Gaussian 16 GINC-GALAPAGAR APULGAR Optimization ferimzone_E CONF15 octanol EM64L-G16RevC.01 6-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 37 37 68 68 526 (5D, 7F) 6-311+G(d,p) 105 105 C1[X(C15H18N4)] C1[X(C15H18N4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 236.18729999999988 0 1 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1877,1.263,.6094;.2964,.1257,.0899;1.9456,-1.201,-.7171;2.4254,1.0297,-.0524;-2.3913,.2086,.7528;-3.1555,.0801,-.4129;-1.4232,1.3294,.9129;-2.5382,-.7081,1.792;-4.0655,-.9724,-.4928;-3.0366,1.0595,-1.5435;-3.4489,-1.7486,1.6951;-4.2162,-1.8776,.5465;-1.9469,2.6057,1.4817;3.218,-1.3811,-1.0453;3.7007,.8458,-.3801;1.6139,-.0037,-.2345;4.1526,-.364,-.8885;3.6174,-2.7138,-1.5897;4.6368,1.9926,-.1782;-1.9361,-.6006,2.6866;-4.6648,-1.0842,-1.3888;-3.7033,1.9125,-1.3961;-2.0265,1.4548,-1.6499;-3.312,.5979,-2.4917;-3.556,-2.4535,2.5094;-4.9316,-2.6854,.4576;-1.1626,3.3584,1.5515;-2.7568,3.0035,.8649;-2.3648,2.4436,2.4783;5.1915,-.5103,-1.1526;-.2944,-.6867,-.0498;4.3996,-3.1646,-.9768;2.7704,-3.3957,-1.6259;4.0235,-2.6137,-2.5978;5.4378,1.7213,.5118;5.1121,2.2776,-1.1183;4.1155,2.8594,.2224; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4732832/Gau-12594.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4732832/" chk=/home/apulgar/almacen/pesticidas/unknown_mode_of_action/ferimzone_E/gaussia #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization ferimzone_E CONF15 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 14 14 14 14 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 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 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 -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 1 1 2 2 3 3 4 4 5 5 5 6 6 7 8 8 9 9 10 10 10 11 11 12 13 13 13 14 14 15 15 17 18 18 18 19 19 19 2 7 16 31 14 16 15 16 6 7 8 9 10 13 11 20 12 21 22 23 24 12 25 26 27 28 29 17 18 17 19 30 32 33 34 35 36 37 1.3407 1.2739 1.363 1.0142 1.3263 1.3329 1.3295 1.3265 1.3998 1.4897 1.3935 1.3936 1.5005 1.4922 1.3861 1.0837 1.3865 1.0838 1.0927 1.0899 1.0899 1.3873 1.0823 1.0826 1.0894 1.093 1.0928 1.3902 1.494 1.3879 1.494 1.0819 1.0912 1.088 1.0915 1.0914 1.0913 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 16 14 15 6 6 7 5 5 9 1 1 5 5 5 11 6 6 12 6 6 6 22 22 23 8 8 12 9 9 11 7 7 7 27 27 28 3 3 17 4 4 17 2 2 3 14 14 15 14 14 14 32 32 33 15 15 15 35 35 36 1 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 7 16 31 31 16 16 7 8 8 9 10 10 5 13 13 11 20 20 12 21 21 22 23 24 23 24 24 12 25 25 11 26 26 27 28 29 28 29 29 17 18 18 17 19 19 3 4 4 15 30 30 32 33 34 33 34 34 35 36 37 36 37 37 119.1252 121.4514 121.505 117.0122 116.764 116.4357 120.8861 120.2047 118.9052 118.2662 121.619 120.098 124.4296 118.4124 117.1548 120.725 119.454 119.8202 121.4055 119.1067 119.4877 111.0753 112.5695 111.0424 107.188 107.0767 107.6291 119.4134 120.0831 120.5034 119.9816 119.8282 120.1901 111.264 110.8661 110.7956 108.5569 108.6244 106.58 121.1795 117.891 120.9295 121.5473 117.4867 120.9658 114.3316 118.9919 126.6765 117.3961 121.2739 121.33 110.8262 111.2858 110.7465 108.5339 106.8554 108.4462 110.7662 110.9079 111.1647 106.8486 108.4803 108.53 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 2 2 1 1 31 31 16 16 14 14 16 16 15 15 7 7 8 8 6 6 8 8 6 6 7 7 5 5 10 10 5 5 5 9 9 9 1 1 1 5 5 5 5 5 20 20 6 6 21 21 8 8 25 25 3 3 18 18 3 3 3 17 17 17 4 4 19 19 4 4 4 17 17 17 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 2 2 7 7 16 16 16 16 14 14 16 16 15 15 16 16 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 16 31 5 13 3 4 3 4 17 18 2 4 17 19 2 3 9 10 9 10 1 13 1 13 11 20 11 20 12 21 12 21 22 23 24 22 23 24 27 28 29 27 28 29 12 25 12 25 11 26 11 26 9 26 9 26 15 30 15 30 32 33 34 32 33 34 14 30 14 30 35 36 37 35 36 37 -179.0807 -1.1839 1.0695 -179.6116 178.8291 -1.2192 0.8418 -179.2065 0.0583 -179.9609 -179.817 0.2357 0.1554 -179.7094 179.7128 -0.3421 -178.6231 -0.1134 0.6435 179.1532 -92.9221 87.7512 87.8019 -91.5249 -0.6901 179.6349 178.591 -1.0841 -0.198 179.9523 -178.7311 1.4191 -87.1644 33.043 153.7939 91.3184 -148.4741 -27.7233 0.9285 121.8462 -120.0267 -179.7028 -58.7852 59.3419 0.2704 -179.8721 179.9443 -0.1983 -0.2139 179.944 179.6353 -0.2068 0.1792 -179.9793 -179.6777 0.1639 -0.2121 179.7913 179.8077 -0.1889 -122.0589 -1.1828 119.5279 57.922 178.7981 -60.4912 0.1002 -179.9032 179.9603 -0.0431 120.3323 -121.1983 -0.3536 -59.5333 58.9361 179.7808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 545 A 526 A 828 545 1349.5945040640 37 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= 526 RedAO= T EigKep= 1.47D-06 NBF= 526 NBsUse= 525 1.00D-06 EigRej= 7.07D-07 NBFU= 525 Berny optimization. local minimum Step number 49 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00028 0.00048 0.00059 0.00348 0.00488 0.00607 0.01284 0.01681 0.01748 0.01922 0.02001 0.02107 0.02163 0.02219 0.02232 0.02250 0.02254 0.02266 0.02301 0.02352 0.02442 0.02573 0.02669 0.02765 0.04736 0.06326 0.06487 0.07019 0.07078 0.07241 0.07461 0.07504 0.07560 0.07721 0.14640 0.14962 0.15548 0.15786 0.15815 0.15928 0.15950 0.15999 0.16009 0.16010 0.16019 0.16040 0.16064 0.16110 0.16136 0.16178 0.16402 0.16775 0.21610 0.21996 0.22369 0.22793 0.23279 0.23750 0.24216 0.24578 0.24988 0.25360 0.25796 0.26480 0.27609 0.28290 0.32672 0.33013 0.33116 0.33238 0.33901 0.34296 0.34469 0.34497 0.34661 0.34669 0.34781 0.34793 0.34847 0.34923 0.34999 0.35098 0.35228 0.35532 0.35570 0.35690 0.35741 0.35873 0.36647 0.39005 0.42437 0.43022 0.44869 0.45312 0.46724 0.47389 0.48129 0.49717 0.51310 0.53783 0.56259 0.56598 0.58685 0.61980 0.88239 -1.56840973e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 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 2.57381 2.42966 2.59553 1.92014 2.52692 2.54347 2.53699 2.52563 2.66340 2.82811 2.64436 2.64447 2.84991 2.83382 2.63279 2.05042 2.63459 2.05109 2.06759 2.06878 2.06287 2.63377 2.04922 2.04987 2.06250 2.07086 2.07055 2.64107 2.83533 2.63463 2.83514 2.04485 2.06175 2.06765 2.06815 2.06796 2.06182 2.06810 2.05987 2.13967 2.10833 2.03151 2.03640 2.03058 2.10435 2.09830 2.08050 2.06345 2.11244 2.10729 2.16792 2.06416 2.05111 2.10645 2.08252 2.09419 2.11897 2.07682 2.08740 1.94392 1.94118 1.93692 1.86760 1.88816 1.88321 2.08504 2.09543 2.10271 2.09412 2.09130 2.09776 1.93750 1.92464 1.92596 1.90655 1.90421 1.86333 2.11390 2.04007 2.12921 2.12030 2.03363 2.12926 1.98631 2.08624 2.21059 2.05459 2.11323 2.11536 1.94964 1.92118 1.91983 1.90054 1.89922 1.87157 1.91975 1.95130 1.91923 1.90095 1.86994 1.90070 3.11927 -0.11774 -0.02080 3.11977 3.07954 -0.07167 0.02944 -3.12177 0.00215 -3.13937 3.13138 0.00022 0.00392 -3.13952 -3.13387 -0.00325 -3.13628 0.00389 -0.00414 3.13602 -1.31199 1.83062 1.83897 -1.30161 0.00996 -3.13853 -3.14096 -0.00627 -0.00310 3.13561 3.13991 -0.00456 -0.89711 1.18455 -3.00193 2.24302 -1.95851 0.13820 0.00552 2.12099 -2.10788 -3.13702 -1.02155 1.03276 -0.00840 3.13513 3.14014 0.00048 0.00465 -3.13955 -3.13405 0.00494 0.00113 -3.13784 3.14079 0.00181 -0.00139 3.13994 3.14013 -0.00173 -3.12070 -1.00709 1.05148 0.02097 2.13457 -2.09004 -0.00180 3.14006 -3.14145 0.00041 1.02398 3.13823 -1.03138 -2.11946 -0.00521 2.10836 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 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 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-0.00008 -0.00009 -0.00010 -0.00010 0.00000 -0.00001 -0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00013 0.00010 0.00013 0.00010 -0.00066 -0.00077 -0.00073 -0.00066 -0.00077 -0.00073 -0.00011 -0.00008 0.00007 0.00010 -0.00059 -0.00055 -0.00060 -0.00077 -0.00072 -0.00078 2.57383 2.42965 2.59554 1.92014 2.52694 2.54345 2.53697 2.52565 2.66341 2.82811 2.64435 2.64446 2.84991 2.83383 2.63280 2.05043 2.63461 2.05109 2.06759 2.06878 2.06287 2.63376 2.04922 2.04987 2.06250 2.07086 2.07054 2.64105 2.83533 2.63465 2.83514 2.04485 2.06176 2.06766 2.06813 2.06795 2.06182 2.06812 2.05987 2.13965 2.10831 2.03149 2.03640 2.03057 2.10435 2.09830 2.08050 2.06345 2.11243 2.10731 2.16794 2.06415 2.05110 2.10645 2.08253 2.09418 2.11897 2.07682 2.08739 1.94391 1.94118 1.93692 1.86760 1.88816 1.88322 2.08504 2.09542 2.10272 2.09412 2.09129 2.09777 1.93750 1.92463 1.92597 1.90655 1.90422 1.86333 2.11390 2.04006 2.12923 2.12030 2.03364 2.12925 1.98632 2.08622 2.21060 2.05460 2.11324 2.11535 1.94963 1.92114 1.91989 1.90049 1.89925 1.87158 1.91978 1.95129 1.91922 1.90098 1.86994 1.90067 3.11967 -0.11804 -0.02076 3.11980 3.07935 -0.07190 0.02991 -3.12134 0.00209 -3.13944 3.13130 0.00018 0.00394 -3.13967 -3.13377 -0.00319 -3.13627 0.00388 -0.00415 3.13599 -1.31194 1.83069 1.83903 -1.30153 0.00997 -3.13852 -3.14097 -0.00627 -0.00311 3.13561 3.13993 -0.00454 -0.89720 1.18445 -3.00201 2.24291 -1.95862 0.13810 0.00545 2.12091 -2.10796 -3.13711 -1.02165 1.03266 -0.00840 3.13511 3.14014 0.00046 0.00466 -3.13954 -3.13404 0.00494 0.00112 -3.13785 3.14079 0.00182 -0.00126 3.14004 3.14026 -0.00163 -3.12136 -1.00786 1.05075 0.02030 2.13380 -2.09077 -0.00191 3.13998 -3.14138 0.00051 1.02339 3.13769 -1.03198 -2.12023 -0.00593 2.10759 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.001456 0.000277 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.682801e-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 1 1 2 2 3 3 4 4 5 5 5 6 6 7 8 8 9 9 10 10 10 11 11 12 13 13 13 14 14 15 15 17 18 18 18 19 19 19 2 7 16 31 14 16 15 16 6 7 8 9 10 13 11 20 12 21 22 23 24 12 25 26 27 28 29 17 18 17 19 30 32 33 34 35 36 37 1.362 1.2857 1.3735 1.0161 1.3372 1.3459 1.3425 1.3365 1.4094 1.4966 1.3993 1.3994 1.5081 1.4996 1.3932 1.085 1.3942 1.0854 1.0941 1.0948 1.0916 1.3937 1.0844 1.0847 1.0914 1.0959 1.0957 1.3976 1.5004 1.3942 1.5003 1.0821 1.091 1.0942 1.0944 1.0943 1.0911 1.0944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 16 14 15 6 6 7 5 5 9 1 1 5 5 5 11 6 6 12 6 6 6 22 22 23 8 8 12 9 9 11 7 7 7 27 27 28 3 3 17 4 4 17 2 2 3 14 14 15 14 14 14 32 32 33 15 15 15 35 35 36 1 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 7 16 31 31 16 16 7 8 8 9 10 10 5 13 13 11 20 20 12 21 21 22 23 24 23 24 24 12 25 25 11 26 26 27 28 29 28 29 29 17 18 18 17 19 19 3 4 4 15 30 30 32 33 34 33 34 34 35 36 37 36 37 37 118.022 122.5938 120.7987 116.3968 116.6769 116.3437 120.5704 120.2237 119.2037 118.2271 121.0338 120.7391 124.2125 118.2675 117.52 120.6907 119.3199 119.9882 121.4079 118.9928 119.5992 111.3787 111.2216 110.9772 107.0054 108.1835 107.9001 119.4639 120.0594 120.4767 119.9843 119.8228 120.1928 111.0107 110.2737 110.3496 109.2376 109.1033 106.761 121.1178 116.8876 121.9946 121.4841 116.5183 121.9975 113.8074 119.5325 126.6575 117.7196 121.0794 121.201 111.7064 110.0754 109.9983 108.893 108.8172 107.2329 109.9937 111.8013 109.9637 108.9165 107.1398 108.9022 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 2 2 1 1 31 31 16 16 14 14 16 16 15 15 7 7 8 8 6 6 8 8 6 6 7 7 5 5 10 10 5 5 5 9 9 9 1 1 1 5 5 5 5 5 20 20 6 6 21 21 8 8 25 25 3 3 18 18 3 3 3 17 17 17 4 4 19 19 4 4 4 17 17 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 2 2 7 7 16 16 16 16 14 14 16 16 15 15 16 16 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 16 31 5 13 3 4 3 4 17 18 2 4 17 19 2 3 9 10 9 10 1 13 1 13 11 20 11 20 12 21 12 21 22 23 24 22 23 24 27 28 29 27 28 29 12 25 12 25 11 26 11 26 9 26 9 26 15 30 15 30 32 33 34 32 33 34 14 30 14 30 35 36 37 35 36 178.7212 -6.7459 -1.1918 178.7496 176.4444 -4.1066 1.6865 -178.8645 0.1231 -179.8728 179.4148 0.0124 0.2244 -179.8812 -179.5578 -0.1861 -179.6954 0.2227 -0.2375 179.6806 -75.1714 104.8867 105.3652 -74.5766 0.5708 -179.8246 -179.9639 -0.3593 -0.1779 179.6572 179.9038 -0.2612 -51.4007 67.8696 -171.9979 128.5153 -112.2144 7.9181 0.3165 121.5239 -120.7727 -179.7381 -58.5307 59.1728 -0.4811 179.6294 179.9169 0.0275 0.2664 -179.883 -179.5676 0.283 0.0649 -179.7851 179.9539 0.1039 -0.0797 179.9052 179.9159 -0.0991 -178.8028 -57.7022 60.2454 1.2014 122.3019 -119.7504 -0.1032 179.9119 -179.9917 0.0233 58.6698 179.8075 -59.0936 -121.4363 -0.2987 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0310843081 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.18729999999988 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1877,1.263,.6094;.2964,.1257,.0899;1.9456,-1.201,-.7171;2.4254,1.0297,-.0524;-2.3913,.2086,.7528;-3.1555,.0801,-.4129;-1.4232,1.3294,.9129;-2.5382,-.7081,1.792;-4.0655,-.9724,-.4928;-3.0365,1.0595,-1.5435;-3.4489,-1.7486,1.6951;-4.2163,-1.8776,.5465;-1.9469,2.6057,1.4817;3.218,-1.3811,-1.0453;3.7007,.8458,-.3801;1.6139,-.0036,-.2345;4.1526,-.364,-.8885;3.6174,-2.7138,-1.5897;4.6368,1.9926,-.1781;-1.9361,-.6006,2.6866;-4.6648,-1.0842,-1.3888;-3.7033,1.9125,-1.3961;-2.0265,1.4548,-1.6499;-3.312,.5979,-2.4917;-3.556,-2.4535,2.5094;-4.9316,-2.6854,.4576;-1.1626,3.3584,1.5515;-2.7568,3.0035,.8649;-2.3648,2.4436,2.4783;5.1915,-.5103,-1.1526;-.2944,-.6867,-.0498;4.3996,-3.1646,-.9768;2.7703,-3.3957,-1.6259;4.0235,-2.6137,-2.5978;5.4378,1.7213,.5117;5.1121,2.2776,-1.1183;4.1155,2.8594,.2224; 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5.586389 7.357615 8.235536 6.095862 8.356232 7.814879 9.491029 4.946160 0.000000 3.290511 3.709198 5.475075 5.233224 2.810139 2.162052 2.808243 4.146240 3.299538 1.094121 4.837844 4.494969 3.303015 6.599170 6.404550 4.722367 7.047910 7.629498 7.268460 4.877858 3.554368 0.000000 2.965680 2.700636 3.951697 4.225676 2.914356 2.160581 3.027420 4.218324 3.206062 1.094751 4.835220 4.424300 4.130147 5.039056 5.259219 3.474605 5.645238 5.952984 6.343303 4.987468 3.402523 1.759601 0.000000 4.410198 4.309548 5.548252 5.990121 3.439278 2.155169 4.020847 4.587409 2.625063 1.091622 4.823451 4.016242 4.838066 6.640178 7.016383 5.204208 7.342661 7.370353 8.074986 5.543358 2.360034 1.770359 1.767694 0.000000 5.515116 5.478725 6.842322 7.729191 3.407846 3.904391 4.649491 2.151856 3.400137 5.412477 1.084401 2.156734 5.290524 8.113790 8.874434 6.668817 9.089893 8.637909 10.098268 2.478713 4.294118 5.902359 5.899370 5.888069 0.000000 6.194377 5.926791 7.034334 8.249496 3.877729 3.413369 5.374084 3.393133 2.150482 4.677775 2.154018 1.084743 6.204178 8.283342 9.337223 7.065443 9.396842 8.618856 10.659672 4.292852 2.469743 5.398229 5.294361 4.684074 2.489257 0.000000 2.502400 3.863191 6.026352 4.680434 3.488987 4.426529 2.147940 4.222439 5.702889 4.492908 5.555030 6.180417 1.091429 7.046830 5.943147 4.776403 7.052659 8.415365 6.355958 4.026444 6.517759 3.858579 4.594658 5.506965 6.276144 7.247008 0.000000 3.122094 4.290227 6.545535 5.689654 2.828930 3.440165 2.142081 3.655309 4.577620 3.559343 4.752021 5.134104 1.095851 7.713181 7.007341 5.461506 7.958585 8.951053 7.620164 3.812053 5.302244 2.818519 4.068007 4.417902 5.561506 6.139191 1.783330 0.000000 3.118608 4.277345 6.512843 5.723567 2.834653 4.000552 2.142908 3.044170 4.996282 4.618236 4.288474 5.122697 1.095686 7.690440 7.039279 5.456615 7.964117 8.908773 7.681125 2.698996 5.940394 4.181131 4.989181 5.578582 4.849359 6.127620 1.781710 1.758959 0.000000 6.000204 5.117940 3.361428 3.367573 7.869101 8.071856 7.236461 8.593352 8.960654 7.686806 9.427639 9.595861 8.327247 2.164621 2.162808 3.745834 1.082088 2.772802 2.771509 8.685567 9.336103 8.052734 6.630820 8.299079 10.108724 10.390351 8.044905 8.999917 9.007939 0.000000 2.074777 1.016095 2.390435 3.235328 2.398732 2.732563 2.502839 3.108421 3.603960 3.142713 3.903057 4.108589 3.995753 3.724533 4.315056 2.039573 4.551138 4.659679 5.636050 3.539011 4.305235 3.745873 2.614818 3.995832 4.736559 5.039571 4.444094 4.553025 4.496055 5.611955 0.000000 6.823410 5.605598 3.340738 4.783077 8.065824 8.069410 7.875449 8.607037 8.612642 7.880768 9.113028 9.114284 9.210456 2.156943 4.035355 4.438845 2.650075 1.091034 5.085450 8.842385 8.863485 8.536234 6.870081 8.313437 9.702531 9.707215 9.201955 9.842307 9.804926 2.435932 5.670469 0.000000 6.156944 4.857911 2.706029 4.722814 7.015304 7.101052 7.045360 7.336065 7.491023 7.221525 7.712546 7.785830 8.453565 2.139011 4.412547 3.976201 3.257117 1.094153 5.725329 7.555645 7.831527 7.978440 6.336648 7.697046 8.195665 8.320792 8.605849 9.127833 8.905537 3.543940 4.678053 1.777810 0.000000 6.187088 4.870781 2.722143 4.720563 7.007823 6.779522 7.067395 7.596076 7.173204 6.583609 7.943745 7.742392 8.493872 2.138238 4.401292 3.985520 3.242146 1.094416 5.708127 8.018546 7.302995 7.367075 5.626823 6.878141 8.596867 8.264767 8.660949 8.995452 9.115152 3.520537 4.705875 1.777183 1.761939 0.000000 4.993256 4.939154 4.712035 2.708492 7.407850 8.021068 6.223647 8.164126 9.244026 7.648494 9.366282 9.854898 6.743491 4.408174 2.138017 3.965481 3.248493 5.718910 1.094319 7.962104 9.855255 7.561479 6.793458 8.530021 10.044333 10.849846 6.062515 7.505460 7.373502 3.534533 5.855294 5.781339 6.226443 6.454434 0.000000 6.031839 5.659582 4.776798 3.343311 8.332467 8.711524 7.310862 9.170912 9.849341 8.180504 10.252608 10.561553 8.027893 4.038484 2.158047 4.431880 2.649676 5.087906 1.091070 9.118403 10.315252 8.223857 7.194249 8.915964 10.978308 11.492285 7.446233 8.698188 8.752080 2.436900 6.468223 4.872144 5.794001 5.772916 1.778235 0.000000 5.020012 4.939481 4.712294 2.710951 7.382441 7.718226 6.234742 8.378849 8.966351 7.032235 9.535452 9.797428 6.782625 4.405340 2.137695 3.968084 3.244654 5.714026 1.094393 8.384519 9.418326 6.898526 6.121379 7.781145 10.351732 10.782564 6.133947 7.331696 7.612841 3.528627 5.861550 5.781143 6.463073 6.201459 1.760998 1.778137 0.000000 C15H18N4 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 0 236.18729999999988 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3183,-1.4767,-.2139;.232,-.231,-.1883;1.9412,1.2753,-.1972;2.4127,-1.0692,-.0325;-2.5304,-.398,-.2056;-2.7479,.3155,.9902;-1.6005,-1.5703,-.2341;-3.1926,-.0231,-1.3799;-3.6324,1.3996,.9626;-2.0494,-.0771,2.2679;-4.0644,1.0635,-1.3887;-4.2841,1.7758,-.2111;-2.2119,-2.9384,-.2911;3.2497,1.5449,-.1418;3.7252,-.7913,.0189;1.5886,-.0224,-.1396;4.1942,.5206,-.0323;3.6479,2.9902,-.2026;4.654,-1.9636,.1363;-3.0164,-.5845,-2.2916;-3.8134,1.9543,1.8778;-2.1768,-1.1427,2.4809;-.9727,.1103,2.2045;-2.4391,.4889,3.1161;-4.5676,1.3488,-2.306;-4.9631,2.6217,-.2037;-1.4412,-3.7112,-.303;-2.8689,-3.097,.5715;-2.8355,-3.0401,-1.1862;5.2531,.7394,.0109;-.3491,.5966,-.2878;4.7317,3.1118,-.1722;3.2658,3.4467,-1.1206;3.2078,3.5354,.6381;4.5119,-2.64,-.7121;5.6988,-1.6512,.1685;4.4257,-2.5318,1.0435; 0.6740797 0.2006916 0.1733852 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= 544 544 544 544 544 MxSgAt= 37 MxSgA2= 37. 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= 526 RedAO= T EigKep= 1.39D-06 NBF= 526 NBsUse= 525 1.00D-06 EigRej= 6.08D-07 NBFU= 525 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= 543 543 543 543 543 MxSgAt= 37 MxSgA2= 37. 1 -1.58431900e-01 6.92857469e-01 2.21981492e-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 7 7 7 7 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 0.005004338 0.011707961 0.002854419 -0.002757751 -0.007971626 -0.002568172 -0.007268077 -0.009479698 -0.001731039 -0.002190774 0.009398609 0.003941243 0.001546412 0.000548253 0.000126700 -0.000268315 0.001549742 -0.002218234 -0.009136435 0.002002263 0.003093358 0.002478649 0.000078590 0.004824625 -0.002705505 -0.001080330 -0.003855199 0.000884456 0.001983427 -0.003745197 -0.000248520 -0.003342268 0.003709898 -0.003573316 -0.003837260 -0.000543510 -0.000929989 0.004604840 0.001543855 0.006510916 -0.004344469 -0.002755924 0.008031334 0.001918518 -0.001038355 -0.002139467 0.000533514 0.000427360 0.004436642 -0.000446575 -0.001157333 0.000708708 -0.004216250 -0.001654914 0.002706677 0.003835031 0.000789943 0.000869106 0.000438973 0.000730246 -0.000583385 0.000028351 -0.001200096 -0.001212667 0.001708733 0.000904502 0.001885102 0.000280262 0.000637176 -0.000804062 -0.001059477 -0.001362831 -0.000144166 -0.001011002 0.001144215 -0.000973186 -0.001241996 -0.000155771 0.001723543 0.000740855 -0.000180534 -0.001609253 -0.000076132 -0.001496834 -0.000911365 -0.001129512 0.001822489 0.000739446 -0.000179429 -0.000235761 -0.001577660 -0.001732895 -0.000195201 0.001694686 -0.000388754 0.001553329 -0.001856431 -0.000593628 0.000233787 0.000828324 0.000819295 -0.001978008 0.001511111 -0.001111186 0.001378618 0.000766145 0.000027336 -0.002243449 -0.001435269 0.001037935 0.000600598 0.011707961 0.003055674 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -801.706171046742 -801.706172218338 -0.000001171595 -801.706172227299 -0.000000008962 -801.706172229830 -0.000000002531 -801.706172230508 -0.000000000678 -801.706172230693 -0.000000000185 -801.706172230688 0.000000000005 -801.706172231 7 7.980972512476e+02 -4.561809417467e+03 1.612901575966e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324016244 LenY= 11323718674 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) PT104077.700S Mon Feb 6 17:58:06 2023 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 N N N N 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 -0.026126 -0.208085 -0.042414 -0.218401 0.534319 0.041175 -0.475566 -0.070170 -0.183605 -0.705809 -0.307701 -0.035849 -0.573311 0.445807 0.610304 -0.319364 -0.530110 -0.560045 -0.598543 0.152814 0.151646 0.187072 0.157340 0.162534 0.157912 0.156984 0.168945 0.173233 0.175902 0.153739 0.379904 0.179148 0.164258 0.181350 0.178133 0.177671 0.164909 -0.00000 -14.36634 -14.34858 -14.30873 -14.30569 -10.27690 -10.22848 -10.22787 -10.21889 -10.19099 -10.18761 -10.17991 -10.17686 -10.17540 -10.17456 -10.16795 -10.16421 -10.16373 -10.16252 -10.16157 -1.03552 -0.98001 -0.89633 -0.87674 -0.85476 -0.79200 -0.77675 -0.75813 -0.74256 -0.72206 -0.70174 -0.68825 -0.63639 -0.63238 -0.61262 -0.59485 -0.56961 -0.53471 -0.53120 -0.51434 -0.48132 -0.47745 -0.47160 -0.46013 -0.44016 -0.42690 -0.42548 -0.41935 -0.41653 -0.41351 -0.40726 -0.40448 -0.40132 -0.39231 -0.38858 -0.38596 -0.37406 -0.36789 -0.36068 -0.35235 -0.34664 -0.31947 -0.29987 -0.28931 -0.28496 -0.26094 -0.25589 -0.25213 -0.21785 -0.04060 -0.03101 -0.01729 -0.01540 0.00285 0.01272 0.01681 0.01990 0.02387 0.02765 0.03507 0.04193 0.04249 0.04641 0.05030 0.05119 0.05696 0.06224 0.06816 0.07001 0.07159 0.07714 0.07845 0.08052 0.08690 0.08842 0.09525 0.09799 0.10355 0.10655 0.11125 0.11191 0.11590 0.12021 0.12353 0.12835 0.13144 0.13611 0.13949 0.14247 0.14532 0.15006 0.15527 0.15612 0.16107 0.16430 0.16530 0.17175 0.17521 0.17833 0.18074 0.18506 0.18666 0.18790 0.19070 0.19508 0.19790 0.20096 0.20273 0.20563 0.20875 0.21527 0.21874 0.21980 0.22227 0.22683 0.22811 0.23175 0.23234 0.23508 0.23890 0.24243 0.24683 0.24838 0.25049 0.25444 0.25962 0.26404 0.26542 0.26794 0.27091 0.27422 0.27519 0.28145 0.28529 0.28715 0.29082 0.29884 0.29978 0.30158 0.31071 0.31277 0.31873 0.32230 0.32632 0.33055 0.33261 0.33801 0.34280 0.35265 0.35597 0.36117 0.37099 0.37177 0.37850 0.38819 0.39197 0.39758 0.40807 0.41281 0.41818 0.42607 0.42753 0.43884 0.44630 0.45225 0.46049 0.46716 0.47890 0.48309 0.48495 0.49101 0.49907 0.50493 0.52095 0.52378 0.53968 0.55157 0.55505 0.55805 0.56765 0.56850 0.57257 0.58129 0.58771 0.59192 0.59751 0.60072 0.60657 0.61075 0.61591 0.61854 0.62680 0.63416 0.63917 0.64108 0.65490 0.65785 0.66141 0.67024 0.67713 0.67996 0.68633 0.69715 0.70461 0.70896 0.71170 0.71486 0.72249 0.72325 0.73565 0.73700 0.74261 0.74668 0.74923 0.75552 0.76131 0.77407 0.78259 0.78751 0.79996 0.81262 0.82061 0.83129 0.83599 0.84083 0.84769 0.84885 0.85473 0.86528 0.87965 0.89206 0.89760 0.90850 0.92022 0.92636 0.93988 0.94249 0.94796 0.96146 0.96236 0.97241 0.97408 0.98120 0.98865 0.99785 1.00119 1.01173 1.01800 1.02091 1.03066 1.03544 1.04325 1.04950 1.05885 1.07815 1.08187 1.10332 1.10795 1.11116 1.12704 1.15493 1.16125 1.19435 1.21689 1.22674 1.24215 1.24394 1.25448 1.27382 1.31506 1.32220 1.34413 1.34801 1.36360 1.37191 1.37442 1.38478 1.40964 1.41579 1.42963 1.44176 1.45907 1.46156 1.46511 1.47976 1.48580 1.49936 1.50494 1.50712 1.51021 1.51922 1.52799 1.54873 1.55385 1.56061 1.56472 1.56767 1.57167 1.57416 1.58557 1.58942 1.59881 1.61185 1.61687 1.62093 1.62523 1.62884 1.64860 1.65708 1.67125 1.67593 1.69090 1.69891 1.70364 1.71160 1.73307 1.75158 1.75387 1.75636 1.77117 1.78022 1.78556 1.79878 1.80833 1.81905 1.82764 1.83211 1.83324 1.84158 1.85519 1.86335 1.88248 1.89191 1.90816 1.92701 1.92781 1.93816 1.94797 1.95292 1.96023 1.96678 1.98516 2.00817 2.01411 2.02454 2.04098 2.05169 2.05476 2.06186 2.07189 2.08336 2.10448 2.13536 2.15185 2.16544 2.17984 2.18610 2.20859 2.20871 2.22827 2.23372 2.23519 2.25154 2.26325 2.30427 2.31621 2.34000 2.35778 2.36144 2.37863 2.39870 2.40521 2.41154 2.41714 2.42199 2.45200 2.46118 2.46571 2.47384 2.48230 2.49275 2.51400 2.51726 2.52903 2.53266 2.53989 2.54220 2.55539 2.55924 2.57524 2.58112 2.59100 2.61030 2.61516 2.63787 2.64266 2.64399 2.66356 2.67259 2.68042 2.68603 2.70072 2.70783 2.71499 2.71956 2.73474 2.73747 2.75074 2.75611 2.77056 2.77872 2.78350 2.79868 2.80710 2.82210 2.83104 2.84066 2.86545 2.87303 2.88066 2.90438 2.91944 2.92909 2.94004 2.94908 2.95524 2.96053 2.97420 2.99012 3.00768 3.01733 3.02256 3.03027 3.04975 3.08521 3.11280 3.14119 3.18169 3.20678 3.21124 3.24945 3.27942 3.30127 3.35310 3.37727 3.39551 3.42107 3.44942 3.49578 3.54029 3.54846 3.58180 3.63531 3.68343 3.69661 3.77788 3.79699 3.79970 3.80071 3.80954 3.82576 3.83934 3.86569 3.87120 3.89910 3.90969 3.94332 3.96537 3.98201 4.03355 4.03597 4.04787 4.11408 4.17532 4.21479 4.25018 4.27503 4.34873 4.37726 4.43829 4.53625 4.59545 4.81545 4.85084 5.10977 5.32542 5.52070 23.61644 23.76021 23.89972 23.90467 23.91997 23.92683 23.96767 23.97744 23.99166 24.00669 24.02847 24.08685 24.09778 24.10952 24.18767 35.57181 35.60437 35.70001 35.72584 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 N N N N 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 -0.061552 -0.182074 -0.068571 -0.220319 0.701320 -0.123308 -0.291892 -0.119710 -0.313562 -0.704096 -0.216106 -0.067326 -0.608546 0.445787 0.578721 -0.326734 -0.617729 -0.507664 -0.516245 0.156887 0.151952 0.176665 0.179512 0.161652 0.160320 0.159627 0.170172 0.176763 0.179321 0.155277 0.368060 0.163600 0.173905 0.174753 0.174587 0.161549 0.175004 -0.00000 -2.01405583e-01 7.69964227e-01 1.72199723e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5119 1.9571 0.4377 2.0697 -87.5744 -111.1102 -108.6987 2.9944 1.6115 0.9624 14.8867 -8.6491 -6.2376 2.9944 1.6115 0.9624 108.7108 7.1499 -0.0157 -2.8138 27.0032 -7.9003 -21.4118 1.0707 2.4359 -4.4646 -6027.7607 -1727.9418 -618.1271 -95.2951 58.5143 43.4742 4.9234 11.2926 7.9266 -1208.5980 -1157.4011 -389.9233 -6.5237 -6.6968 -14.3847 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -801.7061722 8.011E-9 5.254E-6 9.7408981,-6.776148,-2.9647502,-0.9413499,-4.8887356,0.0176342 C01 [X(C15H18N4)] -0.2633419 -0.6583729 -0.4003224 -0.000001769 0.000011396 0.000003914 0.000001287 -0.000005227 -0.000009944 -0.000007755 0.000006788 -0.000003034 0.000013960 0.000004358 -0.000000289 0.000000075 0.000000663 0.000006296 -0.000004016 -0.000004032 -0.000004502 0.000004761 -0.000003844 -0.000003823 0.000002079 0.000007237 -0.000000254 0.000000900 0.000009070 -0.000000708 0.000002846 0.000002224 -0.000000372 -0.000005108 -0.000000264 -0.000003411 -0.000000900 0.000001196 0.000007492 0.000001936 0.000002861 0.000006364 0.000011685 -0.000002150 0.000004927 -0.000008800 -0.000001465 0.000018411 -0.000002526 -0.000017780 -0.000005978 -0.000002016 -0.000009868 -0.000011689 -0.000013473 -0.000001307 -0.000009195 -0.000002432 0.000000360 0.000010547 0.000000137 0.000001341 0.000000722 -0.000001663 0.000003402 0.000001177 0.000000968 0.000004074 0.000002889 -0.000001352 0.000002264 0.000001576 0.000000370 0.000003834 0.000001190 -0.000000757 0.000003399 0.000000888 -0.000002521 0.000004776 -0.000000406 0.000003433 0.000000439 0.000001001 0.000003463 0.000003447 -0.000000089 0.000002241 0.000000784 -0.000001281 -0.000001728 -0.000003020 -0.000002036 0.000000096 -0.000000572 0.000004330 -0.000001667 -0.000003765 0.000000770 -0.000001249 -0.000002552 0.000000916 -0.000001121 -0.000003699 0.000000502 0.000003634 -0.000006479 -0.000005367 0.000002032 -0.000004940 -0.000005228 0.000004949 -0.000002951 -0.000006305 236.18729999999988 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2213,1.2982,.8073;.2613,.1735,.2097;1.8739,-1.1607,-.6905;2.3964,1.094,-.0667;-2.4302,.2141,.8522;-2.9161,-.0128,-.4512;-1.4674,1.3275,1.1225;-2.8532,-.5952,1.9125;-3.8194,-1.0634,-.6473;-2.4779,.8527,-1.6059;-3.7482,-1.6408,1.6958;-4.2323,-1.8733,.4097;-1.9983,2.5519,1.8065;3.1315,-1.3392,-1.1082;3.6583,.9066,-.4847;1.5699,.0509,-.1893;4.0745,-.3113,-1.0208;3.4749,-2.6872,-1.6705;4.5903,2.0741,-.3463;-2.472,-.4057,2.9105;-4.2059,-1.2457,-1.645;-2.6029,1.9154,-1.3777;-1.4194,.6974,-1.8382;-3.0552,.6271,-2.5045;-4.0645,-2.2653,2.5239;-4.9322,-2.6819,.2282;-1.2108,3.2946,1.9463;-2.8107,2.9933,1.2182;-2.4213,2.2898,2.7827;5.0924,-.4569,-1.3576;-.3202,-.654,.1118;4.5238,-2.7464,-1.9648;3.2701,-3.4662,-.93;2.8506,-2.8983,-2.5443;4.652,2.3814,.7021;5.593,1.837,-.705;4.2048,2.9289,-.9108; Gaussian 16 GINC-GALAPAGAR APULGAR Optimization ferimzone_E CONF15 octanol EM64L-G16RevC.01 105 C1[X(C15H18N4)] 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 0 236.18729999999988 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2213,1.2982,.8073;.2613,.1735,.2097;1.8739,-1.1607,-.6905;2.3964,1.094,-.0667;-2.4302,.2141,.8522;-2.9161,-.0128,-.4512;-1.4674,1.3275,1.1225;-2.8532,-.5952,1.9125;-3.8194,-1.0634,-.6473;-2.4779,.8527,-1.6059;-3.7482,-1.6408,1.6958;-4.2323,-1.8733,.4097;-1.9983,2.5519,1.8065;3.1315,-1.3392,-1.1082;3.6583,.9066,-.4847;1.5699,.0509,-.1893;4.0745,-.3113,-1.0208;3.4749,-2.6872,-1.6705;4.5903,2.0741,-.3463;-2.472,-.4057,2.9105;-4.2059,-1.2457,-1.645;-2.6029,1.9154,-1.3777;-1.4194,.6974,-1.8382;-3.0552,.6271,-2.5045;-4.0645,-2.2653,2.5239;-4.9322,-2.6819,.2282;-1.2108,3.2946,1.9463;-2.8107,2.9933,1.2182;-2.4213,2.2898,2.7827;5.0924,-.4569,-1.3576;-.3202,-.654,.1118;4.5238,-2.7464,-1.9648;3.2701,-3.4662,-.93;2.8506,-2.8983,-2.5443;4.652,2.3814,.7021;5.593,1.837,-.705;4.2048,2.9289,-.9108; Optimization ferimzone_E CONF15 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 14 14 14 14 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 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 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 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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/unknown_mode_of_action/ferimzone_E/gaussian/octanol/CONF15/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 1 1 2 2 3 3 4 4 5 5 5 6 6 7 8 8 9 9 10 10 10 11 11 12 13 13 13 14 14 15 15 17 18 18 18 19 19 19 2 7 16 31 14 16 15 16 6 7 8 9 10 13 11 20 12 21 22 23 24 12 25 26 27 28 29 17 18 17 19 30 32 33 34 35 36 37 1.362 1.2857 1.3735 1.0161 1.3372 1.3459 1.3425 1.3365 1.4094 1.4966 1.3993 1.3994 1.5081 1.4996 1.3932 1.085 1.3942 1.0854 1.0941 1.0948 1.0916 1.3937 1.0844 1.0847 1.0914 1.0959 1.0957 1.3976 1.5004 1.3942 1.5003 1.0821 1.091 1.0942 1.0944 1.0943 1.0911 1.0944 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 1 1 16 14 15 6 6 7 5 5 9 1 1 5 5 5 11 6 6 12 6 6 6 22 22 23 8 8 12 9 9 11 7 7 7 27 27 28 3 3 17 4 4 17 2 2 3 14 14 15 14 14 14 32 32 33 15 15 15 35 35 36 1 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 7 16 31 31 16 16 7 8 8 9 10 10 5 13 13 11 20 20 12 21 21 22 23 24 23 24 24 12 25 25 11 26 26 27 28 29 28 29 29 17 18 18 17 19 19 3 4 4 15 30 30 32 33 34 33 34 34 35 36 37 36 37 37 118.022 122.5938 120.7987 116.3968 116.6769 116.3437 120.5704 120.2237 119.2037 118.2271 121.0338 120.7391 124.2125 118.2675 117.52 120.6907 119.3199 119.9882 121.4079 118.9928 119.5992 111.3787 111.2216 110.9772 107.0054 108.1835 107.9001 119.4639 120.0594 120.4767 119.9843 119.8228 120.1928 111.0107 110.2737 110.3496 109.2376 109.1033 106.761 121.1178 116.8876 121.9946 121.4841 116.5183 121.9975 113.8074 119.5325 126.6575 117.7196 121.0794 121.201 111.7064 110.0754 109.9983 108.893 108.8172 107.2329 109.9937 111.8013 109.9637 108.9165 107.1398 108.9022 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 7 2 2 1 1 31 31 16 16 14 14 16 16 15 15 7 7 8 8 6 6 8 8 6 6 7 7 5 5 10 10 5 5 5 9 9 9 1 1 1 5 5 5 5 5 20 20 6 6 21 21 8 8 25 25 3 3 18 18 3 3 3 17 17 17 4 4 19 19 4 4 4 17 17 17 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 2 2 7 7 16 16 16 16 14 14 16 16 15 15 16 16 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 16 31 5 13 3 4 3 4 17 18 2 4 17 19 2 3 9 10 9 10 1 13 1 13 11 20 11 20 12 21 12 21 22 23 24 22 23 24 27 28 29 27 28 29 12 25 12 25 11 26 11 26 9 26 9 26 15 30 15 30 32 33 34 32 33 34 14 30 14 30 35 36 37 35 36 37 178.7212 -6.7459 -1.1918 178.7496 176.4444 -4.1066 1.6865 -178.8645 0.1231 -179.8728 179.4148 0.0124 0.2244 -179.8812 -179.5578 -0.1861 -179.6954 0.2227 -0.2375 179.6806 -75.1714 104.8867 105.3652 -74.5766 0.5708 -179.8246 -179.9639 -0.3593 -0.1779 179.6572 179.9038 -0.2612 -51.4007 67.8696 -171.9979 128.5153 -112.2144 7.9181 0.3165 121.5239 -120.7727 -179.7381 -58.5307 59.1728 -0.4811 179.6294 179.9169 0.0275 0.2664 -179.883 -179.5676 0.283 0.0649 -179.7851 179.9539 0.1039 -0.0797 179.9052 179.9159 -0.0991 -178.8028 -57.7022 60.2454 1.2014 122.3019 -119.7504 -0.1032 179.9119 -179.9917 0.0233 58.6698 179.8075 -59.0936 -121.4363 -0.2987 120.8002 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00026 0.00044 0.00067 0.00214 0.00359 0.00553 0.00921 0.01293 0.01509 0.01619 0.01718 0.01746 0.01835 0.02042 0.02129 0.02164 0.02355 0.02466 0.02512 0.02609 0.02660 0.02758 0.02772 0.02906 0.05119 0.05264 0.05408 0.05425 0.05575 0.05636 0.05647 0.05654 0.05802 0.06638 0.10877 0.11428 0.11679 0.12125 0.12149 0.12212 0.12249 0.12258 0.12426 0.12513 0.13648 0.14086 0.14197 0.14454 0.14593 0.14679 0.14757 0.14919 0.17193 0.17430 0.18750 0.19161 0.19277 0.19485 0.19746 0.20284 0.21106 0.21372 0.22050 0.22155 0.24144 0.24999 0.28737 0.29988 0.30244 0.31178 0.31766 0.31869 0.32665 0.32894 0.33038 0.33147 0.33164 0.33603 0.33612 0.33741 0.34202 0.34270 0.34309 0.34433 0.34596 0.35346 0.35481 0.35527 0.35691 0.35748 0.36255 0.37947 0.40972 0.42376 0.44298 0.45382 0.45687 0.45941 0.46071 0.46900 0.49823 0.50219 0.53555 0.57769 0.72976 Angle between quadratic step and forces= 80.56 degrees. 1 2 0.00053032 0.00000029 0.00000027 0.00000002 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 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 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 2.57381 2.42966 2.59553 1.92014 2.52692 2.54347 2.53699 2.52563 2.66340 2.82811 2.64436 2.64447 2.84991 2.83382 2.63279 2.05042 2.63459 2.05109 2.06759 2.06878 2.06287 2.63377 2.04922 2.04987 2.06250 2.07086 2.07055 2.64107 2.83533 2.63463 2.83514 2.04485 2.06175 2.06765 2.06815 2.06796 2.06182 2.06810 2.05987 2.13967 2.10833 2.03151 2.03640 2.03058 2.10435 2.09830 2.08050 2.06345 2.11244 2.10729 2.16792 2.06416 2.05111 2.10645 2.08252 2.09419 2.11897 2.07682 2.08740 1.94392 1.94118 1.93692 1.86760 1.88816 1.88321 2.08504 2.09543 2.10271 2.09412 2.09130 2.09776 1.93750 1.92464 1.92596 1.90655 1.90421 1.86333 2.11390 2.04007 2.12921 2.12030 2.03363 2.12926 1.98631 2.08624 2.21059 2.05459 2.11323 2.11536 1.94964 1.92118 1.91983 1.90054 1.89922 1.87157 1.91975 1.95130 1.91923 1.90095 1.86994 1.90070 3.11927 -0.11774 -0.02080 3.11977 3.07954 -0.07167 0.02944 -3.12177 0.00215 -3.13937 3.13138 0.00022 0.00392 -3.13952 -3.13387 -0.00325 -3.13628 0.00389 -0.00414 3.13602 -1.31199 1.83062 1.83897 -1.30161 0.00996 -3.13853 -3.14096 -0.00627 -0.00310 3.13561 3.13991 -0.00456 -0.89711 1.18455 -3.00193 2.24302 -1.95851 0.13820 0.00552 2.12099 -2.10788 -3.13702 -1.02155 1.03276 -0.00840 3.13513 3.14014 0.00048 0.00465 -3.13955 -3.13405 0.00494 0.00113 -3.13784 3.14079 0.00181 -0.00139 3.13994 3.14013 -0.00173 -3.12070 -1.00709 1.05148 0.02097 2.13457 -2.09004 -0.00180 3.14006 -3.14145 0.00041 1.02398 3.13823 -1.03138 -2.11946 -0.00521 2.10836 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 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 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-0.00001 -0.00001 0.00000 0.00005 0.00006 -0.00026 -0.00028 -0.00025 -0.00032 -0.00034 -0.00030 -0.00049 -0.00052 -0.00053 -0.00047 -0.00051 -0.00051 -0.00001 -0.00001 -0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00018 0.00012 0.00029 0.00023 -0.00139 -0.00159 -0.00156 -0.00150 -0.00169 -0.00167 -0.00008 -0.00002 0.00014 0.00020 -0.00090 -0.00081 -0.00099 -0.00112 -0.00102 -0.00120 2.57385 2.42965 2.59553 1.92014 2.52694 2.54344 2.53695 2.52567 2.66341 2.82811 2.64435 2.64445 2.84991 2.83383 2.63281 2.05043 2.63461 2.05109 2.06760 2.06877 2.06287 2.63376 2.04922 2.04987 2.06250 2.07087 2.07053 2.64104 2.83533 2.63467 2.83515 2.04485 2.06176 2.06767 2.06812 2.06793 2.06183 2.06812 2.05985 2.13965 2.10830 2.03149 2.03641 2.03057 2.10435 2.09830 2.08050 2.06345 2.11240 2.10733 2.16794 2.06415 2.05110 2.10645 2.08253 2.09418 2.11896 2.07683 2.08739 1.94389 1.94119 1.93693 1.86760 1.88816 1.88323 2.08504 2.09542 2.10272 2.09412 2.09129 2.09777 1.93750 1.92462 1.92596 1.90653 1.90424 1.86334 2.11390 2.04005 2.12924 2.12031 2.03366 2.12922 1.98633 2.08622 2.21059 2.05459 2.11325 2.11534 1.94963 1.92109 1.91994 1.90044 1.89930 1.87158 1.91983 1.95127 1.91919 1.90100 1.86999 1.90060 3.11982 -0.11812 -0.02074 3.11985 3.07927 -0.07196 0.03006 -3.12118 0.00201 -3.13962 3.13135 0.00021 0.00386 -3.13978 -3.13374 -0.00314 -3.13626 0.00384 -0.00415 3.13595 -1.31197 1.83061 1.83901 -1.30159 0.00998 -3.13852 -3.14097 -0.00628 -0.00311 3.13561 3.13996 -0.00450 -0.89737 1.18427 -3.00218 2.24270 -1.95885 0.13789 0.00503 2.12047 -2.10841 -3.13749 -1.02206 1.03225 -0.00841 3.13511 3.14014 0.00047 0.00467 -3.13954 -3.13404 0.00493 0.00113 -3.13784 3.14078 0.00182 -0.00121 3.14006 3.14042 -0.00150 -3.12209 -1.00868 1.04992 0.01947 2.13288 -2.09170 -0.00188 3.14004 -3.14130 0.00061 1.02308 3.13742 -1.03237 -2.12058 -0.00624 2.10716 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.002682 0.000530 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.286925e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 545 A 526 A 526 828 545 68 68 1349.1397731974 37 37 37 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 -0.0317523188 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 1.362002 0.000000 3.560744 2.278273 0.000000 2.767245 2.341457 2.397039 0.000000 2.461012 2.767411 4.774373 4.991433 0.000000 3.250313 3.250749 4.931405 5.440166 1.409408 0.000000 1.285718 2.270141 4.543354 4.049394 1.496572 2.524224 0.000000 3.425450 3.631899 5.425913 5.859111 1.399336 2.435186 2.498292 0.000000 4.543096 4.349336 5.694317 6.605166 2.410479 1.399392 3.792191 2.775776 0.000000 3.333864 3.355795 4.881612 5.117296 2.540164 1.508106 2.948061 3.823135 2.527863 0.000000 4.676117 4.644982 6.126343 6.952778 2.426794 2.819997 3.786996 1.393214 2.414199 4.328078 0.000000 5.128883 4.941895 6.245342 7.278217 2.793019 2.436273 4.289342 2.407020 1.394168 3.817333 1.393731 0.000000 2.393335 3.648647 5.917069 4.994758 2.561727 3.537940 1.499592 3.262868 4.733679 3.842130 4.544514 5.150183 0.000000 4.676135 3.501876 1.337187 2.746968 6.098233 6.226134 5.765209 6.745027 6.971690 6.043034 7.435293 7.537643 7.067627 0.000000 4.107776 3.543910 2.738610 1.342517 6.271889 6.638459 5.388261 7.099448 7.734599 6.238083 8.130165 8.413705 6.320939 2.389498 0.000000 2.399365 1.373494 1.345949 1.336508 4.136612 4.494041 3.546181 4.939494 5.522319 4.362842 5.890397 6.142246 4.792678 2.283793 2.276192 0.000000 4.938165 4.035966 2.381801 2.387711 6.789266 7.020054 6.163722 7.528424 7.938424 6.680659 8.386917 8.572571 7.284903 1.397595 1.394186 2.663748 0.000000 5.973624 4.695247 2.419487 4.246543 7.046335 7.034443 6.953040 7.566946 7.542572 6.926099 8.037339 8.024371 8.336254 1.500392 3.788795 3.649716 2.535061 0.000000 5.008353 4.760403 4.238043 2.419050 7.360882 7.791747 6.277742 8.223933 8.980955 7.282705 9.354145 9.694963 6.947817 3.789349 1.500289 3.638787 2.532056 5.066356 0.000000 3.520290 3.885942 5.694130 5.900315 2.149990 3.413588 2.685157 1.085038 3.860793 4.688448 2.151629 3.392135 3.192247 6.958487 7.129513 5.114047 7.636700 7.845717 8.162813 0.000000 5.325621 5.040805 6.154835 7.180215 3.394127 2.146807 4.666889 3.861139 1.085392 2.718540 3.395090 2.148633 5.586389 7.357615 8.235536 6.095862 8.356232 7.814879 9.491029 4.946160 0.000000 3.290511 3.709198 5.475075 5.233224 2.810139 2.162052 2.808243 4.146240 3.299538 1.094121 4.837844 4.494969 3.303015 6.599170 6.404550 4.722367 7.047910 7.629498 7.268460 4.877858 3.554368 0.000000 2.965680 2.700636 3.951697 4.225676 2.914356 2.160581 3.027420 4.218324 3.206062 1.094751 4.835220 4.424300 4.130147 5.039056 5.259219 3.474605 5.645238 5.952984 6.343303 4.987468 3.402523 1.759601 0.000000 4.410198 4.309548 5.548252 5.990121 3.439278 2.155169 4.020847 4.587409 2.625063 1.091622 4.823451 4.016242 4.838066 6.640178 7.016383 5.204208 7.342661 7.370353 8.074986 5.543358 2.360034 1.770359 1.767694 0.000000 5.515116 5.478725 6.842322 7.729191 3.407846 3.904391 4.649491 2.151856 3.400137 5.412477 1.084401 2.156734 5.290524 8.113790 8.874434 6.668817 9.089893 8.637909 10.098268 2.478713 4.294118 5.902359 5.899370 5.888069 0.000000 6.194377 5.926791 7.034334 8.249496 3.877729 3.413369 5.374084 3.393133 2.150482 4.677775 2.154018 1.084743 6.204178 8.283342 9.337223 7.065443 9.396842 8.618856 10.659672 4.292852 2.469743 5.398229 5.294361 4.684074 2.489257 0.000000 2.502400 3.863191 6.026352 4.680434 3.488987 4.426529 2.147940 4.222439 5.702889 4.492908 5.555030 6.180417 1.091429 7.046830 5.943147 4.776403 7.052659 8.415365 6.355958 4.026444 6.517759 3.858579 4.594658 5.506965 6.276144 7.247008 0.000000 3.122094 4.290227 6.545535 5.689654 2.828930 3.440165 2.142081 3.655309 4.577620 3.559343 4.752021 5.134104 1.095851 7.713181 7.007341 5.461506 7.958585 8.951053 7.620164 3.812053 5.302244 2.818519 4.068007 4.417902 5.561506 6.139191 1.783330 0.000000 3.118608 4.277345 6.512843 5.723567 2.834653 4.000552 2.142908 3.044170 4.996282 4.618236 4.288474 5.122697 1.095686 7.690440 7.039279 5.456615 7.964117 8.908773 7.681125 2.698996 5.940394 4.181131 4.989181 5.578582 4.849359 6.127620 1.781710 1.758959 0.000000 6.000204 5.117940 3.361428 3.367573 7.869101 8.071856 7.236461 8.593352 8.960654 7.686806 9.427639 9.595861 8.327247 2.164621 2.162808 3.745834 1.082088 2.772802 2.771509 8.685567 9.336103 8.052734 6.630820 8.299079 10.108724 10.390351 8.044905 8.999917 9.007939 0.000000 2.074777 1.016095 2.390435 3.235328 2.398732 2.732563 2.502839 3.108421 3.603960 3.142713 3.903057 4.108589 3.995753 3.724533 4.315056 2.039573 4.551138 4.659679 5.636050 3.539011 4.305235 3.745873 2.614818 3.995832 4.736559 5.039571 4.444094 4.553025 4.496055 5.611955 0.000000 6.823410 5.605598 3.340738 4.783077 8.065824 8.069410 7.875449 8.607037 8.612642 7.880768 9.113028 9.114284 9.210456 2.156943 4.035355 4.438845 2.650075 1.091034 5.085450 8.842385 8.863485 8.536234 6.870081 8.313437 9.702531 9.707215 9.201955 9.842307 9.804926 2.435932 5.670469 0.000000 6.156944 4.857911 2.706029 4.722814 7.015304 7.101052 7.045360 7.336065 7.491023 7.221525 7.712546 7.785830 8.453565 2.139011 4.412547 3.976201 3.257117 1.094153 5.725329 7.555645 7.831527 7.978440 6.336648 7.697046 8.195665 8.320792 8.605849 9.127833 8.905537 3.543940 4.678053 1.777810 0.000000 6.187088 4.870781 2.722143 4.720563 7.007823 6.779522 7.067395 7.596076 7.173204 6.583609 7.943745 7.742392 8.493872 2.138238 4.401292 3.985520 3.242146 1.094416 5.708127 8.018546 7.302995 7.367075 5.626823 6.878141 8.596867 8.264767 8.660949 8.995452 9.115152 3.520537 4.705875 1.777183 1.761939 0.000000 4.993256 4.939154 4.712035 2.708492 7.407850 8.021068 6.223647 8.164126 9.244026 7.648494 9.366282 9.854898 6.743491 4.408174 2.138017 3.965481 3.248493 5.718910 1.094319 7.962104 9.855255 7.561479 6.793458 8.530021 10.044333 10.849846 6.062515 7.505460 7.373502 3.534533 5.855294 5.781339 6.226443 6.454434 0.000000 6.031839 5.659582 4.776798 3.343311 8.332467 8.711524 7.310862 9.170912 9.849341 8.180504 10.252608 10.561553 8.027893 4.038484 2.158047 4.431880 2.649676 5.087906 1.091070 9.118403 10.315252 8.223857 7.194249 8.915964 10.978308 11.492285 7.446233 8.698188 8.752080 2.436900 6.468223 4.872144 5.794001 5.772916 1.778235 0.000000 5.020012 4.939481 4.712294 2.710951 7.382441 7.718226 6.234742 8.378849 8.966351 7.032235 9.535452 9.797428 6.782625 4.405340 2.137695 3.968084 3.244654 5.714026 1.094393 8.384519 9.418326 6.898526 6.121379 7.781145 10.351732 10.782564 6.133947 7.331696 7.612841 3.528627 5.861550 5.781143 6.463073 6.201459 1.760998 1.778137 0.000000 C15H18N4 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 0 236.18729999999988 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3183,-1.4767,-.2139;.232,-.231,-.1883;1.9412,1.2753,-.1972;2.4127,-1.0692,-.0325;-2.5304,-.398,-.2056;-2.7479,.3155,.9902;-1.6005,-1.5703,-.2341;-3.1926,-.0231,-1.3799;-3.6324,1.3996,.9626;-2.0494,-.0771,2.2679;-4.0644,1.0635,-1.3887;-4.2841,1.7758,-.2111;-2.2119,-2.9384,-.2911;3.2497,1.5449,-.1418;3.7252,-.7913,.0189;1.5886,-.0224,-.1396;4.1942,.5206,-.0323;3.6479,2.9902,-.2026;4.654,-1.9636,.1363;-3.0164,-.5845,-2.2916;-3.8134,1.9543,1.8778;-2.1768,-1.1427,2.4809;-.9727,.1103,2.2045;-2.4391,.4889,3.1161;-4.5676,1.3488,-2.306;-4.9631,2.6217,-.2037;-1.4412,-3.7112,-.303;-2.8689,-3.097,.5715;-2.8355,-3.0401,-1.1862;5.2531,.7394,.0109;-.3491,.5966,-.2878;4.7317,3.1118,-.1722;3.2658,3.4467,-1.1206;3.2078,3.5354,.6381;4.5119,-2.64,-.7121;5.6988,-1.6512,.1685;4.4257,-2.5318,1.0435; 0.6740797 0.2006916 0.1733852 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= 526 RedAO= T EigKep= 1.39D-06 NBF= 526 NBsUse= 525 1.00D-06 EigRej= 6.08D-07 NBFU= 525 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= 543 543 543 543 543 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -801.706172230584 -801.706172230637 -0.000000000054 -801.706172231 2 7.980972516937e+02 -4.561809422990e+03 1.612901581043e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324016244 LenY= 11323718674 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= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11461 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=9686593480. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 138601 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 3.11D-14 1.00D-09 XBig12= 2.97D+02 8.80D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 3.11D-14 1.00D-09 XBig12= 4.41D+01 1.09D+00. 111 vectors produced by pass 2 Test12= 3.11D-14 1.00D-09 XBig12= 3.35D-01 6.40D-02. 111 vectors produced by pass 3 Test12= 3.11D-14 1.00D-09 XBig12= 1.17D-03 4.00D-03. 111 vectors produced by pass 4 Test12= 3.11D-14 1.00D-09 XBig12= 2.92D-06 1.03D-04. 100 vectors produced by pass 5 Test12= 3.11D-14 1.00D-09 XBig12= 4.53D-09 6.06D-06. 32 vectors produced by pass 6 Test12= 3.11D-14 1.00D-09 XBig12= 5.30D-12 1.40D-07. 3 vectors produced by pass 7 Test12= 3.11D-14 1.00D-09 XBig12= 6.72D-15 8.08D-09. InvSVY: IOpt=1 It= 1 EMax= 1.33D-14 Solved reduced A of dimension 690 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 299.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 368.423 -9.390 301.092 18.255 2.527 229.646 374.508 -13.054 331.401 19.859 4.380 263.152 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT20790.600S Mon Feb 6 18:41:36 2023 -14.36634 -14.34858 -14.30873 -14.30569 -10.27690 -10.22848 -10.22787 -10.21889 -10.19099 -10.18761 -10.17991 -10.17686 -10.17540 -10.17456 -10.16795 -10.16421 -10.16373 -10.16252 -10.16157 -1.03552 -0.98001 -0.89633 -0.87674 -0.85476 -0.79200 -0.77675 -0.75813 -0.74256 -0.72206 -0.70174 -0.68825 -0.63639 -0.63238 -0.61262 -0.59485 -0.56961 -0.53471 -0.53120 -0.51434 -0.48132 -0.47745 -0.47160 -0.46013 -0.44016 -0.42690 -0.42548 -0.41935 -0.41653 -0.41351 -0.40726 -0.40448 -0.40132 -0.39231 -0.38858 -0.38596 -0.37406 -0.36789 -0.36068 -0.35235 -0.34664 -0.31947 -0.29987 -0.28931 -0.28496 -0.26094 -0.25589 -0.25213 -0.21785 -0.04060 -0.03101 -0.01729 -0.01540 0.00285 0.01272 0.01681 0.01990 0.02387 0.02765 0.03507 0.04193 0.04249 0.04641 0.05030 0.05119 0.05696 0.06224 0.06816 0.07001 0.07159 0.07714 0.07845 0.08052 0.08690 0.08842 0.09525 0.09799 0.10355 0.10655 0.11125 0.11191 0.11590 0.12021 0.12353 0.12835 0.13144 0.13611 0.13949 0.14247 0.14532 0.15006 0.15527 0.15612 0.16107 0.16430 0.16530 0.17175 0.17521 0.17833 0.18074 0.18506 0.18666 0.18790 0.19070 0.19508 0.19790 0.20096 0.20273 0.20563 0.20875 0.21527 0.21874 0.21980 0.22227 0.22683 0.22811 0.23175 0.23234 0.23508 0.23890 0.24243 0.24683 0.24838 0.25049 0.25444 0.25962 0.26404 0.26542 0.26794 0.27091 0.27421 0.27519 0.28145 0.28529 0.28715 0.29082 0.29884 0.29978 0.30158 0.31071 0.31277 0.31873 0.32230 0.32632 0.33055 0.33261 0.33801 0.34280 0.35265 0.35597 0.36117 0.37099 0.37177 0.37850 0.38819 0.39197 0.39758 0.40807 0.41281 0.41818 0.42607 0.42753 0.43884 0.44630 0.45225 0.46049 0.46716 0.47890 0.48309 0.48495 0.49101 0.49907 0.50493 0.52095 0.52378 0.53968 0.55157 0.55505 0.55805 0.56765 0.56850 0.57257 0.58129 0.58771 0.59192 0.59751 0.60072 0.60657 0.61075 0.61591 0.61854 0.62680 0.63416 0.63917 0.64108 0.65490 0.65785 0.66141 0.67024 0.67713 0.67996 0.68633 0.69715 0.70461 0.70896 0.71170 0.71486 0.72249 0.72325 0.73565 0.73700 0.74261 0.74668 0.74923 0.75552 0.76131 0.77407 0.78259 0.78751 0.79996 0.81262 0.82061 0.83129 0.83599 0.84083 0.84769 0.84885 0.85473 0.86528 0.87965 0.89206 0.89760 0.90850 0.92022 0.92636 0.93988 0.94249 0.94796 0.96146 0.96236 0.97241 0.97408 0.98120 0.98865 0.99785 1.00119 1.01173 1.01800 1.02091 1.03066 1.03544 1.04325 1.04950 1.05885 1.07815 1.08187 1.10332 1.10795 1.11116 1.12704 1.15493 1.16125 1.19435 1.21689 1.22674 1.24215 1.24394 1.25448 1.27382 1.31506 1.32220 1.34413 1.34801 1.36360 1.37191 1.37442 1.38478 1.40964 1.41579 1.42963 1.44176 1.45907 1.46156 1.46511 1.47976 1.48580 1.49936 1.50494 1.50712 1.51021 1.51922 1.52799 1.54873 1.55385 1.56061 1.56472 1.56767 1.57167 1.57416 1.58557 1.58942 1.59881 1.61185 1.61687 1.62093 1.62523 1.62884 1.64860 1.65708 1.67125 1.67593 1.69090 1.69891 1.70364 1.71160 1.73307 1.75158 1.75387 1.75636 1.77117 1.78022 1.78556 1.79878 1.80833 1.81905 1.82764 1.83211 1.83324 1.84158 1.85519 1.86335 1.88248 1.89191 1.90816 1.92701 1.92781 1.93816 1.94797 1.95292 1.96023 1.96678 1.98516 2.00817 2.01411 2.02454 2.04098 2.05169 2.05476 2.06186 2.07189 2.08336 2.10448 2.13536 2.15185 2.16544 2.17984 2.18610 2.20859 2.20871 2.22827 2.23372 2.23519 2.25154 2.26325 2.30427 2.31621 2.34000 2.35778 2.36144 2.37863 2.39870 2.40521 2.41154 2.41714 2.42199 2.45200 2.46118 2.46571 2.47384 2.48230 2.49275 2.51400 2.51726 2.52903 2.53266 2.53989 2.54220 2.55539 2.55924 2.57524 2.58112 2.59100 2.61030 2.61516 2.63787 2.64266 2.64399 2.66356 2.67259 2.68042 2.68603 2.70072 2.70783 2.71499 2.71956 2.73474 2.73747 2.75074 2.75611 2.77056 2.77872 2.78350 2.79868 2.80710 2.82210 2.83104 2.84066 2.86545 2.87303 2.88066 2.90438 2.91944 2.92909 2.94004 2.94908 2.95524 2.96053 2.97420 2.99012 3.00768 3.01733 3.02256 3.03027 3.04975 3.08521 3.11280 3.14119 3.18169 3.20678 3.21124 3.24945 3.27942 3.30127 3.35310 3.37727 3.39551 3.42107 3.44942 3.49578 3.54029 3.54846 3.58180 3.63531 3.68343 3.69661 3.77788 3.79699 3.79970 3.80071 3.80954 3.82576 3.83934 3.86569 3.87120 3.89910 3.90969 3.94332 3.96537 3.98201 4.03355 4.03597 4.04787 4.11408 4.17532 4.21479 4.25018 4.27503 4.34873 4.37726 4.43829 4.53625 4.59545 4.81545 4.85084 5.10977 5.32542 5.52070 23.61644 23.76021 23.89972 23.90467 23.91997 23.92683 23.96767 23.97744 23.99166 24.00669 24.02847 24.08685 24.09778 24.10952 24.18767 35.57181 35.60437 35.70001 35.72584 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 N N N N 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 -0.061552 -0.182074 -0.068571 -0.220319 0.701320 -0.123308 -0.291892 -0.119711 -0.313562 -0.704096 -0.216106 -0.067326 -0.608546 0.445787 0.578720 -0.326734 -0.617729 -0.507664 -0.516245 0.156887 0.151952 0.176665 0.179512 0.161652 0.160320 0.159627 0.170172 0.176763 0.179321 0.155277 0.368060 0.163600 0.173905 0.174753 0.174587 0.161549 0.175004 -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 N N N N C C C C C C C C C C C C C C C -0.061552 0.185986 -0.068571 -0.220319 0.701320 -0.123308 -0.291892 0.037177 -0.161610 -0.186266 -0.055786 0.092301 -0.082289 0.445787 0.578720 -0.326734 -0.462452 0.004595 -0.005106 -0.00000 -2.01405799e-01 7.69964187e-01 1.72199902e-01 3.68423116e+02 -9.38983018e+00 3.01091766e+02 1.82547523e+01 2.52702343e+00 2.29645912e+02 -10.3816 -7.2284 -0.0007 -0.0005 0.0002 11.4627 25.6279 28.6538 44.4449 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.9728 28.1777 44.3575 59.8958 60.3272 78.0202 104.8144 107.7944 154.8515 167.1890 170.3219 174.1766 206.0959 217.2493 236.1631 264.2346 306.7107 343.1134 350.0182 396.9350 419.4523 473.5090 491.4017 510.4615 538.4875 554.6979 564.6822 571.6379 582.7169 627.9065 640.4130 653.9084 714.3143 746.7622 761.5114 779.5291 803.8867 823.8390 836.9135 886.6176 961.3981 967.9109 980.5418 1007.7205 1009.2612 1012.4313 1027.2304 1040.5602 1045.5932 1053.0562 1060.4271 1061.2524 1064.5756 1076.1219 1099.8336 1151.0499 1170.6184 1184.7358 1207.0358 1221.8046 1264.6772 1296.7039 1302.6809 1320.0039 1359.7464 1371.8266 1399.0522 1401.9793 1408.2647 1415.9408 1455.8112 1458.9506 1462.2402 1464.0770 1465.3621 1465.9845 1473.5372 1476.1383 1484.1685 1486.9255 1510.5833 1551.4609 1581.1512 1605.6002 1609.6483 1636.4180 1676.2602 3013.8181 3025.1652 3030.1779 3031.1232 3061.8987 3075.8344 3085.7859 3086.9188 3106.6382 3114.0692 3118.8040 3119.9938 3158.5967 3165.0059 3175.0215 3187.6369 3201.3774 3515.4155 3.7987 3.7596 4.6022 2.1432 1.4117 1.0634 1.3677 2.4158 3.6828 1.9900 1.4036 2.7068 5.2551 4.6828 3.0705 3.0203 2.9661 3.5921 4.6584 3.3190 4.0480 2.9421 3.7158 1.1599 4.8361 4.7612 4.7201 3.4129 3.9689 4.5307 4.4762 3.4101 4.9486 1.8828 3.9441 1.9476 6.8431 4.6494 1.2332 1.3152 3.2077 1.3949 3.0930 1.3152 3.6810 1.6255 1.7176 1.5585 1.6040 1.6684 1.6044 2.0363 1.7940 2.7468 3.3129 1.6623 3.2987 1.1065 1.4710 2.6185 7.8054 3.3226 1.9587 4.1116 3.6223 1.9514 1.2819 1.2598 1.4355 1.2301 1.0937 1.0940 1.4696 1.0430 1.1042 1.2346 1.2683 1.0566 2.3483 1.4459 2.3876 2.4470 6.7738 5.7840 5.0855 5.6895 8.7069 1.0372 1.0376 1.0371 1.0372 1.0998 1.1003 1.1005 1.1006 1.1014 1.1017 1.1026 1.1023 1.0872 1.0890 1.0931 1.0980 1.0932 1.0769 0.0014 0.0018 0.0053 0.0045 0.0030 0.0038 0.0089 0.0165 0.0520 0.0328 0.0240 0.0484 0.1315 0.1302 0.1009 0.1242 0.1644 0.2492 0.3363 0.3081 0.4196 0.3887 0.5287 0.1781 0.8262 0.8631 0.8868 0.6571 0.7940 1.0525 1.0816 0.8591 1.4877 0.6186 1.3476 0.6973 2.6055 1.8592 0.5089 0.6092 1.7468 0.7699 1.7521 0.7869 2.2091 0.9817 1.0678 0.9942 1.0332 1.0901 1.0629 1.3512 1.1979 1.8741 2.3611 1.2976 2.6633 0.9150 1.2627 2.3030 7.3554 3.2917 1.9583 4.2210 3.9460 2.1637 1.4783 1.4589 1.6774 1.4530 1.3657 1.3719 1.8513 1.3172 1.3970 1.5632 1.6225 1.3564 3.0477 1.8835 3.2099 3.4704 9.9777 8.7853 7.7633 8.9767 14.4144 5.5506 5.5949 5.6107 5.6148 6.0752 6.1331 6.1740 6.1790 6.2630 6.2946 6.3187 6.3222 6.3905 6.4272 6.4926 6.5736 6.6014 7.8409 0.0854 0.8994 2.0976 2.4898 3.6071 1.2038 1.2841 1.3743 3.6620 2.0428 0.2850 0.1068 0.3566 1.2180 17.1193 2.9229 0.4296 1.6526 6.4470 6.0402 5.2098 14.7074 12.3028 108.5149 8.5276 15.3603 1.7063 0.3305 2.0149 9.7159 2.8731 5.8925 1.1850 49.2136 11.5705 72.0168 13.6996 2.2213 29.5156 0.4922 22.0440 2.1577 7.5880 0.0609 22.4565 1.6528 6.0688 7.0462 3.7865 21.5988 0.0662 18.8508 7.2290 21.3062 110.9129 57.4102 199.0151 0.9327 19.4800 4.6645 27.1437 76.6750 20.9213 21.7034 319.0757 115.4538 44.9943 2.7793 0.6329 1.9175 18.8715 69.6098 4.6052 11.9847 37.6543 36.2018 185.8261 10.8117 259.8440 41.0069 11.0603 902.1598 910.3762 6.4840 513.9353 8.0196 12.9731 32.8765 25.9808 15.5231 10.2150 18.7432 15.0268 11.0898 13.1473 28.2560 24.5119 26.9993 26.5178 6.1970 2.2410 26.3526 22.0298 3.9083 98.8642 -0.00 -0.00 -0.10 -0.01 -0.00 -0.08 -0.01 -0.00 -0.12 -0.02 0.01 0.08 0.00 0.00 -0.02 0.04 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -801.7061722 3.488E-9 5.254E-6 0.3042714 0.3232599 -801.3829123 -801.3819682 -801.4511219 9.7408996,-6.7761464,-2.9647532,-0.9413457,-4.8887344,0.0176341 C01 [X(C15H18N4)] -0.2633421 -0.6583728 -0.4003225 -0.2240654 -0.2908633 -0.1256848 -1.4636257 0.0117438 0.4596052 -0.5907112 0.1824662 -0.0366792 -2.3279391 0.3608435 0.6039715 1.1975593 -0.4891763 -0.3670813 0.9353177 -0.1759761 -0.6543613 -1.7629801 0.0495232 0.3892173 0.9939507 -0.9918524 -0.4680022 0.7304064 -0.2173246 -0.6574835 -1.9810712 0.1851148 0.4889397 -0.80126 -0.6683752 0.1062739 0.1586897 -0.1502794 -0.4599479 -0.0017733 0.0659015 0.0147089 0.1419433 -0.184688 -0.1079005 0.1835044 0.009416 -0.0739227 -0.0968436 0.1034184 -0.1309231 0.0567135 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Gaussian 16 6-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C15H18N4)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.18729999999988 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oldchk=/home/apulgar/almacen/pesticidas/unknown_mode_of_action/ferimzone_E/gaus #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction ferimzone_E CONF15 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 14 14 14 14 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 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 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 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 545 A 526 A 526 828 545 68 68 1349.1397731974 37 37 37 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 -0.0317523188 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.362002 0.000000 3.560744 2.278273 0.000000 2.767245 2.341457 2.397039 0.000000 2.461012 2.767411 4.774373 4.991433 0.000000 3.250313 3.250749 4.931405 5.440166 1.409408 0.000000 1.285718 2.270141 4.543354 4.049394 1.496572 2.524224 0.000000 3.425450 3.631899 5.425913 5.859111 1.399336 2.435186 2.498292 0.000000 4.543096 4.349336 5.694317 6.605166 2.410479 1.399392 3.792191 2.775776 0.000000 3.333864 3.355795 4.881612 5.117296 2.540164 1.508106 2.948061 3.823135 2.527863 0.000000 4.676117 4.644982 6.126343 6.952778 2.426794 2.819997 3.786996 1.393214 2.414199 4.328078 0.000000 5.128883 4.941895 6.245342 7.278217 2.793019 2.436273 4.289342 2.407020 1.394168 3.817333 1.393731 0.000000 2.393335 3.648647 5.917069 4.994758 2.561727 3.537940 1.499592 3.262868 4.733679 3.842130 4.544514 5.150183 0.000000 4.676135 3.501876 1.337187 2.746968 6.098233 6.226134 5.765209 6.745027 6.971690 6.043034 7.435293 7.537643 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3.394127 2.146807 4.666889 3.861139 1.085392 2.718540 3.395090 2.148633 5.586389 7.357615 8.235536 6.095862 8.356232 7.814879 9.491029 4.946160 0.000000 3.290511 3.709198 5.475075 5.233224 2.810139 2.162052 2.808243 4.146240 3.299538 1.094121 4.837844 4.494969 3.303015 6.599170 6.404550 4.722367 7.047910 7.629498 7.268460 4.877858 3.554368 0.000000 2.965680 2.700636 3.951697 4.225676 2.914356 2.160581 3.027420 4.218324 3.206062 1.094751 4.835220 4.424300 4.130147 5.039056 5.259219 3.474605 5.645238 5.952984 6.343303 4.987468 3.402523 1.759601 0.000000 4.410198 4.309548 5.548252 5.990121 3.439278 2.155169 4.020847 4.587409 2.625063 1.091622 4.823451 4.016242 4.838066 6.640178 7.016383 5.204208 7.342661 7.370353 8.074986 5.543358 2.360034 1.770359 1.767694 0.000000 5.515116 5.478725 6.842322 7.729191 3.407846 3.904391 4.649491 2.151856 3.400137 5.412477 1.084401 2.156734 5.290524 8.113790 8.874434 6.668817 9.089893 8.637909 10.098268 2.478713 4.294118 5.902359 5.899370 5.888069 0.000000 6.194377 5.926791 7.034334 8.249496 3.877729 3.413369 5.374084 3.393133 2.150482 4.677775 2.154018 1.084743 6.204178 8.283342 9.337223 7.065443 9.396842 8.618856 10.659672 4.292852 2.469743 5.398229 5.294361 4.684074 2.489257 0.000000 2.502400 3.863191 6.026352 4.680434 3.488987 4.426529 2.147940 4.222439 5.702889 4.492908 5.555030 6.180417 1.091429 7.046830 5.943147 4.776403 7.052659 8.415365 6.355958 4.026444 6.517759 3.858579 4.594658 5.506965 6.276144 7.247008 0.000000 3.122094 4.290227 6.545535 5.689654 2.828930 3.440165 2.142081 3.655309 4.577620 3.559343 4.752021 5.134104 1.095851 7.713181 7.007341 5.461506 7.958585 8.951053 7.620164 3.812053 5.302244 2.818519 4.068007 4.417902 5.561506 6.139191 1.783330 0.000000 3.118608 4.277345 6.512843 5.723567 2.834653 4.000552 2.142908 3.044170 4.996282 4.618236 4.288474 5.122697 1.095686 7.690440 7.039279 5.456615 7.964117 8.908773 7.681125 2.698996 5.940394 4.181131 4.989181 5.578582 4.849359 6.127620 1.781710 1.758959 0.000000 6.000204 5.117940 3.361428 3.367573 7.869101 8.071856 7.236461 8.593352 8.960654 7.686806 9.427639 9.595861 8.327247 2.164621 2.162808 3.745834 1.082088 2.772802 2.771509 8.685567 9.336103 8.052734 6.630820 8.299079 10.108724 10.390351 8.044905 8.999917 9.007939 0.000000 2.074777 1.016095 2.390435 3.235328 2.398732 2.732563 2.502839 3.108421 3.603960 3.142713 3.903057 4.108589 3.995753 3.724533 4.315056 2.039573 4.551138 4.659679 5.636050 3.539011 4.305235 3.745873 2.614818 3.995832 4.736559 5.039571 4.444094 4.553025 4.496055 5.611955 0.000000 6.823410 5.605598 3.340738 4.783077 8.065824 8.069410 7.875449 8.607037 8.612642 7.880768 9.113028 9.114284 9.210456 2.156943 4.035355 4.438845 2.650075 1.091034 5.085450 8.842385 8.863485 8.536234 6.870081 8.313437 9.702531 9.707215 9.201955 9.842307 9.804926 2.435932 5.670469 0.000000 6.156944 4.857911 2.706029 4.722814 7.015304 7.101052 7.045360 7.336065 7.491023 7.221525 7.712546 7.785830 8.453565 2.139011 4.412547 3.976201 3.257117 1.094153 5.725329 7.555645 7.831527 7.978440 6.336648 7.697046 8.195665 8.320792 8.605849 9.127833 8.905537 3.543940 4.678053 1.777810 0.000000 6.187088 4.870781 2.722143 4.720563 7.007823 6.779522 7.067395 7.596076 7.173204 6.583609 7.943745 7.742392 8.493872 2.138238 4.401292 3.985520 3.242146 1.094416 5.708127 8.018546 7.302995 7.367075 5.626823 6.878141 8.596867 8.264767 8.660949 8.995452 9.115152 3.520537 4.705875 1.777183 1.761939 0.000000 4.993256 4.939154 4.712035 2.708492 7.407850 8.021068 6.223647 8.164126 9.244026 7.648494 9.366282 9.854898 6.743491 4.408174 2.138017 3.965481 3.248493 5.718910 1.094319 7.962104 9.855255 7.561479 6.793458 8.530021 10.044333 10.849846 6.062515 7.505460 7.373502 3.534533 5.855294 5.781339 6.226443 6.454434 0.000000 6.031839 5.659582 4.776798 3.343311 8.332467 8.711524 7.310862 9.170912 9.849341 8.180504 10.252608 10.561553 8.027893 4.038484 2.158047 4.431880 2.649676 5.087906 1.091070 9.118403 10.315252 8.223857 7.194249 8.915964 10.978308 11.492285 7.446233 8.698188 8.752080 2.436900 6.468223 4.872144 5.794001 5.772916 1.778235 0.000000 5.020012 4.939481 4.712294 2.710951 7.382441 7.718226 6.234742 8.378849 8.966351 7.032235 9.535452 9.797428 6.782625 4.405340 2.137695 3.968084 3.244654 5.714026 1.094393 8.384519 9.418326 6.898526 6.121379 7.781145 10.351732 10.782564 6.133947 7.331696 7.612841 3.528627 5.861550 5.781143 6.463073 6.201459 1.760998 1.778137 0.000000 C15H18N4 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 0 236.18729999999988 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0.6740797 0.2006916 0.1733852 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= 526 RedAO= T EigKep= 1.39D-06 NBF= 526 NBsUse= 525 1.00D-06 EigRej= 6.08D-07 NBFU= 525 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= 543 543 543 543 543 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -801.706172230628 -801.706172231 1 7.980972512936e+02 -4.561809421301e+03 1.612901579755e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324016244 LenY= 11323718674 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. PT245.600S Mon Feb 6 18:42:09 2023 -14.36634 -14.34858 -14.30873 -14.30569 -10.27690 -10.22848 -10.22787 -10.21889 -10.19099 -10.18761 -10.17991 -10.17686 -10.17540 -10.17456 -10.16795 -10.16421 -10.16373 -10.16252 -10.16157 -1.03552 -0.98001 -0.89633 -0.87674 -0.85476 -0.79200 -0.77675 -0.75813 -0.74256 -0.72206 -0.70174 -0.68825 -0.63639 -0.63238 -0.61262 -0.59485 -0.56961 -0.53471 -0.53120 -0.51434 -0.48132 -0.47745 -0.47160 -0.46013 -0.44016 -0.42690 -0.42548 -0.41935 -0.41653 -0.41351 -0.40726 -0.40448 -0.40132 -0.39231 -0.38858 -0.38596 -0.37406 -0.36789 -0.36068 -0.35235 -0.34664 -0.31947 -0.29987 -0.28931 -0.28496 -0.26094 -0.25589 -0.25213 -0.21785 -0.04060 -0.03101 -0.01729 -0.01540 0.00285 0.01272 0.01681 0.01990 0.02387 0.02765 0.03507 0.04193 0.04249 0.04641 0.05030 0.05119 0.05696 0.06224 0.06816 0.07001 0.07159 0.07714 0.07845 0.08052 0.08690 0.08842 0.09525 0.09799 0.10355 0.10655 0.11125 0.11191 0.11590 0.12021 0.12353 0.12835 0.13144 0.13611 0.13949 0.14247 0.14532 0.15006 0.15527 0.15612 0.16107 0.16430 0.16530 0.17175 0.17521 0.17833 0.18074 0.18506 0.18666 0.18790 0.19070 0.19508 0.19790 0.20096 0.20273 0.20563 0.20875 0.21527 0.21874 0.21980 0.22227 0.22683 0.22811 0.23175 0.23234 0.23508 0.23890 0.24243 0.24683 0.24838 0.25049 0.25444 0.25962 0.26404 0.26542 0.26794 0.27091 0.27421 0.27519 0.28145 0.28529 0.28715 0.29082 0.29884 0.29978 0.30158 0.31071 0.31277 0.31873 0.32230 0.32632 0.33055 0.33261 0.33801 0.34280 0.35265 0.35597 0.36117 0.37099 0.37177 0.37850 0.38819 0.39197 0.39758 0.40807 0.41281 0.41818 0.42607 0.42753 0.43884 0.44630 0.45225 0.46049 0.46716 0.47890 0.48309 0.48495 0.49101 0.49907 0.50493 0.52095 0.52378 0.53968 0.55157 0.55505 0.55805 0.56765 0.56850 0.57257 0.58129 0.58771 0.59192 0.59751 0.60072 0.60657 0.61075 0.61591 0.61854 0.62680 0.63416 0.63917 0.64108 0.65490 0.65785 0.66141 0.67024 0.67713 0.67996 0.68633 0.69715 0.70461 0.70896 0.71170 0.71486 0.72249 0.72325 0.73565 0.73700 0.74261 0.74668 0.74923 0.75552 0.76131 0.77407 0.78259 0.78751 0.79996 0.81262 0.82061 0.83129 0.83599 0.84083 0.84769 0.84885 0.85473 0.86528 0.87965 0.89206 0.89760 0.90850 0.92022 0.92636 0.93988 0.94249 0.94796 0.96146 0.96236 0.97241 0.97408 0.98120 0.98865 0.99785 1.00119 1.01173 1.01800 1.02091 1.03066 1.03544 1.04325 1.04950 1.05885 1.07815 1.08187 1.10332 1.10795 1.11116 1.12704 1.15493 1.16125 1.19435 1.21689 1.22674 1.24215 1.24394 1.25448 1.27382 1.31506 1.32220 1.34413 1.34801 1.36360 1.37191 1.37442 1.38478 1.40964 1.41579 1.42963 1.44176 1.45907 1.46156 1.46511 1.47976 1.48580 1.49936 1.50494 1.50712 1.51021 1.51922 1.52799 1.54873 1.55385 1.56061 1.56472 1.56767 1.57167 1.57416 1.58557 1.58942 1.59881 1.61185 1.61687 1.62093 1.62523 1.62884 1.64860 1.65708 1.67125 1.67593 1.69090 1.69891 1.70364 1.71160 1.73307 1.75158 1.75387 1.75636 1.77117 1.78022 1.78556 1.79878 1.80833 1.81905 1.82764 1.83211 1.83324 1.84158 1.85519 1.86335 1.88248 1.89191 1.90816 1.92701 1.92781 1.93816 1.94797 1.95292 1.96023 1.96678 1.98516 2.00817 2.01411 2.02454 2.04098 2.05169 2.05476 2.06186 2.07189 2.08336 2.10448 2.13536 2.15185 2.16544 2.17984 2.18610 2.20859 2.20871 2.22827 2.23372 2.23519 2.25154 2.26325 2.30427 2.31621 2.34000 2.35778 2.36144 2.37863 2.39870 2.40521 2.41154 2.41714 2.42199 2.45200 2.46118 2.46571 2.47384 2.48230 2.49275 2.51400 2.51726 2.52903 2.53266 2.53989 2.54220 2.55539 2.55924 2.57524 2.58112 2.59100 2.61030 2.61516 2.63787 2.64266 2.64399 2.66356 2.67259 2.68042 2.68603 2.70072 2.70783 2.71499 2.71956 2.73474 2.73747 2.75074 2.75611 2.77056 2.77872 2.78350 2.79868 2.80710 2.82210 2.83104 2.84066 2.86545 2.87303 2.88066 2.90438 2.91944 2.92909 2.94004 2.94908 2.95524 2.96053 2.97420 2.99012 3.00768 3.01733 3.02256 3.03027 3.04975 3.08521 3.11280 3.14119 3.18169 3.20678 3.21124 3.24945 3.27942 3.30127 3.35310 3.37727 3.39551 3.42107 3.44942 3.49578 3.54029 3.54846 3.58180 3.63531 3.68343 3.69661 3.77788 3.79699 3.79970 3.80071 3.80954 3.82576 3.83934 3.86569 3.87120 3.89910 3.90969 3.94332 3.96537 3.98201 4.03355 4.03597 4.04787 4.11408 4.17532 4.21479 4.25018 4.27503 4.34873 4.37726 4.43829 4.53625 4.59545 4.81545 4.85084 5.10977 5.32542 5.52070 23.61644 23.76021 23.89972 23.90467 23.91997 23.92683 23.96767 23.97744 23.99166 24.00669 24.02847 24.08685 24.09778 24.10952 24.18767 35.57181 35.60437 35.70001 35.72584 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 N N N N 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 -0.061552 -0.182074 -0.068571 -0.220319 0.701320 -0.123308 -0.291892 -0.119711 -0.313562 -0.704096 -0.216106 -0.067326 -0.608546 0.445787 0.578721 -0.326734 -0.617729 -0.507664 -0.516245 0.156887 0.151952 0.176665 0.179512 0.161652 0.160320 0.159627 0.170172 0.176763 0.179321 0.155277 0.368060 0.163600 0.173905 0.174753 0.174587 0.161549 0.175004 -0.00000 -0.5119 1.9571 0.4377 2.0697 -87.5744 -111.1102 -108.6987 2.9944 1.6115 0.9624 14.8867 -8.6491 -6.2376 2.9944 1.6115 0.9624 108.7108 7.1499 -0.0157 -2.8138 27.0032 -7.9003 -21.4118 1.0707 2.4359 -4.4646 -6027.7605 -1727.9418 -618.1271 -95.2952 58.5144 43.4742 4.9234 11.2926 7.9266 -1208.5979 -1157.4011 -389.9233 -6.5237 -6.6968 -14.3847 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR APULGAR 2023-02-06T00:00:00.000 0 Wavefunction ferimzone_E CONF15 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-801.7061722 RMSD=1.791e-09 Dipole=-0.263342,-0.6583727,-0.4003225 Quadrupole=9.7408995,-6.7761466,-2.9647529,-0.9413438,-4.8887336,0.0176336 PG=C01 [X(C15H18N4)] 0 -0.221252526 1.2982121929 0.8072809073 0 0.2613256701 0.1734678375 0.2096872936 0 1.873895113 -1.1606574451 -0.6904553715 0 2.3964101614 1.0940430497 -0.0666776549 0 -2.4301627014 0.2141082313 0.85218473 0 -2.9160781902 -0.0127569259 -0.4512148833 0 -1.4673827626 1.3275280647 1.1225139805 0 -2.8532234591 -0.5952051922 1.912454812 0 -3.8194271429 -1.0633858345 -0.6472694336 0 -2.4779287178 0.8527138292 -1.6059314777 0 -3.7481527392 -1.6407683425 1.6957858523 0 -4.2323340452 -1.8733191303 0.4097164519 0 -1.9983006451 2.5518874156 1.8065064111 0 3.1315383371 -1.339185602 -1.1082245765 0 3.6583302093 0.906575321 -0.4847267779 0 1.5698708863 0.0509448598 -0.1892893885 0 4.0744612393 -0.3113141711 -1.0207622031 0 3.4748579495 -2.6872021151 -1.6705056393 0 4.5902632618 2.0741440828 -0.3463406963 0 -2.4719638556 -0.4057030991 2.9104717125 0 -4.2058723736 -1.2456528462 -1.6450238286 0 -2.6028990888 1.9154476723 -1.3777225025 0 -1.4194344789 0.6974384172 -1.8382224803 0 -3.0552381368 0.6270693583 -2.5045070526 0 -4.0645496604 -2.2653360437 2.5238761624 0 -4.9322477113 -2.6819312038 0.2282394583 0 -1.2108369131 3.2945786365 1.9462501954 0 -2.8106873349 2.9933248266 1.2182462123 0 -2.4213382107 2.2897896699 2.7826573814 0 5.0924159111 -0.4569461489 -1.3576206393 0 -0.3201701723 -0.6540124158 0.1117708127 0 4.5237768662 -2.7464297971 -1.9648106472 0 3.2701239286 -3.4662490137 -0.9300046482 0 2.8505984781 -2.8983147802 -2.5442782888 0 4.6519617727 2.3814187693 0.7021388571 0 5.5930228285 1.8369547218 -0.7050153288 0 4.2047889529 2.9288545297 -0.9107666498 Gaussian 16 6-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C15H18N4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.18729999999988 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2213,1.2982,.8073;.2613,.1735,.2097;1.8739,-1.1607,-.6905;2.3964,1.094,-.0667;-2.4302,.2141,.8522;-2.9161,-.0128,-.4512;-1.4674,1.3275,1.1225;-2.8532,-.5952,1.9125;-3.8194,-1.0634,-.6473;-2.4779,.8527,-1.6059;-3.7482,-1.6408,1.6958;-4.2323,-1.8733,.4097;-1.9983,2.5519,1.8065;3.1315,-1.3392,-1.1082;3.6583,.9066,-.4847;1.5699,.0509,-.1893;4.0745,-.3113,-1.0208;3.4749,-2.6872,-1.6705;4.5903,2.0741,-.3463;-2.472,-.4057,2.9105;-4.2059,-1.2457,-1.645;-2.6029,1.9154,-1.3777;-1.4194,.6974,-1.8382;-3.0552,.6271,-2.5045;-4.0645,-2.2653,2.5239;-4.9322,-2.6819,.2282;-1.2108,3.2946,1.9463;-2.8107,2.9933,1.2182;-2.4213,2.2898,2.7827;5.0924,-.4569,-1.3576;-.3202,-.654,.1118;4.5238,-2.7464,-1.9648;3.2701,-3.4662,-.93;2.8506,-2.8983,-2.5443;4.652,2.3814,.7021;5.593,1.837,-.705;4.2048,2.9289,-.9108; oldchk=/home/apulgar/almacen/pesticidas/unknown_mode_of_action/ferimzone_E/gaus #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum ferimzone_E CONF15 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 14 14 14 14 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 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 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 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 545 A 526 A 526 828 545 68 68 1349.1397731974 37 37 37 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 -0.0317523188 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.362002 0.000000 3.560744 2.278273 0.000000 2.767245 2.341457 2.397039 0.000000 2.461012 2.767411 4.774373 4.991433 0.000000 3.250313 3.250749 4.931405 5.440166 1.409408 0.000000 1.285718 2.270141 4.543354 4.049394 1.496572 2.524224 0.000000 3.425450 3.631899 5.425913 5.859111 1.399336 2.435186 2.498292 0.000000 4.543096 4.349336 5.694317 6.605166 2.410479 1.399392 3.792191 2.775776 0.000000 3.333864 3.355795 4.881612 5.117296 2.540164 1.508106 2.948061 3.823135 2.527863 0.000000 4.676117 4.644982 6.126343 6.952778 2.426794 2.819997 3.786996 1.393214 2.414199 4.328078 0.000000 5.128883 4.941895 6.245342 7.278217 2.793019 2.436273 4.289342 2.407020 1.394168 3.817333 1.393731 0.000000 2.393335 3.648647 5.917069 4.994758 2.561727 3.537940 1.499592 3.262868 4.733679 3.842130 4.544514 5.150183 0.000000 4.676135 3.501876 1.337187 2.746968 6.098233 6.226134 5.765209 6.745027 6.971690 6.043034 7.435293 7.537643 7.067627 0.000000 4.107776 3.543910 2.738610 1.342517 6.271889 6.638459 5.388261 7.099448 7.734599 6.238083 8.130165 8.413705 6.320939 2.389498 0.000000 2.399365 1.373494 1.345949 1.336508 4.136612 4.494041 3.546181 4.939494 5.522319 4.362842 5.890397 6.142246 4.792678 2.283793 2.276192 0.000000 4.938165 4.035966 2.381801 2.387711 6.789266 7.020054 6.163722 7.528424 7.938424 6.680659 8.386917 8.572571 7.284903 1.397595 1.394186 2.663748 0.000000 5.973624 4.695247 2.419487 4.246543 7.046335 7.034443 6.953040 7.566946 7.542572 6.926099 8.037339 8.024371 8.336254 1.500392 3.788795 3.649716 2.535061 0.000000 5.008353 4.760403 4.238043 2.419050 7.360882 7.791747 6.277742 8.223933 8.980955 7.282705 9.354145 9.694963 6.947817 3.789349 1.500289 3.638787 2.532056 5.066356 0.000000 3.520290 3.885942 5.694130 5.900315 2.149990 3.413588 2.685157 1.085038 3.860793 4.688448 2.151629 3.392135 3.192247 6.958487 7.129513 5.114047 7.636700 7.845717 8.162813 0.000000 5.325621 5.040805 6.154835 7.180215 3.394127 2.146807 4.666889 3.861139 1.085392 2.718540 3.395090 2.148633 5.586389 7.357615 8.235536 6.095862 8.356232 7.814879 9.491029 4.946160 0.000000 3.290511 3.709198 5.475075 5.233224 2.810139 2.162052 2.808243 4.146240 3.299538 1.094121 4.837844 4.494969 3.303015 6.599170 6.404550 4.722367 7.047910 7.629498 7.268460 4.877858 3.554368 0.000000 2.965680 2.700636 3.951697 4.225676 2.914356 2.160581 3.027420 4.218324 3.206062 1.094751 4.835220 4.424300 4.130147 5.039056 5.259219 3.474605 5.645238 5.952984 6.343303 4.987468 3.402523 1.759601 0.000000 4.410198 4.309548 5.548252 5.990121 3.439278 2.155169 4.020847 4.587409 2.625063 1.091622 4.823451 4.016242 4.838066 6.640178 7.016383 5.204208 7.342661 7.370353 8.074986 5.543358 2.360034 1.770359 1.767694 0.000000 5.515116 5.478725 6.842322 7.729191 3.407846 3.904391 4.649491 2.151856 3.400137 5.412477 1.084401 2.156734 5.290524 8.113790 8.874434 6.668817 9.089893 8.637909 10.098268 2.478713 4.294118 5.902359 5.899370 5.888069 0.000000 6.194377 5.926791 7.034334 8.249496 3.877729 3.413369 5.374084 3.393133 2.150482 4.677775 2.154018 1.084743 6.204178 8.283342 9.337223 7.065443 9.396842 8.618856 10.659672 4.292852 2.469743 5.398229 5.294361 4.684074 2.489257 0.000000 2.502400 3.863191 6.026352 4.680434 3.488987 4.426529 2.147940 4.222439 5.702889 4.492908 5.555030 6.180417 1.091429 7.046830 5.943147 4.776403 7.052659 8.415365 6.355958 4.026444 6.517759 3.858579 4.594658 5.506965 6.276144 7.247008 0.000000 3.122094 4.290227 6.545535 5.689654 2.828930 3.440165 2.142081 3.655309 4.577620 3.559343 4.752021 5.134104 1.095851 7.713181 7.007341 5.461506 7.958585 8.951053 7.620164 3.812053 5.302244 2.818519 4.068007 4.417902 5.561506 6.139191 1.783330 0.000000 3.118608 4.277345 6.512843 5.723567 2.834653 4.000552 2.142908 3.044170 4.996282 4.618236 4.288474 5.122697 1.095686 7.690440 7.039279 5.456615 7.964117 8.908773 7.681125 2.698996 5.940394 4.181131 4.989181 5.578582 4.849359 6.127620 1.781710 1.758959 0.000000 6.000204 5.117940 3.361428 3.367573 7.869101 8.071856 7.236461 8.593352 8.960654 7.686806 9.427639 9.595861 8.327247 2.164621 2.162808 3.745834 1.082088 2.772802 2.771509 8.685567 9.336103 8.052734 6.630820 8.299079 10.108724 10.390351 8.044905 8.999917 9.007939 0.000000 2.074777 1.016095 2.390435 3.235328 2.398732 2.732563 2.502839 3.108421 3.603960 3.142713 3.903057 4.108589 3.995753 3.724533 4.315056 2.039573 4.551138 4.659679 5.636050 3.539011 4.305235 3.745873 2.614818 3.995832 4.736559 5.039571 4.444094 4.553025 4.496055 5.611955 0.000000 6.823410 5.605598 3.340738 4.783077 8.065824 8.069410 7.875449 8.607037 8.612642 7.880768 9.113028 9.114284 9.210456 2.156943 4.035355 4.438845 2.650075 1.091034 5.085450 8.842385 8.863485 8.536234 6.870081 8.313437 9.702531 9.707215 9.201955 9.842307 9.804926 2.435932 5.670469 0.000000 6.156944 4.857911 2.706029 4.722814 7.015304 7.101052 7.045360 7.336065 7.491023 7.221525 7.712546 7.785830 8.453565 2.139011 4.412547 3.976201 3.257117 1.094153 5.725329 7.555645 7.831527 7.978440 6.336648 7.697046 8.195665 8.320792 8.605849 9.127833 8.905537 3.543940 4.678053 1.777810 0.000000 6.187088 4.870781 2.722143 4.720563 7.007823 6.779522 7.067395 7.596076 7.173204 6.583609 7.943745 7.742392 8.493872 2.138238 4.401292 3.985520 3.242146 1.094416 5.708127 8.018546 7.302995 7.367075 5.626823 6.878141 8.596867 8.264767 8.660949 8.995452 9.115152 3.520537 4.705875 1.777183 1.761939 0.000000 4.993256 4.939154 4.712035 2.708492 7.407850 8.021068 6.223647 8.164126 9.244026 7.648494 9.366282 9.854898 6.743491 4.408174 2.138017 3.965481 3.248493 5.718910 1.094319 7.962104 9.855255 7.561479 6.793458 8.530021 10.044333 10.849846 6.062515 7.505460 7.373502 3.534533 5.855294 5.781339 6.226443 6.454434 0.000000 6.031839 5.659582 4.776798 3.343311 8.332467 8.711524 7.310862 9.170912 9.849341 8.180504 10.252608 10.561553 8.027893 4.038484 2.158047 4.431880 2.649676 5.087906 1.091070 9.118403 10.315252 8.223857 7.194249 8.915964 10.978308 11.492285 7.446233 8.698188 8.752080 2.436900 6.468223 4.872144 5.794001 5.772916 1.778235 0.000000 5.020012 4.939481 4.712294 2.710951 7.382441 7.718226 6.234742 8.378849 8.966351 7.032235 9.535452 9.797428 6.782625 4.405340 2.137695 3.968084 3.244654 5.714026 1.094393 8.384519 9.418326 6.898526 6.121379 7.781145 10.351732 10.782564 6.133947 7.331696 7.612841 3.528627 5.861550 5.781143 6.463073 6.201459 1.760998 1.778137 0.000000 C15H18N4 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 0 236.18729999999988 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3183,-1.4767,-.2139;.232,-.231,-.1883;1.9412,1.2753,-.1972;2.4127,-1.0692,-.0325;-2.5304,-.398,-.2056;-2.7479,.3155,.9902;-1.6005,-1.5703,-.2341;-3.1926,-.0231,-1.3799;-3.6324,1.3996,.9626;-2.0494,-.0771,2.2679;-4.0644,1.0635,-1.3887;-4.2841,1.7758,-.2111;-2.2119,-2.9384,-.2911;3.2497,1.5449,-.1418;3.7252,-.7913,.0189;1.5886,-.0224,-.1396;4.1942,.5206,-.0323;3.6479,2.9902,-.2026;4.654,-1.9636,.1363;-3.0164,-.5845,-2.2916;-3.8134,1.9543,1.8778;-2.1768,-1.1427,2.4809;-.9727,.1103,2.2045;-2.4391,.4889,3.1161;-4.5676,1.3488,-2.306;-4.9631,2.6217,-.2037;-1.4412,-3.7112,-.303;-2.8689,-3.097,.5715;-2.8355,-3.0401,-1.1862;5.2531,.7394,.0109;-.3491,.5966,-.2878;4.7317,3.1118,-.1722;3.2658,3.4467,-1.1206;3.2078,3.5354,.6381;4.5119,-2.64,-.7121;5.6988,-1.6512,.1685;4.4257,-2.5318,1.0435; 0.6740797 0.2006916 0.1733852 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= 526 RedAO= T EigKep= 1.39D-06 NBF= 526 NBsUse= 525 1.00D-06 EigRej= 6.08D-07 NBFU= 525 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= 543 543 543 543 543 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -801.706172230628 -801.706172231 1 7.980972512936e+02 -4.561809421301e+03 1.612901579755e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324016244 LenY= 11323718674 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.1170 301.15 0.0750 0.000 68 69 0.69728 -801.554875038 2 Singlet-A 4.4281 279.99 0.3831 0.000 68 70 0.69087 68 72 -0.11115 3 Singlet-A 4.5692 271.35 0.0060 0.000 65 69 -0.15983 66 69 0.64721 66 70 -0.13471 67 69 0.16849 4 Singlet-A 4.7807 259.34 0.0017 0.000 68 71 0.69611 5 Singlet-A 4.8863 253.74 0.5327 0.000 68 70 0.10259 68 72 0.68066 6 Singlet-A 5.1060 242.82 0.0043 0.000 65 70 -0.11339 66 70 0.50268 66 72 0.31953 67 69 0.12886 67 70 0.27461 7 Singlet-A 5.1517 240.67 0.0241 0.000 65 70 -0.10510 65 71 -0.25348 65 72 0.13762 66 69 -0.12417 66 70 -0.27901 67 69 0.30047 67 70 0.38165 67 71 -0.19038 8 Singlet-A 5.2993 233.96 0.0006 0.000 65 69 0.19099 65 70 0.17677 65 71 0.13208 67 69 0.53527 67 70 -0.12785 67 71 0.16551 67 72 0.13895 68 73 -0.19344 9 Singlet-A 5.3082 233.57 0.0011 0.000 67 69 0.15362 68 73 0.66194 10 Singlet-A 5.4489 227.54 0.0107 0.000 65 69 0.42251 65 70 0.26574 65 72 0.10593 66 69 0.15374 67 69 -0.21327 67 70 0.33254 67 71 0.12545 67 72 0.10321 PT9678.500S Mon Feb 6 19:02:24 2023 -14.36634 -14.34858 -14.30873 -14.30569 -10.27690 -10.22848 -10.22787 -10.21889 -10.19099 -10.18761 -10.17991 -10.17686 -10.17540 -10.17456 -10.16795 -10.16421 -10.16373 -10.16252 -10.16157 -1.03552 -0.98001 -0.89633 -0.87674 -0.85476 -0.79200 -0.77675 -0.75813 -0.74256 -0.72206 -0.70174 -0.68825 -0.63639 -0.63238 -0.61262 -0.59485 -0.56961 -0.53471 -0.53120 -0.51434 -0.48132 -0.47745 -0.47160 -0.46013 -0.44016 -0.42690 -0.42548 -0.41935 -0.41653 -0.41351 -0.40726 -0.40448 -0.40132 -0.39231 -0.38858 -0.38596 -0.37406 -0.36789 -0.36068 -0.35235 -0.34664 -0.31947 -0.29987 -0.28931 -0.28496 -0.26094 -0.25589 -0.25213 -0.21785 -0.04060 -0.03101 -0.01729 -0.01540 0.00285 0.01272 0.01681 0.01990 0.02387 0.02765 0.03507 0.04193 0.04249 0.04641 0.05030 0.05119 0.05696 0.06224 0.06816 0.07001 0.07159 0.07714 0.07845 0.08052 0.08690 0.08842 0.09525 0.09799 0.10355 0.10655 0.11125 0.11191 0.11590 0.12021 0.12353 0.12835 0.13144 0.13611 0.13949 0.14247 0.14532 0.15006 0.15527 0.15612 0.16107 0.16430 0.16530 0.17175 0.17521 0.17833 0.18074 0.18506 0.18666 0.18790 0.19070 0.19508 0.19790 0.20096 0.20273 0.20563 0.20875 0.21527 0.21874 0.21980 0.22227 0.22683 0.22811 0.23175 0.23234 0.23508 0.23890 0.24243 0.24683 0.24838 0.25049 0.25444 0.25962 0.26404 0.26542 0.26794 0.27091 0.27421 0.27519 0.28145 0.28529 0.28715 0.29082 0.29884 0.29978 0.30158 0.31071 0.31277 0.31873 0.32230 0.32632 0.33055 0.33261 0.33801 0.34280 0.35265 0.35597 0.36117 0.37099 0.37177 0.37850 0.38819 0.39197 0.39758 0.40807 0.41281 0.41818 0.42607 0.42753 0.43884 0.44630 0.45225 0.46049 0.46716 0.47890 0.48309 0.48495 0.49101 0.49907 0.50493 0.52095 0.52378 0.53968 0.55157 0.55505 0.55805 0.56765 0.56850 0.57257 0.58129 0.58771 0.59192 0.59751 0.60072 0.60657 0.61075 0.61591 0.61854 0.62680 0.63416 0.63917 0.64108 0.65490 0.65785 0.66141 0.67024 0.67713 0.67996 0.68633 0.69715 0.70461 0.70896 0.71170 0.71486 0.72249 0.72325 0.73565 0.73700 0.74261 0.74668 0.74923 0.75552 0.76131 0.77407 0.78259 0.78751 0.79996 0.81262 0.82061 0.83129 0.83599 0.84083 0.84769 0.84885 0.85473 0.86528 0.87965 0.89206 0.89760 0.90850 0.92022 0.92636 0.93988 0.94249 0.94796 0.96146 0.96236 0.97241 0.97408 0.98120 0.98865 0.99785 1.00119 1.01173 1.01800 1.02091 1.03066 1.03544 1.04325 1.04950 1.05885 1.07815 1.08187 1.10332 1.10795 1.11116 1.12704 1.15493 1.16125 1.19435 1.21689 1.22674 1.24215 1.24394 1.25448 1.27382 1.31506 1.32220 1.34413 1.34801 1.36360 1.37191 1.37442 1.38478 1.40964 1.41579 1.42963 1.44176 1.45907 1.46156 1.46511 1.47976 1.48580 1.49936 1.50494 1.50712 1.51021 1.51922 1.52799 1.54873 1.55385 1.56061 1.56472 1.56767 1.57167 1.57416 1.58557 1.58942 1.59881 1.61185 1.61687 1.62093 1.62523 1.62884 1.64860 1.65708 1.67125 1.67593 1.69090 1.69891 1.70364 1.71160 1.73307 1.75158 1.75387 1.75636 1.77117 1.78022 1.78556 1.79878 1.80833 1.81905 1.82764 1.83211 1.83324 1.84158 1.85519 1.86335 1.88248 1.89191 1.90816 1.92701 1.92781 1.93816 1.94797 1.95292 1.96023 1.96678 1.98516 2.00817 2.01411 2.02454 2.04098 2.05169 2.05476 2.06186 2.07189 2.08336 2.10448 2.13536 2.15185 2.16544 2.17984 2.18610 2.20859 2.20871 2.22827 2.23372 2.23519 2.25154 2.26325 2.30427 2.31621 2.34000 2.35778 2.36144 2.37863 2.39870 2.40521 2.41154 2.41714 2.42199 2.45200 2.46118 2.46571 2.47384 2.48230 2.49275 2.51400 2.51726 2.52903 2.53266 2.53989 2.54220 2.55539 2.55924 2.57524 2.58112 2.59100 2.61030 2.61516 2.63787 2.64266 2.64399 2.66356 2.67259 2.68042 2.68603 2.70072 2.70783 2.71499 2.71956 2.73474 2.73747 2.75074 2.75611 2.77056 2.77872 2.78350 2.79868 2.80710 2.82210 2.83104 2.84066 2.86545 2.87303 2.88066 2.90438 2.91944 2.92909 2.94004 2.94908 2.95524 2.96053 2.97420 2.99012 3.00768 3.01733 3.02256 3.03027 3.04975 3.08521 3.11280 3.14119 3.18169 3.20678 3.21124 3.24945 3.27942 3.30127 3.35310 3.37727 3.39551 3.42107 3.44942 3.49578 3.54029 3.54846 3.58180 3.63531 3.68343 3.69661 3.77788 3.79699 3.79970 3.80071 3.80954 3.82576 3.83934 3.86569 3.87120 3.89910 3.90969 3.94332 3.96537 3.98201 4.03355 4.03597 4.04787 4.11408 4.17532 4.21479 4.25018 4.27503 4.34873 4.37726 4.43829 4.53625 4.59545 4.81545 4.85084 5.10977 5.32542 5.52070 23.61644 23.76021 23.89972 23.90467 23.91997 23.92683 23.96767 23.97744 23.99166 24.00669 24.02847 24.08685 24.09778 24.10952 24.18767 35.57181 35.60437 35.70001 35.72584 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 N N N N 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 -0.061552 -0.182074 -0.068571 -0.220319 0.701320 -0.123308 -0.291892 -0.119711 -0.313562 -0.704096 -0.216106 -0.067326 -0.608546 0.445787 0.578721 -0.326734 -0.617729 -0.507664 -0.516245 0.156887 0.151952 0.176665 0.179512 0.161652 0.160320 0.159627 0.170172 0.176763 0.179321 0.155277 0.368060 0.163600 0.173905 0.174753 0.174587 0.161549 0.175004 -0.00000 -0.5119 1.9571 0.4377 2.0697 -87.5744 -111.1102 -108.6987 2.9944 1.6115 0.9624 14.8867 -8.6491 -6.2376 2.9944 1.6115 0.9624 108.7108 7.1499 -0.0157 -2.8138 27.0032 -7.9003 -21.4118 1.0707 2.4359 -4.4646 -6027.7605 -1727.9418 -618.1271 -95.2952 58.5144 43.4742 4.9234 11.2926 7.9266 -1208.5979 -1157.4011 -389.9233 -6.5237 -6.6968 -14.3847 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR APULGAR 2023-02-06T00:00:00.000 0 Electronic spectrum ferimzone_E CONF15 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-801.7061722 RMSD=1.501e-09 PG=C01 [X(C15H18N4)] 0 -0.221252526 1.2982121929 0.8072809073 0 0.2613256701 0.1734678375 0.2096872936 0 1.873895113 -1.1606574451 -0.6904553715 0 2.3964101614 1.0940430497 -0.0666776549 0 -2.4301627014 0.2141082313 0.85218473 0 -2.9160781902 -0.0127569259 -0.4512148833 0 -1.4673827626 1.3275280647 1.1225139805 0 -2.8532234591 -0.5952051922 1.912454812 0 -3.8194271429 -1.0633858345 -0.6472694336 0 -2.4779287178 0.8527138292 -1.6059314777 0 -3.7481527392 -1.6407683425 1.6957858523 0 -4.2323340452 -1.8733191303 0.4097164519 0 -1.9983006451 2.5518874156 1.8065064111 0 3.1315383371 -1.339185602 -1.1082245765 0 3.6583302093 0.906575321 -0.4847267779 0 1.5698708863 0.0509448598 -0.1892893885 0 4.0744612393 -0.3113141711 -1.0207622031 0 3.4748579495 -2.6872021151 -1.6705056393 0 4.5902632618 2.0741440828 -0.3463406963 0 -2.4719638556 -0.4057030991 2.9104717125 0 -4.2058723736 -1.2456528462 -1.6450238286 0 -2.6028990888 1.9154476723 -1.3777225025 0 -1.4194344789 0.6974384172 -1.8382224803 0 -3.0552381368 0.6270693583 -2.5045070526 0 -4.0645496604 -2.2653360437 2.5238761624 0 -4.9322477113 -2.6819312038 0.2282394583 0 -1.2108369131 3.2945786365 1.9462501954 0 -2.8106873349 2.9933248266 1.2182462123 0 -2.4213382107 2.2897896699 2.7826573814 0 5.0924159111 -0.4569461489 -1.3576206393 0 -0.3201701723 -0.6540124158 0.1117708127 0 4.5237768662 -2.7464297971 -1.9648106472 0 3.2701239286 -3.4662490137 -0.9300046482 0 2.8505984781 -2.8983147802 -2.5442782888 0 4.6519617727 2.3814187693 0.7021388571 0 5.5930228285 1.8369547218 -0.7050153288 0 4.2047889529 2.9288545297 -0.9107666498 Gaussian 16 6-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C15H18N4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.18729999999988 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2213,1.2982,.8073;.2613,.1735,.2097;1.8739,-1.1607,-.6905;2.3964,1.094,-.0667;-2.4302,.2141,.8522;-2.9161,-.0128,-.4512;-1.4674,1.3275,1.1225;-2.8532,-.5952,1.9125;-3.8194,-1.0634,-.6473;-2.4779,.8527,-1.6059;-3.7482,-1.6408,1.6958;-4.2323,-1.8733,.4097;-1.9983,2.5519,1.8065;3.1315,-1.3392,-1.1082;3.6583,.9066,-.4847;1.5699,.0509,-.1893;4.0745,-.3113,-1.0208;3.4749,-2.6872,-1.6705;4.5903,2.0741,-.3463;-2.472,-.4057,2.9105;-4.2059,-1.2457,-1.645;-2.6029,1.9154,-1.3777;-1.4194,.6974,-1.8382;-3.0552,.6271,-2.5045;-4.0645,-2.2653,2.5239;-4.9322,-2.6819,.2282;-1.2108,3.2946,1.9463;-2.8107,2.9933,1.2182;-2.4213,2.2898,2.7827;5.0924,-.4569,-1.3576;-.3202,-.654,.1118;4.5238,-2.7464,-1.9648;3.2701,-3.4662,-.93;2.8506,-2.8983,-2.5443;4.652,2.3814,.7021;5.593,1.837,-.705;4.2048,2.9289,-.9108; oldchk=/home/apulgar/almacen/pesticidas/unknown_mode_of_action/ferimzone_E/gaus #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point ferimzone_E CONF15 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 14 14 14 14 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 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 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 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1017 A 903 A 903 1300 1017 68 68 1349.1397731974 37 37 37 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 -0.0317523188 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.362002 0.000000 3.560744 2.278273 0.000000 2.767245 2.341457 2.397039 0.000000 2.461012 2.767411 4.774373 4.991433 0.000000 3.250313 3.250749 4.931405 5.440166 1.409408 0.000000 1.285718 2.270141 4.543354 4.049394 1.496572 2.524224 0.000000 3.425450 3.631899 5.425913 5.859111 1.399336 2.435186 2.498292 0.000000 4.543096 4.349336 5.694317 6.605166 2.410479 1.399392 3.792191 2.775776 0.000000 3.333864 3.355795 4.881612 5.117296 2.540164 1.508106 2.948061 3.823135 2.527863 0.000000 4.676117 4.644982 6.126343 6.952778 2.426794 2.819997 3.786996 1.393214 2.414199 4.328078 0.000000 5.128883 4.941895 6.245342 7.278217 2.793019 2.436273 4.289342 2.407020 1.394168 3.817333 1.393731 0.000000 2.393335 3.648647 5.917069 4.994758 2.561727 3.537940 1.499592 3.262868 4.733679 3.842130 4.544514 5.150183 0.000000 4.676135 3.501876 1.337187 2.746968 6.098233 6.226134 5.765209 6.745027 6.971690 6.043034 7.435293 7.537643 7.067627 0.000000 4.107776 3.543910 2.738610 1.342517 6.271889 6.638459 5.388261 7.099448 7.734599 6.238083 8.130165 8.413705 6.320939 2.389498 0.000000 2.399365 1.373494 1.345949 1.336508 4.136612 4.494041 3.546181 4.939494 5.522319 4.362842 5.890397 6.142246 4.792678 2.283793 2.276192 0.000000 4.938165 4.035966 2.381801 2.387711 6.789266 7.020054 6.163722 7.528424 7.938424 6.680659 8.386917 8.572571 7.284903 1.397595 1.394186 2.663748 0.000000 5.973624 4.695247 2.419487 4.246543 7.046335 7.034443 6.953040 7.566946 7.542572 6.926099 8.037339 8.024371 8.336254 1.500392 3.788795 3.649716 2.535061 0.000000 5.008353 4.760403 4.238043 2.419050 7.360882 7.791747 6.277742 8.223933 8.980955 7.282705 9.354145 9.694963 6.947817 3.789349 1.500289 3.638787 2.532056 5.066356 0.000000 3.520290 3.885942 5.694130 5.900315 2.149990 3.413588 2.685157 1.085038 3.860793 4.688448 2.151629 3.392135 3.192247 6.958487 7.129513 5.114047 7.636700 7.845717 8.162813 0.000000 5.325621 5.040805 6.154835 7.180215 3.394127 2.146807 4.666889 3.861139 1.085392 2.718540 3.395090 2.148633 5.586389 7.357615 8.235536 6.095862 8.356232 7.814879 9.491029 4.946160 0.000000 3.290511 3.709198 5.475075 5.233224 2.810139 2.162052 2.808243 4.146240 3.299538 1.094121 4.837844 4.494969 3.303015 6.599170 6.404550 4.722367 7.047910 7.629498 7.268460 4.877858 3.554368 0.000000 2.965680 2.700636 3.951697 4.225676 2.914356 2.160581 3.027420 4.218324 3.206062 1.094751 4.835220 4.424300 4.130147 5.039056 5.259219 3.474605 5.645238 5.952984 6.343303 4.987468 3.402523 1.759601 0.000000 4.410198 4.309548 5.548252 5.990121 3.439278 2.155169 4.020847 4.587409 2.625063 1.091622 4.823451 4.016242 4.838066 6.640178 7.016383 5.204208 7.342661 7.370353 8.074986 5.543358 2.360034 1.770359 1.767694 0.000000 5.515116 5.478725 6.842322 7.729191 3.407846 3.904391 4.649491 2.151856 3.400137 5.412477 1.084401 2.156734 5.290524 8.113790 8.874434 6.668817 9.089893 8.637909 10.098268 2.478713 4.294118 5.902359 5.899370 5.888069 0.000000 6.194377 5.926791 7.034334 8.249496 3.877729 3.413369 5.374084 3.393133 2.150482 4.677775 2.154018 1.084743 6.204178 8.283342 9.337223 7.065443 9.396842 8.618856 10.659672 4.292852 2.469743 5.398229 5.294361 4.684074 2.489257 0.000000 2.502400 3.863191 6.026352 4.680434 3.488987 4.426529 2.147940 4.222439 5.702889 4.492908 5.555030 6.180417 1.091429 7.046830 5.943147 4.776403 7.052659 8.415365 6.355958 4.026444 6.517759 3.858579 4.594658 5.506965 6.276144 7.247008 0.000000 3.122094 4.290227 6.545535 5.689654 2.828930 3.440165 2.142081 3.655309 4.577620 3.559343 4.752021 5.134104 1.095851 7.713181 7.007341 5.461506 7.958585 8.951053 7.620164 3.812053 5.302244 2.818519 4.068007 4.417902 5.561506 6.139191 1.783330 0.000000 3.118608 4.277345 6.512843 5.723567 2.834653 4.000552 2.142908 3.044170 4.996282 4.618236 4.288474 5.122697 1.095686 7.690440 7.039279 5.456615 7.964117 8.908773 7.681125 2.698996 5.940394 4.181131 4.989181 5.578582 4.849359 6.127620 1.781710 1.758959 0.000000 6.000204 5.117940 3.361428 3.367573 7.869101 8.071856 7.236461 8.593352 8.960654 7.686806 9.427639 9.595861 8.327247 2.164621 2.162808 3.745834 1.082088 2.772802 2.771509 8.685567 9.336103 8.052734 6.630820 8.299079 10.108724 10.390351 8.044905 8.999917 9.007939 0.000000 2.074777 1.016095 2.390435 3.235328 2.398732 2.732563 2.502839 3.108421 3.603960 3.142713 3.903057 4.108589 3.995753 3.724533 4.315056 2.039573 4.551138 4.659679 5.636050 3.539011 4.305235 3.745873 2.614818 3.995832 4.736559 5.039571 4.444094 4.553025 4.496055 5.611955 0.000000 6.823410 5.605598 3.340738 4.783077 8.065824 8.069410 7.875449 8.607037 8.612642 7.880768 9.113028 9.114284 9.210456 2.156943 4.035355 4.438845 2.650075 1.091034 5.085450 8.842385 8.863485 8.536234 6.870081 8.313437 9.702531 9.707215 9.201955 9.842307 9.804926 2.435932 5.670469 0.000000 6.156944 4.857911 2.706029 4.722814 7.015304 7.101052 7.045360 7.336065 7.491023 7.221525 7.712546 7.785830 8.453565 2.139011 4.412547 3.976201 3.257117 1.094153 5.725329 7.555645 7.831527 7.978440 6.336648 7.697046 8.195665 8.320792 8.605849 9.127833 8.905537 3.543940 4.678053 1.777810 0.000000 6.187088 4.870781 2.722143 4.720563 7.007823 6.779522 7.067395 7.596076 7.173204 6.583609 7.943745 7.742392 8.493872 2.138238 4.401292 3.985520 3.242146 1.094416 5.708127 8.018546 7.302995 7.367075 5.626823 6.878141 8.596867 8.264767 8.660949 8.995452 9.115152 3.520537 4.705875 1.777183 1.761939 0.000000 4.993256 4.939154 4.712035 2.708492 7.407850 8.021068 6.223647 8.164126 9.244026 7.648494 9.366282 9.854898 6.743491 4.408174 2.138017 3.965481 3.248493 5.718910 1.094319 7.962104 9.855255 7.561479 6.793458 8.530021 10.044333 10.849846 6.062515 7.505460 7.373502 3.534533 5.855294 5.781339 6.226443 6.454434 0.000000 6.031839 5.659582 4.776798 3.343311 8.332467 8.711524 7.310862 9.170912 9.849341 8.180504 10.252608 10.561553 8.027893 4.038484 2.158047 4.431880 2.649676 5.087906 1.091070 9.118403 10.315252 8.223857 7.194249 8.915964 10.978308 11.492285 7.446233 8.698188 8.752080 2.436900 6.468223 4.872144 5.794001 5.772916 1.778235 0.000000 5.020012 4.939481 4.712294 2.710951 7.382441 7.718226 6.234742 8.378849 8.966351 7.032235 9.535452 9.797428 6.782625 4.405340 2.137695 3.968084 3.244654 5.714026 1.094393 8.384519 9.418326 6.898526 6.121379 7.781145 10.351732 10.782564 6.133947 7.331696 7.612841 3.528627 5.861550 5.781143 6.463073 6.201459 1.760998 1.778137 0.000000 C15H18N4 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 0 236.18729999999988 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3183,-1.4767,-.2139;.232,-.231,-.1883;1.9412,1.2753,-.1972;2.4127,-1.0692,-.0325;-2.5304,-.398,-.2056;-2.7479,.3155,.9902;-1.6005,-1.5703,-.2341;-3.1926,-.0231,-1.3799;-3.6324,1.3996,.9626;-2.0494,-.0771,2.2679;-4.0644,1.0635,-1.3887;-4.2841,1.7758,-.2111;-2.2119,-2.9384,-.2911;3.2497,1.5449,-.1418;3.7252,-.7913,.0189;1.5886,-.0224,-.1396;4.1942,.5206,-.0323;3.6479,2.9902,-.2026;4.654,-1.9636,.1363;-3.0164,-.5845,-2.2916;-3.8134,1.9543,1.8778;-2.1768,-1.1427,2.4809;-.9727,.1103,2.2045;-2.4391,.4889,3.1161;-4.5676,1.3488,-2.306;-4.9631,2.6217,-.2037;-1.4412,-3.7112,-.303;-2.8689,-3.097,.5715;-2.8355,-3.0401,-1.1862;5.2531,.7394,.0109;-.3491,.5966,-.2878;4.7317,3.1118,-.1722;3.2658,3.4467,-1.1206;3.2078,3.5354,.6381;4.5119,-2.64,-.7121;5.6988,-1.6512,.1685;4.4257,-2.5318,1.0435; 0.6740797 0.2006916 0.1733852 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= 903 RedAO= T EigKep= 1.26D-06 NBF= 903 NBsUse= 901 1.00D-06 EigRej= 8.48D-07 NBFU= 901 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= 1006 1006 1006 1006 1006 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -801.711368808450 -801.760696223214 -0.049327414764 -801.760748205953 -0.000051982739 -801.760887796774 -0.000139590822 -801.760892292474 -0.000004495699 -801.760894833668 -0.000002541195 -801.760894934241 -0.000000100573 -801.760894950112 -0.000000015871 -801.760894951796 -0.000000001683 -801.760894951942 -0.000000000147 -801.760894951991 -0.000000000048 -801.760894952 11 7.978628689151e+02 -4.561854853237e+03 1.613126671348e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322534656 LenY= 11321499350 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. PT8987.400S Mon Feb 6 19:21:10 2023 -14.36484 -14.34724 -14.30691 -14.30386 -10.27397 -10.22639 -10.22581 -10.21722 -10.18982 -10.18631 -10.17851 -10.17551 -10.17407 -10.17328 -10.16577 -10.16293 -10.16225 -10.16106 -10.16024 -1.03236 -0.97645 -0.89319 -0.87464 -0.85252 -0.78991 -0.77540 -0.75647 -0.74106 -0.72083 -0.70023 -0.68721 -0.63400 -0.63063 -0.61074 -0.59360 -0.56776 -0.53250 -0.52960 -0.51213 -0.48015 -0.47628 -0.46986 -0.45921 -0.43919 -0.42618 -0.42492 -0.41890 -0.41566 -0.41249 -0.40620 -0.40408 -0.40009 -0.39168 -0.38760 -0.38535 -0.37303 -0.36749 -0.36033 -0.35150 -0.34557 -0.31848 -0.29902 -0.28852 -0.28425 -0.26063 -0.25511 -0.25187 -0.21714 -0.04021 -0.03081 -0.01770 -0.01510 0.00172 0.01131 0.01697 0.01922 0.02314 0.02668 0.03366 0.04049 0.04090 0.04510 0.04889 0.04979 0.05519 0.06121 0.06645 0.06864 0.07046 0.07558 0.07668 0.07946 0.08557 0.08641 0.09416 0.09653 0.10232 0.10606 0.10916 0.11141 0.11416 0.11932 0.12177 0.12616 0.12977 0.13465 0.13812 0.14057 0.14325 0.14731 0.15278 0.15369 0.15776 0.16077 0.16419 0.16936 0.17067 0.17456 0.17837 0.18235 0.18315 0.18616 0.18821 0.19030 0.19376 0.19679 0.19869 0.20009 0.20266 0.20895 0.21148 0.21438 0.21688 0.22069 0.22167 0.22409 0.22599 0.22873 0.23240 0.23418 0.24032 0.24164 0.24468 0.24781 0.25191 0.25410 0.25655 0.25938 0.26250 0.26602 0.26628 0.27109 0.27325 0.27989 0.28765 0.28856 0.29002 0.29033 0.29818 0.30024 0.30517 0.31039 0.31266 0.31683 0.31911 0.32733 0.32905 0.33551 0.33680 0.33848 0.34164 0.34615 0.34619 0.34859 0.35263 0.35843 0.36051 0.36316 0.37129 0.37549 0.37880 0.38120 0.38271 0.38893 0.39725 0.40226 0.40447 0.40707 0.41507 0.41875 0.42985 0.43323 0.43804 0.44141 0.44404 0.44731 0.45577 0.45830 0.46516 0.47122 0.47682 0.48084 0.48463 0.48796 0.49075 0.50340 0.50625 0.50750 0.51347 0.51782 0.52058 0.53078 0.53720 0.53823 0.54215 0.54626 0.55592 0.55890 0.56323 0.56554 0.57097 0.57414 0.57710 0.58004 0.58492 0.58671 0.58829 0.59460 0.59879 0.60304 0.60558 0.60674 0.61194 0.61473 0.62152 0.62326 0.62357 0.63101 0.63919 0.63989 0.64516 0.64748 0.64951 0.65468 0.65947 0.66175 0.66524 0.67046 0.67695 0.67864 0.68099 0.68459 0.68996 0.69827 0.70125 0.70511 0.71153 0.71200 0.71638 0.72469 0.73178 0.73387 0.73842 0.74073 0.74388 0.74670 0.74991 0.75570 0.75785 0.76093 0.76345 0.77030 0.77333 0.77824 0.78285 0.79007 0.79348 0.79553 0.80518 0.80682 0.81659 0.81728 0.81984 0.82653 0.83880 0.84158 0.85166 0.85383 0.86737 0.87218 0.87869 0.88545 0.89084 0.89190 0.89956 0.90997 0.91168 0.91777 0.92852 0.93301 0.93953 0.94559 0.94905 0.95656 0.95878 0.96303 0.97039 0.98082 0.98540 0.98849 0.99538 1.00168 1.00873 1.01179 1.02213 1.02794 1.03675 1.03910 1.04056 1.04300 1.04864 1.05862 1.06539 1.07033 1.07837 1.08448 1.08690 1.09784 1.10370 1.11073 1.11625 1.12158 1.13062 1.13435 1.13770 1.14175 1.14903 1.15574 1.16055 1.16585 1.17222 1.18066 1.18158 1.18290 1.18671 1.19156 1.19575 1.19972 1.20840 1.21274 1.21668 1.22530 1.23303 1.23547 1.24393 1.24882 1.25169 1.25713 1.26037 1.26555 1.27240 1.27651 1.27797 1.28703 1.29305 1.30129 1.30414 1.31199 1.31275 1.32183 1.32832 1.33274 1.33513 1.34114 1.34915 1.35874 1.36412 1.37308 1.38017 1.38493 1.38936 1.39952 1.40591 1.40886 1.41687 1.41959 1.42454 1.42762 1.43783 1.44027 1.44248 1.44730 1.45538 1.45808 1.46396 1.47880 1.48912 1.49369 1.49775 1.50062 1.51404 1.52365 1.52997 1.53794 1.54567 1.54984 1.55235 1.55784 1.56235 1.56543 1.57380 1.58098 1.59166 1.59488 1.60238 1.60656 1.62409 1.62870 1.63831 1.65228 1.65961 1.66542 1.67603 1.69061 1.70563 1.71385 1.71481 1.72095 1.73313 1.73691 1.74636 1.75629 1.76503 1.77296 1.78636 1.80858 1.82351 1.82938 1.83641 1.84711 1.85921 1.86278 1.87290 1.88964 1.89331 1.89559 1.90440 1.91223 1.91966 1.93717 1.94199 1.95635 1.95995 1.96796 1.97299 1.99110 1.99542 2.00994 2.01920 2.02869 2.04815 2.05067 2.06346 2.06766 2.06962 2.07599 2.07805 2.08026 2.09702 2.10080 2.10720 2.11295 2.13160 2.13531 2.15346 2.16110 2.17642 2.18210 2.18715 2.20582 2.21965 2.23997 2.24808 2.26961 2.28488 2.29002 2.29962 2.31834 2.35526 2.35868 2.37110 2.38945 2.40184 2.40517 2.41675 2.43203 2.44591 2.45846 2.48068 2.48424 2.50478 2.51991 2.52653 2.53976 2.54711 2.56945 2.58709 2.60234 2.61680 2.62170 2.63246 2.64468 2.66472 2.67368 2.69151 2.70338 2.71172 2.71861 2.72345 2.76880 2.77288 2.78085 2.79296 2.79626 2.79833 2.80073 2.81006 2.81991 2.82816 2.83259 2.83840 2.84591 2.84969 2.85664 2.86344 2.86696 2.87317 2.87701 2.89049 2.89568 2.90193 2.91180 2.91754 2.92073 2.92716 2.92861 2.93629 2.94356 2.94727 2.96239 2.97259 2.98565 2.99380 2.99819 3.00286 3.01013 3.01659 3.02626 3.03812 3.05708 3.06149 3.07323 3.07887 3.09322 3.10083 3.10436 3.13704 3.14457 3.16015 3.17646 3.18317 3.18665 3.18974 3.19729 3.20886 3.21152 3.22585 3.23115 3.24355 3.24852 3.25208 3.25721 3.26660 3.27195 3.28149 3.29149 3.29806 3.30294 3.31415 3.31969 3.32522 3.33352 3.33607 3.34086 3.35169 3.35482 3.36934 3.38216 3.39097 3.39646 3.40098 3.41613 3.42534 3.43436 3.45387 3.46116 3.46352 3.47373 3.47566 3.47853 3.48641 3.49564 3.51632 3.52300 3.53812 3.54071 3.55314 3.55684 3.57516 3.58082 3.59126 3.59582 3.62079 3.63139 3.64330 3.66027 3.66886 3.67878 3.68606 3.69406 3.69673 3.71473 3.72518 3.72969 3.75804 3.76826 3.78534 3.79136 3.79854 3.81293 3.82607 3.84842 3.85188 3.86802 3.88964 3.89424 3.89818 3.90078 3.92129 3.95249 3.95983 3.97603 3.98729 3.99213 4.01519 4.03543 4.05339 4.05373 4.07627 4.08777 4.09485 4.11458 4.11832 4.12725 4.14139 4.15909 4.16365 4.16828 4.18360 4.20774 4.21675 4.23961 4.25079 4.25556 4.25633 4.26663 4.27536 4.28478 4.28744 4.29469 4.30190 4.30828 4.30974 4.31386 4.32455 4.32704 4.33192 4.34203 4.34792 4.35102 4.35801 4.36484 4.37370 4.37798 4.38257 4.38512 4.39152 4.39941 4.41321 4.42070 4.43283 4.43876 4.45056 4.45321 4.45733 4.46728 4.48052 4.48237 4.48845 4.50975 4.51275 4.52039 4.52961 4.53405 4.54105 4.54382 4.56232 4.59445 4.60642 4.60969 4.61719 4.62768 4.63544 4.63789 4.65827 4.66642 4.68948 4.71547 4.72021 4.74559 4.75527 4.78149 4.78755 4.79926 4.80615 4.82396 4.83868 4.84230 4.88262 4.90376 4.92181 4.93108 4.99443 5.00544 5.01344 5.03177 5.05305 5.08074 5.13406 5.22187 5.22713 5.26695 5.29846 5.33674 5.35249 5.38153 5.40837 5.44976 5.47380 5.59300 5.65599 5.71326 5.75660 5.76630 5.77354 5.77936 5.78227 5.80186 5.81645 5.83153 5.83890 5.84797 5.88297 5.92199 5.94636 5.95456 5.97854 6.03554 6.05319 6.13890 6.19902 6.25166 6.28970 6.55577 6.60317 6.76212 7.02839 7.09989 7.12422 7.12622 7.15311 7.16395 7.19524 7.20653 7.21644 7.22264 7.24594 7.29749 7.30856 7.31771 7.32606 7.33363 7.34808 7.35499 7.36364 7.37366 7.38610 7.40082 7.42508 7.43018 7.43636 7.44547 7.44729 7.45116 7.47054 7.49067 7.51343 7.53292 7.54487 7.55701 7.58717 7.61222 7.64040 7.65877 7.66965 7.69309 7.69540 7.77832 7.79418 7.84210 7.85297 7.87502 7.89789 7.91822 7.94138 7.95427 7.96825 7.98868 7.99520 8.05709 8.06441 8.07302 8.08934 8.10230 8.10447 8.13734 8.21543 8.23623 8.28949 8.31126 8.32113 8.33081 8.35853 8.37399 8.45652 8.47642 8.49396 8.51515 8.60611 8.62577 8.82727 9.39016 10.17200 10.38799 10.41546 10.43317 10.44022 10.51774 10.54456 10.58692 10.68750 10.72999 10.77837 10.87693 10.93203 11.04032 11.10548 11.24914 11.34700 11.53366 11.70555 11.86905 24.03052 24.37543 24.41834 24.43417 24.44567 24.61267 24.95399 24.97210 25.09893 25.18607 25.20315 25.35324 25.39825 25.56568 25.77412 36.13646 36.30286 36.33497 36.37819 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 N N N N 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 -0.880087 -0.248197 -1.008446 -1.125925 0.509418 0.850541 0.625685 -0.415813 -0.600822 -0.772903 -0.359442 -0.306862 -0.575534 0.626052 0.674495 1.241347 -0.723205 -0.293873 -0.234771 0.149077 0.139840 0.185382 0.201557 0.147719 0.153564 0.151914 0.151299 0.180234 0.174168 0.135421 0.297852 0.143338 0.164754 0.166535 0.165660 0.143609 0.166417 -0.00000 -0.5739 1.8769 0.4356 2.0105 -87.8811 -110.8766 -108.6213 3.0985 1.5183 0.9457 14.5786 -8.4169 -6.1617 3.0985 1.5183 0.9457 106.3429 6.6473 -0.1751 -2.6056 25.7960 -7.4305 -20.5580 0.9336 2.3327 -4.3980 -6032.3172 -1728.4946 -619.5712 -89.9817 55.5530 44.0140 4.9828 10.7782 7.8380 -1211.6032 -1156.9874 -389.8134 -6.2250 -6.4960 -13.4518 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR APULGAR 2023-02-06T00:00:00.000 0 Single Point ferimzone_E CONF15octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-801.760895 RMSD=3.776e-09 Dipole=-0.2857594,-0.630391,-0.3828979 Quadrupole=9.5456909,-6.6191974,-2.9264935,-1.04496,-4.8001732,0.0724394 PG=C01 [X(C15H18N4)] 0 -0.221252526 1.2982121929 0.8072809073 0 0.2613256701 0.1734678375 0.2096872936 0 1.873895113 -1.1606574451 -0.6904553715 0 2.3964101614 1.0940430497 -0.0666776549 0 -2.4301627014 0.2141082313 0.85218473 0 -2.9160781902 -0.0127569259 -0.4512148833 0 -1.4673827626 1.3275280647 1.1225139805 0 -2.8532234591 -0.5952051922 1.912454812 0 -3.8194271429 -1.0633858345 -0.6472694336 0 -2.4779287178 0.8527138292 -1.6059314777 0 -3.7481527392 -1.6407683425 1.6957858523 0 -4.2323340452 -1.8733191303 0.4097164519 0 -1.9983006451 2.5518874156 1.8065064111 0 3.1315383371 -1.339185602 -1.1082245765 0 3.6583302093 0.906575321 -0.4847267779 0 1.5698708863 0.0509448598 -0.1892893885 0 4.0744612393 -0.3113141711 -1.0207622031 0 3.4748579495 -2.6872021151 -1.6705056393 0 4.5902632618 2.0741440828 -0.3463406963 0 -2.4719638556 -0.4057030991 2.9104717125 0 -4.2058723736 -1.2456528462 -1.6450238286 0 -2.6028990888 1.9154476723 -1.3777225025 0 -1.4194344789 0.6974384172 -1.8382224803 0 -3.0552381368 0.6270693583 -2.5045070526 0 -4.0645496604 -2.2653360437 2.5238761624 0 -4.9322477113 -2.6819312038 0.2282394583 0 -1.2108369131 3.2945786365 1.9462501954 0 -2.8106873349 2.9933248266 1.2182462123 0 -2.4213382107 2.2897896699 2.7826573814 0 5.0924159111 -0.4569461489 -1.3576206393 0 -0.3201701723 -0.6540124158 0.1117708127 0 4.5237768662 -2.7464297971 -1.9648106472 0 3.2701239286 -3.4662490137 -0.9300046482 0 2.8505984781 -2.8983147802 -2.5442782888 0 4.6519617727 2.3814187693 0.7021388571 0 5.5930228285 1.8369547218 -0.7050153288 0 4.2047889529 2.9288545297 -0.9107666498