Gaussian 16 GINC-HASSIO APULGAR Optimization ferimzone_Z CONF10 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:-.3737,1.3726,.2151;.2233,.1729,.1883;2.0078,-1.2149,.324;2.2984,1.1296,.5801;-2.5231,.2802,-.2213;-2.582,-.3473,-1.4721;-1.6314,1.4479,.0234;-3.3257,-.1712,.8256;-3.4557,-1.4226,-1.6299;-1.7761,.1335,-2.6436;-4.188,-1.2412,.6499;-4.2515,-1.8685,-.5864;-2.2713,2.7964,.0615;3.3094,-1.4001,.4982;3.6026,.9415,.7572;1.5675,.0419,.375;4.1643,-.3274,.7244;3.8288,-2.7998,.4453;4.4477,2.1505,.9955;-3.2718,.3228,1.7887;-3.513,-1.9173,-2.5925;-1.5789,-.6797,-3.342;-2.318,.9058,-3.1951;-.8161,.5607,-2.3575;-4.8049,-1.5819,1.4714;-4.9211,-2.7053,-.7392;-1.5383,3.5754,.2669;-2.7605,3.0198,-.89;-3.0482,2.8394,.8288;5.2261,-.4762,.8687;-.3069,-.6818,.057;4.5937,-2.9011,-.3263;4.2962,-3.0751,1.3924;3.0305,-3.509,.2363;5.2149,2.2459,.2253;3.8452,3.0564,.9969;4.9671,2.0779,1.9525; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4732897/Gau-46172.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4732897/" chk=/home/apulgar/almacen/pesticidas/unknown_mode_of_action/ferimzone_Z/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_Z CONF10 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 1.3403 1.2745 1.3634 1.0143 1.3262 1.3327 1.3295 1.3264 1.4006 1.4895 1.3943 1.3945 1.501 1.4931 1.3854 1.0837 1.386 1.0838 1.09 1.0928 1.089 1.3877 1.0824 1.0826 1.0892 1.093 1.0928 1.3902 1.494 1.388 1.4942 1.0819 1.0912 1.0915 1.0881 1.0914 1.088 1.0913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 37 119.3028 121.4944 121.6046 116.8747 116.7986 116.431 121.5416 120.0877 118.3631 118.2186 122.0677 119.6766 124.6944 118.1944 117.1066 120.8687 119.4129 119.7183 121.5106 119.0497 119.4395 110.9952 110.7358 113.1994 107.0723 107.5447 107.0068 119.3803 120.1048 120.5148 119.934 119.8373 120.2288 111.2439 110.7457 110.9885 108.6093 108.5351 106.5628 121.1437 117.8614 120.9948 121.5427 117.4888 120.9685 114.2739 119.0544 126.6714 117.412 121.2689 121.3192 110.8322 110.7619 111.2519 106.8562 108.5403 108.4529 110.8414 111.1445 110.8138 108.5039 106.8608 108.5356 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 37 179.3677 -2.5548 0.6766 179.8675 179.7952 -0.3784 1.6308 -178.5428 0.0821 -179.9881 179.9445 0.1337 0.1759 -179.7652 179.9347 -0.2625 -179.0689 -1.291 -0.0914 177.6865 -77.7729 103.0282 103.2326 -75.9664 0.0875 -179.9613 179.0971 -0.9517 0.0664 179.9288 -177.7664 2.0961 153.6034 -87.6118 32.5545 -28.6502 90.1346 -149.6991 -0.4687 120.4198 -121.4287 178.7841 -60.3274 57.8241 -0.0546 179.9487 179.9944 -0.0024 -0.0351 179.9351 -179.8971 0.0731 0.028 -179.9421 -179.9753 0.0547 -0.1486 179.8804 179.9239 -0.0471 122.3243 -119.2479 1.459 -57.7458 60.682 -178.6112 0.0132 179.9842 179.9523 -0.0767 -120.3611 0.3919 121.1663 59.6975 -179.5495 -58.7751 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1352.6782280038 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= 1.32D-06 NBF= 526 NBsUse= 525 1.00D-06 EigRej= 6.59D-07 NBFU= 525 Berny optimization. local minimum Step number 39 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00030 0.00048 0.00064 0.00300 0.00465 0.00779 0.01402 0.01607 0.01672 0.01833 0.02036 0.02120 0.02207 0.02210 0.02225 0.02252 0.02262 0.02268 0.02277 0.02313 0.02486 0.02555 0.02713 0.02831 0.03945 0.06180 0.06664 0.07073 0.07184 0.07281 0.07409 0.07477 0.07632 0.08126 0.14574 0.15288 0.15715 0.15884 0.15957 0.15969 0.15987 0.16000 0.16004 0.16012 0.16015 0.16018 0.16033 0.16056 0.16097 0.16156 0.16410 0.16547 0.21900 0.22009 0.22505 0.22746 0.22847 0.23587 0.23955 0.24278 0.24877 0.24982 0.25384 0.26637 0.28708 0.29972 0.32463 0.32816 0.33052 0.33345 0.34130 0.34452 0.34531 0.34607 0.34644 0.34706 0.34759 0.34809 0.34905 0.34993 0.35135 0.35175 0.35254 0.35550 0.35585 0.35697 0.35739 0.35829 0.38737 0.41880 0.42871 0.43086 0.44627 0.45404 0.47307 0.47439 0.48389 0.48919 0.52766 0.55707 0.56391 0.57930 0.59507 0.63575 0.79017 -5.12456018e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 2.57390 2.42963 2.59553 1.92014 2.52695 2.54342 2.53693 2.52568 2.66338 2.82813 2.64437 2.64447 2.84993 2.83382 2.63279 2.05042 2.63458 2.05109 2.06287 2.06759 2.06877 2.63377 2.04922 2.04987 2.06250 2.07087 2.07053 2.64103 2.83532 2.63467 2.83515 2.04485 2.06175 2.06771 2.06810 2.06811 2.06794 2.06183 2.05982 2.13961 2.10825 2.03151 2.03642 2.03058 2.10441 2.09832 2.08042 2.06344 2.11243 2.10731 2.16791 2.06416 2.05111 2.10644 2.08253 2.09420 2.11896 2.07682 2.08740 1.93693 1.94390 1.94116 1.88815 1.88323 1.86761 2.08504 2.09544 2.10271 2.09413 2.09129 2.09776 1.93752 1.92462 1.92598 1.90651 1.90425 1.86332 2.11390 2.04006 2.12923 2.12031 2.03367 2.12920 1.98635 2.08622 2.21058 2.05458 2.11326 2.11534 1.94964 1.92102 1.92001 1.90039 1.89937 1.87155 1.91920 1.91981 1.95126 1.87001 1.90062 1.90097 3.12046 -0.11828 -0.02061 3.12000 3.07883 -0.07243 0.03038 -3.12088 0.00198 -3.13980 3.13133 0.00023 0.00383 -3.13974 -3.13369 -0.00313 -3.13635 0.00383 -0.00412 3.13605 -1.31221 1.83035 1.83866 -1.30196 0.00995 -3.13853 -3.14088 -0.00617 -0.00313 3.13562 3.13987 -0.00456 -3.00250 -0.89770 1.18396 0.13764 2.24245 -1.95909 0.00469 2.12009 -2.10880 -3.13782 -1.02241 1.03188 -0.00839 3.13513 3.14013 0.00047 0.00467 -3.13952 -3.13406 0.00493 0.00112 -3.13786 3.14078 0.00179 -0.00119 3.14011 3.14059 -0.00129 -3.12296 -1.00966 1.04890 0.01845 2.13176 -2.09287 -0.00187 3.14002 -3.14137 0.00051 -1.03221 1.02326 3.13754 2.10739 -2.12033 -0.00604 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00002 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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-0.00002 -0.00002 0.00000 -0.00000 0.00000 -0.00002 0.00002 -0.00000 0.00001 0.00003 0.00001 0.00003 0.00001 -0.00002 -0.00009 -0.00012 0.00042 0.00047 0.00051 0.00052 0.00057 0.00060 -0.00003 -0.00000 0.00008 0.00012 -0.00054 -0.00055 -0.00047 -0.00065 -0.00066 -0.00058 2.57388 2.42964 2.59553 1.92014 2.52694 2.54344 2.53694 2.52567 2.66340 2.82811 2.64436 2.64446 2.84991 2.83384 2.63280 2.05043 2.63460 2.05109 2.06287 2.06760 2.06877 2.63376 2.04922 2.04987 2.06250 2.07087 2.07053 2.64105 2.83532 2.63467 2.83515 2.04485 2.06175 2.06769 2.06811 2.06813 2.06793 2.06183 2.05984 2.13963 2.10827 2.03149 2.03641 2.03057 2.10437 2.09830 2.08048 2.06345 2.11241 2.10732 2.16794 2.06416 2.05109 2.10645 2.08253 2.09419 2.11897 2.07682 2.08739 1.93694 1.94390 1.94118 1.88816 1.88323 1.86760 2.08504 2.09543 2.10272 2.09412 2.09129 2.09777 1.93751 1.92462 1.92597 1.90652 1.90425 1.86333 2.11389 2.04006 2.12923 2.12031 2.03366 2.12922 1.98633 2.08622 2.21059 2.05459 2.11325 2.11534 1.94963 1.92106 1.91997 1.90041 1.89933 1.87157 1.91918 1.91984 1.95126 1.87000 1.90058 1.90101 3.12017 -0.11836 -0.02070 3.11992 3.07896 -0.07231 0.03032 -3.12096 0.00200 -3.13968 3.13128 0.00020 0.00386 -3.13983 -3.13367 -0.00312 -3.13626 0.00385 -0.00413 3.13598 -1.31211 1.83045 1.83886 -1.30177 0.00997 -3.13853 -3.14096 -0.00627 -0.00313 3.13560 3.13994 -0.00451 -3.00241 -0.89760 1.18403 0.13766 2.24247 -1.95908 0.00487 2.12029 -2.10859 -3.13763 -1.02221 1.03210 -0.00841 3.13511 3.14014 0.00047 0.00468 -3.13953 -3.13404 0.00493 0.00113 -3.13784 3.14079 0.00182 -0.00118 3.14009 3.14050 -0.00142 -3.12254 -1.00918 1.04941 0.01897 2.13232 -2.09227 -0.00190 3.14002 -3.14128 0.00063 -1.03275 1.02271 3.13707 2.10674 -2.12099 -0.00663 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.001550 0.000381 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.203358e-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 1.3621 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 1.0916 1.0941 1.0947 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 1.0944 1.0943 1.0911 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 37 118.019 122.5905 120.794 116.397 116.678 116.3435 120.5738 120.2247 119.1993 118.2265 121.0333 120.7401 124.2121 118.2678 117.5201 120.6899 119.32 119.9889 121.4077 118.993 119.5991 110.978 111.3775 111.2203 108.1832 107.9012 107.0064 119.4638 120.0599 120.4762 119.9848 119.8223 120.1927 111.0117 110.2726 110.3507 109.2348 109.1058 106.7603 121.1173 116.8866 121.9962 121.4849 116.5207 121.9943 113.8092 119.5314 126.6568 117.719 121.0811 121.1999 111.7062 110.0663 110.0083 108.8844 108.8261 107.2316 109.9623 109.9972 111.7992 107.1438 108.8976 108.9174 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 36 178.7889 -6.7767 -1.181 178.7629 176.4039 -4.1501 1.7407 -178.8133 0.1132 -179.897 179.4121 0.0129 0.2196 -179.894 -179.5475 -0.1793 -179.6994 0.2195 -0.2362 179.6827 -75.1841 104.8716 105.3472 -74.5971 0.5701 -179.8243 -179.9593 -0.3537 -0.1795 179.6578 179.9014 -0.2614 -172.0307 -51.4341 67.8358 7.8862 128.4827 -112.2474 0.2685 121.4724 -120.8251 -179.7838 -58.5799 59.1226 -0.4807 179.6297 179.9163 0.0268 0.2678 -179.8811 -179.5685 0.2826 0.0642 -179.7864 179.9533 0.1027 -0.0681 179.9153 179.9426 -0.074 -178.9324 -57.8491 60.0976 1.0572 122.1406 -119.9127 -0.107 179.9096 -179.9872 0.0295 -59.1415 58.6282 179.7679 120.7443 -121.486 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0313857337 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 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5.586329 7.358727 8.236554 6.096457 8.357402 7.816219 9.492098 4.946161 0.000000 4.410395 4.309554 5.549389 5.991429 3.439310 2.155188 4.020969 4.587460 2.625074 1.091622 4.823489 4.016260 4.838102 6.641838 7.018057 5.205162 7.344494 7.372292 8.076740 5.543409 2.360026 0.000000 3.291381 3.710019 5.476892 5.235339 2.810316 2.162048 2.808735 4.146368 3.299381 1.094122 4.837843 4.494849 3.303100 6.601442 6.406957 4.724124 7.050402 7.631891 7.270940 4.878040 3.554119 1.770357 0.000000 2.965458 2.700649 3.953296 4.226919 2.914099 2.160570 3.026983 4.218142 3.206268 1.094745 4.835194 4.424428 4.129440 5.041084 5.260849 3.475771 5.647217 5.955338 6.344782 4.987197 3.402885 1.767701 1.759609 0.000000 5.514912 5.478392 6.841299 7.728322 3.407845 3.904394 4.649451 2.151859 3.400132 5.412491 1.084401 2.156726 5.290675 8.112532 8.873302 6.667996 9.088606 8.636368 10.097212 2.478730 4.294107 5.888106 5.902361 5.899343 0.000000 6.194307 5.926582 7.034096 8.249385 3.877709 3.413361 5.374072 3.393128 2.150473 4.677788 2.154016 1.084743 6.204221 8.283147 9.337083 7.065244 9.396677 8.618612 10.659609 4.292853 2.469728 4.684082 5.398054 5.294561 2.489245 0.000000 2.502413 3.863248 6.026334 4.680458 3.489005 4.426722 2.147950 4.222276 5.703045 4.493266 5.554914 6.180436 1.091427 7.046815 5.943120 4.776428 7.052645 8.415304 6.356005 4.026107 6.517999 5.507547 3.859431 4.594390 6.275960 7.247036 0.000000 3.121792 4.289963 6.545436 5.689440 2.829277 3.440241 2.142072 3.656095 4.577936 3.558857 4.752871 5.134748 1.095860 7.713132 7.007137 5.461331 7.958477 8.951085 7.619964 3.812935 5.302426 4.417772 2.817949 4.066845 5.562502 6.139883 1.783305 0.000000 3.118897 4.277634 6.512898 5.723766 2.834313 3.999966 2.142915 3.044001 4.995634 4.617616 4.288149 5.122155 1.095677 7.690464 7.039388 5.456780 7.964180 8.908648 7.681353 2.699185 5.939676 5.578080 4.180633 4.988317 4.849160 6.127058 1.781729 1.758951 0.000000 6.000175 5.117942 3.361430 3.367558 7.869106 8.072750 7.236436 8.592466 8.961397 7.688772 9.426774 9.595749 8.327207 2.164616 2.162815 3.745837 1.082087 2.772834 2.771453 8.684058 9.337405 8.301086 8.055354 6.632912 10.107336 10.390202 8.044871 8.999809 9.007977 0.000000 2.074772 1.016093 2.390473 3.235335 2.398611 2.732728 2.502770 3.107982 3.603998 3.143190 3.902621 4.108349 3.995689 3.724586 4.315044 2.039574 4.551163 4.659708 5.636069 3.538467 4.305395 3.996031 3.746734 2.615305 4.736029 5.039316 4.444046 4.552905 4.496056 5.611986 0.000000 6.823426 5.605611 3.340750 4.783077 8.065795 8.070010 7.875439 8.606318 8.613100 7.882152 9.112246 9.114052 9.210445 2.156933 4.035365 4.438843 2.650060 1.091030 5.085419 8.841249 8.864362 8.314655 8.538116 6.871744 9.701325 9.706914 9.201958 9.842180 9.805045 2.435943 5.670525 0.000000 6.157477 4.858800 2.706870 4.722536 7.016380 7.103385 7.046034 7.336118 7.493462 7.224856 7.712819 7.787246 8.453998 2.138913 4.411722 3.976582 3.256137 1.094183 5.724153 7.554785 7.834737 7.700533 7.981915 6.340359 8.195243 8.322272 8.605948 9.128601 8.905842 3.542545 4.679312 1.777736 0.000000 6.186474 4.869849 2.721263 4.720834 7.006689 6.779389 7.066608 7.593741 7.172666 6.585039 7.941145 7.740618 8.493252 2.138339 4.402149 3.985069 3.243153 1.094390 5.709316 8.015672 7.303193 6.879628 7.369101 5.628836 8.593581 8.262826 8.660625 8.995014 9.114187 3.522056 4.704622 1.777258 1.761927 0.000000 5.020603 4.939764 4.712216 2.711285 7.383177 7.719516 6.235515 8.378987 8.967488 7.034266 9.535594 9.798021 6.783588 4.405081 2.137689 3.968271 3.244322 5.713732 1.094396 8.384235 9.419784 7.783208 6.901509 6.122955 10.351549 10.783117 6.135091 7.332344 7.614052 3.528067 5.861874 5.780388 6.462028 6.202485 0.000000 4.992788 4.939026 4.712147 2.708285 7.407333 8.021215 6.223056 8.162951 9.244072 7.649413 9.365179 9.854352 6.742746 4.408409 2.138060 3.965447 3.248795 5.719168 1.094307 7.960410 9.855692 8.531011 7.563069 6.794221 10.042873 10.849297 6.061675 7.504431 7.373086 3.534932 5.855115 5.782006 6.225417 6.455508 1.761036 0.000000 6.031795 5.659563 4.776727 3.343294 8.332488 8.712454 7.310847 9.170026 9.850117 8.182541 10.251773 10.561484 8.027881 4.038389 2.158034 4.431861 2.649602 5.087817 1.091074 9.116841 10.316586 8.918162 8.226707 7.196160 10.976950 11.492192 7.446245 8.698074 8.752175 2.436772 6.468201 4.872032 5.792352 5.774450 1.778092 1.778238 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:.3183,1.4766,-.2135;-.232,.2309,-.1869;-1.9412,-1.2754,-.1961;-2.4128,1.0691,-.0325;2.5303,.3979,-.2058;2.7487,-.315,.9902;1.6004,1.5702,-.2343;3.1916,.0224,-1.3805;3.6331,-1.3991,.9624;2.0511,.0783,2.2682;4.0634,-1.0643,-1.3894;4.2838,-1.776,-.2115;2.2117,2.9383,-.2921;-3.2498,-1.545,-.1412;-3.7252,.7913,.0186;-1.5887,.0223,-.1388;-4.1943,-.5206,-.0323;-3.648,-2.9903,-.2023;-4.6541,1.9636,.1355;3.0148,.5834,-2.2923;3.8147,-1.9534,1.8778;2.4409,-.4877,3.1163;2.1792,1.1438,2.4809;.9742,-.1085,2.2054;4.5659,-1.35,-2.3069;4.9628,-2.6219,-.2042;1.4411,3.7111,-.3048;2.8685,3.0975,.5706;2.8357,3.0394,-1.1871;-5.2532,-.7394,.0107;.3491,-.5967,-.2867;-4.7317,-3.112,-.17;-3.2676,-3.4459,-1.1215;-3.2061,-3.5362,.637;-4.4267,2.5314,1.043;-4.5113,2.6403,-.7126;-5.699,1.6512,.1667; 0.6740319 0.2006853 0.1733832 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 1.28198010e-01 -7.47338756e-01 1.79719522e-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 0.004294007 0.012112092 0.001782401 -0.002262310 -0.008540035 -0.001385191 -0.006724166 -0.010060888 -0.001796767 -0.003443373 0.010155553 0.000463672 0.001177537 0.000839331 0.000692686 0.001350708 0.000183284 -0.002251638 -0.009310275 0.002277543 -0.001466177 -0.000420645 0.001981910 0.004995746 -0.000424572 -0.002601266 -0.003957366 0.003044800 0.000799991 -0.003211122 -0.002654669 -0.001614802 0.003784019 -0.003264701 -0.003873824 -0.000874584 -0.001257411 0.004506016 0.000470736 0.006886035 -0.004424499 0.000637141 0.008033983 0.001994155 0.001459677 -0.002101352 0.000487112 -0.000334076 0.004633038 -0.000506733 0.000550703 0.001129244 -0.004401379 -0.000249846 0.002355113 0.003945133 0.000615495 0.000408265 0.000763591 0.000760582 0.000154341 -0.000418151 -0.001216274 -0.000166723 -0.001551825 -0.001050445 -0.001385897 0.001874677 -0.000637893 0.001268993 0.000565689 0.001592458 -0.000773893 -0.000549804 0.001175313 -0.000928776 -0.001284349 -0.000171652 0.001753876 0.000740682 0.000279581 -0.001013757 -0.000413373 -0.002053237 -0.001525964 -0.000829393 0.001407053 0.000794018 -0.000178904 0.000074724 -0.001234772 -0.001799465 -0.000361810 0.001616178 0.000394505 -0.001634346 0.000904225 0.000031420 0.002120633 -0.001792552 -0.000601637 -0.000356320 0.001456154 -0.000363871 -0.001779005 -0.001515793 0.001083830 -0.000104433 0.000941085 -0.000722313 0.002029561 0.012112092 0.003058522 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -801.706170733778 -801.706172246356 -0.000001512578 -801.706172257628 -0.000000011272 -801.706172262505 -0.000000004877 -801.706172263288 -0.000000000783 -801.706172263481 -0.000000000193 -801.706172263459 0.000000000021 -801.706172263553 -0.000000000094 -801.706172264 8 7.980973081929e+02 -4.561787221500e+03 1.612890545884e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605419884 LenY= 6605122314 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) PT291507.700S Mon Feb 6 16:52:27 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 -0.043899 -0.193189 -0.046258 -0.219570 0.694448 -0.118641 -0.446823 -0.078541 -0.246417 -0.681854 -0.244801 -0.048265 -0.564455 0.431543 0.602001 -0.340768 -0.511321 -0.561782 -0.596527 0.155211 0.152176 0.164279 0.186533 0.152409 0.158241 0.157329 0.168479 0.174604 0.176073 0.153874 0.370006 0.179489 0.181332 0.164116 0.178186 0.164879 0.177900 -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 -1.03551 -0.98001 -0.89633 -0.87675 -0.85476 -0.79200 -0.77675 -0.75813 -0.74256 -0.72206 -0.70174 -0.68825 -0.63639 -0.63238 -0.61262 -0.59485 -0.56960 -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 -0.40449 -0.40132 -0.39231 -0.38858 -0.38596 -0.37406 -0.36789 -0.36067 -0.35235 -0.34664 -0.31947 -0.29987 -0.28930 -0.28496 -0.26093 -0.25589 -0.25213 -0.21786 -0.04060 -0.03100 -0.01729 -0.01540 0.00285 0.01272 0.01680 0.01990 0.02387 0.02765 0.03507 0.04193 0.04249 0.04642 0.05030 0.05119 0.05695 0.06225 0.06816 0.07001 0.07158 0.07714 0.07845 0.08053 0.08690 0.08841 0.09525 0.09799 0.10355 0.10655 0.11124 0.11191 0.11592 0.12020 0.12353 0.12835 0.13145 0.13610 0.13951 0.14247 0.14530 0.15006 0.15527 0.15612 0.16106 0.16431 0.16530 0.17176 0.17522 0.17829 0.18076 0.18505 0.18665 0.18790 0.19069 0.19509 0.19790 0.20096 0.20274 0.20564 0.20875 0.21526 0.21874 0.21981 0.22226 0.22684 0.22811 0.23176 0.23234 0.23511 0.23890 0.24242 0.24682 0.24838 0.25049 0.25446 0.25961 0.26400 0.26543 0.26794 0.27092 0.27419 0.27519 0.28146 0.28529 0.28717 0.29077 0.29883 0.29976 0.30155 0.31072 0.31277 0.31871 0.32235 0.32632 0.33056 0.33262 0.33798 0.34282 0.35265 0.35598 0.36117 0.37099 0.37179 0.37852 0.38820 0.39196 0.39757 0.40803 0.41279 0.41823 0.42611 0.42751 0.43886 0.44630 0.45223 0.46052 0.46717 0.47891 0.48306 0.48490 0.49100 0.49907 0.50490 0.52096 0.52376 0.53965 0.55157 0.55505 0.55806 0.56765 0.56852 0.57250 0.58132 0.58770 0.59195 0.59748 0.60071 0.60663 0.61068 0.61596 0.61849 0.62681 0.63415 0.63916 0.64109 0.65490 0.65786 0.66140 0.67023 0.67713 0.67998 0.68632 0.69714 0.70460 0.70895 0.71169 0.71487 0.72248 0.72325 0.73563 0.73701 0.74257 0.74668 0.74927 0.75552 0.76131 0.77408 0.78259 0.78753 0.79995 0.81264 0.82056 0.83129 0.83600 0.84082 0.84769 0.84886 0.85473 0.86527 0.87963 0.89201 0.89760 0.90851 0.92022 0.92635 0.93989 0.94249 0.94794 0.96141 0.96238 0.97237 0.97408 0.98120 0.98882 0.99785 1.00117 1.01169 1.01794 1.02093 1.03069 1.03543 1.04321 1.04951 1.05892 1.07815 1.08187 1.10324 1.10796 1.11114 1.12710 1.15498 1.16119 1.19447 1.21670 1.22683 1.24208 1.24402 1.25455 1.27384 1.31503 1.32222 1.34419 1.34811 1.36357 1.37193 1.37438 1.38477 1.40964 1.41579 1.42967 1.44175 1.45914 1.46150 1.46511 1.47979 1.48578 1.49937 1.50493 1.50711 1.51026 1.51926 1.52798 1.54874 1.55386 1.56060 1.56472 1.56771 1.57166 1.57415 1.58558 1.58945 1.59881 1.61181 1.61688 1.62089 1.62529 1.62877 1.64863 1.65708 1.67124 1.67593 1.69088 1.69892 1.70365 1.71165 1.73306 1.75161 1.75388 1.75635 1.77119 1.78021 1.78559 1.79878 1.80838 1.81899 1.82766 1.83206 1.83320 1.84157 1.85519 1.86335 1.88249 1.89191 1.90811 1.92703 1.92778 1.93817 1.94798 1.95293 1.96023 1.96676 1.98515 2.00820 2.01416 2.02449 2.04096 2.05168 2.05477 2.06189 2.07188 2.08339 2.10444 2.13545 2.15185 2.16544 2.17985 2.18604 2.20862 2.20873 2.22821 2.23375 2.23517 2.25154 2.26326 2.30427 2.31615 2.34001 2.35777 2.36143 2.37864 2.39868 2.40520 2.41159 2.41716 2.42195 2.45198 2.46118 2.46572 2.47383 2.48226 2.49274 2.51401 2.51731 2.52902 2.53262 2.53993 2.54217 2.55533 2.55927 2.57521 2.58111 2.59095 2.61030 2.61521 2.63784 2.64263 2.64405 2.66356 2.67268 2.68043 2.68601 2.70072 2.70782 2.71500 2.71956 2.73473 2.73748 2.75074 2.75609 2.77058 2.77867 2.78349 2.79868 2.80709 2.82214 2.83106 2.84067 2.86546 2.87309 2.88067 2.90433 2.91942 2.92909 2.94008 2.94906 2.95519 2.96051 2.97421 2.99014 3.00772 3.01735 3.02254 3.03024 3.04975 3.08524 3.11280 3.14119 3.18165 3.20677 3.21124 3.24942 3.27942 3.30132 3.35312 3.37722 3.39549 3.42106 3.44941 3.49581 3.54029 3.54845 3.58179 3.63534 3.68348 3.69660 3.77792 3.79698 3.79973 3.80072 3.80955 3.82576 3.83933 3.86569 3.87117 3.89912 3.90972 3.94330 3.96536 3.98204 4.03351 4.03598 4.04789 4.11409 4.17532 4.21478 4.25018 4.27500 4.34873 4.37726 4.43830 4.53624 4.59545 4.81545 4.85084 5.10977 5.32544 5.52059 23.61645 23.76023 23.89974 23.90466 23.91997 23.92682 23.96767 23.97745 23.99166 24.00671 24.02850 24.08686 24.09778 24.10952 24.18768 35.57178 35.60438 35.70002 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 -0.061046 -0.182017 -0.068822 -0.220321 0.700388 -0.122107 -0.291300 -0.120035 -0.313813 -0.704096 -0.216246 -0.067217 -0.608736 0.445700 0.578561 -0.326550 -0.617829 -0.507651 -0.516240 0.156885 0.151954 0.161645 0.176657 0.179462 0.160317 0.159626 0.170157 0.176789 0.179283 0.155278 0.367942 0.163597 0.173995 0.174652 0.175038 0.174556 0.161546 -0.00000 2.01575884e-01 -7.69751500e-01 1.70939338e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5124 -1.9565 0.4345 2.0686 -87.5750 -111.1109 -108.6938 2.9931 -1.6010 -0.9570 14.8849 -8.6510 -6.2339 2.9931 -1.6010 -0.9570 -108.7423 -7.1462 -0.0285 2.8186 -27.0072 -7.8728 21.4213 -1.0744 2.4164 -4.4581 -6028.0011 -1727.9477 -618.2286 -95.3037 -58.2275 43.4761 -4.9134 -11.2698 -7.8764 -1208.5969 -1157.4138 -389.9503 6.5650 6.6947 -14.4105 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -801.7061723 3.66E-9 5.317E-6 11.2212387,-6.6677028,-4.553536,-1.4861572,1.3016898,0.276389 C01 [X(C15H18N4)] -0.1308636 -0.7630024 -0.2511424 0.000016406 -0.000013151 -0.000000629 -0.000007998 0.000017014 0.000006056 -0.000002275 -0.000008576 0.000000100 -0.000006544 0.000003219 -0.000000821 -0.000001556 0.000006756 0.000015656 0.000000073 -0.000003292 -0.000008056 -0.000008244 -0.000000767 -0.000011199 0.000002963 0.000006954 -0.000009653 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-0.000000788 0.000000965 -0.000003456 -0.000000768 0.000001219 -0.000005419 -0.000000978 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:-.4187,1.4538,.2414;.192,.2365,.2273;1.9521,-1.1965,.4251;2.3225,1.1707,.493;-2.5409,.2903,-.2045;-2.5234,-.3432,-1.4633;-1.69,1.494,.0539;-3.3654,-.1948,.8168;-3.3433,-1.4613,-1.6531;-1.6472,.1684,-2.5791;-4.1696,-1.3136,.6105;-4.1572,-1.9473,-.6308;-2.3723,2.8287,.0963;3.2642,-1.4086,.5723;3.6381,.9504,.644;1.5472,.0867,.3931;4.1596,-.3418,.6884;3.721,-2.8373,.6062;4.5119,2.1646,.7592;-3.3695,.3059,1.7794;-3.3437,-1.9554,-2.6195;-1.8632,-.3504,-3.5149;-1.7936,1.2405,-2.7415;-.5869,.0212,-2.3496;-4.8002,-1.6844,1.411;-4.7812,-2.8172,-.8055;-1.6551,3.629,.2869;-2.8862,3.0228,-.8519;-3.1388,2.8401,.8792;5.2211,-.5141,.8088;-.354,-.6189,.1755;4.8002,-2.9126,.7475;3.2193,-3.3727,1.418;3.4513,-3.339,-.3283;4.4072,2.7864,-.1353;4.1974,2.7723,1.6131;5.5625,1.8975,.8829; Gaussian 16 GINC-HASSIO APULGAR Optimization ferimzone_Z CONF10 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:-.4187,1.4538,.2414;.192,.2365,.2273;1.9521,-1.1965,.4251;2.3225,1.1707,.493;-2.5409,.2903,-.2045;-2.5234,-.3432,-1.4633;-1.69,1.494,.0539;-3.3654,-.1948,.8168;-3.3433,-1.4613,-1.6531;-1.6472,.1684,-2.5791;-4.1696,-1.3136,.6105;-4.1571,-1.9473,-.6308;-2.3723,2.8287,.0963;3.2642,-1.4086,.5723;3.6381,.9504,.644;1.5472,.0867,.3931;4.1596,-.3418,.6884;3.721,-2.8373,.6062;4.5119,2.1646,.7592;-3.3695,.3059,1.7794;-3.3437,-1.9554,-2.6195;-1.8632,-.3504,-3.5149;-1.7936,1.2405,-2.7415;-.5869,.0212,-2.3496;-4.8002,-1.6844,1.411;-4.7812,-2.8172,-.8055;-1.6551,3.629,.2869;-2.8862,3.0228,-.8519;-3.1388,2.8401,.8792;5.2211,-.5141,.8088;-.354,-.6189,.1755;4.8002,-2.9126,.7475;3.2193,-3.3727,1.418;3.4513,-3.339,-.3283;4.4072,2.7864,-.1353;4.1974,2.7723,1.6131;5.5625,1.8975,.8829; Optimization ferimzone_Z CONF10 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_Z/gaussian/octanol/CONF10/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 1.3621 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 1.0916 1.0941 1.0947 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 1.0944 1.0943 1.0911 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 37 118.019 122.5905 120.794 116.397 116.678 116.3435 120.5738 120.2247 119.1993 118.2265 121.0333 120.7401 124.2121 118.2678 117.5201 120.6899 119.32 119.9889 121.4077 118.993 119.5991 110.978 111.3775 111.2203 108.1832 107.9012 107.0064 119.4638 120.0599 120.4762 119.9848 119.8223 120.1927 111.0117 110.2726 110.3507 109.2348 109.1058 106.7603 121.1173 116.8866 121.9962 121.4849 116.5207 121.9943 113.8092 119.5314 126.6568 117.719 121.0811 121.1999 111.7062 110.0663 110.0083 108.8844 108.8261 107.2316 109.9623 109.9972 111.7992 107.1438 108.8976 108.9174 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 37 178.7889 -6.7767 -1.181 178.7629 176.4039 -4.1501 1.7407 -178.8133 0.1132 -179.897 179.4121 0.0129 0.2196 -179.894 -179.5475 -0.1793 -179.6994 0.2195 -0.2362 179.6827 -75.1841 104.8716 105.3472 -74.5971 0.5701 -179.8243 -179.9593 -0.3537 -0.1795 179.6578 179.9014 -0.2614 -172.0307 -51.4341 67.8358 7.8862 128.4827 -112.2474 0.2685 121.4724 -120.8251 -179.7838 -58.5799 59.1226 -0.4807 179.6297 179.9163 0.0268 0.2678 -179.8811 -179.5685 0.2826 0.0642 -179.7864 179.9533 0.1027 -0.0681 179.9153 179.9426 -0.074 -178.9324 -57.8491 60.0976 1.0572 122.1406 -119.9127 -0.107 179.9096 -179.9872 0.0295 -59.1415 58.6282 179.7679 120.7443 -121.486 -0.3463 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.00215 0.00358 0.00552 0.00921 0.01293 0.01505 0.01618 0.01718 0.01746 0.01835 0.02041 0.02129 0.02163 0.02353 0.02466 0.02512 0.02608 0.02660 0.02757 0.02772 0.02906 0.05119 0.05264 0.05408 0.05425 0.05575 0.05636 0.05648 0.05654 0.05802 0.06641 0.10877 0.11427 0.11679 0.12125 0.12149 0.12212 0.12249 0.12257 0.12426 0.12512 0.13645 0.14086 0.14197 0.14454 0.14593 0.14679 0.14757 0.14919 0.17194 0.17427 0.18749 0.19160 0.19277 0.19484 0.19744 0.20285 0.21107 0.21369 0.22050 0.22155 0.24145 0.25000 0.28734 0.29985 0.30241 0.31178 0.31765 0.31867 0.32664 0.32894 0.33037 0.33148 0.33165 0.33603 0.33612 0.33741 0.34202 0.34270 0.34309 0.34432 0.34596 0.35346 0.35481 0.35527 0.35691 0.35745 0.36254 0.37943 0.40970 0.42374 0.44299 0.45385 0.45685 0.45941 0.46070 0.46893 0.49823 0.50218 0.53556 0.57770 0.72973 Angle between quadratic step and forces= 82.15 degrees. 1 2 0.00057527 0.00000021 0.00000012 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 2.57390 2.42963 2.59553 1.92014 2.52695 2.54342 2.53693 2.52568 2.66338 2.82813 2.64437 2.64447 2.84993 2.83382 2.63279 2.05042 2.63458 2.05109 2.06287 2.06759 2.06877 2.63377 2.04922 2.04987 2.06250 2.07087 2.07053 2.64103 2.83532 2.63467 2.83515 2.04485 2.06175 2.06771 2.06810 2.06811 2.06794 2.06183 2.05982 2.13961 2.10825 2.03151 2.03642 2.03058 2.10441 2.09832 2.08042 2.06344 2.11243 2.10731 2.16791 2.06416 2.05111 2.10644 2.08253 2.09420 2.11896 2.07682 2.08740 1.93693 1.94390 1.94116 1.88815 1.88323 1.86761 2.08504 2.09544 2.10271 2.09413 2.09129 2.09776 1.93752 1.92462 1.92598 1.90651 1.90425 1.86332 2.11390 2.04006 2.12923 2.12031 2.03367 2.12920 1.98635 2.08622 2.21058 2.05458 2.11326 2.11534 1.94964 1.92102 1.92001 1.90039 1.89937 1.87155 1.91920 1.91981 1.95126 1.87001 1.90062 1.90097 3.12046 -0.11828 -0.02061 3.12000 3.07883 -0.07243 0.03038 -3.12088 0.00198 -3.13980 3.13133 0.00023 0.00383 -3.13974 -3.13369 -0.00313 -3.13635 0.00383 -0.00412 3.13605 -1.31221 1.83035 1.83866 -1.30196 0.00995 -3.13853 -3.14088 -0.00617 -0.00313 3.13562 3.13987 -0.00456 -3.00250 -0.89770 1.18396 0.13764 2.24245 -1.95909 0.00469 2.12009 -2.10880 -3.13782 -1.02241 1.03188 -0.00839 3.13513 3.14013 0.00047 0.00467 -3.13952 -3.13406 0.00493 0.00112 -3.13786 3.14078 0.00179 -0.00119 3.14011 3.14059 -0.00129 -3.12296 -1.00966 1.04890 0.01845 2.13176 -2.09287 -0.00187 3.14002 -3.14137 0.00051 -1.03221 1.02326 3.13754 2.10739 -2.12033 -0.00604 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00002 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 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0.00006 0.00025 0.00025 0.00023 0.00018 0.00018 0.00016 0.00036 0.00038 0.00040 0.00033 0.00036 0.00037 -0.00002 -0.00002 0.00001 0.00001 -0.00000 -0.00002 0.00002 -0.00000 0.00000 0.00002 0.00001 0.00003 -0.00003 -0.00006 -0.00018 -0.00022 0.00100 0.00111 0.00116 0.00115 0.00126 0.00131 -0.00000 0.00003 0.00007 0.00010 -0.00016 -0.00019 -0.00013 -0.00023 -0.00026 -0.00020 2.57385 2.42965 2.59554 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 2.06287 2.06760 2.06877 2.63375 2.04922 2.04987 2.06250 2.07087 2.07053 2.64104 2.83533 2.63466 2.83515 2.04485 2.06176 2.06767 2.06812 2.06812 2.06793 2.06183 2.05985 2.13965 2.10829 2.03149 2.03640 2.03057 2.10435 2.09830 2.08050 2.06345 2.11240 2.10733 2.16793 2.06415 2.05110 2.10645 2.08253 2.09418 2.11896 2.07683 2.08739 1.93693 1.94389 1.94118 1.88816 1.88323 1.86760 2.08504 2.09542 2.10272 2.09412 2.09129 2.09777 1.93750 1.92463 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 1.91993 1.90045 1.89930 1.87158 1.91919 1.91983 1.95127 1.86999 1.90060 1.90100 3.11992 -0.11816 -0.02074 3.11984 3.07917 -0.07206 0.03010 -3.12113 0.00201 -3.13962 3.13135 0.00022 0.00386 -3.13979 -3.13375 -0.00315 -3.13628 0.00383 -0.00415 3.13596 -1.31200 1.83059 1.83896 -1.30163 0.00998 -3.13852 -3.14095 -0.00627 -0.00312 3.13561 3.13996 -0.00450 -3.00225 -0.89745 1.18419 0.13782 2.24262 -1.95892 0.00504 2.12048 -2.10840 -3.13749 -1.02206 1.03225 -0.00840 3.13511 3.14014 0.00047 0.00467 -3.13954 -3.13404 0.00493 0.00112 -3.13784 3.14078 0.00182 -0.00122 3.14005 3.14041 -0.00151 -3.12196 -1.00854 1.05006 0.01960 2.13302 -2.09156 -0.00187 3.14004 -3.14130 0.00062 -1.03238 1.02307 3.13741 2.10715 -2.12059 -0.00624 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.001943 0.000575 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.419398e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 545 A 526 A 526 828 545 68 68 1349.1285494343 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 -0.0317511973 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 1.362050 0.000000 3.560743 2.278272 0.000000 2.767220 2.341463 2.397025 0.000000 2.461004 2.767349 4.774338 4.991439 0.000000 3.250439 3.250812 4.931997 5.440787 1.409401 0.000000 1.285704 2.270134 4.543329 4.049382 1.496581 2.524268 0.000000 3.425275 3.631644 5.425223 5.858492 1.399341 2.435196 2.498249 0.000000 4.543161 4.349308 5.694742 6.605630 2.410466 1.399392 3.792218 2.775780 0.000000 3.334139 3.356055 4.882956 5.118681 2.540160 1.508117 2.948129 3.823147 2.527886 0.000000 4.675960 4.644705 6.125648 6.952210 2.426785 2.820000 3.786961 1.393211 2.414200 4.328092 0.000000 5.128820 4.941708 6.245147 7.278127 2.792998 2.436267 4.289330 2.407015 1.394162 3.817346 1.393729 0.000000 2.393326 3.648663 5.917041 4.994751 2.561736 3.537867 1.499591 3.262984 4.733643 3.841958 4.544616 5.150215 0.000000 4.676139 3.501894 1.337203 2.746968 6.098235 6.226931 5.765201 6.744219 6.972323 6.044785 7.434484 7.537493 7.067608 0.000000 4.107717 3.543886 2.738584 1.342485 6.271871 6.639200 5.388215 7.098670 7.735182 6.239758 8.129436 8.413590 6.320890 2.389490 0.000000 2.399369 1.373493 1.345920 1.336531 4.136580 4.494537 3.546166 4.938902 5.522648 4.363996 5.889827 6.142077 4.792673 2.283795 2.276182 0.000000 4.938145 4.035969 2.381789 2.387711 6.789266 7.020886 6.163703 7.527585 7.939093 6.682506 8.386099 8.572443 7.284876 1.397572 1.394208 2.663751 0.000000 5.973608 4.695241 2.419481 4.246536 7.046311 7.035335 6.953005 7.565995 7.543313 6.928059 8.036360 8.024182 8.336199 1.500386 3.788800 3.649694 2.535054 0.000000 5.008338 4.760421 4.238030 2.419062 7.360923 7.792523 6.277753 8.223236 8.981591 7.284385 9.353496 9.694921 6.947833 3.789325 1.500299 3.638815 2.532045 5.066339 0.000000 3.520017 3.885626 5.693060 5.899261 2.149995 3.413593 2.685078 1.085037 3.860796 4.688451 2.151632 3.392133 3.192418 6.957160 7.128194 5.113119 7.635286 7.844176 8.161566 0.000000 5.325743 5.040839 6.155609 7.181002 3.394115 2.146809 4.666932 3.861143 1.085390 2.718573 3.395087 2.148626 5.586329 7.358727 8.236554 6.096457 8.357402 7.816219 9.492098 4.946161 0.000000 4.410395 4.309554 5.549389 5.991429 3.439310 2.155188 4.020969 4.587460 2.625074 1.091622 4.823489 4.016260 4.838102 6.641838 7.018057 5.205162 7.344494 7.372292 8.076740 5.543409 2.360026 0.000000 3.291381 3.710019 5.476892 5.235339 2.810316 2.162048 2.808735 4.146368 3.299381 1.094122 4.837843 4.494849 3.303100 6.601442 6.406957 4.724124 7.050402 7.631891 7.270940 4.878040 3.554119 1.770357 0.000000 2.965458 2.700649 3.953296 4.226919 2.914099 2.160570 3.026983 4.218142 3.206268 1.094745 4.835194 4.424428 4.129440 5.041084 5.260849 3.475771 5.647217 5.955338 6.344782 4.987197 3.402885 1.767701 1.759609 0.000000 5.514912 5.478392 6.841299 7.728322 3.407845 3.904394 4.649451 2.151859 3.400132 5.412491 1.084401 2.156726 5.290675 8.112532 8.873302 6.667996 9.088606 8.636368 10.097212 2.478730 4.294107 5.888106 5.902361 5.899343 0.000000 6.194307 5.926582 7.034096 8.249385 3.877709 3.413361 5.374072 3.393128 2.150473 4.677788 2.154016 1.084743 6.204221 8.283147 9.337083 7.065244 9.396677 8.618612 10.659609 4.292853 2.469728 4.684082 5.398054 5.294561 2.489245 0.000000 2.502413 3.863248 6.026334 4.680458 3.489005 4.426722 2.147950 4.222276 5.703045 4.493266 5.554914 6.180436 1.091427 7.046815 5.943120 4.776428 7.052645 8.415304 6.356005 4.026107 6.517999 5.507547 3.859431 4.594390 6.275960 7.247036 0.000000 3.121792 4.289963 6.545436 5.689440 2.829277 3.440241 2.142072 3.656095 4.577936 3.558857 4.752871 5.134748 1.095860 7.713132 7.007137 5.461331 7.958477 8.951085 7.619964 3.812935 5.302426 4.417772 2.817949 4.066845 5.562502 6.139883 1.783305 0.000000 3.118897 4.277634 6.512898 5.723766 2.834313 3.999966 2.142915 3.044001 4.995634 4.617616 4.288149 5.122155 1.095677 7.690464 7.039388 5.456780 7.964180 8.908648 7.681353 2.699185 5.939676 5.578080 4.180633 4.988317 4.849160 6.127058 1.781729 1.758951 0.000000 6.000175 5.117942 3.361430 3.367558 7.869106 8.072750 7.236436 8.592466 8.961397 7.688772 9.426774 9.595749 8.327207 2.164616 2.162815 3.745837 1.082087 2.772834 2.771453 8.684058 9.337405 8.301086 8.055354 6.632912 10.107336 10.390202 8.044871 8.999809 9.007977 0.000000 2.074772 1.016093 2.390473 3.235335 2.398611 2.732728 2.502770 3.107982 3.603998 3.143190 3.902621 4.108349 3.995689 3.724586 4.315044 2.039574 4.551163 4.659708 5.636069 3.538467 4.305395 3.996031 3.746734 2.615305 4.736029 5.039316 4.444046 4.552905 4.496056 5.611986 0.000000 6.823426 5.605611 3.340750 4.783077 8.065795 8.070010 7.875439 8.606318 8.613100 7.882152 9.112246 9.114052 9.210445 2.156933 4.035365 4.438843 2.650060 1.091030 5.085419 8.841249 8.864362 8.314655 8.538116 6.871744 9.701325 9.706914 9.201958 9.842180 9.805045 2.435943 5.670525 0.000000 6.157477 4.858800 2.706870 4.722536 7.016380 7.103385 7.046034 7.336118 7.493462 7.224856 7.712819 7.787246 8.453998 2.138913 4.411722 3.976582 3.256137 1.094183 5.724153 7.554785 7.834737 7.700533 7.981915 6.340359 8.195243 8.322272 8.605948 9.128601 8.905842 3.542545 4.679312 1.777736 0.000000 6.186474 4.869849 2.721263 4.720834 7.006689 6.779389 7.066608 7.593741 7.172666 6.585039 7.941145 7.740618 8.493252 2.138339 4.402149 3.985069 3.243153 1.094390 5.709316 8.015672 7.303193 6.879628 7.369101 5.628836 8.593581 8.262826 8.660625 8.995014 9.114187 3.522056 4.704622 1.777258 1.761927 0.000000 5.020603 4.939764 4.712216 2.711285 7.383177 7.719516 6.235515 8.378987 8.967488 7.034266 9.535594 9.798021 6.783588 4.405081 2.137689 3.968271 3.244322 5.713732 1.094396 8.384235 9.419784 7.783208 6.901509 6.122955 10.351549 10.783117 6.135091 7.332344 7.614052 3.528067 5.861874 5.780388 6.462028 6.202485 0.000000 4.992788 4.939026 4.712147 2.708285 7.407333 8.021215 6.223056 8.162951 9.244072 7.649413 9.365179 9.854352 6.742746 4.408409 2.138060 3.965447 3.248795 5.719168 1.094307 7.960410 9.855692 8.531011 7.563069 6.794221 10.042873 10.849297 6.061675 7.504431 7.373086 3.534932 5.855115 5.782006 6.225417 6.455508 1.761036 0.000000 6.031795 5.659563 4.776727 3.343294 8.332488 8.712454 7.310847 9.170026 9.850117 8.182541 10.251773 10.561484 8.027881 4.038389 2.158034 4.431861 2.649602 5.087817 1.091074 9.116841 10.316586 8.918162 8.226707 7.196160 10.976950 11.492192 7.446245 8.698074 8.752175 2.436772 6.468201 4.872032 5.792352 5.774450 1.778092 1.778238 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:.3183,1.4766,-.2135;-.232,.2309,-.1869;-1.9412,-1.2754,-.1961;-2.4128,1.0691,-.0325;2.5303,.3979,-.2058;2.7487,-.315,.9902;1.6004,1.5702,-.2343;3.1916,.0224,-1.3805;3.6331,-1.3991,.9624;2.0511,.0783,2.2682;4.0634,-1.0643,-1.3894;4.2838,-1.776,-.2115;2.2117,2.9383,-.2921;-3.2498,-1.545,-.1412;-3.7252,.7913,.0186;-1.5887,.0223,-.1388;-4.1943,-.5206,-.0323;-3.648,-2.9903,-.2023;-4.6541,1.9636,.1355;3.0148,.5834,-2.2923;3.8147,-1.9534,1.8778;2.4409,-.4877,3.1163;2.1792,1.1438,2.4809;.9742,-.1085,2.2054;4.5659,-1.35,-2.3069;4.9628,-2.6219,-.2042;1.4411,3.7111,-.3048;2.8685,3.0975,.5706;2.8357,3.0394,-1.1871;-5.2532,-.7394,.0107;.3491,-.5967,-.2867;-4.7317,-3.112,-.17;-3.2676,-3.4459,-1.1215;-3.2061,-3.5362,.637;-4.4267,2.5314,1.043;-4.5113,2.6403,-.7126;-5.699,1.6512,.1667; 0.6740319 0.2006853 0.1733832 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 -801.706172263512 -801.706172264 1 7.980973091057e+02 -4.561787221719e+03 1.612890545190e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605419884 LenY= 6605122314 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. Two-electron integrals replicated using symmetry. MDV= 6606028800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 111 IRICut= 277 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. 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 8.79D+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= 4.52D-09 6.05D-06. 33 vectors produced by pass 6 Test12= 3.11D-14 1.00D-09 XBig12= 5.30D-12 1.45D-07. 3 vectors produced by pass 7 Test12= 3.11D-14 1.00D-09 XBig12= 6.90D-15 8.10D-09. InvSVY: IOpt=1 It= 1 EMax= 1.03D-14 Solved reduced A of dimension 691 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 299.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 368.379 -9.405 301.089 -18.213 -2.510 229.668 374.463 -13.071 331.398 -19.808 -4.362 263.179 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT81715S Mon Feb 6 18:17:59 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 -1.03551 -0.98001 -0.89633 -0.87675 -0.85476 -0.79200 -0.77675 -0.75813 -0.74256 -0.72206 -0.70174 -0.68825 -0.63639 -0.63238 -0.61262 -0.59485 -0.56960 -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 -0.40449 -0.40132 -0.39231 -0.38858 -0.38596 -0.37406 -0.36789 -0.36067 -0.35235 -0.34664 -0.31947 -0.29987 -0.28930 -0.28496 -0.26093 -0.25589 -0.25213 -0.21786 -0.04060 -0.03100 -0.01729 -0.01540 0.00285 0.01272 0.01680 0.01990 0.02387 0.02765 0.03507 0.04193 0.04249 0.04642 0.05030 0.05119 0.05695 0.06225 0.06816 0.07001 0.07158 0.07714 0.07845 0.08053 0.08690 0.08841 0.09525 0.09799 0.10355 0.10655 0.11124 0.11191 0.11592 0.12020 0.12353 0.12835 0.13145 0.13610 0.13951 0.14247 0.14530 0.15006 0.15527 0.15612 0.16106 0.16431 0.16530 0.17176 0.17522 0.17829 0.18076 0.18505 0.18665 0.18790 0.19069 0.19509 0.19790 0.20096 0.20274 0.20564 0.20875 0.21526 0.21874 0.21981 0.22226 0.22684 0.22811 0.23176 0.23234 0.23511 0.23890 0.24242 0.24682 0.24838 0.25049 0.25446 0.25961 0.26400 0.26543 0.26794 0.27092 0.27419 0.27519 0.28146 0.28529 0.28717 0.29077 0.29883 0.29976 0.30155 0.31072 0.31277 0.31871 0.32235 0.32632 0.33056 0.33262 0.33798 0.34282 0.35265 0.35598 0.36117 0.37099 0.37179 0.37852 0.38820 0.39196 0.39757 0.40803 0.41279 0.41823 0.42611 0.42751 0.43886 0.44630 0.45223 0.46052 0.46717 0.47891 0.48306 0.48490 0.49100 0.49907 0.50490 0.52096 0.52376 0.53965 0.55157 0.55505 0.55806 0.56765 0.56852 0.57250 0.58132 0.58770 0.59195 0.59748 0.60071 0.60663 0.61068 0.61596 0.61849 0.62681 0.63415 0.63916 0.64109 0.65490 0.65786 0.66140 0.67023 0.67713 0.67998 0.68632 0.69714 0.70460 0.70895 0.71169 0.71487 0.72248 0.72325 0.73563 0.73701 0.74257 0.74668 0.74927 0.75552 0.76131 0.77408 0.78259 0.78753 0.79995 0.81264 0.82056 0.83129 0.83600 0.84082 0.84769 0.84886 0.85473 0.86527 0.87963 0.89201 0.89760 0.90851 0.92022 0.92635 0.93989 0.94249 0.94794 0.96141 0.96238 0.97237 0.97408 0.98120 0.98882 0.99785 1.00117 1.01169 1.01794 1.02093 1.03069 1.03543 1.04321 1.04951 1.05892 1.07815 1.08187 1.10324 1.10796 1.11114 1.12710 1.15498 1.16119 1.19447 1.21670 1.22683 1.24208 1.24402 1.25455 1.27384 1.31503 1.32222 1.34419 1.34811 1.36357 1.37193 1.37438 1.38477 1.40964 1.41579 1.42967 1.44175 1.45914 1.46150 1.46511 1.47979 1.48578 1.49937 1.50493 1.50711 1.51026 1.51926 1.52798 1.54874 1.55386 1.56060 1.56472 1.56771 1.57166 1.57415 1.58558 1.58945 1.59881 1.61181 1.61688 1.62089 1.62529 1.62877 1.64863 1.65708 1.67124 1.67593 1.69088 1.69892 1.70365 1.71165 1.73306 1.75161 1.75388 1.75635 1.77119 1.78021 1.78559 1.79878 1.80838 1.81899 1.82766 1.83206 1.83320 1.84157 1.85519 1.86335 1.88249 1.89191 1.90811 1.92703 1.92778 1.93817 1.94798 1.95293 1.96023 1.96676 1.98515 2.00820 2.01416 2.02449 2.04096 2.05168 2.05477 2.06189 2.07188 2.08339 2.10444 2.13545 2.15185 2.16544 2.17985 2.18604 2.20862 2.20873 2.22821 2.23375 2.23517 2.25154 2.26326 2.30427 2.31615 2.34001 2.35777 2.36143 2.37864 2.39868 2.40520 2.41159 2.41716 2.42195 2.45198 2.46118 2.46572 2.47383 2.48226 2.49274 2.51401 2.51731 2.52902 2.53262 2.53993 2.54217 2.55533 2.55927 2.57521 2.58111 2.59095 2.61030 2.61521 2.63784 2.64263 2.64405 2.66356 2.67268 2.68043 2.68601 2.70072 2.70782 2.71500 2.71956 2.73473 2.73748 2.75074 2.75609 2.77058 2.77867 2.78349 2.79868 2.80709 2.82214 2.83106 2.84067 2.86546 2.87309 2.88067 2.90433 2.91942 2.92909 2.94008 2.94906 2.95519 2.96051 2.97421 2.99014 3.00772 3.01735 3.02254 3.03024 3.04975 3.08524 3.11280 3.14119 3.18165 3.20677 3.21124 3.24942 3.27942 3.30132 3.35312 3.37722 3.39549 3.42106 3.44941 3.49581 3.54029 3.54845 3.58179 3.63534 3.68348 3.69660 3.77792 3.79698 3.79973 3.80072 3.80955 3.82576 3.83933 3.86569 3.87117 3.89912 3.90972 3.94330 3.96536 3.98204 4.03351 4.03598 4.04789 4.11409 4.17532 4.21478 4.25018 4.27500 4.34873 4.37726 4.43830 4.53624 4.59545 4.81545 4.85084 5.10977 5.32544 5.52059 23.61645 23.76023 23.89974 23.90466 23.91997 23.92682 23.96767 23.97745 23.99166 24.00671 24.02850 24.08686 24.09778 24.10952 24.18768 35.57178 35.60438 35.70002 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 -0.061047 -0.182017 -0.068822 -0.220321 0.700388 -0.122107 -0.291300 -0.120034 -0.313813 -0.704096 -0.216246 -0.067217 -0.608737 0.445700 0.578561 -0.326550 -0.617829 -0.507651 -0.516240 0.156885 0.151954 0.161645 0.176657 0.179462 0.160317 0.159626 0.170157 0.176789 0.179283 0.155278 0.367942 0.163597 0.173995 0.174652 0.175038 0.174556 0.161546 -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 -0.061047 0.185925 -0.068822 -0.220321 0.700388 -0.122107 -0.291300 0.036851 -0.161860 -0.186333 -0.055928 0.092409 -0.082507 0.445700 0.578561 -0.326550 -0.462551 0.004592 -0.005101 -0.00000 2.01575421e-01 -7.69750673e-01 1.70939550e-01 3.68379392e+02 -9.40475879e+00 3.01089088e+02 -1.82127733e+01 -2.51043413e+00 2.29668267e+02 -10.4216 -7.2858 -0.0000 0.0004 0.0007 11.3981 25.6513 28.6520 44.4308 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 24.9745 28.1757 44.3429 59.9165 60.5976 77.7814 104.9052 107.7988 154.8065 167.2056 170.3321 174.1593 206.0693 217.2344 236.1278 264.2200 306.6893 343.0944 350.0429 396.9166 419.4406 473.5118 491.3866 510.3928 538.4746 554.6985 564.6872 571.6128 582.7147 627.8897 640.4082 653.8956 714.3038 746.7488 761.5140 779.4966 803.8743 823.8348 836.9558 886.6286 961.3897 967.9149 980.5454 1007.6824 1009.2649 1012.4199 1027.2304 1040.5589 1045.5870 1053.0402 1060.4105 1061.2554 1064.5744 1076.1022 1099.8224 1151.0345 1170.5348 1184.7321 1207.0124 1221.7928 1264.7078 1296.6871 1302.6729 1320.0144 1359.7661 1371.8101 1399.0349 1401.9659 1408.2555 1415.9390 1455.8065 1458.9577 1462.2402 1464.0714 1465.3847 1465.9620 1473.5610 1476.1435 1484.1651 1486.9304 1510.5851 1551.4336 1581.1650 1605.6109 1609.6415 1636.4189 1676.3060 3013.8177 3025.1774 3030.1993 3031.1393 3061.8977 3075.8545 3085.8403 3086.9104 3106.6319 3114.0793 3118.7692 3120.0152 3158.6009 3165.0145 3175.0243 3187.6318 3201.3958 3515.4528 3.8150 3.7571 4.6019 3.0069 1.1862 1.0636 1.3765 2.3851 3.6856 1.9881 1.4056 2.7030 5.2540 4.6832 3.0697 3.0206 2.9659 3.5905 4.6608 3.3185 4.0485 2.9421 3.7133 1.1601 4.8387 4.7653 4.7210 3.4117 3.9681 4.5305 4.4760 3.4106 4.9484 1.8804 3.9486 1.9493 6.8453 4.6491 1.2330 1.3151 3.2078 1.3949 3.0915 1.3152 3.6801 1.6260 1.7178 1.5583 1.6038 1.6685 1.6045 2.0368 1.7939 2.7470 3.3132 1.6628 3.2960 1.1065 1.4708 2.6185 7.8066 3.3266 1.9573 4.1117 3.6215 1.9513 1.2820 1.2597 1.4355 1.2301 1.0939 1.0938 1.4701 1.0433 1.0971 1.2436 1.2671 1.0566 2.3527 1.4444 2.3878 2.4475 6.7749 5.7848 5.0864 5.6892 8.7093 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 0.0064 0.0026 0.0038 0.0089 0.0163 0.0520 0.0327 0.0240 0.0483 0.1315 0.1302 0.1008 0.1242 0.1644 0.2490 0.3365 0.3080 0.4197 0.3887 0.5283 0.1781 0.8266 0.8639 0.8870 0.6568 0.7939 1.0523 1.0816 0.8592 1.4876 0.6178 1.3491 0.6978 2.6063 1.8591 0.5089 0.6091 1.7468 0.7700 1.7513 0.7869 2.2086 0.9820 1.0680 0.9941 1.0330 1.0901 1.0630 1.3516 1.1978 1.8742 2.3613 1.2979 2.6608 0.9150 1.2625 2.3030 7.3569 3.2955 1.9570 4.2211 3.9451 2.1636 1.4784 1.4588 1.6773 1.4530 1.3659 1.3717 1.8519 1.3176 1.3880 1.5746 1.6211 1.3565 3.0534 1.8816 3.2102 3.4709 9.9794 8.7865 7.7646 8.9762 14.4191 5.5507 5.5949 5.6108 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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_Z/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_Z CONF10 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 1349.1285494343 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 -0.0317511973 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.362050 0.000000 3.560743 2.278272 0.000000 2.767220 2.341463 2.397025 0.000000 2.461004 2.767349 4.774338 4.991439 0.000000 3.250439 3.250812 4.931997 5.440787 1.409401 0.000000 1.285704 2.270134 4.543329 4.049382 1.496581 2.524268 0.000000 3.425275 3.631644 5.425223 5.858492 1.399341 2.435196 2.498249 0.000000 4.543161 4.349308 5.694742 6.605630 2.410466 1.399392 3.792218 2.775780 0.000000 3.334139 3.356055 4.882956 5.118681 2.540160 1.508117 2.948129 3.823147 2.527886 0.000000 4.675960 4.644705 6.125648 6.952210 2.426785 2.820000 3.786961 1.393211 2.414200 4.328092 0.000000 5.128820 4.941708 6.245147 7.278127 2.792998 2.436267 4.289330 2.407015 1.394162 3.817346 1.393729 0.000000 2.393326 3.648663 5.917041 4.994751 2.561736 3.537867 1.499591 3.262984 4.733643 3.841958 4.544616 5.150215 0.000000 4.676139 3.501894 1.337203 2.746968 6.098235 6.226931 5.765201 6.744219 6.972323 6.044785 7.434484 7.537493 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6.194307 5.926582 7.034096 8.249385 3.877709 3.413361 5.374072 3.393128 2.150473 4.677788 2.154016 1.084743 6.204221 8.283147 9.337083 7.065244 9.396677 8.618612 10.659609 4.292853 2.469728 4.684082 5.398054 5.294561 2.489245 0.000000 2.502413 3.863248 6.026334 4.680458 3.489005 4.426722 2.147950 4.222276 5.703045 4.493266 5.554914 6.180436 1.091427 7.046815 5.943120 4.776428 7.052645 8.415304 6.356005 4.026107 6.517999 5.507547 3.859431 4.594390 6.275960 7.247036 0.000000 3.121792 4.289963 6.545436 5.689440 2.829277 3.440241 2.142072 3.656095 4.577936 3.558857 4.752871 5.134748 1.095860 7.713132 7.007137 5.461331 7.958477 8.951085 7.619964 3.812935 5.302426 4.417772 2.817949 4.066845 5.562502 6.139883 1.783305 0.000000 3.118897 4.277634 6.512898 5.723766 2.834313 3.999966 2.142915 3.044001 4.995634 4.617616 4.288149 5.122155 1.095677 7.690464 7.039388 5.456780 7.964180 8.908648 7.681353 2.699185 5.939676 5.578080 4.180633 4.988317 4.849160 6.127058 1.781729 1.758951 0.000000 6.000175 5.117942 3.361430 3.367558 7.869106 8.072750 7.236436 8.592466 8.961397 7.688772 9.426774 9.595749 8.327207 2.164616 2.162815 3.745837 1.082087 2.772834 2.771453 8.684058 9.337405 8.301086 8.055354 6.632912 10.107336 10.390202 8.044871 8.999809 9.007977 0.000000 2.074772 1.016093 2.390473 3.235335 2.398611 2.732728 2.502770 3.107982 3.603998 3.143190 3.902621 4.108349 3.995689 3.724586 4.315044 2.039574 4.551163 4.659708 5.636069 3.538467 4.305395 3.996031 3.746734 2.615305 4.736029 5.039316 4.444046 4.552905 4.496056 5.611986 0.000000 6.823426 5.605611 3.340750 4.783077 8.065795 8.070010 7.875439 8.606318 8.613100 7.882152 9.112246 9.114052 9.210445 2.156933 4.035365 4.438843 2.650060 1.091030 5.085419 8.841249 8.864362 8.314655 8.538116 6.871744 9.701325 9.706914 9.201958 9.842180 9.805045 2.435943 5.670525 0.000000 6.157477 4.858800 2.706870 4.722536 7.016380 7.103385 7.046034 7.336118 7.493462 7.224856 7.712819 7.787246 8.453998 2.138913 4.411722 3.976582 3.256137 1.094183 5.724153 7.554785 7.834737 7.700533 7.981915 6.340359 8.195243 8.322272 8.605948 9.128601 8.905842 3.542545 4.679312 1.777736 0.000000 6.186474 4.869849 2.721263 4.720834 7.006689 6.779389 7.066608 7.593741 7.172666 6.585039 7.941145 7.740618 8.493252 2.138339 4.402149 3.985069 3.243153 1.094390 5.709316 8.015672 7.303193 6.879628 7.369101 5.628836 8.593581 8.262826 8.660625 8.995014 9.114187 3.522056 4.704622 1.777258 1.761927 0.000000 5.020603 4.939764 4.712216 2.711285 7.383177 7.719516 6.235515 8.378987 8.967488 7.034266 9.535594 9.798021 6.783588 4.405081 2.137689 3.968271 3.244322 5.713732 1.094396 8.384235 9.419784 7.783208 6.901509 6.122955 10.351549 10.783117 6.135091 7.332344 7.614052 3.528067 5.861874 5.780388 6.462028 6.202485 0.000000 4.992788 4.939026 4.712147 2.708285 7.407333 8.021215 6.223056 8.162951 9.244072 7.649413 9.365179 9.854352 6.742746 4.408409 2.138060 3.965447 3.248795 5.719168 1.094307 7.960410 9.855692 8.531011 7.563069 6.794221 10.042873 10.849297 6.061675 7.504431 7.373086 3.534932 5.855115 5.782006 6.225417 6.455508 1.761036 0.000000 6.031795 5.659563 4.776727 3.343294 8.332488 8.712454 7.310847 9.170026 9.850117 8.182541 10.251773 10.561484 8.027881 4.038389 2.158034 4.431861 2.649602 5.087817 1.091074 9.116841 10.316586 8.918162 8.226707 7.196160 10.976950 11.492192 7.446245 8.698074 8.752175 2.436772 6.468201 4.872032 5.792352 5.774450 1.778092 1.778238 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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0.6740319 0.2006853 0.1733832 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 -801.706172263513 -801.706172264 1 7.980973079065e+02 -4.561787222025e+03 1.612890546695e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605419884 LenY= 6605122314 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. PT878.300S Mon Feb 6 18:19:01 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 -1.03551 -0.98001 -0.89633 -0.87675 -0.85476 -0.79200 -0.77675 -0.75813 -0.74256 -0.72206 -0.70174 -0.68825 -0.63639 -0.63238 -0.61262 -0.59485 -0.56960 -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 -0.40449 -0.40132 -0.39231 -0.38858 -0.38596 -0.37406 -0.36789 -0.36067 -0.35235 -0.34664 -0.31947 -0.29987 -0.28930 -0.28496 -0.26093 -0.25589 -0.25213 -0.21786 -0.04060 -0.03100 -0.01729 -0.01540 0.00285 0.01272 0.01680 0.01990 0.02387 0.02765 0.03507 0.04193 0.04249 0.04642 0.05030 0.05119 0.05695 0.06225 0.06816 0.07001 0.07158 0.07714 0.07845 0.08053 0.08690 0.08841 0.09525 0.09799 0.10355 0.10655 0.11124 0.11191 0.11592 0.12020 0.12353 0.12835 0.13145 0.13610 0.13951 0.14247 0.14530 0.15006 0.15527 0.15612 0.16106 0.16431 0.16530 0.17176 0.17522 0.17829 0.18076 0.18505 0.18665 0.18790 0.19069 0.19509 0.19790 0.20096 0.20274 0.20564 0.20875 0.21526 0.21874 0.21981 0.22226 0.22684 0.22811 0.23176 0.23234 0.23511 0.23890 0.24242 0.24682 0.24838 0.25049 0.25446 0.25961 0.26400 0.26543 0.26794 0.27092 0.27419 0.27519 0.28146 0.28529 0.28717 0.29077 0.29883 0.29976 0.30155 0.31072 0.31277 0.31871 0.32235 0.32632 0.33056 0.33262 0.33798 0.34282 0.35265 0.35598 0.36117 0.37099 0.37179 0.37852 0.38820 0.39196 0.39757 0.40803 0.41279 0.41823 0.42611 0.42751 0.43886 0.44630 0.45223 0.46052 0.46717 0.47891 0.48306 0.48490 0.49100 0.49907 0.50490 0.52096 0.52376 0.53965 0.55157 0.55505 0.55806 0.56765 0.56852 0.57250 0.58132 0.58770 0.59195 0.59748 0.60071 0.60663 0.61068 0.61596 0.61849 0.62681 0.63415 0.63916 0.64109 0.65490 0.65786 0.66140 0.67023 0.67713 0.67998 0.68632 0.69714 0.70460 0.70895 0.71169 0.71487 0.72248 0.72325 0.73563 0.73701 0.74257 0.74668 0.74927 0.75552 0.76131 0.77408 0.78259 0.78753 0.79995 0.81264 0.82056 0.83129 0.83600 0.84082 0.84769 0.84886 0.85473 0.86527 0.87963 0.89201 0.89760 0.90851 0.92022 0.92635 0.93989 0.94249 0.94794 0.96141 0.96238 0.97237 0.97408 0.98120 0.98882 0.99785 1.00117 1.01169 1.01794 1.02093 1.03069 1.03543 1.04321 1.04951 1.05892 1.07815 1.08187 1.10324 1.10796 1.11114 1.12710 1.15498 1.16119 1.19447 1.21670 1.22683 1.24208 1.24402 1.25455 1.27384 1.31503 1.32222 1.34419 1.34811 1.36357 1.37193 1.37438 1.38477 1.40964 1.41579 1.42967 1.44175 1.45914 1.46150 1.46511 1.47979 1.48578 1.49937 1.50493 1.50711 1.51026 1.51926 1.52798 1.54874 1.55386 1.56060 1.56472 1.56771 1.57166 1.57415 1.58558 1.58945 1.59881 1.61181 1.61688 1.62089 1.62529 1.62877 1.64863 1.65708 1.67124 1.67593 1.69088 1.69892 1.70365 1.71165 1.73306 1.75161 1.75388 1.75635 1.77119 1.78021 1.78559 1.79878 1.80838 1.81899 1.82766 1.83206 1.83320 1.84157 1.85519 1.86335 1.88249 1.89191 1.90811 1.92703 1.92778 1.93817 1.94798 1.95293 1.96023 1.96676 1.98515 2.00820 2.01416 2.02449 2.04096 2.05168 2.05477 2.06189 2.07188 2.08339 2.10444 2.13545 2.15185 2.16544 2.17985 2.18604 2.20862 2.20873 2.22821 2.23375 2.23517 2.25154 2.26326 2.30427 2.31615 2.34001 2.35777 2.36143 2.37864 2.39868 2.40520 2.41159 2.41716 2.42195 2.45198 2.46118 2.46572 2.47383 2.48226 2.49274 2.51401 2.51731 2.52902 2.53262 2.53993 2.54217 2.55533 2.55927 2.57521 2.58111 2.59095 2.61030 2.61521 2.63784 2.64263 2.64405 2.66356 2.67268 2.68043 2.68601 2.70072 2.70782 2.71500 2.71956 2.73473 2.73748 2.75074 2.75609 2.77058 2.77867 2.78349 2.79868 2.80709 2.82214 2.83106 2.84067 2.86546 2.87309 2.88067 2.90433 2.91942 2.92909 2.94008 2.94906 2.95519 2.96051 2.97421 2.99014 3.00772 3.01735 3.02254 3.03024 3.04975 3.08524 3.11280 3.14119 3.18165 3.20677 3.21124 3.24942 3.27942 3.30132 3.35312 3.37722 3.39549 3.42106 3.44941 3.49581 3.54029 3.54845 3.58179 3.63534 3.68348 3.69660 3.77792 3.79698 3.79973 3.80072 3.80955 3.82576 3.83933 3.86569 3.87117 3.89912 3.90972 3.94330 3.96536 3.98204 4.03351 4.03598 4.04789 4.11409 4.17532 4.21478 4.25018 4.27500 4.34873 4.37726 4.43830 4.53624 4.59545 4.81545 4.85084 5.10977 5.32544 5.52059 23.61645 23.76023 23.89974 23.90466 23.91997 23.92682 23.96767 23.97745 23.99166 24.00671 24.02850 24.08686 24.09778 24.10952 24.18768 35.57178 35.60438 35.70002 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 -0.061046 -0.182017 -0.068821 -0.220321 0.700388 -0.122107 -0.291300 -0.120035 -0.313813 -0.704096 -0.216246 -0.067217 -0.608736 0.445700 0.578561 -0.326550 -0.617829 -0.507651 -0.516240 0.156885 0.151954 0.161645 0.176657 0.179462 0.160317 0.159626 0.170157 0.176789 0.179283 0.155278 0.367942 0.163597 0.173995 0.174652 0.175038 0.174556 0.161546 -0.00000 0.5124 -1.9565 0.4345 2.0686 -87.5750 -111.1109 -108.6938 2.9931 -1.6010 -0.9570 14.8849 -8.6510 -6.2339 2.9931 -1.6010 -0.9570 -108.7423 -7.1462 -0.0285 2.8186 -27.0072 -7.8728 21.4213 -1.0744 2.4164 -4.4581 -6028.0011 -1727.9477 -618.2286 -95.3038 -58.2275 43.4761 -4.9134 -11.2698 -7.8764 -1208.5969 -1157.4138 -389.9503 6.5650 6.6947 -14.4105 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HASSIO APULGAR 2023-02-06T00:00:00.000 0 Wavefunction ferimzone_Z CONF10 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-801.7061723 RMSD=2.308e-09 Dipole=-0.1308639,-0.7630034,-0.2511422 Quadrupole=11.2212366,-6.667701,-4.5535356,-1.4861586,1.3016886,0.2763881 PG=C01 [X(C15H18N4)] 0 -0.418679517 1.4538486512 0.2413873433 0 0.1920140284 0.2364595775 0.2273160058 0 1.9521221007 -1.1965171918 0.4251069498 0 2.3224932974 1.1707470098 0.4930481725 0 -2.5409143518 0.2902829812 -0.2044545965 0 -2.5233958128 -0.3432161459 -1.463335796 0 -1.6900045665 1.4940127997 0.0538916785 0 -3.3654157347 -0.1948233359 0.8168311591 0 -3.3432615381 -1.4613008467 -1.6530878606 0 -1.647186089 0.1684485394 -2.5790741821 0 -4.1695997895 -1.3136367983 0.6104761827 0 -4.1571504308 -1.9473148857 -0.630804413 0 -2.3723265338 2.8287066409 0.0963398984 0 3.2641800322 -1.4085519897 0.5722720775 0 3.6381348488 0.950403253 0.644047609 0 1.5472154302 0.0866523483 0.393058117 0 4.159637422 -0.3418368276 0.6883863345 0 3.7209964668 -2.8373013979 0.6062171184 0 4.5118578532 2.1645914199 0.7591668666 0 -3.3694855574 0.3059121889 1.7794068112 0 -3.3437292087 -1.955403191 -2.6194910399 0 -1.8631539955 -0.3504460661 -3.5148870932 0 -1.7935552116 1.2405072794 -2.7414619333 0 -0.5869442362 0.0211876574 -2.3495792307 0 -4.8001618399 -1.6844485022 1.4109853571 0 -4.7811865918 -2.8172153037 -0.8055029359 0 -1.6550940782 3.6289988328 0.2869281932 0 -2.8862435045 3.0227511074 -0.851892365 0 -3.1387939604 2.8400886493 0.8792237428 0 5.2211127105 -0.5141108777 0.8088154721 0 -0.3540369296 -0.6188683977 0.1754754261 0 4.8002085716 -2.9126323538 0.7475403711 0 3.2193072456 -3.3726670065 1.4179602779 0 3.4513314144 -3.3389522237 -0.3282970037 0 4.4071732254 2.7864007801 -0.1353147563 0 4.1973629349 2.7723421451 1.6131216234 0 5.5624746033 1.8974947787 0.8828872276 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:-.4187,1.4538,.2414;.192,.2365,.2273;1.9521,-1.1965,.4251;2.3225,1.1707,.493;-2.5409,.2903,-.2045;-2.5234,-.3432,-1.4633;-1.69,1.494,.0539;-3.3654,-.1948,.8168;-3.3433,-1.4613,-1.6531;-1.6472,.1684,-2.5791;-4.1696,-1.3136,.6105;-4.1571,-1.9473,-.6308;-2.3723,2.8287,.0963;3.2642,-1.4086,.5723;3.6381,.9504,.644;1.5472,.0867,.3931;4.1596,-.3418,.6884;3.721,-2.8373,.6062;4.5119,2.1646,.7592;-3.3695,.3059,1.7794;-3.3437,-1.9554,-2.6195;-1.8632,-.3504,-3.5149;-1.7936,1.2405,-2.7415;-.5869,.0212,-2.3496;-4.8002,-1.6844,1.411;-4.7812,-2.8172,-.8055;-1.6551,3.629,.2869;-2.8862,3.0228,-.8519;-3.1388,2.8401,.8792;5.2211,-.5141,.8088;-.354,-.6189,.1755;4.8002,-2.9126,.7475;3.2193,-3.3727,1.418;3.4513,-3.339,-.3283;4.4072,2.7864,-.1353;4.1974,2.7723,1.6131;5.5625,1.8975,.8829; oldchk=/home/apulgar/almacen/pesticidas/unknown_mode_of_action/ferimzone_Z/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_Z CONF10 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 1349.1285494343 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 -0.0317511973 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.362050 0.000000 3.560743 2.278272 0.000000 2.767220 2.341463 2.397025 0.000000 2.461004 2.767349 4.774338 4.991439 0.000000 3.250439 3.250812 4.931997 5.440787 1.409401 0.000000 1.285704 2.270134 4.543329 4.049382 1.496581 2.524268 0.000000 3.425275 3.631644 5.425223 5.858492 1.399341 2.435196 2.498249 0.000000 4.543161 4.349308 5.694742 6.605630 2.410466 1.399392 3.792218 2.775780 0.000000 3.334139 3.356055 4.882956 5.118681 2.540160 1.508117 2.948129 3.823147 2.527886 0.000000 4.675960 4.644705 6.125648 6.952210 2.426785 2.820000 3.786961 1.393211 2.414200 4.328092 0.000000 5.128820 4.941708 6.245147 7.278127 2.792998 2.436267 4.289330 2.407015 1.394162 3.817346 1.393729 0.000000 2.393326 3.648663 5.917041 4.994751 2.561736 3.537867 1.499591 3.262984 4.733643 3.841958 4.544616 5.150215 0.000000 4.676139 3.501894 1.337203 2.746968 6.098235 6.226931 5.765201 6.744219 6.972323 6.044785 7.434484 7.537493 7.067608 0.000000 4.107717 3.543886 2.738584 1.342485 6.271871 6.639200 5.388215 7.098670 7.735182 6.239758 8.129436 8.413590 6.320890 2.389490 0.000000 2.399369 1.373493 1.345920 1.336531 4.136580 4.494537 3.546166 4.938902 5.522648 4.363996 5.889827 6.142077 4.792673 2.283795 2.276182 0.000000 4.938145 4.035969 2.381789 2.387711 6.789266 7.020886 6.163703 7.527585 7.939093 6.682506 8.386099 8.572443 7.284876 1.397572 1.394208 2.663751 0.000000 5.973608 4.695241 2.419481 4.246536 7.046311 7.035335 6.953005 7.565995 7.543313 6.928059 8.036360 8.024182 8.336199 1.500386 3.788800 3.649694 2.535054 0.000000 5.008338 4.760421 4.238030 2.419062 7.360923 7.792523 6.277753 8.223236 8.981591 7.284385 9.353496 9.694921 6.947833 3.789325 1.500299 3.638815 2.532045 5.066339 0.000000 3.520017 3.885626 5.693060 5.899261 2.149995 3.413593 2.685078 1.085037 3.860796 4.688451 2.151632 3.392133 3.192418 6.957160 7.128194 5.113119 7.635286 7.844176 8.161566 0.000000 5.325743 5.040839 6.155609 7.181002 3.394115 2.146809 4.666932 3.861143 1.085390 2.718573 3.395087 2.148626 5.586329 7.358727 8.236554 6.096457 8.357402 7.816219 9.492098 4.946161 0.000000 4.410395 4.309554 5.549389 5.991429 3.439310 2.155188 4.020969 4.587460 2.625074 1.091622 4.823489 4.016260 4.838102 6.641838 7.018057 5.205162 7.344494 7.372292 8.076740 5.543409 2.360026 0.000000 3.291381 3.710019 5.476892 5.235339 2.810316 2.162048 2.808735 4.146368 3.299381 1.094122 4.837843 4.494849 3.303100 6.601442 6.406957 4.724124 7.050402 7.631891 7.270940 4.878040 3.554119 1.770357 0.000000 2.965458 2.700649 3.953296 4.226919 2.914099 2.160570 3.026983 4.218142 3.206268 1.094745 4.835194 4.424428 4.129440 5.041084 5.260849 3.475771 5.647217 5.955338 6.344782 4.987197 3.402885 1.767701 1.759609 0.000000 5.514912 5.478392 6.841299 7.728322 3.407845 3.904394 4.649451 2.151859 3.400132 5.412491 1.084401 2.156726 5.290675 8.112532 8.873302 6.667996 9.088606 8.636368 10.097212 2.478730 4.294107 5.888106 5.902361 5.899343 0.000000 6.194307 5.926582 7.034096 8.249385 3.877709 3.413361 5.374072 3.393128 2.150473 4.677788 2.154016 1.084743 6.204221 8.283147 9.337083 7.065244 9.396677 8.618612 10.659609 4.292853 2.469728 4.684082 5.398054 5.294561 2.489245 0.000000 2.502413 3.863248 6.026334 4.680458 3.489005 4.426722 2.147950 4.222276 5.703045 4.493266 5.554914 6.180436 1.091427 7.046815 5.943120 4.776428 7.052645 8.415304 6.356005 4.026107 6.517999 5.507547 3.859431 4.594390 6.275960 7.247036 0.000000 3.121792 4.289963 6.545436 5.689440 2.829277 3.440241 2.142072 3.656095 4.577936 3.558857 4.752871 5.134748 1.095860 7.713132 7.007137 5.461331 7.958477 8.951085 7.619964 3.812935 5.302426 4.417772 2.817949 4.066845 5.562502 6.139883 1.783305 0.000000 3.118897 4.277634 6.512898 5.723766 2.834313 3.999966 2.142915 3.044001 4.995634 4.617616 4.288149 5.122155 1.095677 7.690464 7.039388 5.456780 7.964180 8.908648 7.681353 2.699185 5.939676 5.578080 4.180633 4.988317 4.849160 6.127058 1.781729 1.758951 0.000000 6.000175 5.117942 3.361430 3.367558 7.869106 8.072750 7.236436 8.592466 8.961397 7.688772 9.426774 9.595749 8.327207 2.164616 2.162815 3.745837 1.082087 2.772834 2.771453 8.684058 9.337405 8.301086 8.055354 6.632912 10.107336 10.390202 8.044871 8.999809 9.007977 0.000000 2.074772 1.016093 2.390473 3.235335 2.398611 2.732728 2.502770 3.107982 3.603998 3.143190 3.902621 4.108349 3.995689 3.724586 4.315044 2.039574 4.551163 4.659708 5.636069 3.538467 4.305395 3.996031 3.746734 2.615305 4.736029 5.039316 4.444046 4.552905 4.496056 5.611986 0.000000 6.823426 5.605611 3.340750 4.783077 8.065795 8.070010 7.875439 8.606318 8.613100 7.882152 9.112246 9.114052 9.210445 2.156933 4.035365 4.438843 2.650060 1.091030 5.085419 8.841249 8.864362 8.314655 8.538116 6.871744 9.701325 9.706914 9.201958 9.842180 9.805045 2.435943 5.670525 0.000000 6.157477 4.858800 2.706870 4.722536 7.016380 7.103385 7.046034 7.336118 7.493462 7.224856 7.712819 7.787246 8.453998 2.138913 4.411722 3.976582 3.256137 1.094183 5.724153 7.554785 7.834737 7.700533 7.981915 6.340359 8.195243 8.322272 8.605948 9.128601 8.905842 3.542545 4.679312 1.777736 0.000000 6.186474 4.869849 2.721263 4.720834 7.006689 6.779389 7.066608 7.593741 7.172666 6.585039 7.941145 7.740618 8.493252 2.138339 4.402149 3.985069 3.243153 1.094390 5.709316 8.015672 7.303193 6.879628 7.369101 5.628836 8.593581 8.262826 8.660625 8.995014 9.114187 3.522056 4.704622 1.777258 1.761927 0.000000 5.020603 4.939764 4.712216 2.711285 7.383177 7.719516 6.235515 8.378987 8.967488 7.034266 9.535594 9.798021 6.783588 4.405081 2.137689 3.968271 3.244322 5.713732 1.094396 8.384235 9.419784 7.783208 6.901509 6.122955 10.351549 10.783117 6.135091 7.332344 7.614052 3.528067 5.861874 5.780388 6.462028 6.202485 0.000000 4.992788 4.939026 4.712147 2.708285 7.407333 8.021215 6.223056 8.162951 9.244072 7.649413 9.365179 9.854352 6.742746 4.408409 2.138060 3.965447 3.248795 5.719168 1.094307 7.960410 9.855692 8.531011 7.563069 6.794221 10.042873 10.849297 6.061675 7.504431 7.373086 3.534932 5.855115 5.782006 6.225417 6.455508 1.761036 0.000000 6.031795 5.659563 4.776727 3.343294 8.332488 8.712454 7.310847 9.170026 9.850117 8.182541 10.251773 10.561484 8.027881 4.038389 2.158034 4.431861 2.649602 5.087817 1.091074 9.116841 10.316586 8.918162 8.226707 7.196160 10.976950 11.492192 7.446245 8.698074 8.752175 2.436772 6.468201 4.872032 5.792352 5.774450 1.778092 1.778238 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:.3183,1.4766,-.2135;-.232,.2309,-.1869;-1.9412,-1.2754,-.1961;-2.4128,1.0691,-.0325;2.5303,.3979,-.2058;2.7487,-.315,.9902;1.6004,1.5702,-.2343;3.1916,.0224,-1.3805;3.6331,-1.3991,.9624;2.0511,.0783,2.2682;4.0634,-1.0643,-1.3894;4.2838,-1.776,-.2115;2.2117,2.9383,-.2921;-3.2498,-1.545,-.1412;-3.7252,.7913,.0186;-1.5887,.0223,-.1388;-4.1943,-.5206,-.0323;-3.648,-2.9903,-.2023;-4.6541,1.9636,.1355;3.0148,.5834,-2.2923;3.8147,-1.9534,1.8778;2.4409,-.4877,3.1163;2.1792,1.1438,2.4809;.9742,-.1085,2.2054;4.5659,-1.35,-2.3069;4.9628,-2.6219,-.2042;1.4411,3.7111,-.3048;2.8685,3.0975,.5706;2.8357,3.0394,-1.1871;-5.2532,-.7394,.0107;.3491,-.5967,-.2867;-4.7317,-3.112,-.17;-3.2676,-3.4459,-1.1215;-3.2061,-3.5362,.637;-4.4267,2.5314,1.043;-4.5113,2.6403,-.7126;-5.699,1.6512,.1667; 0.6740319 0.2006853 0.1733832 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 -801.706172263513 -801.706172264 1 7.980973079065e+02 -4.561787222025e+03 1.612890546695e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605419884 LenY= 6605122314 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 4.1172 301.13 0.0750 0.000 68 69 0.69729 -801.554866707 2 Singlet-A 4.4285 279.97 0.3828 0.000 68 70 0.69086 68 72 -0.11124 3 Singlet-A 4.5692 271.35 0.0060 0.000 65 69 -0.15969 66 69 0.64724 66 70 -0.13460 67 69 0.16861 4 Singlet-A 4.7809 259.33 0.0017 0.000 68 71 0.69610 5 Singlet-A 4.8863 253.74 0.5329 0.000 68 70 0.10268 68 72 0.68063 6 Singlet-A 5.1061 242.82 0.0042 0.000 65 70 -0.11327 66 70 0.50274 66 72 0.31969 67 69 0.12861 67 70 0.27442 7 Singlet-A 5.1518 240.66 0.0240 0.000 65 70 -0.10531 65 71 -0.25335 65 72 0.13807 66 69 -0.12409 66 70 -0.27872 67 69 0.30040 67 70 0.38177 67 71 -0.19070 8 Singlet-A 5.2993 233.96 0.0005 0.000 65 69 0.19122 65 70 0.17704 65 71 0.13225 66 69 -0.10021 67 69 0.53617 67 70 -0.12791 67 71 0.16601 67 72 0.13897 68 73 -0.18970 9 Singlet-A 5.3084 233.56 0.0011 0.000 67 69 0.15067 68 73 0.66301 10 Singlet-A 5.4490 227.53 0.0107 0.000 65 69 0.42258 65 70 0.26560 65 72 0.10596 66 69 0.15372 67 69 -0.21326 67 70 0.33258 67 71 0.12555 67 72 0.10311 PT33277.400S Mon Feb 6 18:53:57 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 -1.03551 -0.98001 -0.89633 -0.87675 -0.85476 -0.79200 -0.77675 -0.75813 -0.74256 -0.72206 -0.70174 -0.68825 -0.63639 -0.63238 -0.61262 -0.59485 -0.56960 -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 -0.40449 -0.40132 -0.39231 -0.38858 -0.38596 -0.37406 -0.36789 -0.36067 -0.35235 -0.34664 -0.31947 -0.29987 -0.28930 -0.28496 -0.26093 -0.25589 -0.25213 -0.21786 -0.04060 -0.03100 -0.01729 -0.01540 0.00285 0.01272 0.01680 0.01990 0.02387 0.02765 0.03507 0.04193 0.04249 0.04642 0.05030 0.05119 0.05695 0.06225 0.06816 0.07001 0.07158 0.07714 0.07845 0.08053 0.08690 0.08841 0.09525 0.09799 0.10355 0.10655 0.11124 0.11191 0.11592 0.12020 0.12353 0.12835 0.13145 0.13610 0.13951 0.14247 0.14530 0.15006 0.15527 0.15612 0.16106 0.16431 0.16530 0.17176 0.17522 0.17829 0.18076 0.18505 0.18665 0.18790 0.19069 0.19509 0.19790 0.20096 0.20274 0.20564 0.20875 0.21526 0.21874 0.21981 0.22226 0.22684 0.22811 0.23176 0.23234 0.23511 0.23890 0.24242 0.24682 0.24838 0.25049 0.25446 0.25961 0.26400 0.26543 0.26794 0.27092 0.27419 0.27519 0.28146 0.28529 0.28717 0.29077 0.29883 0.29976 0.30155 0.31072 0.31277 0.31871 0.32235 0.32632 0.33056 0.33262 0.33798 0.34282 0.35265 0.35598 0.36117 0.37099 0.37179 0.37852 0.38820 0.39196 0.39757 0.40803 0.41279 0.41823 0.42611 0.42751 0.43886 0.44630 0.45223 0.46052 0.46717 0.47891 0.48306 0.48490 0.49100 0.49907 0.50490 0.52096 0.52376 0.53965 0.55157 0.55505 0.55806 0.56765 0.56852 0.57250 0.58132 0.58770 0.59195 0.59748 0.60071 0.60663 0.61068 0.61596 0.61849 0.62681 0.63415 0.63916 0.64109 0.65490 0.65786 0.66140 0.67023 0.67713 0.67998 0.68632 0.69714 0.70460 0.70895 0.71169 0.71487 0.72248 0.72325 0.73563 0.73701 0.74257 0.74668 0.74927 0.75552 0.76131 0.77408 0.78259 0.78753 0.79995 0.81264 0.82056 0.83129 0.83600 0.84082 0.84769 0.84886 0.85473 0.86527 0.87963 0.89201 0.89760 0.90851 0.92022 0.92635 0.93989 0.94249 0.94794 0.96141 0.96238 0.97237 0.97408 0.98120 0.98882 0.99785 1.00117 1.01169 1.01794 1.02093 1.03069 1.03543 1.04321 1.04951 1.05892 1.07815 1.08187 1.10324 1.10796 1.11114 1.12710 1.15498 1.16119 1.19447 1.21670 1.22683 1.24208 1.24402 1.25455 1.27384 1.31503 1.32222 1.34419 1.34811 1.36357 1.37193 1.37438 1.38477 1.40964 1.41579 1.42967 1.44175 1.45914 1.46150 1.46511 1.47979 1.48578 1.49937 1.50493 1.50711 1.51026 1.51926 1.52798 1.54874 1.55386 1.56060 1.56472 1.56771 1.57166 1.57415 1.58558 1.58945 1.59881 1.61181 1.61688 1.62089 1.62529 1.62877 1.64863 1.65708 1.67124 1.67593 1.69088 1.69892 1.70365 1.71165 1.73306 1.75161 1.75388 1.75635 1.77119 1.78021 1.78559 1.79878 1.80838 1.81899 1.82766 1.83206 1.83320 1.84157 1.85519 1.86335 1.88249 1.89191 1.90811 1.92703 1.92778 1.93817 1.94798 1.95293 1.96023 1.96676 1.98515 2.00820 2.01416 2.02449 2.04096 2.05168 2.05477 2.06189 2.07188 2.08339 2.10444 2.13545 2.15185 2.16544 2.17985 2.18604 2.20862 2.20873 2.22821 2.23375 2.23517 2.25154 2.26326 2.30427 2.31615 2.34001 2.35777 2.36143 2.37864 2.39868 2.40520 2.41159 2.41716 2.42195 2.45198 2.46118 2.46572 2.47383 2.48226 2.49274 2.51401 2.51731 2.52902 2.53262 2.53993 2.54217 2.55533 2.55927 2.57521 2.58111 2.59095 2.61030 2.61521 2.63784 2.64263 2.64405 2.66356 2.67268 2.68043 2.68601 2.70072 2.70782 2.71500 2.71956 2.73473 2.73748 2.75074 2.75609 2.77058 2.77867 2.78349 2.79868 2.80709 2.82214 2.83106 2.84067 2.86546 2.87309 2.88067 2.90433 2.91942 2.92909 2.94008 2.94906 2.95519 2.96051 2.97421 2.99014 3.00772 3.01735 3.02254 3.03024 3.04975 3.08524 3.11280 3.14119 3.18165 3.20677 3.21124 3.24942 3.27942 3.30132 3.35312 3.37722 3.39549 3.42106 3.44941 3.49581 3.54029 3.54845 3.58179 3.63534 3.68348 3.69660 3.77792 3.79698 3.79973 3.80072 3.80955 3.82576 3.83933 3.86569 3.87117 3.89912 3.90972 3.94330 3.96536 3.98204 4.03351 4.03598 4.04789 4.11409 4.17532 4.21478 4.25018 4.27500 4.34873 4.37726 4.43830 4.53624 4.59545 4.81545 4.85084 5.10977 5.32544 5.52059 23.61645 23.76023 23.89974 23.90466 23.91997 23.92682 23.96767 23.97745 23.99166 24.00671 24.02850 24.08686 24.09778 24.10952 24.18768 35.57178 35.60438 35.70002 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 -0.061046 -0.182017 -0.068821 -0.220321 0.700388 -0.122107 -0.291300 -0.120035 -0.313813 -0.704096 -0.216246 -0.067217 -0.608736 0.445700 0.578561 -0.326550 -0.617829 -0.507651 -0.516240 0.156885 0.151954 0.161645 0.176657 0.179462 0.160317 0.159626 0.170157 0.176789 0.179283 0.155278 0.367942 0.163597 0.173995 0.174652 0.175038 0.174556 0.161546 -0.00000 0.5124 -1.9565 0.4345 2.0686 -87.5750 -111.1109 -108.6938 2.9931 -1.6010 -0.9570 14.8849 -8.6510 -6.2339 2.9931 -1.6010 -0.9570 -108.7423 -7.1462 -0.0285 2.8186 -27.0072 -7.8728 21.4213 -1.0744 2.4164 -4.4581 -6028.0011 -1727.9477 -618.2286 -95.3038 -58.2275 43.4761 -4.9134 -11.2698 -7.8764 -1208.5969 -1157.4138 -389.9503 6.5650 6.6947 -14.4105 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HASSIO APULGAR 2023-02-06T00:00:00.000 0 Electronicspectrum ferimzone_Z CONF10 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-801.7061723 RMSD=2.303e-09 PG=C01 [X(C15H18N4)] 0 -0.418679517 1.4538486512 0.2413873433 0 0.1920140284 0.2364595775 0.2273160058 0 1.9521221007 -1.1965171918 0.4251069498 0 2.3224932974 1.1707470098 0.4930481725 0 -2.5409143518 0.2902829812 -0.2044545965 0 -2.5233958128 -0.3432161459 -1.463335796 0 -1.6900045665 1.4940127997 0.0538916785 0 -3.3654157347 -0.1948233359 0.8168311591 0 -3.3432615381 -1.4613008467 -1.6530878606 0 -1.647186089 0.1684485394 -2.5790741821 0 -4.1695997895 -1.3136367983 0.6104761827 0 -4.1571504308 -1.9473148857 -0.630804413 0 -2.3723265338 2.8287066409 0.0963398984 0 3.2641800322 -1.4085519897 0.5722720775 0 3.6381348488 0.950403253 0.644047609 0 1.5472154302 0.0866523483 0.393058117 0 4.159637422 -0.3418368276 0.6883863345 0 3.7209964668 -2.8373013979 0.6062171184 0 4.5118578532 2.1645914199 0.7591668666 0 -3.3694855574 0.3059121889 1.7794068112 0 -3.3437292087 -1.955403191 -2.6194910399 0 -1.8631539955 -0.3504460661 -3.5148870932 0 -1.7935552116 1.2405072794 -2.7414619333 0 -0.5869442362 0.0211876574 -2.3495792307 0 -4.8001618399 -1.6844485022 1.4109853571 0 -4.7811865918 -2.8172153037 -0.8055029359 0 -1.6550940782 3.6289988328 0.2869281932 0 -2.8862435045 3.0227511074 -0.851892365 0 -3.1387939604 2.8400886493 0.8792237428 0 5.2211127105 -0.5141108777 0.8088154721 0 -0.3540369296 -0.6188683977 0.1754754261 0 4.8002085716 -2.9126323538 0.7475403711 0 3.2193072456 -3.3726670065 1.4179602779 0 3.4513314144 -3.3389522237 -0.3282970037 0 4.4071732254 2.7864007801 -0.1353147563 0 4.1973629349 2.7723421451 1.6131216234 0 5.5624746033 1.8974947787 0.8828872276 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:-.4187,1.4538,.2414;.192,.2365,.2273;1.9521,-1.1965,.4251;2.3225,1.1707,.493;-2.5409,.2903,-.2045;-2.5234,-.3432,-1.4633;-1.69,1.494,.0539;-3.3654,-.1948,.8168;-3.3433,-1.4613,-1.6531;-1.6472,.1684,-2.5791;-4.1696,-1.3136,.6105;-4.1571,-1.9473,-.6308;-2.3723,2.8287,.0963;3.2642,-1.4086,.5723;3.6381,.9504,.644;1.5472,.0867,.3931;4.1596,-.3418,.6884;3.721,-2.8373,.6062;4.5119,2.1646,.7592;-3.3695,.3059,1.7794;-3.3437,-1.9554,-2.6195;-1.8632,-.3504,-3.5149;-1.7936,1.2405,-2.7415;-.5869,.0212,-2.3496;-4.8002,-1.6844,1.411;-4.7812,-2.8172,-.8055;-1.6551,3.629,.2869;-2.8862,3.0228,-.8519;-3.1388,2.8401,.8792;5.2211,-.5141,.8088;-.354,-.6189,.1755;4.8002,-2.9126,.7475;3.2193,-3.3727,1.418;3.4513,-3.339,-.3283;4.4072,2.7864,-.1353;4.1974,2.7723,1.6131;5.5625,1.8975,.8829; oldchk=/home/apulgar/almacen/pesticidas/unknown_mode_of_action/ferimzone_Z/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_Z CONF10 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 1349.1285494343 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 -0.0317511973 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.362050 0.000000 3.560743 2.278272 0.000000 2.767220 2.341463 2.397025 0.000000 2.461004 2.767349 4.774338 4.991439 0.000000 3.250439 3.250812 4.931997 5.440787 1.409401 0.000000 1.285704 2.270134 4.543329 4.049382 1.496581 2.524268 0.000000 3.425275 3.631644 5.425223 5.858492 1.399341 2.435196 2.498249 0.000000 4.543161 4.349308 5.694742 6.605630 2.410466 1.399392 3.792218 2.775780 0.000000 3.334139 3.356055 4.882956 5.118681 2.540160 1.508117 2.948129 3.823147 2.527886 0.000000 4.675960 4.644705 6.125648 6.952210 2.426785 2.820000 3.786961 1.393211 2.414200 4.328092 0.000000 5.128820 4.941708 6.245147 7.278127 2.792998 2.436267 4.289330 2.407015 1.394162 3.817346 1.393729 0.000000 2.393326 3.648663 5.917041 4.994751 2.561736 3.537867 1.499591 3.262984 4.733643 3.841958 4.544616 5.150215 0.000000 4.676139 3.501894 1.337203 2.746968 6.098235 6.226931 5.765201 6.744219 6.972323 6.044785 7.434484 7.537493 7.067608 0.000000 4.107717 3.543886 2.738584 1.342485 6.271871 6.639200 5.388215 7.098670 7.735182 6.239758 8.129436 8.413590 6.320890 2.389490 0.000000 2.399369 1.373493 1.345920 1.336531 4.136580 4.494537 3.546166 4.938902 5.522648 4.363996 5.889827 6.142077 4.792673 2.283795 2.276182 0.000000 4.938145 4.035969 2.381789 2.387711 6.789266 7.020886 6.163703 7.527585 7.939093 6.682506 8.386099 8.572443 7.284876 1.397572 1.394208 2.663751 0.000000 5.973608 4.695241 2.419481 4.246536 7.046311 7.035335 6.953005 7.565995 7.543313 6.928059 8.036360 8.024182 8.336199 1.500386 3.788800 3.649694 2.535054 0.000000 5.008338 4.760421 4.238030 2.419062 7.360923 7.792523 6.277753 8.223236 8.981591 7.284385 9.353496 9.694921 6.947833 3.789325 1.500299 3.638815 2.532045 5.066339 0.000000 3.520017 3.885626 5.693060 5.899261 2.149995 3.413593 2.685078 1.085037 3.860796 4.688451 2.151632 3.392133 3.192418 6.957160 7.128194 5.113119 7.635286 7.844176 8.161566 0.000000 5.325743 5.040839 6.155609 7.181002 3.394115 2.146809 4.666932 3.861143 1.085390 2.718573 3.395087 2.148626 5.586329 7.358727 8.236554 6.096457 8.357402 7.816219 9.492098 4.946161 0.000000 4.410395 4.309554 5.549389 5.991429 3.439310 2.155188 4.020969 4.587460 2.625074 1.091622 4.823489 4.016260 4.838102 6.641838 7.018057 5.205162 7.344494 7.372292 8.076740 5.543409 2.360026 0.000000 3.291381 3.710019 5.476892 5.235339 2.810316 2.162048 2.808735 4.146368 3.299381 1.094122 4.837843 4.494849 3.303100 6.601442 6.406957 4.724124 7.050402 7.631891 7.270940 4.878040 3.554119 1.770357 0.000000 2.965458 2.700649 3.953296 4.226919 2.914099 2.160570 3.026983 4.218142 3.206268 1.094745 4.835194 4.424428 4.129440 5.041084 5.260849 3.475771 5.647217 5.955338 6.344782 4.987197 3.402885 1.767701 1.759609 0.000000 5.514912 5.478392 6.841299 7.728322 3.407845 3.904394 4.649451 2.151859 3.400132 5.412491 1.084401 2.156726 5.290675 8.112532 8.873302 6.667996 9.088606 8.636368 10.097212 2.478730 4.294107 5.888106 5.902361 5.899343 0.000000 6.194307 5.926582 7.034096 8.249385 3.877709 3.413361 5.374072 3.393128 2.150473 4.677788 2.154016 1.084743 6.204221 8.283147 9.337083 7.065244 9.396677 8.618612 10.659609 4.292853 2.469728 4.684082 5.398054 5.294561 2.489245 0.000000 2.502413 3.863248 6.026334 4.680458 3.489005 4.426722 2.147950 4.222276 5.703045 4.493266 5.554914 6.180436 1.091427 7.046815 5.943120 4.776428 7.052645 8.415304 6.356005 4.026107 6.517999 5.507547 3.859431 4.594390 6.275960 7.247036 0.000000 3.121792 4.289963 6.545436 5.689440 2.829277 3.440241 2.142072 3.656095 4.577936 3.558857 4.752871 5.134748 1.095860 7.713132 7.007137 5.461331 7.958477 8.951085 7.619964 3.812935 5.302426 4.417772 2.817949 4.066845 5.562502 6.139883 1.783305 0.000000 3.118897 4.277634 6.512898 5.723766 2.834313 3.999966 2.142915 3.044001 4.995634 4.617616 4.288149 5.122155 1.095677 7.690464 7.039388 5.456780 7.964180 8.908648 7.681353 2.699185 5.939676 5.578080 4.180633 4.988317 4.849160 6.127058 1.781729 1.758951 0.000000 6.000175 5.117942 3.361430 3.367558 7.869106 8.072750 7.236436 8.592466 8.961397 7.688772 9.426774 9.595749 8.327207 2.164616 2.162815 3.745837 1.082087 2.772834 2.771453 8.684058 9.337405 8.301086 8.055354 6.632912 10.107336 10.390202 8.044871 8.999809 9.007977 0.000000 2.074772 1.016093 2.390473 3.235335 2.398611 2.732728 2.502770 3.107982 3.603998 3.143190 3.902621 4.108349 3.995689 3.724586 4.315044 2.039574 4.551163 4.659708 5.636069 3.538467 4.305395 3.996031 3.746734 2.615305 4.736029 5.039316 4.444046 4.552905 4.496056 5.611986 0.000000 6.823426 5.605611 3.340750 4.783077 8.065795 8.070010 7.875439 8.606318 8.613100 7.882152 9.112246 9.114052 9.210445 2.156933 4.035365 4.438843 2.650060 1.091030 5.085419 8.841249 8.864362 8.314655 8.538116 6.871744 9.701325 9.706914 9.201958 9.842180 9.805045 2.435943 5.670525 0.000000 6.157477 4.858800 2.706870 4.722536 7.016380 7.103385 7.046034 7.336118 7.493462 7.224856 7.712819 7.787246 8.453998 2.138913 4.411722 3.976582 3.256137 1.094183 5.724153 7.554785 7.834737 7.700533 7.981915 6.340359 8.195243 8.322272 8.605948 9.128601 8.905842 3.542545 4.679312 1.777736 0.000000 6.186474 4.869849 2.721263 4.720834 7.006689 6.779389 7.066608 7.593741 7.172666 6.585039 7.941145 7.740618 8.493252 2.138339 4.402149 3.985069 3.243153 1.094390 5.709316 8.015672 7.303193 6.879628 7.369101 5.628836 8.593581 8.262826 8.660625 8.995014 9.114187 3.522056 4.704622 1.777258 1.761927 0.000000 5.020603 4.939764 4.712216 2.711285 7.383177 7.719516 6.235515 8.378987 8.967488 7.034266 9.535594 9.798021 6.783588 4.405081 2.137689 3.968271 3.244322 5.713732 1.094396 8.384235 9.419784 7.783208 6.901509 6.122955 10.351549 10.783117 6.135091 7.332344 7.614052 3.528067 5.861874 5.780388 6.462028 6.202485 0.000000 4.992788 4.939026 4.712147 2.708285 7.407333 8.021215 6.223056 8.162951 9.244072 7.649413 9.365179 9.854352 6.742746 4.408409 2.138060 3.965447 3.248795 5.719168 1.094307 7.960410 9.855692 8.531011 7.563069 6.794221 10.042873 10.849297 6.061675 7.504431 7.373086 3.534932 5.855115 5.782006 6.225417 6.455508 1.761036 0.000000 6.031795 5.659563 4.776727 3.343294 8.332488 8.712454 7.310847 9.170026 9.850117 8.182541 10.251773 10.561484 8.027881 4.038389 2.158034 4.431861 2.649602 5.087817 1.091074 9.116841 10.316586 8.918162 8.226707 7.196160 10.976950 11.492192 7.446245 8.698074 8.752175 2.436772 6.468201 4.872032 5.792352 5.774450 1.778092 1.778238 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:.3183,1.4766,-.2135;-.232,.2309,-.1869;-1.9412,-1.2754,-.1961;-2.4128,1.0691,-.0325;2.5303,.3979,-.2058;2.7487,-.315,.9902;1.6004,1.5702,-.2343;3.1916,.0224,-1.3805;3.6331,-1.3991,.9624;2.0511,.0783,2.2682;4.0634,-1.0643,-1.3894;4.2838,-1.776,-.2115;2.2117,2.9383,-.2921;-3.2498,-1.545,-.1412;-3.7252,.7913,.0186;-1.5887,.0223,-.1388;-4.1943,-.5206,-.0323;-3.648,-2.9903,-.2023;-4.6541,1.9636,.1355;3.0148,.5834,-2.2923;3.8147,-1.9534,1.8778;2.4409,-.4877,3.1163;2.1792,1.1438,2.4809;.9742,-.1085,2.2054;4.5659,-1.35,-2.3069;4.9628,-2.6219,-.2042;1.4411,3.7111,-.3048;2.8685,3.0975,.5706;2.8357,3.0394,-1.1871;-5.2532,-.7394,.0107;.3491,-.5967,-.2867;-4.7317,-3.112,-.17;-3.2676,-3.4459,-1.1215;-3.2061,-3.5362,.637;-4.4267,2.5314,1.043;-4.5113,2.6403,-.7126;-5.699,1.6512,.1667; 0.6740319 0.2006853 0.1733832 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 -801.711368906756 -801.760696562822 -0.049327656066 -801.760748549936 -0.000051987114 -801.760888141409 -0.000139591473 -801.760892636723 -0.000004495314 -801.760895178999 -0.000002542276 -801.760895279557 -0.000000100558 -801.760895295494 -0.000000015938 -801.760895297109 -0.000000001614 -801.760895297331 -0.000000000222 -801.760895297226 0.000000000104 -801.760895297 11 7.978629296787e+02 -4.561832658881e+03 1.613115638745e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6603934520 LenY= 6602899214 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. PT30839.300S Mon Feb 6 19:26:26 2023 -14.36483 -14.34724 -14.30690 -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 -10.16224 -10.16106 -10.16024 -1.03235 -0.97645 -0.89319 -0.87464 -0.85252 -0.78991 -0.77540 -0.75647 -0.74106 -0.72083 -0.70023 -0.68721 -0.63400 -0.63062 -0.61074 -0.59360 -0.56775 -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 -0.40008 -0.39168 -0.38760 -0.38535 -0.37303 -0.36749 -0.36033 -0.35150 -0.34557 -0.31848 -0.29903 -0.28852 -0.28426 -0.26063 -0.25510 -0.25187 -0.21715 -0.04021 -0.03080 -0.01769 -0.01511 0.00172 0.01131 0.01696 0.01922 0.02314 0.02667 0.03366 0.04050 0.04090 0.04510 0.04890 0.04979 0.05519 0.06122 0.06645 0.06864 0.07044 0.07558 0.07667 0.07946 0.08556 0.08640 0.09416 0.09652 0.10232 0.10607 0.10916 0.11140 0.11417 0.11932 0.12177 0.12615 0.12978 0.13464 0.13814 0.14056 0.14323 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0.62156 0.62330 0.62358 0.63097 0.63921 0.63985 0.64521 0.64749 0.64955 0.65468 0.65948 0.66171 0.66524 0.67043 0.67699 0.67858 0.68095 0.68460 0.68998 0.69830 0.70123 0.70514 0.71153 0.71207 0.71638 0.72471 0.73179 0.73386 0.73843 0.74075 0.74387 0.74672 0.74989 0.75571 0.75777 0.76093 0.76341 0.77029 0.77336 0.77826 0.78285 0.79004 0.79347 0.79554 0.80518 0.80680 0.81659 0.81730 0.81984 0.82657 0.83887 0.84150 0.85159 0.85395 0.86739 0.87225 0.87866 0.88546 0.89082 0.89187 0.89960 0.90994 0.91169 0.91773 0.92853 0.93297 0.93949 0.94566 0.94908 0.95652 0.95876 0.96298 0.97041 0.98083 0.98537 0.98848 0.99535 1.00171 1.00875 1.01181 1.02209 1.02796 1.03675 1.03906 1.04067 1.04299 1.04864 1.05865 1.06540 1.07027 1.07839 1.08448 1.08687 1.09787 1.10375 1.11071 1.11628 1.12156 1.13059 1.13437 1.13772 1.14173 1.14903 1.15575 1.16053 1.16580 1.17222 1.18071 1.18161 1.18288 1.18663 1.19151 1.19571 1.19982 1.20841 1.21276 1.21670 1.22529 1.23300 1.23542 1.24393 1.24880 1.25172 1.25711 1.26040 1.26555 1.27248 1.27649 1.27793 1.28698 1.29300 1.30126 1.30411 1.31202 1.31276 1.32181 1.32830 1.33273 1.33510 1.34113 1.34920 1.35869 1.36407 1.37308 1.38026 1.38491 1.38934 1.39957 1.40587 1.40888 1.41690 1.41959 1.42455 1.42762 1.43783 1.44028 1.44244 1.44732 1.45538 1.45806 1.46397 1.47876 1.48912 1.49374 1.49776 1.50060 1.51404 1.52368 1.52998 1.53794 1.54566 1.54988 1.55242 1.55788 1.56236 1.56544 1.57380 1.58100 1.59168 1.59488 1.60236 1.60657 1.62409 1.62876 1.63826 1.65231 1.65958 1.66539 1.67595 1.69059 1.70571 1.71389 1.71479 1.72099 1.73316 1.73678 1.74628 1.75619 1.76521 1.77298 1.78636 1.80852 1.82347 1.82938 1.83653 1.84716 1.85914 1.86286 1.87287 1.88964 1.89324 1.89559 1.90450 1.91217 1.91963 1.93720 1.94205 1.95631 1.95999 1.96796 1.97298 1.99108 1.99540 2.00995 2.01924 2.02868 2.04810 2.05073 2.06345 2.06763 2.06966 2.07598 2.07801 2.08027 2.09703 2.10079 2.10720 2.11299 2.13165 2.13531 2.15341 2.16110 2.17642 2.18213 2.18714 2.20580 2.21966 2.23993 2.24797 2.26965 2.28490 2.29006 2.29962 2.31839 2.35529 2.35872 2.37111 2.38948 2.40186 2.40517 2.41674 2.43197 2.44589 2.45845 2.48072 2.48426 2.50478 2.51989 2.52655 2.53975 2.54709 2.56946 2.58713 2.60236 2.61683 2.62164 2.63249 2.64467 2.66469 2.67371 2.69142 2.70337 2.71170 2.71864 2.72346 2.76877 2.77288 2.78087 2.79292 2.79622 2.79842 2.80073 2.80996 2.81989 2.82817 2.83258 2.83841 2.84591 2.84980 2.85656 2.86338 2.86691 2.87314 2.87710 2.89047 2.89574 2.90191 2.91176 2.91751 2.92075 2.92714 2.92859 2.93638 2.94354 2.94731 2.96236 2.97255 2.98566 2.99381 2.99818 3.00288 3.01016 3.01657 3.02624 3.03816 3.05707 3.06150 3.07329 3.07882 3.09321 3.10086 3.10437 3.13706 3.14451 3.16010 3.17649 3.18315 3.18666 3.18977 3.19724 3.20888 3.21158 3.22583 3.23121 3.24360 3.24849 3.25202 3.25720 3.26659 3.27192 3.28152 3.29150 3.29804 3.30299 3.31420 3.31969 3.32517 3.33354 3.33608 3.34081 3.35172 3.35490 3.36936 3.38216 3.39100 3.39644 3.40102 3.41613 3.42535 3.43440 3.45381 3.46110 3.46354 3.47372 3.47568 3.47850 3.48640 3.49563 3.51631 3.52301 3.53814 3.54071 3.55311 3.55688 3.57507 3.58084 3.59127 3.59577 3.62078 3.63136 3.64335 3.66023 3.66885 3.67886 3.68601 3.69403 3.69662 3.71467 3.72524 3.72974 3.75803 3.76825 3.78539 3.79136 3.79850 3.81296 3.82608 3.84844 3.85196 3.86803 3.88968 3.89410 3.89818 3.90080 3.92134 3.95252 3.95986 3.97599 3.98730 3.99213 4.01524 4.03546 4.05343 4.05378 4.07632 4.08782 4.09479 4.11461 4.11831 4.12723 4.14136 4.15907 4.16368 4.16825 4.18362 4.20781 4.21678 4.23963 4.25075 4.25562 4.25632 4.26665 4.27540 4.28480 4.28744 4.29473 4.30180 4.30833 4.30978 4.31386 4.32453 4.32701 4.33193 4.34202 4.34792 4.35103 4.35803 4.36480 4.37371 4.37805 4.38259 4.38504 4.39153 4.39938 4.41330 4.42069 4.43285 4.43875 4.45055 4.45325 4.45727 4.46728 4.48055 4.48234 4.48846 4.50974 4.51272 4.52032 4.52962 4.53400 4.54105 4.54386 4.56230 4.59435 4.60629 4.60974 4.61721 4.62765 4.63543 4.63788 4.65827 4.66641 4.68945 4.71547 4.72026 4.74565 4.75530 4.78148 4.78755 4.79926 4.80615 4.82396 4.83874 4.84233 4.88262 4.90374 4.92183 4.93109 4.99437 5.00538 5.01367 5.03183 5.05304 5.08075 5.13407 5.22183 5.22703 5.26687 5.29847 5.33675 5.35251 5.38157 5.40835 5.44968 5.47377 5.59303 5.65601 5.71326 5.75662 5.76628 5.77352 5.77935 5.78226 5.80185 5.81649 5.83153 5.83892 5.84796 5.88296 5.92200 5.94639 5.95456 5.97853 6.03555 6.05316 6.13892 6.19902 6.25168 6.28968 6.55566 6.60319 6.76194 7.02839 7.09989 7.12422 7.12621 7.15311 7.16394 7.19523 7.20653 7.21637 7.22264 7.24594 7.29749 7.30854 7.31773 7.32607 7.33364 7.34803 7.35502 7.36365 7.37370 7.38610 7.40084 7.42509 7.43021 7.43634 7.44547 7.44728 7.45115 7.47052 7.49065 7.51343 7.53294 7.54485 7.55701 7.58717 7.61217 7.64041 7.65876 7.66962 7.69308 7.69540 7.77830 7.79418 7.84209 7.85296 7.87502 7.89790 7.91823 7.94139 7.95428 7.96825 7.98867 7.99522 8.05707 8.06441 8.07299 8.08934 8.10227 8.10446 8.13733 8.21541 8.23629 8.28950 8.31126 8.32114 8.33079 8.35855 8.37396 8.45652 8.47642 8.49396 8.51516 8.60611 8.62579 8.82727 9.39017 10.17201 10.38799 10.41546 10.43316 10.44021 10.51774 10.54458 10.58692 10.68749 10.73002 10.77829 10.87689 10.93199 11.04034 11.10546 11.24913 11.34700 11.53362 11.70557 11.86915 24.03052 24.37545 24.41835 24.43417 24.44565 24.61267 24.95401 24.97211 25.09897 25.18609 25.20316 25.35327 25.39826 25.56569 25.77414 36.13642 36.30288 36.33496 36.37818 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 -0.880183 -0.247764 -1.008534 -1.125952 0.509542 0.851126 0.625987 -0.416015 -0.601130 -0.773309 -0.359377 -0.306973 -0.575622 0.626073 0.674319 1.241433 -0.723347 -0.293789 -0.234674 0.149075 0.139839 0.147715 0.185386 0.201580 0.153563 0.151912 0.151304 0.180253 0.174160 0.135425 0.297670 0.143331 0.164819 0.166469 0.166442 0.165640 0.143605 -0.00000 0.5744 -1.8764 0.4325 2.0094 -87.8816 -110.8773 -108.6166 3.0972 -1.5082 -0.9407 14.5769 -8.4188 -6.1581 3.0972 -1.5082 -0.9407 -106.3726 -6.6436 -0.1877 2.6103 -25.7995 -7.4040 20.5671 -0.9371 2.3138 -4.3916 -6032.5480 -1728.4998 -619.6753 -89.9889 -55.2750 44.0173 -4.9754 -10.7574 -7.7901 -1211.6026 -1157.0013 -389.8406 6.2626 6.4923 -13.4767 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HASSIO APULGAR 2023-02-06T00:00:00.000 0 Single Point ferimzone_Z CONF10 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-801.7608953 RMSD=3.775e-09 Dipole=-0.1566608,-0.7326343,-0.2524118 Quadrupole=10.9863751,-6.5011995,-4.4851756,-1.5827377,1.3158847,0.2589316 PG=C01 [X(C15H18N4)] 0 -0.418679517 1.4538486512 0.2413873433 0 0.1920140284 0.2364595775 0.2273160058 0 1.9521221007 -1.1965171918 0.4251069498 0 2.3224932974 1.1707470098 0.4930481725 0 -2.5409143518 0.2902829812 -0.2044545965 0 -2.5233958128 -0.3432161459 -1.463335796 0 -1.6900045665 1.4940127997 0.0538916785 0 -3.3654157347 -0.1948233359 0.8168311591 0 -3.3432615381 -1.4613008467 -1.6530878606 0 -1.647186089 0.1684485394 -2.5790741821 0 -4.1695997895 -1.3136367983 0.6104761827 0 -4.1571504308 -1.9473148857 -0.630804413 0 -2.3723265338 2.8287066409 0.0963398984 0 3.2641800322 -1.4085519897 0.5722720775 0 3.6381348488 0.950403253 0.644047609 0 1.5472154302 0.0866523483 0.393058117 0 4.159637422 -0.3418368276 0.6883863345 0 3.7209964668 -2.8373013979 0.6062171184 0 4.5118578532 2.1645914199 0.7591668666 0 -3.3694855574 0.3059121889 1.7794068112 0 -3.3437292087 -1.955403191 -2.6194910399 0 -1.8631539955 -0.3504460661 -3.5148870932 0 -1.7935552116 1.2405072794 -2.7414619333 0 -0.5869442362 0.0211876574 -2.3495792307 0 -4.8001618399 -1.6844485022 1.4109853571 0 -4.7811865918 -2.8172153037 -0.8055029359 0 -1.6550940782 3.6289988328 0.2869281932 0 -2.8862435045 3.0227511074 -0.851892365 0 -3.1387939604 2.8400886493 0.8792237428 0 5.2211127105 -0.5141108777 0.8088154721 0 -0.3540369296 -0.6188683977 0.1754754261 0 4.8002085716 -2.9126323538 0.7475403711 0 3.2193072456 -3.3726670065 1.4179602779 0 3.4513314144 -3.3389522237 -0.3282970037 0 4.4071732254 2.7864007801 -0.1353147563 0 4.1973629349 2.7723421451 1.6131216234 0 5.5624746033 1.8974947787 0.8828872276