1.89065 1.89045 1.86315 2.10081 2.07988 2.10248 2.08205 2.09739 2.10375 2.16566 1.93338 2.18404 1.91932 1.91652 1.83520 1.92727 1.92991 1.93366 1.83241 1.92699 1.92501 1.92350 1.92308 1.93067 -1.23475 2.96227 0.94443 3.13835 0.00303 0.04334 -3.08302 0.98568 -1.13845 3.06371 3.10387 3.12666 1.05387 -1.08524 0.02883 -3.12963 -0.79627 1.22875 -2.97323 2.36680 -1.89136 0.18984 -3.13729 -0.00450 -0.01703 3.11575 3.11972 -0.03404 -0.00106 3.12836 0.02241 -3.12633 -3.11071 0.02373 -1.30329 1.85619 1.82967 -1.29403 0.01403 3.14121 -3.11529 0.01189 -3.12066 0.01206 0.01487 -3.13559 3.12066 -0.00833 -0.01428 3.13991 -0.00935 3.13546 3.13945 0.00108 -0.00453 3.13286 -3.13712 0.00027 -3.12849 -1.02317 1.05322 0.00390 2.10922 -2.09758 2.95425 -0.17192 -0.20333 2.95369 -0.00876 3.12959 -3.13589 0.00246 0.00306 -3.13462 3.13227 -0.00541 -0.00633 3.13580 3.13952 -0.00154 0.00709 -3.13504 -3.13847 0.00259 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.005413 0.001354 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.773725e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 643 A 620 A 620 980 643 83 83 2021.4523388862 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 -0.0493842391 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.393464 0.000000 3.729853 4.541830 0.000000 4.075443 2.251996 4.105912 0.000000 3.326957 3.467370 1.374686 2.736230 0.000000 2.480655 3.552070 3.146909 4.727138 3.270109 0.000000 1.439224 4.038549 3.279950 4.878507 3.391268 1.513634 0.000000 3.009256 2.743114 2.678872 3.727131 2.464233 1.403587 2.550097 0.000000 3.643337 4.534241 4.231233 5.983102 4.553099 1.396959 2.513904 2.409645 0.000000 1.376049 3.201871 4.953647 4.374454 4.369076 3.132241 2.439950 3.633243 4.036105 0.000000 4.353179 3.225779 3.549187 4.357663 3.408441 2.427396 3.828265 1.398106 2.776023 4.783290 0.000000 2.346831 3.373560 5.704989 4.169878 4.867642 4.394709 3.688541 4.614288 5.388689 1.408791 5.724616 0.000000 2.876154 2.333501 2.214875 2.415579 1.282989 2.528980 2.989317 1.488744 3.792628 3.633157 2.474917 4.230994 0.000000 4.818660 4.855103 4.822268 6.400880 5.123760 2.430397 3.806626 2.792668 1.393347 5.106928 2.409003 6.376211 4.280311 0.000000 5.105926 4.296426 4.541243 5.703618 4.658262 2.809365 4.322599 2.423348 2.411574 5.419929 1.392732 6.519975 3.766220 1.393707 0.000000 2.449298 3.678309 5.746309 5.351606 5.304496 3.205133 2.884390 3.922501 3.634359 1.395298 4.818445 2.439872 4.381083 4.602621 5.117390 0.000000 3.622898 3.946482 6.995353 5.013024 6.106200 5.381078 4.839974 5.591580 6.184271 2.402603 6.525380 1.394014 5.332673 7.054054 7.204239 2.781143 0.000000 2.747960 3.795439 5.460466 3.701026 4.516521 5.025547 4.181428 5.040041 6.227654 2.528207 6.235602 1.504905 4.233705 7.236483 7.239119 3.815680 2.531602 0.000000 3.703325 4.218507 7.038072 6.028130 6.464821 4.489292 4.280619 5.055542 4.769385 2.414379 5.768691 2.811163 5.461713 5.538202 5.993524 1.397446 2.406127 4.316035 0.000000 4.164347 4.340803 7.587814 5.884820 6.814709 5.435531 5.093399 5.791574 5.941842 2.791009 6.556528 2.438228 5.874170 6.707058 6.985583 2.419232 1.397457 3.823184 1.390887 0.000000 3.294324 1.332076 3.585187 1.216760 2.338536 3.594828 3.926157 2.596654 4.802411 3.586647 3.283531 3.724885 1.500842 5.213653 4.584063 4.403195 4.614196 3.657549 5.180575 5.275563 0.000000 4.389433 1.449660 5.879096 2.683419 4.691736 4.916362 5.267826 4.186266 5.820001 3.857662 4.536670 3.543828 3.689113 6.092181 5.514884 4.275283 3.667341 3.937629 4.379829 4.096392 2.370147 0.000000 4.702098 5.755860 1.441487 4.872291 2.313008 4.490806 4.348070 4.118316 5.533254 6.008345 4.937454 6.617924 3.472620 6.157080 5.901153 6.934797 7.968573 6.103836 8.238592 8.699526 4.647556 6.996279 0.000000 2.001573 4.642182 2.651415 5.023805 3.059641 2.145340 1.091308 2.922257 3.150919 3.275470 4.212641 4.340175 3.090686 4.371106 4.801268 3.925308 5.611905 4.494139 5.313197 6.029465 4.222130 5.914123 3.480848 0.000000 2.085192 4.860868 4.248304 5.888969 4.474690 2.153322 1.093035 3.438214 2.595689 2.705216 4.577297 4.023598 4.056385 3.986461 4.799499 2.778837 5.022643 4.708401 4.121132 5.079636 4.920697 5.997035 5.226923 1.769817 0.000000 3.898852 5.349616 4.924427 6.818905 5.340282 2.144261 2.692050 3.390882 1.084925 4.219572 3.860807 5.624431 4.668729 2.150167 3.394237 3.655834 6.367836 6.544035 4.758410 6.023201 5.656570 6.565385 6.113237 3.331284 2.315376 0.000000 5.027708 3.249076 3.832212 4.065062 3.492557 3.405136 4.695918 2.148030 3.860323 5.436068 1.084339 6.188513 2.653410 3.394071 2.152613 5.589004 6.951789 6.555593 6.440941 7.074968 3.178355 4.414043 5.108871 4.994331 5.535798 4.945064 0.000000 5.733281 5.831508 5.804400 7.462854 6.187611 3.408100 4.663403 3.876608 2.149871 5.935480 3.394189 7.233201 5.364238 1.083966 2.154182 5.252019 7.815477 8.184161 6.066474 7.319086 6.270828 6.994769 7.087578 5.231040 4.649048 2.473609 4.294195 0.000000 6.160611 4.987562 5.382377 6.372593 5.489604 3.893128 5.406380 3.403226 3.397194 6.411891 2.149132 7.458408 4.623457 2.155881 1.083785 6.043568 8.056703 8.187704 6.796411 7.771209 5.319710 6.079816 6.685221 5.864694 5.862068 4.293934 2.477912 2.489314 0.000000 2.733928 4.113289 5.580429 5.851674 5.372936 2.690067 2.588260 3.665713 2.771465 2.160491 4.459967 3.423108 4.455081 3.775989 4.513547 1.080301 3.861362 4.687320 2.144346 3.391547 4.782469 4.930848 6.815767 3.666074 2.271959 2.646470 5.365891 4.327571 5.445400 0.000000 4.481528 4.533061 7.700514 5.284122 6.708985 6.357898 5.787633 6.452319 7.224756 3.384127 7.369278 2.136735 6.017301 8.067968 8.130835 3.866348 1.085209 2.721436 3.389839 2.153078 5.118565 3.968028 8.582161 6.476104 6.020033 7.439366 7.691644 8.850959 8.953345 4.946568 0.000000 3.825532 4.379366 6.419699 4.122656 5.385606 6.057983 5.263030 5.990447 7.239871 3.431200 7.110825 2.148266 5.112274 8.199062 8.141027 4.587504 2.626558 1.091370 4.815701 4.022271 4.306983 4.169036 6.995559 5.581798 5.756176 7.562163 7.339806 9.139699 9.046056 5.548016 2.357454 0.000000 2.716721 3.210117 4.695180 2.681980 3.617134 4.699990 4.050836 4.452445 6.004506 2.841190 5.605177 2.159477 3.419612 6.908614 6.737650 4.165784 3.260476 1.092941 4.821510 4.466503 2.775446 3.499773 5.326488 4.247612 4.796474 6.478502 5.802975 7.919882 7.651507 4.921341 3.489718 1.770789 0.000000 2.745549 4.633385 5.412488 4.401418 4.669852 5.187079 4.080175 5.385654 6.385451 2.848465 6.689403 2.156922 4.611324 7.522174 7.653402 4.166078 3.254644 1.094654 4.818554 4.462748 4.340055 4.960048 5.878351 4.207233 4.506333 6.582306 7.095997 8.451079 8.658093 4.925047 3.482690 1.772048 1.755664 0.000000 4.587944 4.946601 7.758399 6.916872 7.274018 4.960776 4.927741 5.598332 4.943538 3.392292 6.132112 3.895423 6.211445 5.561543 6.123517 2.146062 3.394742 5.400260 1.084305 2.153950 6.001849 5.096022 9.014023 5.997998 4.628911 4.825781 6.844687 5.909040 6.830937 2.454859 4.293625 5.882399 5.884381 5.881368 0.000000 5.247767 5.130616 8.635522 6.690221 7.823699 6.435671 6.158106 6.754405 6.849957 3.874899 7.414237 3.415163 6.850886 7.520092 7.780611 3.404258 2.156476 4.687272 2.154402 1.083931 6.146378 4.652448 9.757724 7.107704 6.100903 6.907085 7.884741 8.058213 8.489440 4.288521 2.480779 4.694198 5.357915 5.354565 2.491335 0.000000 4.265243 2.089743 6.082200 2.646445 4.835025 5.327112 5.376939 4.727054 6.353456 3.688724 5.314826 3.002648 4.015553 6.815586 6.351347 4.343763 3.099634 3.155411 4.406215 3.847831 2.643242 1.089444 7.066298 5.959996 6.085796 7.009354 5.252246 7.746274 7.006395 5.161514 3.189640 3.198290 2.811536 4.229326 5.260160 4.404043 0.000000 5.301655 2.088619 6.235818 2.729242 5.001972 5.614570 6.104550 4.674899 6.499986 4.900485 4.794291 4.577765 4.084064 6.600880 5.819930 5.323674 4.694423 4.787348 5.423741 5.125488 2.701595 1.090548 7.296063 6.668026 6.905540 7.335949 4.422405 7.498499 6.237662 5.911463 4.873749 4.928276 4.209766 5.805649 6.075768 5.590428 1.790364 0.000000 4.691883 2.026339 6.550580 3.731957 5.473928 5.071251 5.490240 4.523739 5.764634 3.904011 4.762605 3.680112 4.352942 5.972523 5.508018 3.973377 3.482075 4.424067 3.798043 3.548651 3.232700 1.086781 7.760915 6.285389 6.065493 6.431310 4.760065 6.765975 6.022030 4.619543 3.857923 4.641179 4.207961 5.441718 4.359475 3.962964 1.788912 1.792144 0.000000 5.253470 6.550989 2.019025 5.879069 3.213963 4.741107 4.632297 4.562712 5.574542 6.593628 5.286276 7.347548 4.228151 6.167883 6.043588 7.398632 8.702449 6.942207 8.753386 9.339657 5.537665 7.862320 1.089232 3.687931 5.367230 6.053969 5.558675 6.994150 6.795247 7.137586 9.384372 7.882975 6.244050 6.640992 9.456222 10.411392 7.987751 8.194269 8.556180 0.000000 5.485054 6.001594 2.089983 4.823573 2.588712 5.233996 5.251248 4.606564 6.283684 6.721151 5.233097 7.213133 3.796099 6.746544 6.284132 7.678797 8.527382 6.600158 8.927519 9.310223 4.794866 7.158986 1.091967 4.470827 6.193327 6.967095 5.178793 7.691217 6.954236 7.614273 9.067500 7.401709 5.709507 6.472535 9.719285 10.341036 7.252442 7.300314 8.004916 1.789016 0.000000 4.447339 5.910136 2.088583 4.893032 2.601244 4.798801 4.311914 4.583119 5.942042 5.770043 5.600846 6.243245 3.783146 6.748912 6.604196 6.830539 7.624389 5.564387 8.114251 8.467077 4.786067 7.055969 1.091973 3.380477 5.141385 6.414979 5.828295 7.697484 7.467781 6.823491 8.170282 6.417462 4.864985 5.194010 8.961344 9.527041 6.960130 7.437159 7.842792 1.788756 1.795731 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:-.4856,.2289,-1.5671;-.5395,.5032,1.8149;3.0353,1.2532,-.8845;.1261,2.6486,1.6548;2.0517,1.796,-.0922;1.233,-1.3173,-.6674;.5824,-.6841,-1.8786;1.5941,-.5618,.4591;1.5076,-2.6869,-.6735;-1.6816,-.2471,-1.0808;2.1978,-1.1838,1.556;-2.6463,.743,-.809;1.3645,.9075,.5279;2.1289,-3.3024,.4113;2.4709,-2.5493,1.5331;-1.9546,-1.5964,-.8533;-3.874,.3355,-.2893;-2.3405,2.1937,-1.0667;-3.1956,-1.9726,-.3326;-4.158,-1.0107,-.0444;.2717,1.4702,1.389;-1.6885,.9116,2.5988;3.7398,2.2918,-1.5937;1.3081,-.0627,-2.406;.2284,-1.4558,-2.567;1.2191,-3.2773,-1.5368;2.4585,-.5903,2.4253;2.332,-4.3668,.385;2.9443,-3.0199,2.3869;-1.2164,-2.3568,-1.0629;-4.6202,1.0921,-.0691;-3.1892,2.8214,-.7896;-1.4677,2.5256,-.4987;-2.1142,2.3682,-2.1234;-3.3969,-3.0227,-.1529;-5.1193,-1.2989,.3653;-2.2859,1.629,2.0372;-1.3565,1.348,3.5414;-2.2521,-.001,2.7735;4.4997,1.7706,-2.1746;4.2101,2.9818,-.8901;3.0579,2.826,-2.2586; 0.3571076 0.2380142 0.2016117 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= 1.14D-06 NBF= 620 NBsUse= 616 1.00D-06 EigRej= 9.23D-07 NBFU= 616 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= 640 640 640 640 640 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1053.28526524067 -1053.28526524 1 1.048921132218e+03 -6.501259847616e+03 2.377635865060e+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= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 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= 2.86D+02 6.42D+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= 5.54D+01 1.17D+00. 126 vectors produced by pass 2 Test12= 4.42D-14 1.00D-09 XBig12= 4.13D-01 4.10D-02. 126 vectors produced by pass 3 Test12= 4.42D-14 1.00D-09 XBig12= 2.74D-03 3.52D-03. 126 vectors produced by pass 4 Test12= 4.42D-14 1.00D-09 XBig12= 6.81D-06 1.65D-04. 113 vectors produced by pass 5 Test12= 4.42D-14 1.00D-09 XBig12= 1.11D-08 6.38D-06. 48 vectors produced by pass 6 Test12= 4.42D-14 1.00D-09 XBig12= 1.55D-11 2.59D-07. 3 vectors produced by pass 7 Test12= 4.42D-14 1.00D-09 XBig12= 2.20D-14 1.36D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 794 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 343.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 345.419 0.400 383.821 -32.018 -13.811 301.261 347.323 1.359 403.914 -31.548 -12.363 315.702 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT120838.600S Wed May 4 09:38:48 2022 -19.19014 -19.18530 -19.15786 -19.12974 -14.39237 -10.32498 -10.24009 -10.23378 -10.22994 -10.22058 -10.21559 -10.20055 -10.19529 -10.18420 -10.18084 -10.18034 -10.18026 -10.17985 -10.17284 -10.17103 -10.17061 -10.16657 -10.15812 -1.12867 -1.11841 -1.06848 -1.03846 -0.90885 -0.86888 -0.85736 -0.78840 -0.77517 -0.77012 -0.74942 -0.74442 -0.70363 -0.69716 -0.67887 -0.64285 -0.61750 -0.61356 -0.59556 -0.58230 -0.56761 -0.54536 -0.53368 -0.52267 -0.50346 -0.49772 -0.49172 -0.48827 -0.48288 -0.47609 -0.47058 -0.45799 -0.45107 -0.44437 -0.43514 -0.42634 -0.42413 -0.41666 -0.41523 -0.40752 -0.39726 -0.38751 -0.38525 -0.38266 -0.37563 -0.37251 -0.36696 -0.35863 -0.35594 -0.34928 -0.33091 -0.32692 -0.32255 -0.31063 -0.30279 -0.27599 -0.26351 -0.26034 -0.25129 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2.44273 2.45595 2.46779 2.48772 2.49166 2.49820 2.50961 2.52420 2.53399 2.54177 2.56624 2.56820 2.57029 2.58838 2.59135 2.60873 2.62144 2.62737 2.63824 2.65083 2.65873 2.67118 2.67774 2.69079 2.70483 2.71313 2.72474 2.73164 2.73680 2.74722 2.75899 2.76478 2.77026 2.77576 2.78165 2.79414 2.80255 2.81305 2.81611 2.82233 2.83158 2.84175 2.84482 2.85019 2.86025 2.86892 2.87410 2.88199 2.88973 2.90397 2.91193 2.92282 2.93168 2.93949 2.95981 2.97378 2.99018 3.00911 3.01843 3.02530 3.03387 3.05192 3.06961 3.07971 3.09986 3.10739 3.12157 3.13796 3.14564 3.15924 3.17899 3.19175 3.20770 3.21760 3.23376 3.25465 3.25713 3.27613 3.30860 3.32047 3.36426 3.36993 3.38553 3.39765 3.41617 3.44087 3.44830 3.52456 3.54932 3.56200 3.59067 3.60042 3.61803 3.64219 3.67718 3.68982 3.77709 3.79156 3.79438 3.80965 3.82489 3.82633 3.86662 3.87298 3.89293 3.96510 4.01423 4.04096 4.04759 4.05793 4.07102 4.09247 4.10536 4.12705 4.16435 4.18307 4.22682 4.24540 4.29622 4.35257 4.37141 4.38853 4.71749 4.85275 4.85680 5.04387 5.10732 5.11002 5.20276 5.23063 5.42432 5.45870 5.47087 5.64679 5.80303 5.82241 5.89230 23.63200 23.65233 23.85158 23.88372 23.90870 23.92781 23.94247 23.95316 23.96702 23.98690 23.99807 24.01866 24.07793 24.09128 24.10111 24.10928 24.18742 24.19560 35.56970 49.90861 49.92539 49.98853 50.03872 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 -0.070017 0.053934 0.061058 -0.327932 -0.148522 0.756300 -0.667864 0.225035 -0.183433 -0.056497 -0.268876 0.373236 -0.358171 -0.308253 -0.332171 -0.089646 -0.279418 -0.597506 -0.298493 -0.309802 -0.039054 -0.251966 -0.250390 0.230280 0.191753 0.158564 0.163837 0.168585 0.170717 0.170298 0.149941 0.163841 0.181817 0.179917 0.161274 0.156795 0.194797 0.190590 0.193393 0.188640 0.176851 0.176562 -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 -0.070017 0.053934 0.061058 -0.327932 -0.148522 0.756300 -0.245830 0.225035 -0.024869 -0.056497 -0.105040 0.373236 -0.358171 -0.139669 -0.161454 0.080652 -0.129477 -0.071931 -0.137219 -0.153007 -0.039054 0.326813 0.291662 -0.00000 3.74629190e-01 -1.82079014e+00 -3.11960634e-01 3.45418865e+02 3.99513066e-01 3.83820536e+02 -3.20176287e+01 -1.38113927e+01 3.01261032e+02 -14.0656 -8.0033 -4.0644 -0.0006 0.0002 0.0006 13.9561 22.2868 42.6920 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 8.6869 21.5583 42.6592 63.9952 66.7077 75.8186 88.1118 111.6605 113.8889 133.0795 151.1521 162.7622 171.6657 180.9285 184.8383 206.6482 229.1802 258.9562 291.6256 301.7332 316.9275 326.2667 351.7111 377.6554 393.2802 417.3602 452.9694 459.5528 503.0332 524.4052 529.0912 557.7434 583.2227 604.1028 633.8379 645.7732 719.4470 728.0229 742.4188 760.7009 761.5900 776.7732 799.2464 801.7296 825.3130 849.6345 859.3930 897.8097 906.9261 946.6812 975.7686 988.9262 989.5844 1007.8047 1013.5801 1015.9515 1019.1905 1021.6358 1060.4869 1066.6936 1071.5057 1085.7350 1138.6488 1141.4555 1165.6392 1170.3279 1181.7712 1184.6103 1197.1750 1203.9013 1213.3419 1221.2893 1233.5587 1238.8383 1280.4616 1300.2666 1308.7301 1319.2337 1331.9773 1344.8215 1407.9740 1413.0985 1460.3267 1461.7776 1466.2116 1466.3399 1467.1506 1468.9922 1470.6922 1471.8763 1479.7863 1488.6487 1493.1076 1515.4116 1519.4256 1611.3275 1619.2519 1633.2360 1637.0828 1676.1273 1736.0503 3028.9123 3039.0090 3050.4762 3060.0362 3082.5523 3102.9136 3111.2254 3119.4699 3143.7356 3151.5532 3160.4850 3167.4898 3172.0853 3174.6180 3175.2854 3184.0553 3188.1807 3195.9477 3220.5795 4.8150 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0.000001640 0.000002802 -0.000002339 0.000000708 0.000002032 -0.000003287 0.000001644 0.000001358 -0.000001436 0.000000789 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:1.273,-.9754,.4079;-.3275,1.7766,-.7671;-1.0004,-.2066,3.2631;.3695,2.9506,1.0239;-.467,.8559,2.5729;-1.1561,-1.4783,.3888;.2441,-1.919,.7578;-1.6187,-.1805,.6567;-2.0265,-2.3906,-.2126;1.6044,-.7726,-.9122;-2.9212,.1859,.3045;2.6213,.1782,-1.128;-.7626,.838,1.3246;-3.3313,-2.0312,-.5438;-3.7795,-.7363,-.2892;.9992,-1.4314,-1.983;2.9913,.4538,-2.4435;3.2705,.875,.0372;1.3934,-1.1334,-3.2901;2.3861,-.1884,-3.527;-.1801,1.9781,.5414;.2572,2.7659,-1.6508;-.5951,-.1625,4.6457;.3311,-2.006,1.8421;.4639,-2.8951,.3177;-1.6695,-3.3911,-.433;-3.2606,1.1962,.5045;-3.9893,-2.7553,-1.0103;-4.7889,-.4428,-.5529;.2204,-2.162,-1.8189;3.7681,1.1909,-2.6196;4.0236,1.5847,-.3094;2.5366,1.4185,.6377;3.7561,.1574,.7061;.9133,-1.6453,-4.1166;2.6898,.0492,-4.5401;1.322,2.8667,-1.4438;-.2483,3.7233,-1.5198;.0981,2.3798,-2.6542;-1.0744,-1.0247,5.1075;-.9438,.7595,5.1155;.4907,-.2477,4.725; 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=Water) 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 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:1.273,-.9754,.4079;-.3275,1.7766,-.7671;-1.0004,-.2066,3.2631;.3695,2.9506,1.0239;-.467,.8559,2.5729;-1.1561,-1.4783,.3888;.2441,-1.919,.7578;-1.6187,-.1805,.6567;-2.0265,-2.3906,-.2126;1.6044,-.7726,-.9122;-2.9212,.1859,.3045;2.6213,.1782,-1.128;-.7626,.838,1.3245;-3.3313,-2.0312,-.5438;-3.7795,-.7363,-.2892;.9992,-1.4314,-1.983;2.9913,.4538,-2.4434;3.2705,.875,.0372;1.3934,-1.1334,-3.2901;2.3861,-.1884,-3.527;-.1801,1.9781,.5414;.2572,2.7659,-1.6508;-.5951,-.1625,4.6457;.3311,-2.006,1.8421;.4639,-2.8951,.3177;-1.6695,-3.3911,-.433;-3.2606,1.1962,.5045;-3.9893,-2.7553,-1.0103;-4.7889,-.4428,-.5529;.2204,-2.162,-1.8189;3.7681,1.1909,-2.6196;4.0236,1.5847,-.3094;2.5366,1.4185,.6377;3.7561,.1574,.7061;.9133,-1.6453,-4.1166;2.6898,.0492,-4.5401;1.322,2.8667,-1.4438;-.2483,3.7233,-1.5198;.0981,2.3798,-2.6542;-1.0744,-1.0247,5.1075;-.9438,.7595,5.1155;.4907,-.2477,4.725; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/kresoxim_methyl/wat #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction kresoxim_methyl CONF5 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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 2021.4523388862 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 -0.0493842391 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.393464 0.000000 3.729853 4.541830 0.000000 4.075443 2.251996 4.105912 0.000000 3.326957 3.467370 1.374686 2.736230 0.000000 2.480655 3.552070 3.146909 4.727138 3.270109 0.000000 1.439224 4.038549 3.279950 4.878507 3.391268 1.513634 0.000000 3.009256 2.743114 2.678872 3.727131 2.464233 1.403587 2.550097 0.000000 3.643337 4.534241 4.231233 5.983102 4.553099 1.396959 2.513904 2.409645 0.000000 1.376049 3.201871 4.953647 4.374454 4.369076 3.132241 2.439950 3.633243 4.036105 0.000000 4.353179 3.225779 3.549187 4.357663 3.408441 2.427396 3.828265 1.398106 2.776023 4.783290 0.000000 2.346831 3.373560 5.704989 4.169878 4.867642 4.394709 3.688541 4.614288 5.388689 1.408791 5.724616 0.000000 2.876154 2.333501 2.214875 2.415579 1.282989 2.528980 2.989317 1.488744 3.792628 3.633157 2.474917 4.230994 0.000000 4.818660 4.855103 4.822268 6.400880 5.123760 2.430397 3.806626 2.792668 1.393347 5.106928 2.409003 6.376211 4.280311 0.000000 5.105926 4.296426 4.541243 5.703618 4.658262 2.809365 4.322599 2.423348 2.411574 5.419929 1.392732 6.519975 3.766220 1.393707 0.000000 2.449298 3.678309 5.746309 5.351606 5.304496 3.205133 2.884390 3.922501 3.634359 1.395298 4.818445 2.439872 4.381083 4.602621 5.117390 0.000000 3.622898 3.946482 6.995353 5.013024 6.106200 5.381078 4.839974 5.591580 6.184271 2.402603 6.525380 1.394014 5.332673 7.054054 7.204239 2.781143 0.000000 2.747960 3.795439 5.460466 3.701026 4.516521 5.025547 4.181428 5.040041 6.227654 2.528207 6.235602 1.504905 4.233705 7.236483 7.239119 3.815680 2.531602 0.000000 3.703325 4.218507 7.038072 6.028130 6.464821 4.489292 4.280619 5.055542 4.769385 2.414379 5.768691 2.811163 5.461713 5.538202 5.993524 1.397446 2.406127 4.316035 0.000000 4.164347 4.340803 7.587814 5.884820 6.814709 5.435531 5.093399 5.791574 5.941842 2.791009 6.556528 2.438228 5.874170 6.707058 6.985583 2.419232 1.397457 3.823184 1.390887 0.000000 3.294324 1.332076 3.585187 1.216760 2.338536 3.594828 3.926157 2.596654 4.802411 3.586647 3.283531 3.724885 1.500842 5.213653 4.584063 4.403195 4.614196 3.657549 5.180575 5.275563 0.000000 4.389433 1.449660 5.879096 2.683419 4.691736 4.916362 5.267826 4.186266 5.820001 3.857662 4.536670 3.543828 3.689113 6.092181 5.514884 4.275283 3.667341 3.937629 4.379829 4.096392 2.370147 0.000000 4.702098 5.755860 1.441487 4.872291 2.313008 4.490806 4.348070 4.118316 5.533254 6.008345 4.937454 6.617924 3.472620 6.157080 5.901153 6.934797 7.968573 6.103836 8.238592 8.699526 4.647556 6.996279 0.000000 2.001573 4.642182 2.651415 5.023805 3.059641 2.145340 1.091308 2.922257 3.150919 3.275470 4.212641 4.340175 3.090686 4.371106 4.801268 3.925308 5.611905 4.494139 5.313197 6.029465 4.222130 5.914123 3.480848 0.000000 2.085192 4.860868 4.248304 5.888969 4.474690 2.153322 1.093035 3.438214 2.595689 2.705216 4.577297 4.023598 4.056385 3.986461 4.799499 2.778837 5.022643 4.708401 4.121132 5.079636 4.920697 5.997035 5.226923 1.769817 0.000000 3.898852 5.349616 4.924427 6.818905 5.340282 2.144261 2.692050 3.390882 1.084925 4.219572 3.860807 5.624431 4.668729 2.150167 3.394237 3.655834 6.367836 6.544035 4.758410 6.023201 5.656570 6.565385 6.113237 3.331284 2.315376 0.000000 5.027708 3.249076 3.832212 4.065062 3.492557 3.405136 4.695918 2.148030 3.860323 5.436068 1.084339 6.188513 2.653410 3.394071 2.152613 5.589004 6.951789 6.555593 6.440941 7.074968 3.178355 4.414043 5.108871 4.994331 5.535798 4.945064 0.000000 5.733281 5.831508 5.804400 7.462854 6.187611 3.408100 4.663403 3.876608 2.149871 5.935480 3.394189 7.233201 5.364238 1.083966 2.154182 5.252019 7.815477 8.184161 6.066474 7.319086 6.270828 6.994769 7.087578 5.231040 4.649048 2.473609 4.294195 0.000000 6.160611 4.987562 5.382377 6.372593 5.489604 3.893128 5.406380 3.403226 3.397194 6.411891 2.149132 7.458408 4.623457 2.155881 1.083785 6.043568 8.056703 8.187704 6.796411 7.771209 5.319710 6.079816 6.685221 5.864694 5.862068 4.293934 2.477912 2.489314 0.000000 2.733928 4.113289 5.580429 5.851674 5.372936 2.690067 2.588260 3.665713 2.771465 2.160491 4.459967 3.423108 4.455081 3.775989 4.513547 1.080301 3.861362 4.687320 2.144346 3.391547 4.782469 4.930848 6.815767 3.666074 2.271959 2.646470 5.365891 4.327571 5.445400 0.000000 4.481528 4.533061 7.700514 5.284122 6.708985 6.357898 5.787633 6.452319 7.224756 3.384127 7.369278 2.136735 6.017301 8.067968 8.130835 3.866348 1.085209 2.721436 3.389839 2.153078 5.118565 3.968028 8.582161 6.476104 6.020033 7.439366 7.691644 8.850959 8.953345 4.946568 0.000000 3.825532 4.379366 6.419699 4.122656 5.385606 6.057983 5.263030 5.990447 7.239871 3.431200 7.110825 2.148266 5.112274 8.199062 8.141027 4.587504 2.626558 1.091370 4.815701 4.022271 4.306983 4.169036 6.995559 5.581798 5.756176 7.562163 7.339806 9.139699 9.046056 5.548016 2.357454 0.000000 2.716721 3.210117 4.695180 2.681980 3.617134 4.699990 4.050836 4.452445 6.004506 2.841190 5.605177 2.159477 3.419612 6.908614 6.737650 4.165784 3.260476 1.092941 4.821510 4.466503 2.775446 3.499773 5.326488 4.247612 4.796474 6.478502 5.802975 7.919882 7.651507 4.921341 3.489718 1.770789 0.000000 2.745549 4.633385 5.412488 4.401418 4.669852 5.187079 4.080175 5.385654 6.385451 2.848465 6.689403 2.156922 4.611324 7.522174 7.653402 4.166078 3.254644 1.094654 4.818554 4.462748 4.340055 4.960048 5.878351 4.207233 4.506333 6.582306 7.095997 8.451079 8.658093 4.925047 3.482690 1.772048 1.755664 0.000000 4.587944 4.946601 7.758399 6.916872 7.274018 4.960776 4.927741 5.598332 4.943538 3.392292 6.132112 3.895423 6.211445 5.561543 6.123517 2.146062 3.394742 5.400260 1.084305 2.153950 6.001849 5.096022 9.014023 5.997998 4.628911 4.825781 6.844687 5.909040 6.830937 2.454859 4.293625 5.882399 5.884381 5.881368 0.000000 5.247767 5.130616 8.635522 6.690221 7.823699 6.435671 6.158106 6.754405 6.849957 3.874899 7.414237 3.415163 6.850886 7.520092 7.780611 3.404258 2.156476 4.687272 2.154402 1.083931 6.146378 4.652448 9.757724 7.107704 6.100903 6.907085 7.884741 8.058213 8.489440 4.288521 2.480779 4.694198 5.357915 5.354565 2.491335 0.000000 4.265243 2.089743 6.082200 2.646445 4.835025 5.327112 5.376939 4.727054 6.353456 3.688724 5.314826 3.002648 4.015553 6.815586 6.351347 4.343763 3.099634 3.155411 4.406215 3.847831 2.643242 1.089444 7.066298 5.959996 6.085796 7.009354 5.252246 7.746274 7.006395 5.161514 3.189640 3.198290 2.811536 4.229326 5.260160 4.404043 0.000000 5.301655 2.088619 6.235818 2.729242 5.001972 5.614570 6.104550 4.674899 6.499986 4.900485 4.794291 4.577765 4.084064 6.600880 5.819930 5.323674 4.694423 4.787348 5.423741 5.125488 2.701595 1.090548 7.296063 6.668026 6.905540 7.335949 4.422405 7.498499 6.237662 5.911463 4.873749 4.928276 4.209766 5.805649 6.075768 5.590428 1.790364 0.000000 4.691883 2.026339 6.550580 3.731957 5.473928 5.071251 5.490240 4.523739 5.764634 3.904011 4.762605 3.680112 4.352942 5.972523 5.508018 3.973377 3.482075 4.424067 3.798043 3.548651 3.232700 1.086781 7.760915 6.285389 6.065493 6.431310 4.760065 6.765975 6.022030 4.619543 3.857923 4.641179 4.207961 5.441718 4.359475 3.962964 1.788912 1.792144 0.000000 5.253470 6.550989 2.019025 5.879069 3.213963 4.741107 4.632297 4.562712 5.574542 6.593628 5.286276 7.347548 4.228151 6.167883 6.043588 7.398632 8.702449 6.942207 8.753386 9.339657 5.537665 7.862320 1.089232 3.687931 5.367230 6.053969 5.558675 6.994150 6.795247 7.137586 9.384372 7.882975 6.244050 6.640992 9.456222 10.411392 7.987751 8.194269 8.556180 0.000000 5.485054 6.001594 2.089983 4.823573 2.588712 5.233996 5.251248 4.606564 6.283684 6.721151 5.233097 7.213133 3.796099 6.746544 6.284132 7.678797 8.527382 6.600158 8.927519 9.310223 4.794866 7.158986 1.091967 4.470827 6.193327 6.967095 5.178793 7.691217 6.954236 7.614273 9.067500 7.401709 5.709507 6.472535 9.719285 10.341036 7.252442 7.300314 8.004916 1.789016 0.000000 4.447339 5.910136 2.088583 4.893032 2.601244 4.798801 4.311914 4.583119 5.942042 5.770043 5.600846 6.243245 3.783146 6.748912 6.604196 6.830539 7.624389 5.564387 8.114251 8.467077 4.786067 7.055969 1.091973 3.380477 5.141385 6.414979 5.828295 7.697484 7.467781 6.823491 8.170282 6.417462 4.864985 5.194010 8.961344 9.527041 6.960130 7.437159 7.842792 1.788756 1.795731 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:-.4856,.2289,-1.5671;-.5395,.5032,1.8149;3.0353,1.2532,-.8845;.1261,2.6486,1.6548;2.0517,1.796,-.0922;1.233,-1.3173,-.6674;.5824,-.6841,-1.8786;1.5941,-.5618,.4591;1.5076,-2.6869,-.6735;-1.6816,-.2471,-1.0808;2.1978,-1.1838,1.556;-2.6463,.743,-.809;1.3645,.9075,.5279;2.1289,-3.3024,.4113;2.4709,-2.5493,1.5331;-1.9546,-1.5964,-.8533;-3.874,.3355,-.2893;-2.3405,2.1937,-1.0667;-3.1956,-1.9726,-.3326;-4.158,-1.0107,-.0444;.2717,1.4702,1.389;-1.6885,.9116,2.5988;3.7398,2.2918,-1.5937;1.3081,-.0627,-2.406;.2284,-1.4558,-2.567;1.2191,-3.2773,-1.5368;2.4585,-.5903,2.4253;2.332,-4.3668,.385;2.9443,-3.0199,2.3869;-1.2164,-2.3568,-1.0629;-4.6202,1.0921,-.0691;-3.1892,2.8214,-.7896;-1.4677,2.5256,-.4987;-2.1142,2.3682,-2.1234;-3.3969,-3.0227,-.1529;-5.1193,-1.2989,.3653;-2.2859,1.629,2.0372;-1.3565,1.348,3.5414;-2.2521,-.001,2.7735;4.4997,1.7706,-2.1746;4.2101,2.9818,-.8901;3.0579,2.826,-2.2586; 0.3571076 0.2380142 0.2016117 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= 1.14D-06 NBF= 620 NBsUse= 616 1.00D-06 EigRej= 9.23D-07 NBFU= 616 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 -1053.28526524087 -1053.28526524086 0.000000000009 -1053.28526524 2 1.048921132953e+03 -6.501259846328e+03 2.377635863037e+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. PT1658S Wed May 4 09:40:01 2022 -19.19014 -19.18530 -19.15786 -19.12974 -14.39237 -10.32498 -10.24009 -10.23378 -10.22994 -10.22058 -10.21559 -10.20055 -10.19529 -10.18420 -10.18084 -10.18034 -10.18026 -10.17985 -10.17284 -10.17103 -10.17061 -10.16657 -10.15812 -1.12867 -1.11841 -1.06848 -1.03846 -0.90885 -0.86888 -0.85736 -0.78840 -0.77517 -0.77012 -0.74942 -0.74442 -0.70363 -0.69716 -0.67887 -0.64285 -0.61750 -0.61356 -0.59556 -0.58230 -0.56761 -0.54536 -0.53368 -0.52267 -0.50346 -0.49772 -0.49172 -0.48827 -0.48288 -0.47609 -0.47058 -0.45799 -0.45107 -0.44437 -0.43514 -0.42634 -0.42413 -0.41666 -0.41523 -0.40752 -0.39726 -0.38751 -0.38525 -0.38266 -0.37563 -0.37251 -0.36696 -0.35863 -0.35594 -0.34928 -0.33091 -0.32692 -0.32255 -0.31063 -0.30279 -0.27599 -0.26351 -0.26034 -0.25129 -0.22658 -0.07306 -0.03117 -0.02475 -0.01174 -0.00347 0.00510 0.01523 0.01674 0.01977 0.02984 0.03426 0.03540 0.03596 0.04206 0.04667 0.04882 0.05237 0.05686 0.05734 0.06230 0.06670 0.06759 0.07727 0.07997 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1.53626 1.54182 1.54587 1.55472 1.56125 1.56358 1.57042 1.57317 1.58014 1.58198 1.58370 1.59322 1.59686 1.60030 1.60444 1.61418 1.62519 1.63674 1.64099 1.65616 1.66276 1.66538 1.67306 1.67966 1.68967 1.69944 1.70542 1.71858 1.72167 1.73924 1.74179 1.75267 1.75751 1.76871 1.77299 1.77958 1.78200 1.78892 1.79893 1.80878 1.81228 1.82239 1.82525 1.83538 1.84017 1.84810 1.86699 1.87223 1.87526 1.88959 1.90084 1.90374 1.91624 1.92615 1.93384 1.94154 1.94634 1.95350 1.96103 1.96928 1.97457 1.97702 1.99105 1.99242 2.00146 2.00982 2.02820 2.02968 2.04036 2.05196 2.06418 2.07989 2.08269 2.10842 2.11144 2.12571 2.13996 2.14664 2.15881 2.16829 2.17172 2.18914 2.19804 2.21970 2.23904 2.24746 2.26413 2.28199 2.30170 2.31110 2.32958 2.33793 2.34622 2.39712 2.40926 2.41093 2.42058 2.43643 2.43926 2.44273 2.45595 2.46779 2.48772 2.49166 2.49820 2.50961 2.52420 2.53399 2.54177 2.56624 2.56820 2.57029 2.58838 2.59135 2.60873 2.62144 2.62737 2.63824 2.65083 2.65873 2.67118 2.67774 2.69079 2.70483 2.71313 2.72474 2.73164 2.73680 2.74722 2.75899 2.76478 2.77026 2.77576 2.78165 2.79414 2.80255 2.81305 2.81611 2.82233 2.83158 2.84175 2.84482 2.85019 2.86025 2.86892 2.87410 2.88199 2.88973 2.90397 2.91193 2.92282 2.93168 2.93949 2.95981 2.97378 2.99018 3.00911 3.01843 3.02530 3.03387 3.05192 3.06961 3.07971 3.09986 3.10739 3.12157 3.13796 3.14564 3.15924 3.17899 3.19175 3.20770 3.21760 3.23376 3.25465 3.25713 3.27613 3.30860 3.32047 3.36426 3.36993 3.38553 3.39765 3.41617 3.44087 3.44830 3.52456 3.54932 3.56200 3.59067 3.60042 3.61803 3.64219 3.67718 3.68982 3.77709 3.79156 3.79438 3.80965 3.82489 3.82633 3.86662 3.87298 3.89293 3.96510 4.01423 4.04096 4.04759 4.05793 4.07102 4.09247 4.10536 4.12705 4.16435 4.18307 4.22682 4.24540 4.29622 4.35257 4.37141 4.38853 4.71749 4.85275 4.85680 5.04387 5.10732 5.11002 5.20276 5.23063 5.42432 5.45870 5.47087 5.64679 5.80303 5.82241 5.89230 23.63200 23.65233 23.85158 23.88372 23.90870 23.92781 23.94247 23.95316 23.96702 23.98690 23.99807 24.01866 24.07793 24.09128 24.10111 24.10928 24.18742 24.19560 35.56970 49.90861 49.92539 49.98853 50.03872 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 -0.070017 0.053934 0.061058 -0.327932 -0.148523 0.756300 -0.667864 0.225035 -0.183433 -0.056497 -0.268876 0.373236 -0.358171 -0.308253 -0.332171 -0.089646 -0.279418 -0.597506 -0.298493 -0.309802 -0.039054 -0.251966 -0.250390 0.230280 0.191753 0.158564 0.163837 0.168585 0.170717 0.170298 0.149941 0.163841 0.181817 0.179917 0.161274 0.156795 0.194797 0.190590 0.193393 0.188640 0.176851 0.176562 -0.00000 0.9522 -4.6280 -0.7929 4.7910 -120.4311 -133.8263 -123.9002 -2.8352 -11.1319 -6.3210 5.6214 -7.7737 2.1523 -2.8352 -11.1319 -6.3210 21.8462 -64.7815 18.0454 19.9778 42.4424 15.8255 31.9903 2.0054 -34.7397 -22.8475 -4191.9880 -2509.9266 -1384.9996 128.1189 -210.5670 -28.9352 -90.5794 -90.7068 -5.1770 -1013.9252 -927.1805 -670.9417 -100.2587 -37.6782 -8.9594 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-326 APULGAR 2022-05-04T00:00:00.000 0 Wavefunction kresoxim_methyl CONF5 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1053.2852652 RMSD=7.800e-09 Dipole=-1.004098,-1.4447852,-0.6762585 Quadrupole=-1.0874821,-4.1959483,5.2834304,2.5262643,-0.0698147,-9.5918102 PG=C01 [X(C18H19N1O4)] 0 1.2729606079 -0.975393359 0.4078560121 0 -0.3275091312 1.7766278564 -0.7670805503 0 -1.0004376711 -0.2065726395 3.2630936599 0 0.3694612462 2.9506033667 1.023868402 0 -0.4670281238 0.8559092351 2.5728998737 0 -1.1561082762 -1.4782980548 0.3888086071 0 0.2441427465 -1.9190295377 0.7577831262 0 -1.6187253839 -0.1804975721 0.6566794712 0 -2.0264579372 -2.3905682177 -0.2126477991 0 1.6043861631 -0.7726262274 -0.9122024949 0 -2.9211773101 0.1859346032 0.3044747617 0 2.6213078167 0.178155626 -1.1280154142 0 -0.7625992216 0.8380094279 1.3245500874 0 -3.3313014275 -2.0311780766 -0.5437629133 0 -3.7794999631 -0.7362808115 -0.2892444166 0 0.9991720517 -1.4313983365 -1.9829932442 0 2.9913284756 0.4538205491 -2.443450485 0 3.2704731309 0.8749727459 0.0372185936 0 1.3934372258 -1.1334152715 -3.2901336274 0 2.3861286177 -0.1884233154 -3.527028876 0 -0.180107421 1.9781354736 0.5413890149 0 0.2571908303 2.76588331 -1.6508295595 0 -0.5950655959 -0.1624683285 4.6457043123 0 0.3311304055 -2.0059664367 1.8421389378 0 0.4638885856 -2.895104644 0.3176518973 0 -1.669534039 -3.3911310143 -0.4329684555 0 -3.2605518003 1.1961907622 0.5044735067 0 -3.9892831349 -2.7553428201 -1.0102700087 0 -4.7889234046 -0.4427584673 -0.5528695312 0 0.2204456589 -2.1619610757 -1.8189422788 0 3.7680615648 1.1909294801 -2.6196194731 0 4.0236413512 1.584689558 -0.3093765024 0 2.5366324953 1.4185349905 0.6376659722 0 3.7560940046 0.1573524218 0.706143916 0 0.9132769683 -1.6453274207 -4.1166378283 0 2.6897704624 0.0492332429 -4.5400573865 0 1.3220196666 2.8666579804 -1.4437735633 0 -0.2482690428 3.723291654 -1.5197754534 0 0.0980519788 2.3797982137 -2.6541775244 0 -1.0744334719 -1.0246839743 5.1074582913 0 -0.9437527151 0.7595345194 5.11551182 0 0.4906887154 -0.2476848284 4.7249519246 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=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.1968999999998 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:1.273,-.9754,.4079;-.3275,1.7766,-.7671;-1.0004,-.2066,3.2631;.3695,2.9506,1.0239;-.467,.8559,2.5729;-1.1561,-1.4783,.3888;.2441,-1.919,.7578;-1.6187,-.1805,.6567;-2.0265,-2.3906,-.2126;1.6044,-.7726,-.9122;-2.9212,.1859,.3045;2.6213,.1782,-1.128;-.7626,.838,1.3245;-3.3313,-2.0312,-.5438;-3.7795,-.7363,-.2892;.9992,-1.4314,-1.983;2.9913,.4538,-2.4434;3.2705,.875,.0372;1.3934,-1.1334,-3.2901;2.3861,-.1884,-3.527;-.1801,1.9781,.5414;.2572,2.7659,-1.6508;-.5951,-.1625,4.6457;.3311,-2.006,1.8421;.4639,-2.8951,.3177;-1.6695,-3.3911,-.433;-3.2606,1.1962,.5045;-3.9893,-2.7553,-1.0103;-4.7889,-.4428,-.5529;.2204,-2.162,-1.8189;3.7681,1.1909,-2.6196;4.0236,1.5847,-.3094;2.5366,1.4185,.6377;3.7561,.1574,.7061;.9133,-1.6453,-4.1166;2.6898,.0492,-4.5401;1.322,2.8667,-1.4438;-.2483,3.7233,-1.5198;.0981,2.3798,-2.6542;-1.0744,-1.0247,5.1075;-.9438,.7595,5.1155;.4907,-.2477,4.725; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/kresoxim_methyl/wat #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum kresoxim_methyl CONF5 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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 2021.4523388862 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 -0.0493842391 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.393464 0.000000 3.729853 4.541830 0.000000 4.075443 2.251996 4.105912 0.000000 3.326957 3.467370 1.374686 2.736230 0.000000 2.480655 3.552070 3.146909 4.727138 3.270109 0.000000 1.439224 4.038549 3.279950 4.878507 3.391268 1.513634 0.000000 3.009256 2.743114 2.678872 3.727131 2.464233 1.403587 2.550097 0.000000 3.643337 4.534241 4.231233 5.983102 4.553099 1.396959 2.513904 2.409645 0.000000 1.376049 3.201871 4.953647 4.374454 4.369076 3.132241 2.439950 3.633243 4.036105 0.000000 4.353179 3.225779 3.549187 4.357663 3.408441 2.427396 3.828265 1.398106 2.776023 4.783290 0.000000 2.346831 3.373560 5.704989 4.169878 4.867642 4.394709 3.688541 4.614288 5.388689 1.408791 5.724616 0.000000 2.876154 2.333501 2.214875 2.415579 1.282989 2.528980 2.989317 1.488744 3.792628 3.633157 2.474917 4.230994 0.000000 4.818660 4.855103 4.822268 6.400880 5.123760 2.430397 3.806626 2.792668 1.393347 5.106928 2.409003 6.376211 4.280311 0.000000 5.105926 4.296426 4.541243 5.703618 4.658262 2.809365 4.322599 2.423348 2.411574 5.419929 1.392732 6.519975 3.766220 1.393707 0.000000 2.449298 3.678309 5.746309 5.351606 5.304496 3.205133 2.884390 3.922501 3.634359 1.395298 4.818445 2.439872 4.381083 4.602621 5.117390 0.000000 3.622898 3.946482 6.995353 5.013024 6.106200 5.381078 4.839974 5.591580 6.184271 2.402603 6.525380 1.394014 5.332673 7.054054 7.204239 2.781143 0.000000 2.747960 3.795439 5.460466 3.701026 4.516521 5.025547 4.181428 5.040041 6.227654 2.528207 6.235602 1.504905 4.233705 7.236483 7.239119 3.815680 2.531602 0.000000 3.703325 4.218507 7.038072 6.028130 6.464821 4.489292 4.280619 5.055542 4.769385 2.414379 5.768691 2.811163 5.461713 5.538202 5.993524 1.397446 2.406127 4.316035 0.000000 4.164347 4.340803 7.587814 5.884820 6.814709 5.435531 5.093399 5.791574 5.941842 2.791009 6.556528 2.438228 5.874170 6.707058 6.985583 2.419232 1.397457 3.823184 1.390887 0.000000 3.294324 1.332076 3.585187 1.216760 2.338536 3.594828 3.926157 2.596654 4.802411 3.586647 3.283531 3.724885 1.500842 5.213653 4.584063 4.403195 4.614196 3.657549 5.180575 5.275563 0.000000 4.389433 1.449660 5.879096 2.683419 4.691736 4.916362 5.267826 4.186266 5.820001 3.857662 4.536670 3.543828 3.689113 6.092181 5.514884 4.275283 3.667341 3.937629 4.379829 4.096392 2.370147 0.000000 4.702098 5.755860 1.441487 4.872291 2.313008 4.490806 4.348070 4.118316 5.533254 6.008345 4.937454 6.617924 3.472620 6.157080 5.901153 6.934797 7.968573 6.103836 8.238592 8.699526 4.647556 6.996279 0.000000 2.001573 4.642182 2.651415 5.023805 3.059641 2.145340 1.091308 2.922257 3.150919 3.275470 4.212641 4.340175 3.090686 4.371106 4.801268 3.925308 5.611905 4.494139 5.313197 6.029465 4.222130 5.914123 3.480848 0.000000 2.085192 4.860868 4.248304 5.888969 4.474690 2.153322 1.093035 3.438214 2.595689 2.705216 4.577297 4.023598 4.056385 3.986461 4.799499 2.778837 5.022643 4.708401 4.121132 5.079636 4.920697 5.997035 5.226923 1.769817 0.000000 3.898852 5.349616 4.924427 6.818905 5.340282 2.144261 2.692050 3.390882 1.084925 4.219572 3.860807 5.624431 4.668729 2.150167 3.394237 3.655834 6.367836 6.544035 4.758410 6.023201 5.656570 6.565385 6.113237 3.331284 2.315376 0.000000 5.027708 3.249076 3.832212 4.065062 3.492557 3.405136 4.695918 2.148030 3.860323 5.436068 1.084339 6.188513 2.653410 3.394071 2.152613 5.589004 6.951789 6.555593 6.440941 7.074968 3.178355 4.414043 5.108871 4.994331 5.535798 4.945064 0.000000 5.733281 5.831508 5.804400 7.462854 6.187611 3.408100 4.663403 3.876608 2.149871 5.935480 3.394189 7.233201 5.364238 1.083966 2.154182 5.252019 7.815477 8.184161 6.066474 7.319086 6.270828 6.994769 7.087578 5.231040 4.649048 2.473609 4.294195 0.000000 6.160611 4.987562 5.382377 6.372593 5.489604 3.893128 5.406380 3.403226 3.397194 6.411891 2.149132 7.458408 4.623457 2.155881 1.083785 6.043568 8.056703 8.187704 6.796411 7.771209 5.319710 6.079816 6.685221 5.864694 5.862068 4.293934 2.477912 2.489314 0.000000 2.733928 4.113289 5.580429 5.851674 5.372936 2.690067 2.588260 3.665713 2.771465 2.160491 4.459967 3.423108 4.455081 3.775989 4.513547 1.080301 3.861362 4.687320 2.144346 3.391547 4.782469 4.930848 6.815767 3.666074 2.271959 2.646470 5.365891 4.327571 5.445400 0.000000 4.481528 4.533061 7.700514 5.284122 6.708985 6.357898 5.787633 6.452319 7.224756 3.384127 7.369278 2.136735 6.017301 8.067968 8.130835 3.866348 1.085209 2.721436 3.389839 2.153078 5.118565 3.968028 8.582161 6.476104 6.020033 7.439366 7.691644 8.850959 8.953345 4.946568 0.000000 3.825532 4.379366 6.419699 4.122656 5.385606 6.057983 5.263030 5.990447 7.239871 3.431200 7.110825 2.148266 5.112274 8.199062 8.141027 4.587504 2.626558 1.091370 4.815701 4.022271 4.306983 4.169036 6.995559 5.581798 5.756176 7.562163 7.339806 9.139699 9.046056 5.548016 2.357454 0.000000 2.716721 3.210117 4.695180 2.681980 3.617134 4.699990 4.050836 4.452445 6.004506 2.841190 5.605177 2.159477 3.419612 6.908614 6.737650 4.165784 3.260476 1.092941 4.821510 4.466503 2.775446 3.499773 5.326488 4.247612 4.796474 6.478502 5.802975 7.919882 7.651507 4.921341 3.489718 1.770789 0.000000 2.745549 4.633385 5.412488 4.401418 4.669852 5.187079 4.080175 5.385654 6.385451 2.848465 6.689403 2.156922 4.611324 7.522174 7.653402 4.166078 3.254644 1.094654 4.818554 4.462748 4.340055 4.960048 5.878351 4.207233 4.506333 6.582306 7.095997 8.451079 8.658093 4.925047 3.482690 1.772048 1.755664 0.000000 4.587944 4.946601 7.758399 6.916872 7.274018 4.960776 4.927741 5.598332 4.943538 3.392292 6.132112 3.895423 6.211445 5.561543 6.123517 2.146062 3.394742 5.400260 1.084305 2.153950 6.001849 5.096022 9.014023 5.997998 4.628911 4.825781 6.844687 5.909040 6.830937 2.454859 4.293625 5.882399 5.884381 5.881368 0.000000 5.247767 5.130616 8.635522 6.690221 7.823699 6.435671 6.158106 6.754405 6.849957 3.874899 7.414237 3.415163 6.850886 7.520092 7.780611 3.404258 2.156476 4.687272 2.154402 1.083931 6.146378 4.652448 9.757724 7.107704 6.100903 6.907085 7.884741 8.058213 8.489440 4.288521 2.480779 4.694198 5.357915 5.354565 2.491335 0.000000 4.265243 2.089743 6.082200 2.646445 4.835025 5.327112 5.376939 4.727054 6.353456 3.688724 5.314826 3.002648 4.015553 6.815586 6.351347 4.343763 3.099634 3.155411 4.406215 3.847831 2.643242 1.089444 7.066298 5.959996 6.085796 7.009354 5.252246 7.746274 7.006395 5.161514 3.189640 3.198290 2.811536 4.229326 5.260160 4.404043 0.000000 5.301655 2.088619 6.235818 2.729242 5.001972 5.614570 6.104550 4.674899 6.499986 4.900485 4.794291 4.577765 4.084064 6.600880 5.819930 5.323674 4.694423 4.787348 5.423741 5.125488 2.701595 1.090548 7.296063 6.668026 6.905540 7.335949 4.422405 7.498499 6.237662 5.911463 4.873749 4.928276 4.209766 5.805649 6.075768 5.590428 1.790364 0.000000 4.691883 2.026339 6.550580 3.731957 5.473928 5.071251 5.490240 4.523739 5.764634 3.904011 4.762605 3.680112 4.352942 5.972523 5.508018 3.973377 3.482075 4.424067 3.798043 3.548651 3.232700 1.086781 7.760915 6.285389 6.065493 6.431310 4.760065 6.765975 6.022030 4.619543 3.857923 4.641179 4.207961 5.441718 4.359475 3.962964 1.788912 1.792144 0.000000 5.253470 6.550989 2.019025 5.879069 3.213963 4.741107 4.632297 4.562712 5.574542 6.593628 5.286276 7.347548 4.228151 6.167883 6.043588 7.398632 8.702449 6.942207 8.753386 9.339657 5.537665 7.862320 1.089232 3.687931 5.367230 6.053969 5.558675 6.994150 6.795247 7.137586 9.384372 7.882975 6.244050 6.640992 9.456222 10.411392 7.987751 8.194269 8.556180 0.000000 5.485054 6.001594 2.089983 4.823573 2.588712 5.233996 5.251248 4.606564 6.283684 6.721151 5.233097 7.213133 3.796099 6.746544 6.284132 7.678797 8.527382 6.600158 8.927519 9.310223 4.794866 7.158986 1.091967 4.470827 6.193327 6.967095 5.178793 7.691217 6.954236 7.614273 9.067500 7.401709 5.709507 6.472535 9.719285 10.341036 7.252442 7.300314 8.004916 1.789016 0.000000 4.447339 5.910136 2.088583 4.893032 2.601244 4.798801 4.311914 4.583119 5.942042 5.770043 5.600846 6.243245 3.783146 6.748912 6.604196 6.830539 7.624389 5.564387 8.114251 8.467077 4.786067 7.055969 1.091973 3.380477 5.141385 6.414979 5.828295 7.697484 7.467781 6.823491 8.170282 6.417462 4.864985 5.194010 8.961344 9.527041 6.960130 7.437159 7.842792 1.788756 1.795731 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:-.4856,.2289,-1.5671;-.5395,.5032,1.8149;3.0353,1.2532,-.8845;.1261,2.6486,1.6548;2.0517,1.796,-.0922;1.233,-1.3173,-.6674;.5824,-.6841,-1.8786;1.5941,-.5618,.4591;1.5076,-2.6869,-.6735;-1.6816,-.2471,-1.0808;2.1978,-1.1838,1.556;-2.6463,.743,-.809;1.3645,.9075,.5279;2.1289,-3.3024,.4113;2.4709,-2.5493,1.5331;-1.9546,-1.5964,-.8533;-3.874,.3355,-.2893;-2.3405,2.1937,-1.0667;-3.1956,-1.9726,-.3326;-4.158,-1.0107,-.0444;.2717,1.4702,1.389;-1.6885,.9116,2.5988;3.7398,2.2918,-1.5937;1.3081,-.0627,-2.406;.2284,-1.4558,-2.567;1.2191,-3.2773,-1.5368;2.4585,-.5903,2.4253;2.332,-4.3668,.385;2.9443,-3.0199,2.3869;-1.2164,-2.3568,-1.0629;-4.6202,1.0921,-.0691;-3.1892,2.8214,-.7896;-1.4677,2.5256,-.4987;-2.1142,2.3682,-2.1234;-3.3969,-3.0227,-.1529;-5.1193,-1.2989,.3653;-2.2859,1.629,2.0372;-1.3565,1.348,3.5414;-2.2521,-.001,2.7735;4.4997,1.7706,-2.1746;4.2101,2.9818,-.8901;3.0579,2.826,-2.2586; 0.3571076 0.2380142 0.2016117 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= 1.14D-06 NBF= 620 NBsUse= 616 1.00D-06 EigRej= 9.23D-07 NBFU= 616 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 -1053.28526524087 -1053.28526524084 0.000000000029 -1053.28526524 2 1.048921132953e+03 -6.501259846328e+03 2.377635863037e+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 3.5267 351.55 0.0180 0.000 83 84 0.70580 -1053.15565956 2 Singlet-A 4.1820 296.47 0.0161 0.000 79 84 0.13715 81 84 0.51523 82 84 0.44973 3 Singlet-A 4.2793 289.73 0.0031 0.000 79 84 -0.10573 80 84 0.19946 81 84 -0.40384 82 84 0.52604 4 Singlet-A 4.4456 278.89 0.0039 0.000 80 84 0.66349 81 84 0.17701 82 84 -0.13560 5 Singlet-A 4.6459 266.87 0.0035 0.000 83 85 0.69773 6 Singlet-A 4.8636 254.92 0.0050 0.000 83 86 0.69063 7 Singlet-A 4.8994 253.06 0.0213 0.000 78 84 0.67076 79 84 -0.16743 8 Singlet-A 4.9628 249.83 0.1566 0.000 77 84 0.37554 78 84 0.19995 79 84 0.50624 80 84 0.10839 81 84 -0.17730 9 Singlet-A 5.0484 245.59 0.0285 0.000 82 88 -0.27459 83 86 -0.10851 83 87 0.61727 10 Singlet-A 5.1809 239.31 0.1038 0.000 77 84 0.55852 79 84 -0.40286 PT45255.300S Wed May 4 10:11:34 2022 -19.19014 -19.18530 -19.15786 -19.12974 -14.39237 -10.32498 -10.24009 -10.23378 -10.22994 -10.22058 -10.21559 -10.20055 -10.19529 -10.18420 -10.18084 -10.18034 -10.18026 -10.17985 -10.17284 -10.17103 -10.17061 -10.16657 -10.15812 -1.12867 -1.11841 -1.06848 -1.03846 -0.90885 -0.86888 -0.85736 -0.78840 -0.77517 -0.77012 -0.74942 -0.74442 -0.70363 -0.69716 -0.67887 -0.64285 -0.61750 -0.61356 -0.59556 -0.58230 -0.56761 -0.54536 -0.53368 -0.52267 -0.50346 -0.49772 -0.49172 -0.48827 -0.48288 -0.47609 -0.47058 -0.45799 -0.45107 -0.44437 -0.43514 -0.42634 -0.42413 -0.41666 -0.41523 -0.40752 -0.39726 -0.38751 -0.38525 -0.38266 -0.37563 -0.37251 -0.36696 -0.35863 -0.35594 -0.34928 -0.33091 -0.32692 -0.32255 -0.31063 -0.30279 -0.27599 -0.26351 -0.26034 -0.25129 -0.22658 -0.07306 -0.03117 -0.02475 -0.01174 -0.00347 0.00510 0.01523 0.01674 0.01977 0.02984 0.03426 0.03540 0.03596 0.04206 0.04667 0.04882 0.05237 0.05686 0.05734 0.06230 0.06670 0.06759 0.07727 0.07997 0.08164 0.08315 0.08742 0.09236 0.09510 0.10058 0.10455 0.10777 0.11098 0.11375 0.11769 0.11966 0.12650 0.12927 0.13125 0.13604 0.13925 0.14000 0.14160 0.14525 0.14707 0.15056 0.15588 0.15906 0.16192 0.16424 0.16646 0.16907 0.17152 0.17531 0.17680 0.18371 0.18554 0.18625 0.19064 0.19196 0.19452 0.19523 0.19938 0.20328 0.20564 0.20890 0.21087 0.21440 0.21641 0.21839 0.21991 0.22202 0.22310 0.22711 0.22853 0.23395 0.23508 0.24097 0.24217 0.24416 0.24949 0.25033 0.25326 0.25557 0.25715 0.26079 0.26528 0.27106 0.27323 0.27586 0.28003 0.28377 0.28920 0.29418 0.29489 0.29961 0.30049 0.30249 0.30312 0.30647 0.31246 0.31614 0.31936 0.32355 0.32897 0.33130 0.33841 0.34288 0.34531 0.34779 0.35084 0.35623 0.35731 0.36416 0.36608 0.36957 0.37598 0.37925 0.38049 0.38363 0.38843 0.39102 0.39504 0.40664 0.41735 0.42107 0.42599 0.43191 0.43255 0.44980 0.46211 0.47025 0.47472 0.48238 0.48457 0.49636 0.49969 0.51057 0.51540 0.52338 0.53125 0.53437 0.53936 0.54493 0.55317 0.55500 0.55933 0.56367 0.56867 0.57315 0.57895 0.58232 0.58358 0.58578 0.59414 0.60492 0.60796 0.61107 0.61440 0.62845 0.64042 0.64168 0.64746 0.65367 0.65689 0.66154 0.66985 0.68204 0.68230 0.68691 0.69482 0.69736 0.70068 0.70753 0.71082 0.71224 0.71689 0.71833 0.72363 0.72428 0.73185 0.73865 0.74699 0.75255 0.75576 0.75699 0.76337 0.76683 0.77321 0.77798 0.78544 0.79296 0.79401 0.80055 0.80522 0.80894 0.82439 0.82757 0.83378 0.84463 0.85206 0.85493 0.85815 0.86672 0.87202 0.88059 0.89128 0.90250 0.91325 0.91939 0.93478 0.94279 0.95047 0.95309 0.95532 0.96859 0.97740 0.98285 0.99536 1.00836 1.01522 1.02526 1.03061 1.03313 1.03895 1.04447 1.04847 1.05491 1.05917 1.06779 1.07905 1.09208 1.09440 1.11434 1.11648 1.12519 1.13116 1.14021 1.15052 1.15858 1.16555 1.17673 1.18251 1.20269 1.20693 1.21560 1.23089 1.24213 1.24680 1.26129 1.27744 1.29481 1.30864 1.31584 1.32266 1.34320 1.36513 1.37098 1.38997 1.40271 1.41158 1.41698 1.43039 1.43535 1.44709 1.45197 1.45879 1.47859 1.48813 1.49523 1.50188 1.51476 1.52462 1.52727 1.53626 1.54182 1.54587 1.55472 1.56125 1.56358 1.57042 1.57317 1.58014 1.58198 1.58370 1.59322 1.59686 1.60030 1.60444 1.61418 1.62519 1.63674 1.64099 1.65616 1.66276 1.66538 1.67306 1.67966 1.68967 1.69944 1.70542 1.71858 1.72167 1.73924 1.74179 1.75267 1.75751 1.76871 1.77299 1.77958 1.78200 1.78892 1.79893 1.80878 1.81228 1.82239 1.82525 1.83538 1.84017 1.84810 1.86699 1.87223 1.87526 1.88959 1.90084 1.90374 1.91624 1.92615 1.93384 1.94154 1.94634 1.95350 1.96103 1.96928 1.97457 1.97702 1.99105 1.99242 2.00146 2.00982 2.02820 2.02968 2.04036 2.05196 2.06418 2.07989 2.08269 2.10842 2.11144 2.12571 2.13996 2.14664 2.15881 2.16829 2.17172 2.18914 2.19804 2.21970 2.23904 2.24746 2.26413 2.28199 2.30170 2.31110 2.32958 2.33793 2.34622 2.39712 2.40926 2.41093 2.42058 2.43643 2.43926 2.44273 2.45595 2.46779 2.48772 2.49166 2.49820 2.50961 2.52420 2.53399 2.54177 2.56624 2.56820 2.57029 2.58838 2.59135 2.60873 2.62144 2.62737 2.63824 2.65083 2.65873 2.67118 2.67774 2.69079 2.70483 2.71313 2.72474 2.73164 2.73680 2.74722 2.75899 2.76478 2.77026 2.77576 2.78165 2.79414 2.80255 2.81305 2.81611 2.82233 2.83158 2.84175 2.84482 2.85019 2.86025 2.86892 2.87410 2.88199 2.88973 2.90397 2.91193 2.92282 2.93168 2.93949 2.95981 2.97378 2.99018 3.00911 3.01843 3.02530 3.03387 3.05192 3.06961 3.07971 3.09986 3.10739 3.12157 3.13796 3.14564 3.15924 3.17899 3.19175 3.20770 3.21760 3.23376 3.25465 3.25713 3.27613 3.30860 3.32047 3.36426 3.36993 3.38553 3.39765 3.41617 3.44087 3.44830 3.52456 3.54932 3.56200 3.59067 3.60042 3.61803 3.64219 3.67718 3.68982 3.77709 3.79156 3.79438 3.80965 3.82489 3.82633 3.86662 3.87298 3.89293 3.96510 4.01423 4.04096 4.04759 4.05793 4.07102 4.09247 4.10536 4.12705 4.16435 4.18307 4.22682 4.24540 4.29622 4.35257 4.37141 4.38853 4.71749 4.85275 4.85680 5.04387 5.10732 5.11002 5.20276 5.23063 5.42432 5.45870 5.47087 5.64679 5.80303 5.82241 5.89230 23.63200 23.65233 23.85158 23.88372 23.90870 23.92781 23.94247 23.95316 23.96702 23.98690 23.99807 24.01866 24.07793 24.09128 24.10111 24.10928 24.18742 24.19560 35.56970 49.90861 49.92539 49.98853 50.03872 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 -0.070017 0.053934 0.061058 -0.327932 -0.148523 0.756300 -0.667864 0.225035 -0.183433 -0.056497 -0.268876 0.373236 -0.358171 -0.308253 -0.332171 -0.089646 -0.279418 -0.597506 -0.298493 -0.309802 -0.039054 -0.251966 -0.250390 0.230280 0.191753 0.158564 0.163837 0.168585 0.170717 0.170298 0.149941 0.163841 0.181817 0.179917 0.161274 0.156795 0.194797 0.190590 0.193393 0.188640 0.176851 0.176562 -0.00000 0.9522 -4.6280 -0.7929 4.7910 -120.4311 -133.8263 -123.9002 -2.8352 -11.1319 -6.3210 5.6214 -7.7737 2.1523 -2.8352 -11.1319 -6.3210 21.8462 -64.7815 18.0454 19.9778 42.4424 15.8255 31.9903 2.0054 -34.7397 -22.8475 -4191.9880 -2509.9266 -1384.9996 128.1189 -210.5670 -28.9352 -90.5794 -90.7068 -5.1770 -1013.9252 -927.1805 -670.9417 -100.2587 -37.6782 -8.9594 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-326 APULGAR 2022-05-04T00:00:00.000 0 Electronic spectrum kresoxim_methyl CONF5 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1053.2852652 RMSD=7.752e-09 PG=C01 [X(C18H19N1O4)] 0 1.2729606079 -0.975393359 0.4078560121 0 -0.3275091312 1.7766278564 -0.7670805503 0 -1.0004376711 -0.2065726395 3.2630936599 0 0.3694612462 2.9506033667 1.023868402 0 -0.4670281238 0.8559092351 2.5728998737 0 -1.1561082762 -1.4782980548 0.3888086071 0 0.2441427465 -1.9190295377 0.7577831262 0 -1.6187253839 -0.1804975721 0.6566794712 0 -2.0264579372 -2.3905682177 -0.2126477991 0 1.6043861631 -0.7726262274 -0.9122024949 0 -2.9211773101 0.1859346032 0.3044747617 0 2.6213078167 0.178155626 -1.1280154142 0 -0.7625992216 0.8380094279 1.3245500874 0 -3.3313014275 -2.0311780766 -0.5437629133 0 -3.7794999631 -0.7362808115 -0.2892444166 0 0.9991720517 -1.4313983365 -1.9829932442 0 2.9913284756 0.4538205491 -2.443450485 0 3.2704731309 0.8749727459 0.0372185936 0 1.3934372258 -1.1334152715 -3.2901336274 0 2.3861286177 -0.1884233154 -3.527028876 0 -0.180107421 1.9781354736 0.5413890149 0 0.2571908303 2.76588331 -1.6508295595 0 -0.5950655959 -0.1624683285 4.6457043123 0 0.3311304055 -2.0059664367 1.8421389378 0 0.4638885856 -2.895104644 0.3176518973 0 -1.669534039 -3.3911310143 -0.4329684555 0 -3.2605518003 1.1961907622 0.5044735067 0 -3.9892831349 -2.7553428201 -1.0102700087 0 -4.7889234046 -0.4427584673 -0.5528695312 0 0.2204456589 -2.1619610757 -1.8189422788 0 3.7680615648 1.1909294801 -2.6196194731 0 4.0236413512 1.584689558 -0.3093765024 0 2.5366324953 1.4185349905 0.6376659722 0 3.7560940046 0.1573524218 0.706143916 0 0.9132769683 -1.6453274207 -4.1166378283 0 2.6897704624 0.0492332429 -4.5400573865 0 1.3220196666 2.8666579804 -1.4437735633 0 -0.2482690428 3.723291654 -1.5197754534 0 0.0980519788 2.3797982137 -2.6541775244 0 -1.0744334719 -1.0246839743 5.1074582913 0 -0.9437527151 0.7595345194 5.11551182 0 0.4906887154 -0.2476848284 4.7249519246 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=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.1968999999998 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:1.273,-.9754,.4079;-.3275,1.7766,-.7671;-1.0004,-.2066,3.2631;.3695,2.9506,1.0239;-.467,.8559,2.5729;-1.1561,-1.4783,.3888;.2441,-1.919,.7578;-1.6187,-.1805,.6567;-2.0265,-2.3906,-.2126;1.6044,-.7726,-.9122;-2.9212,.1859,.3045;2.6213,.1782,-1.128;-.7626,.838,1.3245;-3.3313,-2.0312,-.5438;-3.7795,-.7363,-.2892;.9992,-1.4314,-1.983;2.9913,.4538,-2.4434;3.2705,.875,.0372;1.3934,-1.1334,-3.2901;2.3861,-.1884,-3.527;-.1801,1.9781,.5414;.2572,2.7659,-1.6508;-.5951,-.1625,4.6457;.3311,-2.006,1.8421;.4639,-2.8951,.3177;-1.6695,-3.3911,-.433;-3.2606,1.1962,.5045;-3.9893,-2.7553,-1.0103;-4.7889,-.4428,-.5529;.2204,-2.162,-1.8189;3.7681,1.1909,-2.6196;4.0236,1.5847,-.3094;2.5366,1.4185,.6377;3.7561,.1574,.7061;.9133,-1.6453,-4.1166;2.6898,.0492,-4.5401;1.322,2.8667,-1.4438;-.2483,3.7233,-1.5198;.0981,2.3798,-2.6542;-1.0744,-1.0247,5.1075;-.9438,.7595,5.1155;.4907,-.2477,4.725; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/kresoxim_methyl/wat #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point kresoxim_methyl CONF5 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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 2021.4523388862 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 -0.0493842391 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.393464 0.000000 3.729853 4.541830 0.000000 4.075443 2.251996 4.105912 0.000000 3.326957 3.467370 1.374686 2.736230 0.000000 2.480655 3.552070 3.146909 4.727138 3.270109 0.000000 1.439224 4.038549 3.279950 4.878507 3.391268 1.513634 0.000000 3.009256 2.743114 2.678872 3.727131 2.464233 1.403587 2.550097 0.000000 3.643337 4.534241 4.231233 5.983102 4.553099 1.396959 2.513904 2.409645 0.000000 1.376049 3.201871 4.953647 4.374454 4.369076 3.132241 2.439950 3.633243 4.036105 0.000000 4.353179 3.225779 3.549187 4.357663 3.408441 2.427396 3.828265 1.398106 2.776023 4.783290 0.000000 2.346831 3.373560 5.704989 4.169878 4.867642 4.394709 3.688541 4.614288 5.388689 1.408791 5.724616 0.000000 2.876154 2.333501 2.214875 2.415579 1.282989 2.528980 2.989317 1.488744 3.792628 3.633157 2.474917 4.230994 0.000000 4.818660 4.855103 4.822268 6.400880 5.123760 2.430397 3.806626 2.792668 1.393347 5.106928 2.409003 6.376211 4.280311 0.000000 5.105926 4.296426 4.541243 5.703618 4.658262 2.809365 4.322599 2.423348 2.411574 5.419929 1.392732 6.519975 3.766220 1.393707 0.000000 2.449298 3.678309 5.746309 5.351606 5.304496 3.205133 2.884390 3.922501 3.634359 1.395298 4.818445 2.439872 4.381083 4.602621 5.117390 0.000000 3.622898 3.946482 6.995353 5.013024 6.106200 5.381078 4.839974 5.591580 6.184271 2.402603 6.525380 1.394014 5.332673 7.054054 7.204239 2.781143 0.000000 2.747960 3.795439 5.460466 3.701026 4.516521 5.025547 4.181428 5.040041 6.227654 2.528207 6.235602 1.504905 4.233705 7.236483 7.239119 3.815680 2.531602 0.000000 3.703325 4.218507 7.038072 6.028130 6.464821 4.489292 4.280619 5.055542 4.769385 2.414379 5.768691 2.811163 5.461713 5.538202 5.993524 1.397446 2.406127 4.316035 0.000000 4.164347 4.340803 7.587814 5.884820 6.814709 5.435531 5.093399 5.791574 5.941842 2.791009 6.556528 2.438228 5.874170 6.707058 6.985583 2.419232 1.397457 3.823184 1.390887 0.000000 3.294324 1.332076 3.585187 1.216760 2.338536 3.594828 3.926157 2.596654 4.802411 3.586647 3.283531 3.724885 1.500842 5.213653 4.584063 4.403195 4.614196 3.657549 5.180575 5.275563 0.000000 4.389433 1.449660 5.879096 2.683419 4.691736 4.916362 5.267826 4.186266 5.820001 3.857662 4.536670 3.543828 3.689113 6.092181 5.514884 4.275283 3.667341 3.937629 4.379829 4.096392 2.370147 0.000000 4.702098 5.755860 1.441487 4.872291 2.313008 4.490806 4.348070 4.118316 5.533254 6.008345 4.937454 6.617924 3.472620 6.157080 5.901153 6.934797 7.968573 6.103836 8.238592 8.699526 4.647556 6.996279 0.000000 2.001573 4.642182 2.651415 5.023805 3.059641 2.145340 1.091308 2.922257 3.150919 3.275470 4.212641 4.340175 3.090686 4.371106 4.801268 3.925308 5.611905 4.494139 5.313197 6.029465 4.222130 5.914123 3.480848 0.000000 2.085192 4.860868 4.248304 5.888969 4.474690 2.153322 1.093035 3.438214 2.595689 2.705216 4.577297 4.023598 4.056385 3.986461 4.799499 2.778837 5.022643 4.708401 4.121132 5.079636 4.920697 5.997035 5.226923 1.769817 0.000000 3.898852 5.349616 4.924427 6.818905 5.340282 2.144261 2.692050 3.390882 1.084925 4.219572 3.860807 5.624431 4.668729 2.150167 3.394237 3.655834 6.367836 6.544035 4.758410 6.023201 5.656570 6.565385 6.113237 3.331284 2.315376 0.000000 5.027708 3.249076 3.832212 4.065062 3.492557 3.405136 4.695918 2.148030 3.860323 5.436068 1.084339 6.188513 2.653410 3.394071 2.152613 5.589004 6.951789 6.555593 6.440941 7.074968 3.178355 4.414043 5.108871 4.994331 5.535798 4.945064 0.000000 5.733281 5.831508 5.804400 7.462854 6.187611 3.408100 4.663403 3.876608 2.149871 5.935480 3.394189 7.233201 5.364238 1.083966 2.154182 5.252019 7.815477 8.184161 6.066474 7.319086 6.270828 6.994769 7.087578 5.231040 4.649048 2.473609 4.294195 0.000000 6.160611 4.987562 5.382377 6.372593 5.489604 3.893128 5.406380 3.403226 3.397194 6.411891 2.149132 7.458408 4.623457 2.155881 1.083785 6.043568 8.056703 8.187704 6.796411 7.771209 5.319710 6.079816 6.685221 5.864694 5.862068 4.293934 2.477912 2.489314 0.000000 2.733928 4.113289 5.580429 5.851674 5.372936 2.690067 2.588260 3.665713 2.771465 2.160491 4.459967 3.423108 4.455081 3.775989 4.513547 1.080301 3.861362 4.687320 2.144346 3.391547 4.782469 4.930848 6.815767 3.666074 2.271959 2.646470 5.365891 4.327571 5.445400 0.000000 4.481528 4.533061 7.700514 5.284122 6.708985 6.357898 5.787633 6.452319 7.224756 3.384127 7.369278 2.136735 6.017301 8.067968 8.130835 3.866348 1.085209 2.721436 3.389839 2.153078 5.118565 3.968028 8.582161 6.476104 6.020033 7.439366 7.691644 8.850959 8.953345 4.946568 0.000000 3.825532 4.379366 6.419699 4.122656 5.385606 6.057983 5.263030 5.990447 7.239871 3.431200 7.110825 2.148266 5.112274 8.199062 8.141027 4.587504 2.626558 1.091370 4.815701 4.022271 4.306983 4.169036 6.995559 5.581798 5.756176 7.562163 7.339806 9.139699 9.046056 5.548016 2.357454 0.000000 2.716721 3.210117 4.695180 2.681980 3.617134 4.699990 4.050836 4.452445 6.004506 2.841190 5.605177 2.159477 3.419612 6.908614 6.737650 4.165784 3.260476 1.092941 4.821510 4.466503 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4.786067 7.055969 1.091973 3.380477 5.141385 6.414979 5.828295 7.697484 7.467781 6.823491 8.170282 6.417462 4.864985 5.194010 8.961344 9.527041 6.960130 7.437159 7.842792 1.788756 1.795731 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:-.4856,.2289,-1.5671;-.5395,.5032,1.8149;3.0353,1.2532,-.8845;.1261,2.6486,1.6548;2.0517,1.796,-.0922;1.233,-1.3173,-.6674;.5824,-.6841,-1.8786;1.5941,-.5618,.4591;1.5076,-2.6869,-.6735;-1.6816,-.2471,-1.0808;2.1978,-1.1838,1.556;-2.6463,.743,-.809;1.3645,.9075,.5279;2.1289,-3.3024,.4113;2.4709,-2.5493,1.5331;-1.9546,-1.5964,-.8533;-3.874,.3355,-.2893;-2.3405,2.1937,-1.0667;-3.1956,-1.9726,-.3326;-4.158,-1.0107,-.0444;.2717,1.4702,1.389;-1.6885,.9116,2.5988;3.7398,2.2918,-1.5937;1.3081,-.0627,-2.406;.2284,-1.4558,-2.567;1.2191,-3.2773,-1.5368;2.4585,-.5903,2.4253;2.332,-4.3668,.385;2.9443,-3.0199,2.3869;-1.2164,-2.3568,-1.0629;-4.6202,1.0921,-.0691;-3.1892,2.8214,-.7896;-1.4677,2.5256,-.4987;-2.1142,2.3682,-2.1234;-3.3969,-3.0227,-.1529;-5.1193,-1.2989,.3653;-2.2859,1.629,2.0372;-1.3565,1.348,3.5414;-2.2521,-.001,2.7735;4.4997,1.7706,-2.1746;4.2101,2.9818,-.8901;3.0579,2.826,-2.2586; 0.3571076 0.2380142 0.2016117 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= 9.41D-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= 1192 1191 1191 1192 1192 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1053.29061864742 -1053.35698648293 -0.066367835507 -1053.35707303565 -0.000086552719 -1053.35726934927 -0.000196313616 -1053.35729197444 -0.000022625176 -1053.35729604335 -0.000004068904 -1053.35729628797 -0.000000244626 -1053.35729633618 -0.000000048212 -1053.35729633842 -0.000000002236 -1053.35729633870 -0.000000000285 -1053.35729633903 -0.000000000321 -1053.35729634 11 1.048595659110e+03 -6.501227167982e+03 2.377856627436e+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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3.72870 3.73705 3.75163 3.75856 3.76540 3.76999 3.78832 3.79941 3.80501 3.80908 3.81222 3.82314 3.82656 3.83243 3.84166 3.84750 3.86131 3.87526 3.90135 3.90654 3.92251 3.93294 3.93740 3.96120 3.97259 3.98474 3.98932 4.02655 4.03878 4.05433 4.05676 4.08428 4.10290 4.12537 4.14516 4.14843 4.16546 4.17602 4.18103 4.18488 4.19382 4.20204 4.21008 4.21485 4.22080 4.23567 4.24311 4.24537 4.26926 4.27397 4.28856 4.29004 4.29984 4.30683 4.31570 4.32121 4.32380 4.33358 4.34379 4.34789 4.35003 4.35469 4.35861 4.36091 4.37038 4.37669 4.38609 4.40136 4.40886 4.41754 4.42397 4.43460 4.44324 4.45216 4.45920 4.46194 4.47356 4.47936 4.48029 4.48801 4.49403 4.50036 4.50353 4.50599 4.52195 4.54072 4.54554 4.54942 4.55013 4.56147 4.56740 4.57004 4.57639 4.59513 4.60427 4.61916 4.62556 4.64251 4.64944 4.66213 4.66693 4.68314 4.69710 4.72168 4.72714 4.73676 4.75531 4.76034 4.78938 4.80902 4.83520 4.84584 4.85940 4.86437 4.89962 4.93861 4.96178 4.99170 4.99520 5.02222 5.06040 5.07403 5.08645 5.10349 5.12373 5.14150 5.15843 5.20678 5.23298 5.24717 5.25592 5.30739 5.31004 5.31888 5.35247 5.35852 5.37069 5.38866 5.42365 5.44769 5.47917 5.49863 5.50674 5.53834 5.57077 5.58101 5.60038 5.63815 5.65053 5.65539 5.67402 5.70804 5.71453 5.73922 5.75348 5.78122 5.81360 5.82514 5.82938 5.83889 5.85554 5.87051 5.87728 5.89746 5.90128 5.90963 5.92886 5.93454 5.95036 5.95977 5.96906 5.97435 5.99286 6.00286 6.02394 6.05552 6.10491 6.16435 6.19185 6.20610 6.33675 6.35055 6.41384 6.41659 6.45727 6.53586 6.58324 6.62046 6.68096 6.82336 6.97068 7.05438 7.10317 7.11338 7.11965 7.14063 7.15087 7.16268 7.18607 7.19715 7.20277 7.22625 7.24169 7.27097 7.27605 7.29385 7.31367 7.32696 7.32990 7.33757 7.34511 7.35985 7.36708 7.37126 7.37388 7.38340 7.39988 7.40257 7.41326 7.43562 7.45504 7.45721 7.46400 7.47478 7.48106 7.48690 7.49772 7.52372 7.56764 7.57255 7.58606 7.61599 7.61689 7.65131 7.65666 7.66198 7.68069 7.69325 7.71609 7.72935 7.79009 7.80666 7.83346 7.87530 7.87980 7.88777 7.94728 7.95812 7.96029 7.96735 7.96988 7.97170 7.98014 7.98673 7.98977 7.99893 8.00334 8.01231 8.05232 8.10242 8.12125 8.14826 8.17173 8.22141 8.24058 8.27954 8.29466 8.31762 8.34121 8.35008 8.35376 8.37743 8.42389 8.47007 8.48129 8.49917 8.50596 8.54191 8.61890 8.76979 8.88613 9.39030 9.39916 10.29929 10.45145 10.61595 11.15121 11.27135 14.38407 14.42086 14.46257 14.46983 14.49085 14.49299 14.50194 14.50418 14.55766 14.58572 14.63239 14.68083 14.79340 14.87662 14.94518 15.07880 15.10279 15.11269 15.17587 15.23662 24.05247 24.10514 24.30096 24.32688 24.44785 24.46096 24.96346 24.96774 24.97417 24.98797 25.04811 25.18474 25.37022 25.37433 25.40521 25.40711 25.78484 25.78811 36.25906 50.25068 50.25565 50.32695 50.49479 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 -0.624766 -0.322526 -0.246367 -0.823566 -0.760087 0.631288 -0.046936 0.788267 -0.456291 0.431923 -0.510442 0.421078 0.443103 -0.459036 -0.329402 -0.423932 -0.241163 -0.589889 -0.124451 -0.420041 0.752554 -0.149198 -0.145865 0.193393 0.174741 0.150485 0.162478 0.158903 0.159014 0.176178 0.141158 0.142033 0.223198 0.173833 0.152229 0.154422 0.192366 0.171158 0.182184 0.161787 0.166186 0.169999 -0.00000 1.0297 -4.6321 -0.8697 4.8242 -120.4983 -134.2132 -123.8656 -2.9598 -10.9161 -6.4306 5.6941 -8.0209 2.3268 -2.9598 -10.9161 -6.4306 24.3118 -63.4369 17.3354 19.3960 41.7117 14.8323 31.3444 1.8080 -34.3120 -22.0043 -4196.3034 -2515.3050 -1386.4173 122.7913 -206.2075 -28.6665 -88.4864 -88.3597 -5.6249 -1019.7886 -927.5995 -672.3039 -97.2306 -36.2547 -8.3929 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-326 APULGAR 2022-05-04T00:00:00.000 0 Single Point kresoxim_methyl CONF5 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1053.3572963 RMSD=9.351e-09 Dipole=-1.010067,-1.4722706,-0.6438107 Quadrupole=-0.8493472,-4.2891289,5.1384761,2.388306,-0.0970023,-9.6607621 PG=C01 [X(C18H19N1O4)] 0 1.2729606079 -0.975393359 0.4078560121 0 -0.3275091312 1.7766278564 -0.7670805503 0 -1.0004376711 -0.2065726395 3.2630936599 0 0.3694612462 2.9506033667 1.023868402 0 -0.4670281238 0.8559092351 2.5728998737 0 -1.1561082762 -1.4782980548 0.3888086071 0 0.2441427465 -1.9190295377 0.7577831262 0 -1.6187253839 -0.1804975721 0.6566794712 0 -2.0264579372 -2.3905682177 -0.2126477991 0 1.6043861631 -0.7726262274 -0.9122024949 0 -2.9211773101 0.1859346032 0.3044747617 0 2.6213078167 0.178155626 -1.1280154142 0 -0.7625992216 0.8380094279 1.3245500874 0 -3.3313014275 -2.0311780766 -0.5437629133 0 -3.7794999631 -0.7362808115 -0.2892444166 0 0.9991720517 -1.4313983365 -1.9829932442 0 2.9913284756 0.4538205491 -2.443450485 0 3.2704731309 0.8749727459 0.0372185936 0 1.3934372258 -1.1334152715 -3.2901336274 0 2.3861286177 -0.1884233154 -3.527028876 0 -0.180107421 1.9781354736 0.5413890149 0 0.2571908303 2.76588331 -1.6508295595 0 -0.5950655959 -0.1624683285 4.6457043123 0 0.3311304055 -2.0059664367 1.8421389378 0 0.4638885856 -2.895104644 0.3176518973 0 -1.669534039 -3.3911310143 -0.4329684555 0 -3.2605518003 1.1961907622 0.5044735067 0 -3.9892831349 -2.7553428201 -1.0102700087 0 -4.7889234046 -0.4427584673 -0.5528695312 0 0.2204456589 -2.1619610757 -1.8189422788 0 3.7680615648 1.1909294801 -2.6196194731 0 4.0236413512 1.584689558 -0.3093765024 0 2.5366324953 1.4185349905 0.6376659722 0 3.7560940046 0.1573524218 0.706143916 0 0.9132769683 -1.6453274207 -4.1166378283 0 2.6897704624 0.0492332429 -4.5400573865 0 1.3220196666 2.8666579804 -1.4437735633 0 -0.2482690428 3.723291654 -1.5197754534 0 0.0980519788 2.3797982137 -2.6541775244 0 -1.0744334719 -1.0246839743 5.1074582913 0 -0.9437527151 0.7595345194 5.11551182 0 0.4906887154 -0.2476848284 4.7249519246