Gaussian 16 GINC-CIBELES19 PAULAPLA Optimization myclobutanil CONF25 water EM64L-G16RevC.01 27-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 37 37 76 76 550 (5D, 7F) 6-311+G(d,p) 105 105 C1[X(C15H17ClN4)] C1[X(C15H17ClN4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 271.64029999999985 0 1 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2588673/Gau-24283.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2588673/" chk=/home/paulapla/almacen/ADAMA/censo_results/myclobutanil/water/CONF25/opt-b3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization myclobutanil CONF25 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 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 34.9688527 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 3 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 -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 2 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 13 13 14 14 15 15 15 16 16 17 17 18 20 19 3 8 18 20 18 20 12 7 8 10 12 9 21 22 23 24 11 25 26 13 14 15 27 28 16 29 17 30 31 32 33 19 34 19 35 36 37 1.7306 1.3377 1.4398 1.3352 1.3066 1.3096 1.3466 1.1515 1.5449 1.5516 1.5233 1.4636 1.5229 1.0916 1.0921 1.0876 1.0889 1.5258 1.0942 1.0935 1.3886 1.3935 1.5221 1.0939 1.0924 1.3882 1.0821 1.3837 1.0826 1.0906 1.0919 1.0909 1.383 1.0811 1.3865 1.0811 1.0788 1.0787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 3 3 8 2 18 7 7 7 8 8 10 6 6 6 9 9 21 2 2 2 6 6 23 7 7 7 11 11 25 6 6 13 9 9 9 15 15 27 10 10 16 10 10 17 11 11 11 31 31 32 13 13 19 14 14 19 2 2 4 1 1 16 3 3 4 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 8 18 18 20 20 8 10 12 10 12 12 9 21 22 21 22 22 6 23 24 23 24 24 11 25 26 25 26 26 13 14 14 15 27 28 27 28 28 16 29 29 17 30 30 31 32 33 32 33 33 19 34 34 19 35 35 4 36 36 16 17 17 4 37 37 121.8803 109.6306 128.3461 102.3018 102.0275 112.1302 111.5804 107.6055 107.4353 107.2523 110.7763 113.727 107.6683 108.8554 110.83 109.1931 106.2821 113.9967 107.7694 108.5065 109.0249 109.6783 107.6673 112.623 109.6263 110.1477 108.6874 109.2151 106.3349 122.9463 118.494 118.5584 113.8368 109.3895 108.3644 109.6962 109.1161 106.1444 120.9999 121.0814 117.9183 121.1326 120.8871 117.9786 111.0451 111.1777 112.3093 107.4793 107.0464 107.5427 119.2974 119.8462 120.8562 119.1789 119.9475 120.8731 110.5271 123.0879 126.3661 119.676 119.4921 120.8318 115.512 121.3981 123.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A66 A67 5 5 12 12 6 6 4 4 -1 -2 177.4015 estimate D2E/DX2|estimate D2E/DX2 180.6902 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 8 18 3 3 3 18 18 18 3 3 8 8 2 2 20 20 18 18 8 8 8 10 10 10 12 12 12 7 7 7 10 10 10 12 12 12 7 7 8 8 12 12 6 6 6 21 21 21 22 22 22 7 7 7 25 25 25 26 26 26 6 6 14 14 6 6 13 13 9 9 9 27 27 27 28 28 28 10 10 29 29 10 10 30 30 13 13 34 34 14 14 35 35 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 3 3 8 8 8 8 8 8 18 18 18 18 20 20 18 18 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 6 23 24 6 23 24 4 36 4 36 4 37 2 36 3 37 9 21 22 9 21 22 9 21 22 2 23 24 2 23 24 2 23 24 13 14 13 14 13 14 11 25 26 11 25 26 11 25 26 15 27 28 15 27 28 15 27 28 16 29 16 29 17 30 17 30 31 32 33 31 32 33 31 32 33 19 34 19 34 19 35 19 35 1 17 1 17 1 16 1 16 176.2574 0.2646 -89.5613 31.5939 147.9112 85.6244 -153.2204 -36.903 -0.3398 -178.8471 -176.0005 5.4922 -0.1148 179.4658 0.2469 178.6938 -0.0794 -179.6521 176.5365 53.3296 -61.4868 55.9597 -67.2472 177.9364 -65.7568 171.0363 56.2199 55.6533 -64.8015 177.5368 178.6026 58.1478 -59.5139 -62.2637 177.2815 59.6198 -125.0918 55.3332 111.6209 -67.9541 -5.2277 175.1974 175.0153 53.8753 -62.7976 -63.5222 175.3378 58.6649 53.2258 -67.9142 175.4129 63.7846 -59.3163 -174.6209 -174.5412 62.3579 -52.9467 -58.9271 177.972 62.6673 -179.9072 0.316 -0.3325 179.8907 179.8636 -0.6272 0.2697 179.7789 175.3936 55.7761 -64.7791 -61.673 178.7095 58.1543 54.2171 -65.4003 174.0444 0.1417 -179.7056 179.9253 0.0781 -0.0166 179.7172 -179.5397 0.1942 -179.7596 0.1205 0.0861 179.9662 179.6984 -0.1819 -0.033 -179.9133 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 570 A 550 A 873 570 1615.0463722795 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= 550 RedAO= T EigKep= 1.03D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 6.16D-07 NBFU= 548 Berny optimization. local minimum Step number 14 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00171 0.00364 0.00431 0.00472 0.00537 0.00619 0.01215 0.01660 0.01764 0.02219 0.02241 0.02262 0.02269 0.02279 0.02288 0.02290 0.02303 0.02649 0.02657 0.03474 0.03530 0.03651 0.03834 0.04364 0.04840 0.04874 0.04890 0.05270 0.05501 0.05504 0.05606 0.06732 0.07686 0.07862 0.08410 0.08494 0.08585 0.08623 0.09281 0.09932 0.12264 0.12392 0.12457 0.13073 0.15517 0.15732 0.15980 0.15990 0.16000 0.16003 0.16006 0.16029 0.16081 0.17833 0.19753 0.20950 0.21927 0.22005 0.22117 0.22598 0.22878 0.23521 0.23704 0.24651 0.25002 0.26173 0.27993 0.28090 0.28639 0.29893 0.30162 0.30265 0.32697 0.33444 0.34336 0.34388 0.34501 0.34563 0.34573 0.34618 0.34720 0.34754 0.34896 0.35098 0.35203 0.35697 0.35792 0.35864 0.35933 0.36139 0.36280 0.36465 0.40510 0.43319 0.43599 0.46990 0.47557 0.48191 0.49020 0.50406 0.51519 0.53073 0.59121 0.62599 1.33168 -4.70218043e-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 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 3.33837 2.57716 2.74931 2.54229 2.49520 2.50585 2.57565 2.18213 2.94418 2.95986 2.90433 2.77622 2.89305 2.06209 2.06466 2.05533 2.05864 2.90060 2.07072 2.06987 2.63729 2.64579 2.89464 2.07240 2.06986 2.63551 2.04670 2.62874 2.04633 2.06734 2.06983 2.06664 2.62306 2.04544 2.62903 2.04548 2.03752 2.03862 2.13194 1.90979 2.23955 1.79088 1.79167 1.94466 1.95289 1.88014 1.87405 1.87703 1.93415 1.99164 1.86712 1.88969 1.93436 1.91200 1.86405 1.99587 1.87651 1.88311 1.89636 1.90929 1.90073 1.97066 1.90654 1.91419 1.90151 1.90650 1.86120 2.13737 2.07456 2.07126 1.98856 1.90628 1.89069 1.91349 1.90317 1.85697 2.11293 2.10553 2.06471 2.11229 2.10450 2.06637 1.93681 1.93406 1.95296 1.88155 1.87559 1.87992 2.07559 2.10006 2.10753 2.07602 2.10132 2.10584 1.92717 2.14260 2.21333 2.08333 2.08159 2.11826 2.00524 2.12453 2.15338 3.09748 3.16148 3.08623 0.00573 -1.56558 0.54160 2.58916 1.50256 -2.67345 -0.62589 -0.00699 -3.13495 -3.08265 0.07258 -0.00279 3.13080 0.00489 3.13216 -0.00121 -3.13465 3.08560 0.93960 -1.06363 0.98732 -1.15869 3.12126 -1.14273 2.99445 0.99121 1.00258 -1.09356 3.11663 -3.13647 1.05058 -1.02242 -1.05414 3.13291 1.05991 -2.18618 0.95870 1.95796 -1.18035 -0.08738 3.05750 3.08281 0.96416 -1.06987 -1.09138 3.07316 1.03912 0.96114 -1.15751 3.09164 1.13391 -1.01222 -3.02798 -3.02779 1.10927 -0.90650 -1.00091 3.13615 1.12038 3.14017 0.00354 -0.00470 -3.14133 3.14120 -0.00639 0.00277 3.13836 3.06386 0.97406 -1.12444 -1.07713 3.11625 1.01775 0.94950 -1.14030 3.04438 0.00271 -3.13729 3.13945 -0.00054 0.00109 3.13879 -3.13462 0.00307 -3.13994 0.00131 0.00005 3.14130 3.13807 -0.00318 0.00038 -3.14087 0.00000 0.00000 0.00001 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 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 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-0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 0.00003 0.00002 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 3.33837 2.57716 2.74932 2.54229 2.49520 2.50584 2.57564 2.18213 2.94417 2.95986 2.90432 2.77622 2.89305 2.06210 2.06466 2.05533 2.05864 2.90059 2.07072 2.06987 2.63729 2.64579 2.89465 2.07240 2.06986 2.63551 2.04670 2.62874 2.04633 2.06734 2.06983 2.06664 2.62306 2.04544 2.62903 2.04548 2.03752 2.03863 2.13195 1.90980 2.23954 1.79087 1.79167 1.94464 1.95288 1.88016 1.87404 1.87708 1.93414 1.99163 1.86712 1.88969 1.93435 1.91202 1.86405 1.99589 1.87649 1.88312 1.89633 1.90931 1.90074 1.97065 1.90655 1.91418 1.90152 1.90650 1.86121 2.13737 2.07455 2.07126 1.98855 1.90628 1.89069 1.91348 1.90318 1.85698 2.11293 2.10553 2.06472 2.11229 2.10450 2.06637 1.93681 1.93406 1.95296 1.88155 1.87559 1.87992 2.07559 2.10006 2.10753 2.07602 2.10132 2.10584 1.92716 2.14260 2.21333 2.08333 2.08159 2.11826 2.00525 2.12452 2.15338 3.09745 3.16147 3.08621 0.00567 -1.56550 0.54163 2.58920 1.50268 -2.67337 -0.62581 -0.00690 -3.13492 -3.08261 0.07256 -0.00277 3.13082 0.00482 3.13215 -0.00118 -3.13463 3.08546 0.93948 -1.06376 0.98721 -1.15877 3.12117 -1.14283 2.99437 0.99113 1.00227 -1.09382 3.11635 -3.13682 1.05028 -1.02273 -1.05448 3.13261 1.05960 -2.18616 0.95872 1.95803 -1.18029 -0.08735 3.05752 3.08283 0.96418 -1.06986 -1.09138 3.07315 1.03911 0.96115 -1.15750 3.09164 1.13387 -1.01225 -3.02802 -3.02782 1.10925 -0.90652 -1.00093 3.13614 1.12037 3.14017 0.00354 -0.00470 -3.14133 3.14121 -0.00638 0.00277 3.13836 3.06389 0.97408 -1.12441 -1.07712 3.11626 1.01777 0.94952 -1.14028 3.04441 0.00271 -3.13729 3.13945 -0.00054 0.00110 3.13879 -3.13463 0.00307 -3.13994 0.00131 0.00005 3.14130 3.13806 -0.00318 0.00038 -3.14087 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.001139 0.000278 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.643426e-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 2 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 13 13 14 14 15 15 15 16 16 17 17 18 20 19 3 8 18 20 18 20 12 7 8 10 12 9 21 22 23 24 11 25 26 13 14 15 27 28 16 29 17 30 31 32 33 19 34 19 35 36 37 1.7666 1.3638 1.4549 1.3453 1.3204 1.326 1.363 1.1547 1.558 1.5663 1.5369 1.4691 1.5309 1.0912 1.0926 1.0876 1.0894 1.5349 1.0958 1.0953 1.3956 1.4001 1.5318 1.0967 1.0953 1.3947 1.0831 1.3911 1.0829 1.094 1.0953 1.0936 1.3881 1.0824 1.3912 1.0824 1.0782 1.0788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 3 3 8 2 18 7 7 7 8 8 10 6 6 6 9 9 21 2 2 2 6 6 23 7 7 7 11 11 25 6 6 13 9 9 9 15 15 27 10 10 16 10 10 17 11 11 11 31 31 32 13 13 19 14 14 19 2 2 4 1 1 16 3 3 4 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 8 18 18 20 20 8 10 12 10 12 12 9 21 22 21 22 22 6 23 24 23 24 24 11 25 26 25 26 26 13 14 14 15 27 28 27 28 28 16 29 29 17 30 30 31 32 33 32 33 33 19 34 34 19 35 35 4 36 36 16 17 17 4 37 37 122.1514 109.4231 128.3167 102.61 102.6549 111.4211 111.8923 107.7242 107.3752 107.5461 110.8186 114.1126 106.9783 108.2713 110.8304 109.5496 106.802 114.3551 107.5163 107.8941 108.6533 109.3945 108.9038 112.9105 109.2365 109.6751 108.9487 109.2344 106.6389 122.4621 118.8634 118.6743 113.9358 109.2218 108.3285 109.6346 109.0435 106.3968 121.0623 120.6377 118.2994 121.0256 120.5791 118.3945 110.9708 110.8133 111.8966 107.8046 107.4633 107.7114 118.9228 120.3244 120.7527 118.9471 120.3966 120.656 110.4187 122.7619 126.8142 119.3661 119.2664 121.3674 114.8919 121.7267 123.3797 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A66 5 12 6 4 -1 177.4723 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 8 18 3 3 3 18 18 18 3 3 8 8 2 2 20 20 18 18 8 8 8 10 10 10 12 12 12 7 7 7 10 10 10 12 12 12 7 7 8 8 12 12 6 6 6 21 21 21 22 22 22 7 7 7 25 25 25 26 26 26 6 6 14 14 6 6 13 13 9 9 9 27 27 27 28 28 28 10 10 29 29 10 10 30 30 13 13 34 34 14 14 35 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 3 3 8 8 8 8 8 8 18 18 18 18 20 20 18 18 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 20 20 6 23 24 6 23 24 4 36 4 36 4 37 2 36 3 37 9 21 22 9 21 22 9 21 22 2 23 24 2 23 24 2 23 24 13 14 13 14 13 14 11 25 26 11 25 26 11 25 26 15 27 28 15 27 28 15 27 28 16 29 16 29 17 30 17 30 31 32 33 31 32 33 31 32 33 19 34 19 34 19 35 19 35 1 17 1 17 1 16 1 176.8278 0.3284 -89.7009 31.0313 148.3478 86.0902 -153.1776 -35.861 -0.4006 -179.6195 -176.6228 4.1583 -0.16 179.3814 0.2802 179.4598 -0.0692 -179.6021 176.7921 53.8353 -60.9418 56.569 -66.3878 178.8351 -65.4737 171.5694 56.7924 57.4436 -62.6561 178.5699 -179.7064 60.1939 -58.5801 -60.398 179.5023 60.7284 -125.2587 54.9297 112.1827 -67.6289 -5.0064 175.182 176.632 55.2424 -61.2991 -62.5314 176.079 59.5374 55.069 -66.3206 177.1379 64.9681 -57.9958 -173.4907 -173.4796 63.5566 -51.9384 -57.3481 179.688 64.1931 179.9186 0.2029 -0.2694 -179.9852 179.9777 -0.3662 0.1589 179.815 175.5464 55.8095 -64.4257 -61.7152 178.5478 58.3126 54.4023 -65.3347 174.4302 0.1552 -179.7532 179.8774 -0.031 0.0627 179.8396 -179.6008 0.1761 -179.9054 0.075 0.0026 179.983 179.7981 -0.1823 0.0218 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0414527136 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.081605 0.000000 8.818439 1.337728 0.000000 10.179326 2.173544 2.244128 0.000000 7.475889 3.625461 4.656292 4.431293 0.000000 6.033166 2.509475 3.314885 4.384600 2.614390 0.000000 6.734106 3.007930 3.214267 4.601998 3.406686 1.544914 0.000000 6.648942 1.439818 2.428395 3.573013 3.398646 1.551564 2.569065 0.000000 6.610435 4.458179 4.677354 5.871689 3.745889 2.568921 1.522894 3.940719 0.000000 4.510775 3.793542 4.598074 5.803670 3.483037 1.523304 2.537397 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4.387451 3.185315 5.175925 5.313072 4.304124 0.000000 8.819720 6.746446 6.245060 7.896009 7.101754 5.640258 4.142790 6.534886 3.514499 6.054924 2.177760 6.375307 7.038987 5.839666 1.093990 7.733871 6.651485 7.701924 7.545784 7.015949 3.860802 4.292435 6.344600 7.546812 4.314293 3.775619 2.522468 2.466941 7.484629 5.322504 0.000000 7.079060 6.305462 6.070260 7.866188 6.528678 4.736462 3.484029 5.728721 2.805812 4.757711 2.176775 5.661396 5.691976 4.349395 1.095309 6.202844 4.989096 7.392745 5.878345 7.080052 3.084947 4.072077 5.454478 6.636983 3.774018 2.582304 3.077523 2.535033 6.297246 3.936125 1.768983 0.000000 8.005854 5.213794 4.685721 6.553855 6.195473 4.332984 2.881315 4.980550 2.886958 4.843198 2.189020 5.307050 6.027239 4.553875 1.093620 6.815046 5.542681 6.294841 6.589741 5.609775 2.304256 3.087243 4.675691 6.019195 3.890378 3.215316 2.514536 3.077219 6.551376 3.870644 1.763772 1.767635 0.000000 2.873213 6.900175 7.950011 8.739356 5.249815 4.724174 5.754468 5.576018 5.606940 3.408538 7.012012 4.823379 2.154298 3.869608 7.590321 1.082400 3.404734 7.470030 2.152858 8.928410 6.108393 6.663733 5.853906 5.237335 5.477447 4.899834 7.753019 7.168500 2.454688 4.952280 8.600402 7.088356 7.784846 0.000000 2.872274 6.425969 6.875674 8.615709 6.907461 4.681409 5.040860 5.067955 5.270051 3.410160 6.212820 5.871925 3.869336 2.151847 5.862290 3.403610 1.082419 7.586697 2.154711 8.169216 4.552771 6.074327 4.502594 5.239381 5.952944 4.442831 7.084263 6.696847 4.952183 2.453778 6.809163 5.114511 5.721126 4.298518 0.000000 8.912615 2.131275 3.237889 2.152761 3.106906 3.580332 4.485709 2.841503 5.653101 4.747463 6.720792 3.077444 5.225635 5.743423 7.505352 6.505202 6.927549 1.078207 7.240189 3.156829 5.045282 4.100034 3.782312 2.644909 5.459927 6.255150 6.443508 7.519291 4.864992 5.815230 8.388348 7.960012 7.033903 7.080184 7.760427 0.000000 11.036008 3.135535 2.098905 2.153935 5.967927 5.275936 4.943579 4.486032 6.210106 6.685889 6.414113 5.551850 7.791956 7.086490 6.645629 9.054250 8.446365 3.140950 9.324908 1.078793 4.954400 4.065445 4.660185 5.167771 6.491774 7.068993 5.768482 7.411714 7.820276 6.506614 7.148157 7.436831 5.831086 9.924580 8.925832 4.169636 0.000000 C15H17ClN4 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 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4635609 0.1691103 0.1466855 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= 564 563 564 564 564 MxSgAt= 37 MxSgA2= 37. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1599.7751392310 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 -0.0409236830 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1600.9567283030 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 -0.0411945192 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1599.6918746193 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 -0.0411942155 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1600.7617811024 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 -0.0410922210 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1601.2424000166 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 -0.0410990589 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1600.9881789805 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 -0.0410958713 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1601.3556748810 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 -0.0410858688 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1601.3504343407 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 -0.0411191806 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1601.2138157977 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 -0.0411029302 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1601.1857026288 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 -0.0411029389 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1601.1953891544 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 -0.0411032215 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1601.2085068203 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 -0.0411037755 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1601.1916369938 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 -0.0411024296 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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= 550 RedAO= T EigKep= 1.10D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 6.61D-07 NBFU= 548 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= 565 564 564 565 565 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1260.80987525396 -1261.00997629414 -0.200101040175 -1261.26045413066 -0.250477836524 -1261.28388284632 -0.023428715661 -1261.30577624032 -0.021893394000 -1261.30658375739 -0.000807517071 -1261.30669786225 -0.000114104861 -1261.30670448811 -0.000006625858 -1261.30670505156 -0.000000563448 -1261.30670515289 -0.000000101328 -1261.30670515702 -0.000000004137 -1261.30670515774 -0.000000000715 -1261.30670515775 -0.000000000006 -1261.30670515777 -0.000000000026 -1261.30670515775 0.000000000021 -1261.30670516 15 1.257229479098e+03 -6.182967864056e+03 2.049418962740e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830489951 LenY= 2830164481 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. -1.35629455e+00 3.54616242e-01 -1.33523904e+00 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 17 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 -0.005654044 0.014644658 0.000882738 -0.006770545 0.006747416 0.006417490 0.005570703 0.006620591 -0.016054009 0.002408427 -0.015081411 0.003440132 0.001455549 -0.003144093 0.006317221 0.000367543 -0.000365702 0.002683987 0.002581749 -0.002063287 -0.004095938 -0.007269336 0.005163270 -0.001978393 0.001220411 0.001571830 0.002401746 -0.000693314 0.000303068 -0.000488510 0.002412990 -0.000207487 0.001199667 -0.000500323 0.001477325 -0.001697427 0.000236045 -0.001882790 0.004506133 0.000878262 -0.000876438 -0.005290018 0.000972636 0.000650952 -0.003916450 -0.000806090 0.001216821 0.005030737 -0.000382203 0.001953748 -0.004379770 -0.008200880 0.002274944 0.014401746 0.002914448 -0.007343280 -0.000564716 0.008340117 -0.012172767 -0.010706777 -0.000579631 0.000194018 0.000507503 -0.000410650 -0.000842850 0.000434810 0.001085342 -0.000035734 -0.000655444 -0.000020386 -0.000477777 0.001311570 -0.000472587 -0.000600099 0.001191477 -0.000794457 0.000972063 -0.000406737 0.000308387 -0.001953477 0.000001410 0.001469513 0.001224350 0.000914613 0.000480635 -0.001119659 0.000185612 0.000166032 -0.000777168 -0.000000514 0.002369230 -0.000063453 -0.000844023 -0.001012581 0.002181474 0.000285916 -0.001370280 -0.001268639 -0.000592522 -0.000445524 0.000977282 0.000707880 -0.000432594 0.001156316 -0.000557451 0.000379477 0.001243180 -0.000267731 0.000197932 -0.000297196 -0.000325960 0.016054009 0.004231849 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1261.30961032664 -1261.30961269704 -0.000002370397 -1261.30961269665 0.000000000390 -1261.30961272186 -0.000000025205 -1261.30961272316 -0.000000001301 -1261.30961272370 -0.000000000538 -1261.30961272357 0.000000000121 -1261.30961272361 -0.000000000031 -1261.30961272 8 1.256651216747e+03 -6.154836979637e+03 2.035717092761e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830489951 LenY= 2830164481 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) PT49909.700S Tue Jul 27 12:36:25 2021 -1.30834074e+00 3.94095164e-01 -1.35640432e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1261.3096127 8.395E-9 3.968E-6 11.9676561,-17.7889781,5.821322,4.8421567,-3.4757093,2.9424328 C01 [X(C15H17Cl1N4)] -0.4626759 1.4481972 -1.1813362 -0.000002645 0.000001177 -0.000002268 0.000014034 -0.000004299 0.000002214 -0.000002226 -0.000004144 -0.000002890 0.000008707 0.000009621 0.000008504 0.000005554 0.000002090 0.000002839 -0.000000231 0.000000087 0.000003279 0.000000821 -0.000002895 -0.000002784 -0.000002021 0.000002977 0.000007342 0.000000086 0.000003328 -0.000001829 0.000002871 -0.000001136 -0.000000674 -0.000000520 0.000001003 -0.000003624 0.000001620 0.000009356 0.000006546 0.000002042 0.000000804 0.000000657 -0.000000662 -0.000003520 -0.000001593 -0.000003290 0.000000607 -0.000006970 0.000001621 -0.000001228 0.000001339 -0.000002578 -0.000002030 -0.000003064 -0.000007494 -0.000010729 -0.000001327 -0.000001356 0.000000443 -0.000001734 -0.000003412 -0.000001101 0.000012219 -0.000003292 0.000000576 -0.000001508 -0.000001441 -0.000001126 0.000000452 -0.000000019 -0.000001847 0.000002445 0.000003318 -0.000003047 0.000006198 0.000002557 0.000003071 -0.000003543 -0.000001832 0.000002055 -0.000004400 -0.000000078 0.000001560 -0.000004140 -0.000001028 0.000002852 -0.000006135 0.000003437 0.000001522 0.000001540 -0.000002783 -0.000002493 -0.000000546 -0.000003570 -0.000000107 -0.000006230 -0.000003685 -0.000000173 -0.000006049 -0.000004195 -0.000001410 -0.000003427 0.000001510 0.000001970 -0.000000666 -0.000004193 -0.000002706 -0.000001531 0.000003204 0.000000565 0.000006733 0.000001168 -0.000001672 0.000004625 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES19 PAULAPLA Optimization myclobutanil CONF25 water EM64L-G16RevC.01 105 C1[X(C15H17ClN4)] 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 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization myclobutanil CONF25 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 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 34.9688527 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 3 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 14.2400000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/myclobutanil/water/CONF25/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 2 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 13 13 14 14 15 15 15 16 16 17 17 18 20 19 3 8 18 20 18 20 12 7 8 10 12 9 21 22 23 24 11 25 26 13 14 15 27 28 16 29 17 30 31 32 33 19 34 19 35 36 37 1.7666 1.3638 1.4549 1.3453 1.3204 1.326 1.363 1.1547 1.558 1.5663 1.5369 1.4691 1.5309 1.0912 1.0926 1.0876 1.0894 1.5349 1.0958 1.0953 1.3956 1.4001 1.5318 1.0967 1.0953 1.3947 1.0831 1.3911 1.0829 1.094 1.0953 1.0936 1.3881 1.0824 1.3912 1.0824 1.0782 1.0788 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 3 3 8 2 18 7 7 7 8 8 10 6 6 6 9 9 21 2 2 2 6 6 23 7 7 7 11 11 25 6 6 13 9 9 9 15 15 27 10 10 16 10 10 17 11 11 11 31 31 32 13 13 19 14 14 19 2 2 4 1 1 16 3 3 4 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 8 18 18 20 20 8 10 12 10 12 12 9 21 22 21 22 22 6 23 24 23 24 24 11 25 26 25 26 26 13 14 14 15 27 28 27 28 28 16 29 29 17 30 30 31 32 33 32 33 33 19 34 34 19 35 35 4 36 36 16 17 17 4 37 37 122.1514 109.4231 128.3167 102.61 102.6549 111.4211 111.8923 107.7242 107.3752 107.5461 110.8186 114.1126 106.9783 108.2713 110.8304 109.5496 106.802 114.3551 107.5163 107.8941 108.6533 109.3945 108.9038 112.9105 109.2365 109.6751 108.9487 109.2344 106.6389 122.4621 118.8634 118.6743 113.9358 109.2218 108.3285 109.6346 109.0435 106.3968 121.0623 120.6377 118.2994 121.0256 120.5791 118.3945 110.9708 110.8133 111.8966 107.8046 107.4633 107.7114 118.9228 120.3244 120.7527 118.9471 120.3966 120.656 110.4187 122.7619 126.8142 119.3661 119.2664 121.3674 114.8919 121.7267 123.3797 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A66 A67 5 5 12 12 6 6 4 4 -1 -2 177.4723 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.1394 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 8 18 3 3 3 18 18 18 3 3 8 8 2 2 20 20 18 18 8 8 8 10 10 10 12 12 12 7 7 7 10 10 10 12 12 12 7 7 8 8 12 12 6 6 6 21 21 21 22 22 22 7 7 7 25 25 25 26 26 26 6 6 14 14 6 6 13 13 9 9 9 27 27 27 28 28 28 10 10 29 29 10 10 30 30 13 13 34 34 14 14 35 35 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 3 3 8 8 8 8 8 8 18 18 18 18 20 20 18 18 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 6 23 24 6 23 24 4 36 4 36 4 37 2 36 3 37 9 21 22 9 21 22 9 21 22 2 23 24 2 23 24 2 23 24 13 14 13 14 13 14 11 25 26 11 25 26 11 25 26 15 27 28 15 27 28 15 27 28 16 29 16 29 17 30 17 30 31 32 33 31 32 33 31 32 33 19 34 19 34 19 35 19 35 1 17 1 17 1 16 1 16 176.8278 0.3284 -89.7009 31.0313 148.3478 86.0902 -153.1776 -35.861 -0.4006 -179.6195 -176.6228 4.1583 -0.16 179.3814 0.2802 179.4598 -0.0692 -179.6021 176.7921 53.8353 -60.9418 56.569 -66.3878 178.8351 -65.4737 171.5694 56.7924 57.4436 -62.6561 178.5699 -179.7064 60.1939 -58.5801 -60.398 179.5023 60.7284 -125.2587 54.9297 112.1827 -67.6289 -5.0064 175.182 176.632 55.2424 -61.2991 -62.5314 176.079 59.5374 55.069 -66.3206 177.1379 64.9681 -57.9958 -173.4907 -173.4796 63.5566 -51.9384 -57.3481 179.688 64.1931 179.9186 0.2029 -0.2694 -179.9852 179.9777 -0.3662 0.1589 179.815 175.5464 55.8095 -64.4257 -61.7152 178.5478 58.3126 54.4023 -65.3347 174.4302 0.1552 -179.7532 179.8774 -0.031 0.0627 179.8396 -179.6008 0.1761 -179.9054 0.075 0.0026 179.983 179.7981 -0.1823 0.0218 -179.9586 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00184 0.00238 0.00305 0.00365 0.00434 0.00519 0.00669 0.00797 0.01581 0.01734 0.01768 0.02156 0.02266 0.02409 0.02589 0.02672 0.02883 0.02936 0.03465 0.03747 0.03774 0.03816 0.03890 0.04011 0.04141 0.04268 0.04506 0.04616 0.05102 0.05720 0.05871 0.06472 0.06715 0.07104 0.07234 0.07299 0.07608 0.08563 0.08759 0.08937 0.10289 0.11073 0.11184 0.11321 0.11775 0.11969 0.12000 0.12217 0.12617 0.13054 0.13388 0.14015 0.15204 0.15772 0.17597 0.17980 0.18497 0.19668 0.19960 0.20363 0.20908 0.21842 0.22370 0.22600 0.23289 0.24827 0.25238 0.25703 0.26670 0.27868 0.28507 0.29171 0.30103 0.31843 0.32168 0.32358 0.32502 0.32828 0.32890 0.33079 0.33196 0.33777 0.34003 0.34105 0.34335 0.34442 0.34599 0.35189 0.36100 0.36243 0.36362 0.36622 0.37123 0.37516 0.38106 0.39891 0.41688 0.41765 0.43059 0.46443 0.47055 0.48887 0.50479 0.54953 1.20657 Angle between quadratic step and forces= 68.32 degrees. 1 2 0.00024314 0.00000003 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 3.33837 2.57716 2.74931 2.54229 2.49520 2.50585 2.57565 2.18213 2.94418 2.95986 2.90433 2.77622 2.89305 2.06209 2.06466 2.05533 2.05864 2.90060 2.07072 2.06987 2.63729 2.64579 2.89464 2.07240 2.06986 2.63551 2.04670 2.62874 2.04633 2.06734 2.06983 2.06664 2.62306 2.04544 2.62903 2.04548 2.03752 2.03862 2.13194 1.90979 2.23955 1.79088 1.79167 1.94466 1.95289 1.88014 1.87405 1.87703 1.93415 1.99164 1.86712 1.88969 1.93436 1.91200 1.86405 1.99587 1.87651 1.88311 1.89636 1.90929 1.90073 1.97066 1.90654 1.91419 1.90151 1.90650 1.86120 2.13737 2.07456 2.07126 1.98856 1.90628 1.89069 1.91349 1.90317 1.85697 2.11293 2.10553 2.06471 2.11229 2.10450 2.06637 1.93681 1.93406 1.95296 1.88155 1.87559 1.87992 2.07559 2.10006 2.10753 2.07602 2.10132 2.10584 1.92717 2.14260 2.21333 2.08333 2.08159 2.11826 2.00524 2.12453 2.15338 3.09748 3.16148 3.08623 0.00573 -1.56558 0.54160 2.58916 1.50256 -2.67345 -0.62589 -0.00699 -3.13495 -3.08265 0.07258 -0.00279 3.13080 0.00489 3.13216 -0.00121 -3.13465 3.08560 0.93960 -1.06363 0.98732 -1.15869 3.12126 -1.14273 2.99445 0.99121 1.00258 -1.09356 3.11663 -3.13647 1.05058 -1.02242 -1.05414 3.13291 1.05991 -2.18618 0.95870 1.95796 -1.18035 -0.08738 3.05750 3.08281 0.96416 -1.06987 -1.09138 3.07316 1.03912 0.96114 -1.15751 3.09164 1.13391 -1.01222 -3.02798 -3.02779 1.10927 -0.90650 -1.00091 3.13615 1.12038 3.14017 0.00354 -0.00470 -3.14133 3.14120 -0.00639 0.00277 3.13836 3.06386 0.97406 -1.12444 -1.07713 3.11625 1.01775 0.94950 -1.14030 3.04438 0.00271 -3.13729 3.13945 -0.00054 0.00109 3.13879 -3.13462 0.00307 -3.13994 0.00131 0.00005 3.14130 3.13807 -0.00318 0.00038 -3.14087 0.00000 0.00000 0.00001 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 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00003 -0.00001 0.00000 -0.00002 -0.00002 0.00002 0.00001 0.00003 -0.00001 -0.00001 -0.00002 -0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00007 0.00013 0.00012 0.00013 0.00022 0.00021 0.00022 0.00010 0.00003 0.00002 -0.00005 0.00002 0.00003 -0.00008 -0.00000 0.00003 0.00003 -0.00012 -0.00010 -0.00010 -0.00010 -0.00008 -0.00008 -0.00009 -0.00006 -0.00007 -0.00028 -0.00026 -0.00028 -0.00031 -0.00030 -0.00032 -0.00030 -0.00029 -0.00031 0.00003 0.00000 0.00006 0.00004 0.00003 0.00001 -0.00002 -0.00002 -0.00002 -0.00005 -0.00005 -0.00005 -0.00002 -0.00002 -0.00003 -0.00004 -0.00003 -0.00003 -0.00003 -0.00002 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00000 -0.00001 0.00004 0.00004 0.00004 0.00003 0.00003 0.00003 0.00004 0.00004 0.00004 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00003 -0.00001 0.00000 -0.00002 -0.00002 0.00002 0.00001 0.00003 -0.00001 -0.00001 -0.00002 -0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00007 0.00013 0.00012 0.00013 0.00022 0.00021 0.00022 0.00010 0.00003 0.00002 -0.00005 0.00002 0.00003 -0.00008 -0.00000 0.00003 0.00003 -0.00012 -0.00010 -0.00010 -0.00010 -0.00008 -0.00008 -0.00009 -0.00006 -0.00007 -0.00028 -0.00026 -0.00028 -0.00031 -0.00030 -0.00032 -0.00030 -0.00029 -0.00031 0.00003 0.00000 0.00006 0.00004 0.00003 0.00001 -0.00002 -0.00002 -0.00002 -0.00005 -0.00005 -0.00005 -0.00002 -0.00002 -0.00003 -0.00004 -0.00003 -0.00003 -0.00003 -0.00002 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00000 -0.00001 0.00004 0.00004 0.00004 0.00003 0.00003 0.00003 0.00004 0.00004 0.00004 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 3.33838 2.57716 2.74932 2.54229 2.49520 2.50584 2.57563 2.18213 2.94418 2.95985 2.90432 2.77622 2.89305 2.06210 2.06466 2.05533 2.05864 2.90060 2.07072 2.06987 2.63729 2.64580 2.89465 2.07240 2.06986 2.63551 2.04671 2.62874 2.04633 2.06734 2.06983 2.06664 2.62306 2.04544 2.62903 2.04548 2.03752 2.03863 2.13197 1.90980 2.23952 1.79087 1.79167 1.94465 1.95287 1.88016 1.87406 1.87706 1.93414 1.99163 1.86711 1.88969 1.93435 1.91202 1.86406 1.99588 1.87651 1.88309 1.89635 1.90930 1.90075 1.97065 1.90654 1.91418 1.90151 1.90650 1.86120 2.13736 2.07455 2.07126 1.98855 1.90628 1.89069 1.91348 1.90317 1.85698 2.11293 2.10553 2.06472 2.11229 2.10451 2.06637 1.93680 1.93406 1.95296 1.88155 1.87559 1.87992 2.07559 2.10006 2.10753 2.07602 2.10132 2.10584 1.92717 2.14259 2.21334 2.08333 2.08159 2.11826 2.00525 2.12452 2.15339 3.09745 3.16148 3.08623 0.00566 -1.56545 0.54171 2.58928 1.50278 -2.67325 -0.62568 -0.00689 -3.13492 -3.08263 0.07252 -0.00277 3.13083 0.00481 3.13216 -0.00118 -3.13462 3.08548 0.93951 -1.06374 0.98721 -1.15876 3.12118 -1.14282 2.99439 0.99115 1.00230 -1.09382 3.11635 -3.13678 1.05028 -1.02273 -1.05445 3.13262 1.05960 -2.18615 0.95871 1.95802 -1.18031 -0.08735 3.05751 3.08279 0.96415 -1.06989 -1.09143 3.07311 1.03907 0.96111 -1.15753 3.09161 1.13387 -1.01225 -3.02802 -3.02782 1.10925 -0.90652 -1.00093 3.13613 1.12036 3.14015 0.00352 -0.00470 -3.14133 3.14123 -0.00638 0.00277 3.13836 3.06390 0.97409 -1.12440 -1.07710 3.11628 1.01778 0.94954 -1.14027 3.04442 0.00271 -3.13729 3.13945 -0.00055 0.00110 3.13879 -3.13461 0.00308 -3.13994 0.00131 0.00005 3.14130 3.13806 -0.00319 0.00038 -3.14087 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.000857 0.000243 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.725091e-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 2 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 13 13 14 14 15 15 15 16 16 17 17 18 20 19 3 8 18 20 18 20 12 7 8 10 12 9 21 22 23 24 11 25 26 13 14 15 27 28 16 29 17 30 31 32 33 19 34 19 35 36 37 1.7666 1.3638 1.4549 1.3453 1.3204 1.326 1.363 1.1547 1.558 1.5663 1.5369 1.4691 1.5309 1.0912 1.0926 1.0876 1.0894 1.5349 1.0958 1.0953 1.3956 1.4001 1.5318 1.0967 1.0953 1.3947 1.0831 1.3911 1.0829 1.094 1.0953 1.0936 1.3881 1.0824 1.3912 1.0824 1.0782 1.0788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 3 3 8 2 18 7 7 7 8 8 10 6 6 6 9 9 21 2 2 2 6 6 23 7 7 7 11 11 25 6 6 13 9 9 9 15 15 27 10 10 16 10 10 17 11 11 11 31 31 32 13 13 19 14 14 19 2 2 4 1 1 16 3 3 4 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 8 18 18 20 20 8 10 12 10 12 12 9 21 22 21 22 22 6 23 24 23 24 24 11 25 26 25 26 26 13 14 14 15 27 28 27 28 28 16 29 29 17 30 30 31 32 33 32 33 33 19 34 34 19 35 35 4 36 36 16 17 17 4 37 37 122.1514 109.4231 128.3167 102.61 102.6549 111.4211 111.8923 107.7242 107.3752 107.5461 110.8186 114.1126 106.9783 108.2713 110.8304 109.5496 106.802 114.3551 107.5163 107.8941 108.6533 109.3945 108.9038 112.9105 109.2365 109.6751 108.9487 109.2344 106.6389 122.4621 118.8634 118.6743 113.9358 109.2218 108.3285 109.6346 109.0435 106.3968 121.0623 120.6377 118.2994 121.0256 120.5791 118.3945 110.9708 110.8133 111.8966 107.8046 107.4633 107.7114 118.9228 120.3244 120.7527 118.9471 120.3966 120.656 110.4187 122.7619 126.8142 119.3661 119.2664 121.3674 114.8919 121.7267 123.3797 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A66 5 12 6 4 -1 177.4723 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 8 18 3 3 3 18 18 18 3 3 8 8 2 2 20 20 18 18 8 8 8 10 10 10 12 12 12 7 7 7 10 10 10 12 12 12 7 7 8 8 12 12 6 6 6 21 21 21 22 22 22 7 7 7 25 25 25 26 26 26 6 6 14 14 6 6 13 13 9 9 9 27 27 27 28 28 28 10 10 29 29 10 10 30 30 13 13 34 34 14 14 35 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 3 3 8 8 8 8 8 8 18 18 18 18 20 20 18 18 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 20 20 6 23 24 6 23 24 4 36 4 36 4 37 2 36 3 37 9 21 22 9 21 22 9 21 22 2 23 24 2 23 24 2 23 24 13 14 13 14 13 14 11 25 26 11 25 26 11 25 26 15 27 28 15 27 28 15 27 28 16 29 16 29 17 30 17 30 31 32 33 31 32 33 31 32 33 19 34 19 34 19 35 19 35 1 17 1 17 1 16 1 176.8278 0.3284 -89.7009 31.0313 148.3478 86.0902 -153.1776 -35.861 -0.4006 -179.6195 -176.6228 4.1583 -0.16 179.3814 0.2802 179.4598 -0.0692 -179.6021 176.7921 53.8353 -60.9418 56.569 -66.3878 178.8351 -65.4737 171.5694 56.7924 57.4436 -62.6561 178.5699 -179.7064 60.1939 -58.5801 -60.398 179.5023 60.7284 -125.2587 54.9297 112.1827 -67.6289 -5.0064 175.182 176.632 55.2424 -61.2991 -62.5314 176.079 59.5374 55.069 -66.3206 177.1379 64.9681 -57.9958 -173.4907 -173.4796 63.5566 -51.9384 -57.3481 179.688 64.1931 179.9186 0.2029 -0.2694 -179.9852 179.9777 -0.3662 0.1589 179.815 175.5464 55.8095 -64.4257 -61.7152 178.5478 58.3126 54.4023 -65.3347 174.4302 0.1552 -179.7532 179.8774 -0.031 0.0627 179.8396 -179.6008 0.1761 -179.9054 0.075 0.0026 179.983 179.7981 -0.1823 0.0218 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1601.1916369938 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 -0.0411024296 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 8.163069 0.000000 8.947371 1.363774 0.000000 10.272260 2.193862 2.261893 0.000000 7.525733 3.639367 4.676188 4.460033 0.000000 6.089030 2.539564 3.367690 4.441502 2.623084 0.000000 6.806168 3.045170 3.261977 4.682933 3.422236 1.557991 0.000000 6.713746 1.454872 2.467439 3.608809 3.424716 1.566290 2.581292 0.000000 6.698963 4.500376 4.723887 5.954781 3.766136 2.592287 1.530938 3.967341 0.000000 4.552702 3.832494 4.670525 5.864244 3.502566 1.536906 2.564186 2.500616 3.064110 0.000000 7.844239 5.412366 5.278174 6.595765 5.018813 3.959844 2.555262 5.135762 1.534930 4.511340 0.000000 6.781235 2.948280 3.967195 4.285689 1.154731 1.469110 2.445249 2.449278 3.034448 2.474938 4.400425 0.000000 4.024612 4.824307 5.836994 6.693736 3.505410 2.571435 3.696065 3.540223 3.832813 1.395595 5.336793 2.817117 0.000000 4.022760 4.445797 5.018716 6.606216 4.855733 2.529783 3.059577 3.086718 3.555671 1.400094 4.750640 3.771530 2.404805 0.000000 7.877724 5.859730 5.491824 7.193082 6.207729 4.594548 3.139034 5.525415 2.571024 4.965098 1.531779 5.407388 5.977675 4.767151 0.000000 2.729936 6.066867 7.039459 8.012828 4.841068 3.853763 4.843462 4.694987 4.813849 2.429255 6.222834 4.210004 1.394654 2.787209 6.696930 0.000000 2.731181 5.764401 6.368401 7.935545 5.897846 3.823012 4.370994 4.356930 4.593354 2.429617 5.723224 4.902594 2.786918 1.391071 5.633366 2.423341 0.000000 9.063740 1.345322 2.211336 1.326038 3.494642 3.399775 4.005145 2.520632 5.303948 4.727897 6.212124 3.223391 5.468769 5.560748 6.865725 6.769517 6.840893 0.000000 1.766589 6.445853 7.247785 8.543210 5.873305 4.322534 5.097683 5.008182 5.118511 2.786117 6.376050 5.059147 2.396719 2.396652 6.530487 1.388061 1.391222 7.349453 0.000000 10.139768 2.095137 1.320405 1.362973 5.023047 4.346879 4.239427 3.497692 5.583365 5.760068 6.022202 4.583745 6.811144 6.258084 6.373913 8.084483 7.617019 2.099518 8.418215 0.000000 6.703194 3.258138 3.197231 5.040756 4.421286 2.147318 1.091213 2.723099 2.173165 2.816311 2.835794 3.367086 4.131241 2.792540 2.842319 5.103404 4.084757 4.437140 5.065777 4.350648 0.000000 7.866035 2.701875 2.690684 3.912061 3.401338 2.165269 1.092569 2.801166 2.157984 3.491008 2.759058 2.637505 4.557630 4.072613 3.450969 5.797776 5.419186 3.479541 6.138423 3.435661 1.753201 0.000000 6.509176 2.062063 2.578075 4.219088 4.438966 2.173922 2.821097 1.087631 4.229172 2.709691 5.262106 3.386241 3.927718 2.759778 5.344060 4.877981 3.986832 3.314990 4.883668 3.803300 2.521235 3.175986 0.000000 6.532415 2.068182 3.282180 3.947660 3.488283 2.184778 3.517743 1.089387 4.765453 2.708079 6.056333 2.689204 3.398038 3.403008 6.512962 4.469576 4.469752 2.701673 4.901608 4.129181 3.729728 3.780981 1.771283 0.000000 6.997085 4.714657 5.119813 5.952409 3.101763 2.794304 2.156366 4.263863 1.095780 3.340022 2.156170 2.668211 3.778735 4.162016 3.496960 4.842466 5.148246 5.271510 5.420564 5.811379 3.068287 2.524164 4.762363 4.920378 0.000000 5.743128 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5.815230 8.388348 7.960012 7.033903 7.080184 7.760427 0.000000 11.036008 3.135535 2.098905 2.153935 5.967927 5.275936 4.943579 4.486032 6.210106 6.685889 6.414113 5.551850 7.791956 7.086490 6.645629 9.054250 8.446365 3.140950 9.324908 1.078793 4.954400 4.065445 4.660185 5.167771 6.491774 7.068993 5.768482 7.411714 7.820276 6.506614 7.148157 7.436831 5.831086 9.924580 8.925832 4.169636 0.000000 C15H17ClN4 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 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4635609 0.1691103 0.1466855 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= 550 RedAO= T EigKep= 1.10D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 6.61D-07 NBFU= 548 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= 564 562 563 564 564 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1261.30961272359 -1261.30961272 1 1.256651215610e+03 -6.154836980965e+03 2.035717095226e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830489951 LenY= 2830164481 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. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11440 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 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= 3.59D-14 1.00D-09 XBig12= 2.43D+02 6.32D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 3.59D-14 1.00D-09 XBig12= 4.03D+01 8.35D-01. 111 vectors produced by pass 2 Test12= 3.59D-14 1.00D-09 XBig12= 4.75D-01 4.80D-02. 111 vectors produced by pass 3 Test12= 3.59D-14 1.00D-09 XBig12= 1.83D-03 2.96D-03. 111 vectors produced by pass 4 Test12= 3.59D-14 1.00D-09 XBig12= 4.77D-06 2.46D-04. 98 vectors produced by pass 5 Test12= 3.59D-14 1.00D-09 XBig12= 1.04D-08 1.09D-05. 35 vectors produced by pass 6 Test12= 3.59D-14 1.00D-09 XBig12= 1.53D-11 2.87D-07. 3 vectors produced by pass 7 Test12= 3.59D-14 1.00D-09 XBig12= 1.92D-14 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 6.19D-15 Solved reduced A of dimension 691 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 293.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 357.121 6.931 238.752 12.606 -39.187 285.876 365.600 6.917 246.858 16.959 -49.017 314.591 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT40644.300S Tue Jul 27 13:18:50 2021 -1.30834175e+00 3.94095025e-01 -1.35640465e+00 3.57121452e+02 6.93063833e+00 2.38752451e+02 1.26060563e+01 -3.91874119e+01 2.85875846e+02 0.0010 0.0013 0.0020 7.5887 8.4782 14.1865 27.1347 33.6576 41.9391 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 27.1176 33.1929 41.8633 51.8551 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0.000001972 -0.000000662 -0.000004194 -0.000002706 -0.000001530 0.000003203 0.000000558 0.000006735 0.000001178 -0.000001685 0.000004612 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 27-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C15H17ClN4)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/myclobutanil/water/CONF25/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction myclobutanil CONF25 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 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 34.9688527 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 3 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 14.2400000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1601.1916369938 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 -0.0411024296 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.163069 0.000000 8.947371 1.363774 0.000000 10.272260 2.193862 2.261893 0.000000 7.525733 3.639367 4.676188 4.460033 0.000000 6.089030 2.539564 3.367690 4.441502 2.623084 0.000000 6.806168 3.045170 3.261977 4.682933 3.422236 1.557991 0.000000 6.713746 1.454872 2.467439 3.608809 3.424716 1.566290 2.581292 0.000000 6.698963 4.500376 4.723887 5.954781 3.766136 2.592287 1.530938 3.967341 0.000000 4.552702 3.832494 4.670525 5.864244 3.502566 1.536906 2.564186 2.500616 3.064110 0.000000 7.844239 5.412366 5.278174 6.595765 5.018813 3.959844 2.555262 5.135762 1.534930 4.511340 0.000000 6.781235 2.948280 3.967195 4.285689 1.154731 1.469110 2.445249 2.449278 3.034448 2.474938 4.400425 0.000000 4.024612 4.824307 5.836994 6.693736 3.505410 2.571435 3.696065 3.540223 3.832813 1.395595 5.336793 2.817117 0.000000 4.022760 4.445797 5.018716 6.606216 4.855733 2.529783 3.059577 3.086718 3.555671 1.400094 4.750640 3.771530 2.404805 0.000000 7.877724 5.859730 5.491824 7.193082 6.207729 4.594548 3.139034 5.525415 2.571024 4.965098 1.531779 5.407388 5.977675 4.767151 0.000000 2.729936 6.066867 7.039459 8.012828 4.841068 3.853763 4.843462 4.694987 4.813849 2.429255 6.222834 4.210004 1.394654 2.787209 6.696930 0.000000 2.731181 5.764401 6.368401 7.935545 5.897846 3.823012 4.370994 4.356930 4.593354 2.429617 5.723224 4.902594 2.786918 1.391071 5.633366 2.423341 0.000000 9.063740 1.345322 2.211336 1.326038 3.494642 3.399775 4.005145 2.520632 5.303948 4.727897 6.212124 3.223391 5.468769 5.560748 6.865725 6.769517 6.840893 0.000000 1.766589 6.445853 7.247785 8.543210 5.873305 4.322534 5.097683 5.008182 5.118511 2.786117 6.376050 5.059147 2.396719 2.396652 6.530487 1.388061 1.391222 7.349453 0.000000 10.139768 2.095137 1.320405 1.362973 5.023047 4.346879 4.239427 3.497692 5.583365 5.760068 6.022202 4.583745 6.811144 6.258084 6.373913 8.084483 7.617019 2.099518 8.418215 0.000000 6.703194 3.258138 3.197231 5.040756 4.421286 2.147318 1.091213 2.723099 2.173165 2.816311 2.835794 3.367086 4.131241 2.792540 2.842319 5.103404 4.084757 4.437140 5.065777 4.350648 0.000000 7.866035 2.701875 2.690684 3.912061 3.401338 2.165269 1.092569 2.801166 2.157984 3.491008 2.759058 2.637505 4.557630 4.072613 3.450969 5.797776 5.419186 3.479541 6.138423 3.435661 1.753201 0.000000 6.509176 2.062063 2.578075 4.219088 4.438966 2.173922 2.821097 1.087631 4.229172 2.709691 5.262106 3.386241 3.927718 2.759778 5.344060 4.877981 3.986832 3.314990 4.883668 3.803300 2.521235 3.175986 0.000000 6.532415 2.068182 3.282180 3.947660 3.488283 2.184778 3.517743 1.089387 4.765453 2.708079 6.056333 2.689204 3.398038 3.403008 6.512962 4.469576 4.469752 2.701673 4.901608 4.129181 3.729728 3.780981 1.771283 0.000000 6.997085 4.714657 5.119813 5.952409 3.101763 2.794304 2.156366 4.263863 1.095780 3.340022 2.156170 2.668211 3.778735 4.162016 3.496960 4.842466 5.148246 5.271510 5.420564 5.811379 3.068287 2.524164 4.762363 4.920378 0.000000 5.743128 5.086446 5.407421 6.766889 4.265707 2.847738 2.161638 4.266871 1.095327 2.726307 2.159508 3.464856 3.369016 2.993217 2.793516 4.097622 3.791899 5.984781 4.261775 6.396026 2.504234 3.062121 4.395090 4.952798 1.757220 0.000000 8.772770 5.216252 4.947229 6.058005 4.967088 4.220597 2.779018 5.238818 2.160339 5.082730 1.096666 4.480408 5.944547 5.458138 2.162858 6.973208 6.558838 5.867738 7.226552 5.483428 3.166610 2.532317 5.459456 6.196265 2.502243 3.062174 0.000000 8.040713 6.377288 6.324310 7.507244 5.466062 4.731057 3.480030 6.041763 2.147820 5.110718 1.095325 4.990641 5.719830 5.390078 2.154290 6.491396 6.200234 7.099343 6.693757 7.019647 3.841708 3.726738 6.222363 6.892545 2.413008 2.496582 1.755159 0.000000 4.863069 4.881085 6.002071 6.499624 2.801780 2.796367 3.987890 3.792303 4.064850 2.159002 5.584462 2.447141 1.083068 3.395248 6.455211 2.133142 3.869785 5.270529 3.369873 6.811313 4.646113 4.672912 4.427929 3.548999 3.719644 3.801486 6.063302 5.901729 0.000000 4.861969 4.186500 4.483552 6.335178 5.294703 2.724482 2.860282 2.998546 3.581455 2.162279 4.534590 4.150066 3.393978 1.082869 4.283817 3.869895 2.130807 5.438188 3.370761 5.781699 2.230116 3.783202 2.370373 3.556835 4.387451 3.185315 5.175925 5.313072 4.304124 0.000000 8.819720 6.746446 6.245060 7.896009 7.101754 5.640258 4.142790 6.534886 3.514499 6.054924 2.177760 6.375307 7.038987 5.839666 1.093990 7.733871 6.651485 7.701924 7.545784 7.015949 3.860802 4.292435 6.344600 7.546812 4.314293 3.775619 2.522468 2.466941 7.484629 5.322504 0.000000 7.079060 6.305462 6.070260 7.866188 6.528678 4.736462 3.484029 5.728721 2.805812 4.757711 2.176775 5.661396 5.691976 4.349395 1.095309 6.202844 4.989096 7.392745 5.878345 7.080052 3.084947 4.072077 5.454478 6.636983 3.774018 2.582304 3.077523 2.535033 6.297246 3.936125 1.768983 0.000000 8.005854 5.213794 4.685721 6.553855 6.195473 4.332984 2.881315 4.980550 2.886958 4.843198 2.189020 5.307050 6.027239 4.553875 1.093620 6.815046 5.542681 6.294841 6.589741 5.609775 2.304256 3.087243 4.675691 6.019195 3.890378 3.215316 2.514536 3.077219 6.551376 3.870644 1.763772 1.767635 0.000000 2.873213 6.900175 7.950011 8.739356 5.249815 4.724174 5.754468 5.576018 5.606940 3.408538 7.012012 4.823379 2.154298 3.869608 7.590321 1.082400 3.404734 7.470030 2.152858 8.928410 6.108393 6.663733 5.853906 5.237335 5.477447 4.899834 7.753019 7.168500 2.454688 4.952280 8.600402 7.088356 7.784846 0.000000 2.872274 6.425969 6.875674 8.615709 6.907461 4.681409 5.040860 5.067955 5.270051 3.410160 6.212820 5.871925 3.869336 2.151847 5.862290 3.403610 1.082419 7.586697 2.154711 8.169216 4.552771 6.074327 4.502594 5.239381 5.952944 4.442831 7.084263 6.696847 4.952183 2.453778 6.809163 5.114511 5.721126 4.298518 0.000000 8.912615 2.131275 3.237889 2.152761 3.106906 3.580332 4.485709 2.841503 5.653101 4.747463 6.720792 3.077444 5.225635 5.743423 7.505352 6.505202 6.927549 1.078207 7.240189 3.156829 5.045282 4.100034 3.782312 2.644909 5.459927 6.255150 6.443508 7.519291 4.864992 5.815230 8.388348 7.960012 7.033903 7.080184 7.760427 0.000000 11.036008 3.135535 2.098905 2.153935 5.967927 5.275936 4.943579 4.486032 6.210106 6.685889 6.414113 5.551850 7.791956 7.086490 6.645629 9.054250 8.446365 3.140950 9.324908 1.078793 4.954400 4.065445 4.660185 5.167771 6.491774 7.068993 5.768482 7.411714 7.820276 6.506614 7.148157 7.436831 5.831086 9.924580 8.925832 4.169636 0.000000 C15H17ClN4 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 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4635609 0.1691103 0.1466855 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= 550 RedAO= T EigKep= 1.10D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 6.61D-07 NBFU= 548 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= 565 564 564 565 565 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1261.30961272364 -1261.30961272343 0.000000000208 -1261.30961272 2 1.256651216439e+03 -6.154836986137e+03 2.035717099569e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830489951 LenY= 2830164481 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. PT631.500S Tue Jul 27 13:19:32 2021 GINC-CIBELES19 PAULAPLA 27-Jul-2021 0 Wavefunction myclobutanil CONF25 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1261.3096127 RMSD=4.850e-09 Dipole=-0.4626761,1.4481976,-1.1813364 Quadrupole=11.9676587,-17.7889818,5.8213231,4.8421576,-3.4757087,2.9424327 PG=C01 [X(C15H17Cl1N4)] 0 -2.1119769477 4.997248983 0.6342597795 0 -0.6357764213 -2.9230262118 -0.6794248297 0 0.0176812005 -3.3452138295 -1.7995271366 0 -0.2550897518 -5.0579656268 -0.3475505357 0 0.5138808746 -1.7819266858 2.579588875 0 0.0828989263 -0.6689930865 0.2437368863 0 1.4337965693 -0.6940803641 -0.5320100377 0 -1.0075024154 -1.5308895537 -0.4783606846 0 2.5224522109 0.1920547189 0.0790255069 0 -0.4742014212 0.7570461221 0.3783895033 0 3.8645705178 0.0836521292 -0.657845499 0 0.3152508148 -1.2657975702 1.5659023827 0 -0.8046381914 1.3187382232 1.6124875507 0 -0.6615954923 1.5215700571 -0.7794747614 0 3.8256918431 0.6005888937 -2.0992380542 0 -1.3067403273 2.6168606641 1.7009809788 0 -1.163440766 2.8170922289 -0.7098186991 0 -0.7813655804 -3.956248147 0.1697792644 0 -1.4791370052 3.3508569548 0.5355442955 0 0.2191778236 -4.6261048993 -1.5501565346 0 1.2177549773 -0.3916133776 -1.5579664152 0 1.7850721732 -1.7277536341 -0.5748109578 0 -1.2001921581 -1.0987925287 -1.4576997349 0 -1.9282354054 -1.510979162 0.1035494225 0 2.6689934269 -0.0877734362 1.1282894446 0 2.1925358839 1.2365107201 0.0761095384 0 4.1974265412 -0.9612504649 -0.6499538232 0 4.6134598203 0.650978808 -0.0947811311 0 -0.6722680733 0.7558653392 2.5282871367 0 -0.4127001281 1.1173891385 -1.7527655121 0 4.8213556306 0.5739274643 -2.5517390478 0 3.4706209723 1.6362350637 -2.1318335308 0 3.1625602735 0.0015233209 -2.7296194144 0 -1.5553829241 3.042122007 2.6647854696 0 -1.301828986 3.4000327047 -1.6112955051 0 -1.2758378836 -3.8625695777 1.1233266937 0 0.7162506335 -5.2705671887 -2.258239739 Gaussian 16 27-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C15H17ClN4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/myclobutanil/water/CONF25/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum myclobutanil CONF25 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 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 34.9688527 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 3 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 14.2400000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1601.1916369938 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 -0.0411024296 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.163069 0.000000 8.947371 1.363774 0.000000 10.272260 2.193862 2.261893 0.000000 7.525733 3.639367 4.676188 4.460033 0.000000 6.089030 2.539564 3.367690 4.441502 2.623084 0.000000 6.806168 3.045170 3.261977 4.682933 3.422236 1.557991 0.000000 6.713746 1.454872 2.467439 3.608809 3.424716 1.566290 2.581292 0.000000 6.698963 4.500376 4.723887 5.954781 3.766136 2.592287 1.530938 3.967341 0.000000 4.552702 3.832494 4.670525 5.864244 3.502566 1.536906 2.564186 2.500616 3.064110 0.000000 7.844239 5.412366 5.278174 6.595765 5.018813 3.959844 2.555262 5.135762 1.534930 4.511340 0.000000 6.781235 2.948280 3.967195 4.285689 1.154731 1.469110 2.445249 2.449278 3.034448 2.474938 4.400425 0.000000 4.024612 4.824307 5.836994 6.693736 3.505410 2.571435 3.696065 3.540223 3.832813 1.395595 5.336793 2.817117 0.000000 4.022760 4.445797 5.018716 6.606216 4.855733 2.529783 3.059577 3.086718 3.555671 1.400094 4.750640 3.771530 2.404805 0.000000 7.877724 5.859730 5.491824 7.193082 6.207729 4.594548 3.139034 5.525415 2.571024 4.965098 1.531779 5.407388 5.977675 4.767151 0.000000 2.729936 6.066867 7.039459 8.012828 4.841068 3.853763 4.843462 4.694987 4.813849 2.429255 6.222834 4.210004 1.394654 2.787209 6.696930 0.000000 2.731181 5.764401 6.368401 7.935545 5.897846 3.823012 4.370994 4.356930 4.593354 2.429617 5.723224 4.902594 2.786918 1.391071 5.633366 2.423341 0.000000 9.063740 1.345322 2.211336 1.326038 3.494642 3.399775 4.005145 2.520632 5.303948 4.727897 6.212124 3.223391 5.468769 5.560748 6.865725 6.769517 6.840893 0.000000 1.766589 6.445853 7.247785 8.543210 5.873305 4.322534 5.097683 5.008182 5.118511 2.786117 6.376050 5.059147 2.396719 2.396652 6.530487 1.388061 1.391222 7.349453 0.000000 10.139768 2.095137 1.320405 1.362973 5.023047 4.346879 4.239427 3.497692 5.583365 5.760068 6.022202 4.583745 6.811144 6.258084 6.373913 8.084483 7.617019 2.099518 8.418215 0.000000 6.703194 3.258138 3.197231 5.040756 4.421286 2.147318 1.091213 2.723099 2.173165 2.816311 2.835794 3.367086 4.131241 2.792540 2.842319 5.103404 4.084757 4.437140 5.065777 4.350648 0.000000 7.866035 2.701875 2.690684 3.912061 3.401338 2.165269 1.092569 2.801166 2.157984 3.491008 2.759058 2.637505 4.557630 4.072613 3.450969 5.797776 5.419186 3.479541 6.138423 3.435661 1.753201 0.000000 6.509176 2.062063 2.578075 4.219088 4.438966 2.173922 2.821097 1.087631 4.229172 2.709691 5.262106 3.386241 3.927718 2.759778 5.344060 4.877981 3.986832 3.314990 4.883668 3.803300 2.521235 3.175986 0.000000 6.532415 2.068182 3.282180 3.947660 3.488283 2.184778 3.517743 1.089387 4.765453 2.708079 6.056333 2.689204 3.398038 3.403008 6.512962 4.469576 4.469752 2.701673 4.901608 4.129181 3.729728 3.780981 1.771283 0.000000 6.997085 4.714657 5.119813 5.952409 3.101763 2.794304 2.156366 4.263863 1.095780 3.340022 2.156170 2.668211 3.778735 4.162016 3.496960 4.842466 5.148246 5.271510 5.420564 5.811379 3.068287 2.524164 4.762363 4.920378 0.000000 5.743128 5.086446 5.407421 6.766889 4.265707 2.847738 2.161638 4.266871 1.095327 2.726307 2.159508 3.464856 3.369016 2.993217 2.793516 4.097622 3.791899 5.984781 4.261775 6.396026 2.504234 3.062121 4.395090 4.952798 1.757220 0.000000 8.772770 5.216252 4.947229 6.058005 4.967088 4.220597 2.779018 5.238818 2.160339 5.082730 1.096666 4.480408 5.944547 5.458138 2.162858 6.973208 6.558838 5.867738 7.226552 5.483428 3.166610 2.532317 5.459456 6.196265 2.502243 3.062174 0.000000 8.040713 6.377288 6.324310 7.507244 5.466062 4.731057 3.480030 6.041763 2.147820 5.110718 1.095325 4.990641 5.719830 5.390078 2.154290 6.491396 6.200234 7.099343 6.693757 7.019647 3.841708 3.726738 6.222363 6.892545 2.413008 2.496582 1.755159 0.000000 4.863069 4.881085 6.002071 6.499624 2.801780 2.796367 3.987890 3.792303 4.064850 2.159002 5.584462 2.447141 1.083068 3.395248 6.455211 2.133142 3.869785 5.270529 3.369873 6.811313 4.646113 4.672912 4.427929 3.548999 3.719644 3.801486 6.063302 5.901729 0.000000 4.861969 4.186500 4.483552 6.335178 5.294703 2.724482 2.860282 2.998546 3.581455 2.162279 4.534590 4.150066 3.393978 1.082869 4.283817 3.869895 2.130807 5.438188 3.370761 5.781699 2.230116 3.783202 2.370373 3.556835 4.387451 3.185315 5.175925 5.313072 4.304124 0.000000 8.819720 6.746446 6.245060 7.896009 7.101754 5.640258 4.142790 6.534886 3.514499 6.054924 2.177760 6.375307 7.038987 5.839666 1.093990 7.733871 6.651485 7.701924 7.545784 7.015949 3.860802 4.292435 6.344600 7.546812 4.314293 3.775619 2.522468 2.466941 7.484629 5.322504 0.000000 7.079060 6.305462 6.070260 7.866188 6.528678 4.736462 3.484029 5.728721 2.805812 4.757711 2.176775 5.661396 5.691976 4.349395 1.095309 6.202844 4.989096 7.392745 5.878345 7.080052 3.084947 4.072077 5.454478 6.636983 3.774018 2.582304 3.077523 2.535033 6.297246 3.936125 1.768983 0.000000 8.005854 5.213794 4.685721 6.553855 6.195473 4.332984 2.881315 4.980550 2.886958 4.843198 2.189020 5.307050 6.027239 4.553875 1.093620 6.815046 5.542681 6.294841 6.589741 5.609775 2.304256 3.087243 4.675691 6.019195 3.890378 3.215316 2.514536 3.077219 6.551376 3.870644 1.763772 1.767635 0.000000 2.873213 6.900175 7.950011 8.739356 5.249815 4.724174 5.754468 5.576018 5.606940 3.408538 7.012012 4.823379 2.154298 3.869608 7.590321 1.082400 3.404734 7.470030 2.152858 8.928410 6.108393 6.663733 5.853906 5.237335 5.477447 4.899834 7.753019 7.168500 2.454688 4.952280 8.600402 7.088356 7.784846 0.000000 2.872274 6.425969 6.875674 8.615709 6.907461 4.681409 5.040860 5.067955 5.270051 3.410160 6.212820 5.871925 3.869336 2.151847 5.862290 3.403610 1.082419 7.586697 2.154711 8.169216 4.552771 6.074327 4.502594 5.239381 5.952944 4.442831 7.084263 6.696847 4.952183 2.453778 6.809163 5.114511 5.721126 4.298518 0.000000 8.912615 2.131275 3.237889 2.152761 3.106906 3.580332 4.485709 2.841503 5.653101 4.747463 6.720792 3.077444 5.225635 5.743423 7.505352 6.505202 6.927549 1.078207 7.240189 3.156829 5.045282 4.100034 3.782312 2.644909 5.459927 6.255150 6.443508 7.519291 4.864992 5.815230 8.388348 7.960012 7.033903 7.080184 7.760427 0.000000 11.036008 3.135535 2.098905 2.153935 5.967927 5.275936 4.943579 4.486032 6.210106 6.685889 6.414113 5.551850 7.791956 7.086490 6.645629 9.054250 8.446365 3.140950 9.324908 1.078793 4.954400 4.065445 4.660185 5.167771 6.491774 7.068993 5.768482 7.411714 7.820276 6.506614 7.148157 7.436831 5.831086 9.924580 8.925832 4.169636 0.000000 C15H17ClN4 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 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4635609 0.1691103 0.1466855 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= 550 RedAO= T EigKep= 1.10D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 6.61D-07 NBFU= 548 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= 565 564 564 565 565 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1261.30961272364 -1261.30961272344 0.000000000196 -1261.30961272 2 1.256651216439e+03 -6.154836986136e+03 2.035717099568e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830489951 LenY= 2830164481 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 5.1271 241.82 0.0036 0.000 75 77 0.33778 75 78 0.19322 76 77 -0.32802 76 78 0.48063 -1261.12119360 2 Singlet-A 5.5727 222.49 0.2852 0.000 75 77 0.16011 75 78 -0.18095 76 77 0.56325 76 78 0.33867 3 Singlet-A 6.0357 205.42 0.0025 0.000 76 79 -0.24374 76 80 0.48159 76 81 -0.35610 76 82 -0.18429 76 84 0.13809 4 Singlet-A 6.0597 204.60 0.0197 0.000 75 78 -0.17380 76 79 0.62088 76 80 0.15306 76 81 -0.15903 76 82 -0.12620 5 Singlet-A 6.1543 201.46 0.0542 0.000 74 77 0.66237 75 77 0.11978 75 78 -0.12648 76 79 -0.10852 6 Singlet-A 6.2120 199.59 0.1291 0.000 74 78 0.41858 75 77 0.37529 75 78 0.18977 76 77 0.11240 76 78 -0.27363 76 81 -0.11771 76 82 0.10845 7 Singlet-A 6.3074 196.57 0.0041 0.000 72 79 0.10420 73 77 -0.35196 73 78 -0.12570 73 79 0.54880 74 78 -0.11153 8 Singlet-A 6.3235 196.07 0.0688 0.000 74 78 0.51245 75 77 -0.21999 75 78 -0.15647 76 78 0.14007 76 80 0.15088 76 81 0.26650 9 Singlet-A 6.3358 195.69 0.0556 0.000 74 78 -0.18466 75 77 0.18559 76 80 0.36550 76 81 0.36581 76 82 0.30687 76 83 -0.14634 76 84 0.11324 10 Singlet-A 6.3982 193.78 0.1180 0.000 75 77 -0.21965 75 79 0.13407 76 78 0.10781 76 81 -0.28125 76 82 0.52525 76 83 -0.16335 PT21046.800S Tue Jul 27 13:41:34 2021 GINC-CIBELES19 PAULAPLA 27-Jul-2021 0 Electronic spectrum myclobutanil CONF25 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1261.3096127 RMSD=4.840e-09 PG=C01 [X(C15H17Cl1N4)] 0 -2.1119769477 4.997248983 0.6342597795 0 -0.6357764213 -2.9230262118 -0.6794248297 0 0.0176812005 -3.3452138295 -1.7995271366 0 -0.2550897518 -5.0579656268 -0.3475505357 0 0.5138808746 -1.7819266858 2.579588875 0 0.0828989263 -0.6689930865 0.2437368863 0 1.4337965693 -0.6940803641 -0.5320100377 0 -1.0075024154 -1.5308895537 -0.4783606846 0 2.5224522109 0.1920547189 0.0790255069 0 -0.4742014212 0.7570461221 0.3783895033 0 3.8645705178 0.0836521292 -0.657845499 0 0.3152508148 -1.2657975702 1.5659023827 0 -0.8046381914 1.3187382232 1.6124875507 0 -0.6615954923 1.5215700571 -0.7794747614 0 3.8256918431 0.6005888937 -2.0992380542 0 -1.3067403273 2.6168606641 1.7009809788 0 -1.163440766 2.8170922289 -0.7098186991 0 -0.7813655804 -3.956248147 0.1697792644 0 -1.4791370052 3.3508569548 0.5355442955 0 0.2191778236 -4.6261048993 -1.5501565346 0 1.2177549773 -0.3916133776 -1.5579664152 0 1.7850721732 -1.7277536341 -0.5748109578 0 -1.2001921581 -1.0987925287 -1.4576997349 0 -1.9282354054 -1.510979162 0.1035494225 0 2.6689934269 -0.0877734362 1.1282894446 0 2.1925358839 1.2365107201 0.0761095384 0 4.1974265412 -0.9612504649 -0.6499538232 0 4.6134598203 0.650978808 -0.0947811311 0 -0.6722680733 0.7558653392 2.5282871367 0 -0.4127001281 1.1173891385 -1.7527655121 0 4.8213556306 0.5739274643 -2.5517390478 0 3.4706209723 1.6362350637 -2.1318335308 0 3.1625602735 0.0015233209 -2.7296194144 0 -1.5553829241 3.042122007 2.6647854696 0 -1.301828986 3.4000327047 -1.6112955051 0 -1.2758378836 -3.8625695777 1.1233266937 0 0.7162506335 -5.2705671887 -2.258239739 Gaussian 16 27-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C15H17ClN4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/myclobutanil/water/CONF25/opt #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point myclobutanil CONF25 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 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 34.9688527 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 3 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 14.2400000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1061 A 941 A 941 1364 1061 76 76 1601.1916369938 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 -0.0411024296 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.163069 0.000000 8.947371 1.363774 0.000000 10.272260 2.193862 2.261893 0.000000 7.525733 3.639367 4.676188 4.460033 0.000000 6.089030 2.539564 3.367690 4.441502 2.623084 0.000000 6.806168 3.045170 3.261977 4.682933 3.422236 1.557991 0.000000 6.713746 1.454872 2.467439 3.608809 3.424716 1.566290 2.581292 0.000000 6.698963 4.500376 4.723887 5.954781 3.766136 2.592287 1.530938 3.967341 0.000000 4.552702 3.832494 4.670525 5.864244 3.502566 1.536906 2.564186 2.500616 3.064110 0.000000 7.844239 5.412366 5.278174 6.595765 5.018813 3.959844 2.555262 5.135762 1.534930 4.511340 0.000000 6.781235 2.948280 3.967195 4.285689 1.154731 1.469110 2.445249 2.449278 3.034448 2.474938 4.400425 0.000000 4.024612 4.824307 5.836994 6.693736 3.505410 2.571435 3.696065 3.540223 3.832813 1.395595 5.336793 2.817117 0.000000 4.022760 4.445797 5.018716 6.606216 4.855733 2.529783 3.059577 3.086718 3.555671 1.400094 4.750640 3.771530 2.404805 0.000000 7.877724 5.859730 5.491824 7.193082 6.207729 4.594548 3.139034 5.525415 2.571024 4.965098 1.531779 5.407388 5.977675 4.767151 0.000000 2.729936 6.066867 7.039459 8.012828 4.841068 3.853763 4.843462 4.694987 4.813849 2.429255 6.222834 4.210004 1.394654 2.787209 6.696930 0.000000 2.731181 5.764401 6.368401 7.935545 5.897846 3.823012 4.370994 4.356930 4.593354 2.429617 5.723224 4.902594 2.786918 1.391071 5.633366 2.423341 0.000000 9.063740 1.345322 2.211336 1.326038 3.494642 3.399775 4.005145 2.520632 5.303948 4.727897 6.212124 3.223391 5.468769 5.560748 6.865725 6.769517 6.840893 0.000000 1.766589 6.445853 7.247785 8.543210 5.873305 4.322534 5.097683 5.008182 5.118511 2.786117 6.376050 5.059147 2.396719 2.396652 6.530487 1.388061 1.391222 7.349453 0.000000 10.139768 2.095137 1.320405 1.362973 5.023047 4.346879 4.239427 3.497692 5.583365 5.760068 6.022202 4.583745 6.811144 6.258084 6.373913 8.084483 7.617019 2.099518 8.418215 0.000000 6.703194 3.258138 3.197231 5.040756 4.421286 2.147318 1.091213 2.723099 2.173165 2.816311 2.835794 3.367086 4.131241 2.792540 2.842319 5.103404 4.084757 4.437140 5.065777 4.350648 0.000000 7.866035 2.701875 2.690684 3.912061 3.401338 2.165269 1.092569 2.801166 2.157984 3.491008 2.759058 2.637505 4.557630 4.072613 3.450969 5.797776 5.419186 3.479541 6.138423 3.435661 1.753201 0.000000 6.509176 2.062063 2.578075 4.219088 4.438966 2.173922 2.821097 1.087631 4.229172 2.709691 5.262106 3.386241 3.927718 2.759778 5.344060 4.877981 3.986832 3.314990 4.883668 3.803300 2.521235 3.175986 0.000000 6.532415 2.068182 3.282180 3.947660 3.488283 2.184778 3.517743 1.089387 4.765453 2.708079 6.056333 2.689204 3.398038 3.403008 6.512962 4.469576 4.469752 2.701673 4.901608 4.129181 3.729728 3.780981 1.771283 0.000000 6.997085 4.714657 5.119813 5.952409 3.101763 2.794304 2.156366 4.263863 1.095780 3.340022 2.156170 2.668211 3.778735 4.162016 3.496960 4.842466 5.148246 5.271510 5.420564 5.811379 3.068287 2.524164 4.762363 4.920378 0.000000 5.743128 5.086446 5.407421 6.766889 4.265707 2.847738 2.161638 4.266871 1.095327 2.726307 2.159508 3.464856 3.369016 2.993217 2.793516 4.097622 3.791899 5.984781 4.261775 6.396026 2.504234 3.062121 4.395090 4.952798 1.757220 0.000000 8.772770 5.216252 4.947229 6.058005 4.967088 4.220597 2.779018 5.238818 2.160339 5.082730 1.096666 4.480408 5.944547 5.458138 2.162858 6.973208 6.558838 5.867738 7.226552 5.483428 3.166610 2.532317 5.459456 6.196265 2.502243 3.062174 0.000000 8.040713 6.377288 6.324310 7.507244 5.466062 4.731057 3.480030 6.041763 2.147820 5.110718 1.095325 4.990641 5.719830 5.390078 2.154290 6.491396 6.200234 7.099343 6.693757 7.019647 3.841708 3.726738 6.222363 6.892545 2.413008 2.496582 1.755159 0.000000 4.863069 4.881085 6.002071 6.499624 2.801780 2.796367 3.987890 3.792303 4.064850 2.159002 5.584462 2.447141 1.083068 3.395248 6.455211 2.133142 3.869785 5.270529 3.369873 6.811313 4.646113 4.672912 4.427929 3.548999 3.719644 3.801486 6.063302 5.901729 0.000000 4.861969 4.186500 4.483552 6.335178 5.294703 2.724482 2.860282 2.998546 3.581455 2.162279 4.534590 4.150066 3.393978 1.082869 4.283817 3.869895 2.130807 5.438188 3.370761 5.781699 2.230116 3.783202 2.370373 3.556835 4.387451 3.185315 5.175925 5.313072 4.304124 0.000000 8.819720 6.746446 6.245060 7.896009 7.101754 5.640258 4.142790 6.534886 3.514499 6.054924 2.177760 6.375307 7.038987 5.839666 1.093990 7.733871 6.651485 7.701924 7.545784 7.015949 3.860802 4.292435 6.344600 7.546812 4.314293 3.775619 2.522468 2.466941 7.484629 5.322504 0.000000 7.079060 6.305462 6.070260 7.866188 6.528678 4.736462 3.484029 5.728721 2.805812 4.757711 2.176775 5.661396 5.691976 4.349395 1.095309 6.202844 4.989096 7.392745 5.878345 7.080052 3.084947 4.072077 5.454478 6.636983 3.774018 2.582304 3.077523 2.535033 6.297246 3.936125 1.768983 0.000000 8.005854 5.213794 4.685721 6.553855 6.195473 4.332984 2.881315 4.980550 2.886958 4.843198 2.189020 5.307050 6.027239 4.553875 1.093620 6.815046 5.542681 6.294841 6.589741 5.609775 2.304256 3.087243 4.675691 6.019195 3.890378 3.215316 2.514536 3.077219 6.551376 3.870644 1.763772 1.767635 0.000000 2.873213 6.900175 7.950011 8.739356 5.249815 4.724174 5.754468 5.576018 5.606940 3.408538 7.012012 4.823379 2.154298 3.869608 7.590321 1.082400 3.404734 7.470030 2.152858 8.928410 6.108393 6.663733 5.853906 5.237335 5.477447 4.899834 7.753019 7.168500 2.454688 4.952280 8.600402 7.088356 7.784846 0.000000 2.872274 6.425969 6.875674 8.615709 6.907461 4.681409 5.040860 5.067955 5.270051 3.410160 6.212820 5.871925 3.869336 2.151847 5.862290 3.403610 1.082419 7.586697 2.154711 8.169216 4.552771 6.074327 4.502594 5.239381 5.952944 4.442831 7.084263 6.696847 4.952183 2.453778 6.809163 5.114511 5.721126 4.298518 0.000000 8.912615 2.131275 3.237889 2.152761 3.106906 3.580332 4.485709 2.841503 5.653101 4.747463 6.720792 3.077444 5.225635 5.743423 7.505352 6.505202 6.927549 1.078207 7.240189 3.156829 5.045282 4.100034 3.782312 2.644909 5.459927 6.255150 6.443508 7.519291 4.864992 5.815230 8.388348 7.960012 7.033903 7.080184 7.760427 0.000000 11.036008 3.135535 2.098905 2.153935 5.967927 5.275936 4.943579 4.486032 6.210106 6.685889 6.414113 5.551850 7.791956 7.086490 6.645629 9.054250 8.446365 3.140950 9.324908 1.078793 4.954400 4.065445 4.660185 5.167771 6.491774 7.068993 5.768482 7.411714 7.820276 6.506614 7.148157 7.436831 5.831086 9.924580 8.925832 4.169636 0.000000 C15H17ClN4 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 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4635609 0.1691103 0.1466855 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= 941 RedAO= T EigKep= 1.03D-06 NBF= 941 NBsUse= 938 1.00D-06 EigRej= 7.01D-07 NBFU= 938 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= 1038 1035 1038 1038 1038 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1261.31420730101 -1261.36730404072 -0.053096739707 -1261.36728846962 0.000015571100 -1261.36756373414 -0.000275264516 -1261.36759734353 -0.000033609388 -1261.36760097449 -0.000003630961 -1261.36760164077 -0.000000666281 -1261.36760168635 -0.000000045582 -1261.36760169326 -0.000000006907 -1261.36760169346 -0.000000000201 -1261.36760169354 -0.000000000081 -1261.36760169356 -0.000000000019 -1261.36760169 12 1.256395232112e+03 -6.154926139809e+03 2.036004248599e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2828877039 LenY= 2827750257 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. PT16192.600S Tue Jul 27 13:58:30 2021 GINC-CIBELES19 PAULAPLA 27-Jul-2021 0 Single Point myclobutanil CONF25water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1261.3676017 RMSD=4.394e-09 Dipole=-0.4621688,1.4323824,-1.192842 Quadrupole=11.9902569,-17.608171,5.6179141,4.925243,-3.4154754,2.9953158 PG=C01 [X(C15H17Cl1N4)] 0 -2.1119769477 4.997248983 0.6342597795 0 -0.6357764213 -2.9230262118 -0.6794248297 0 0.0176812005 -3.3452138295 -1.7995271366 0 -0.2550897518 -5.0579656268 -0.3475505357 0 0.5138808746 -1.7819266858 2.579588875 0 0.0828989263 -0.6689930865 0.2437368863 0 1.4337965693 -0.6940803641 -0.5320100377 0 -1.0075024154 -1.5308895537 -0.4783606846 0 2.5224522109 0.1920547189 0.0790255069 0 -0.4742014212 0.7570461221 0.3783895033 0 3.8645705178 0.0836521292 -0.657845499 0 0.3152508148 -1.2657975702 1.5659023827 0 -0.8046381914 1.3187382232 1.6124875507 0 -0.6615954923 1.5215700571 -0.7794747614 0 3.8256918431 0.6005888937 -2.0992380542 0 -1.3067403273 2.6168606641 1.7009809788 0 -1.163440766 2.8170922289 -0.7098186991 0 -0.7813655804 -3.956248147 0.1697792644 0 -1.4791370052 3.3508569548 0.5355442955 0 0.2191778236 -4.6261048993 -1.5501565346 0 1.2177549773 -0.3916133776 -1.5579664152 0 1.7850721732 -1.7277536341 -0.5748109578 0 -1.2001921581 -1.0987925287 -1.4576997349 0 -1.9282354054 -1.510979162 0.1035494225 0 2.6689934269 -0.0877734362 1.1282894446 0 2.1925358839 1.2365107201 0.0761095384 0 4.1974265412 -0.9612504649 -0.6499538232 0 4.6134598203 0.650978808 -0.0947811311 0 -0.6722680733 0.7558653392 2.5282871367 0 -0.4127001281 1.1173891385 -1.7527655121 0 4.8213556306 0.5739274643 -2.5517390478 0 3.4706209723 1.6362350637 -2.1318335308 0 3.1625602735 0.0015233209 -2.7296194144 0 -1.5553829241 3.042122007 2.6647854696 0 -1.301828986 3.4000327047 -1.6112955051 0 -1.2758378836 -3.8625695777 1.1233266937 0 0.7162506335 -5.2705671887 -2.258239739