Gaussian 16 GINC-CIBELES2-140 PAULAPLA Optimization difenoconazole_RR CONF47 water EM64L-G16RevC.01 6-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 44 44 105 105 712 (5D, 7F) 6-311+G(d,p) 126 126 C1[X(C19H17Cl2N3O3)] C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 389.12759999999975 0 1 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2508620/Gau-24551.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2508620/" chk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/water/CONF47/o #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 difenoconazole_RR CONF47 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 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 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 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7344 1.7319 1.3961 1.4246 1.4034 1.419 1.3641 1.3719 1.3365 1.438 1.3339 1.3069 1.3099 1.3467 1.5367 1.5248 1.5196 1.5155 1.0909 1.0887 1.0884 1.0947 1.0905 1.3929 1.3928 1.091 1.0899 1.0905 1.3871 1.3823 1.0801 1.3866 1.0818 1.3861 1.0818 1.0779 1.0786 1.3864 1.3886 1.3859 1.082 1.3858 1.0822 1.3855 1.0811 1.3862 1.0811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 108.8743 109.414 121.0164 122.1648 109.6378 127.5545 102.2941 101.9002 106.7709 108.9294 112.714 109.433 109.6181 109.3101 101.3723 112.3471 107.1207 114.0801 111.5204 109.9558 111.1593 108.6462 108.679 110.7276 110.0121 107.5164 103.1862 110.7653 109.1144 111.9958 113.2662 108.4229 123.2623 119.9332 116.7725 112.3635 110.8608 109.6278 108.2492 107.8259 107.7587 121.7925 115.9586 122.2483 122.2533 119.509 118.2365 119.1522 119.6458 121.201 119.3964 120.3522 120.2508 122.8654 116.9172 120.1666 110.6199 123.069 126.2925 115.5363 121.4232 123.0372 117.049 122.2408 120.614 119.847 120.1672 119.9839 119.5534 121.2494 119.1958 119.4271 119.7729 120.7988 119.6568 119.6138 120.7267 119.5769 119.5273 120.8954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 25 -18.6726 -136.7525 101.745 30.4862 -91.6993 147.4536 -2.6011 115.1482 -124.9827 20.9293 -99.0868 141.6311 31.8122 -150.7801 -138.7908 44.7579 -172.3376 -0.8857 88.5353 -149.3821 -32.6774 -81.2937 40.789 157.4937 1.1726 179.6907 172.0402 -9.4417 0.3498 -179.0074 -0.877 -179.3362 0.3193 179.6649 57.6826 -63.1835 178.1107 -58.7065 -179.5726 61.7217 -178.7644 60.3695 -58.3363 46.9545 -135.1671 165.724 -16.3976 -74.3317 103.5467 -30.5756 88.5921 -148.4045 90.4008 -150.4315 -27.4281 -144.2847 -25.117 97.8864 66.5172 -54.7585 -173.6038 -48.1429 -169.4186 71.7361 -174.2811 64.4432 -54.4021 -0.874 178.8252 -178.8147 0.8845 -177.9942 1.6139 0.0188 179.6269 178.4941 -1.851 -1.2216 178.4334 -0.5633 179.7275 179.8238 0.1146 177.965 0.6386 -1.6844 -179.0108 -177.2561 0.2254 2.4534 179.935 -176.3739 3.1185 0.1385 179.6309 176.8707 -2.701 0.5433 -179.0284 -0.7151 179.6717 179.7916 0.1784 -0.6396 179.9521 178.941 -0.4674 -179.6 0.6198 0.0091 -179.7711 -179.7195 0.0607 -0.3179 179.4624 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 739 A 712 A 1142 739 2718.9604757179 44 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= 712 RedAO= T EigKep= 1.56D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 4.75D-07 NBFU= 709 Berny optimization. local minimum Step number 23 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.00357 0.00586 0.00657 0.00781 0.00931 0.00978 0.01526 0.01820 0.02021 0.02224 0.02249 0.02253 0.02255 0.02260 0.02263 0.02269 0.02271 0.02274 0.02275 0.02277 0.02277 0.02280 0.02289 0.02321 0.02548 0.02654 0.02669 0.03148 0.03796 0.03895 0.05030 0.05133 0.05341 0.05359 0.05701 0.05849 0.06092 0.06937 0.07362 0.07703 0.09307 0.09780 0.10839 0.11063 0.11507 0.12902 0.15138 0.15490 0.15658 0.15915 0.15953 0.15978 0.15999 0.16001 0.16003 0.16018 0.16019 0.16031 0.16164 0.16441 0.19464 0.19751 0.21727 0.22058 0.22458 0.23046 0.23334 0.23605 0.23996 0.24169 0.24573 0.24846 0.24926 0.25010 0.25716 0.27205 0.27360 0.29083 0.30678 0.31950 0.32129 0.32637 0.33999 0.34615 0.34715 0.34726 0.34755 0.34803 0.34900 0.35146 0.35296 0.35736 0.35768 0.35807 0.35849 0.35858 0.35877 0.36166 0.36242 0.36379 0.38265 0.38762 0.39616 0.40899 0.42681 0.43330 0.43505 0.43944 0.44919 0.45520 0.47061 0.47760 0.47870 0.48141 0.48206 0.48247 0.49560 0.50359 0.50965 0.52491 0.54133 0.54774 0.58759 0.61374 0.63716 -2.11769884e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 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 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 3.34631 3.33956 2.68557 2.74084 2.69001 2.72453 2.61572 2.63577 2.57674 2.74465 2.54080 2.49575 2.50716 2.57621 2.91871 2.89803 2.87695 2.87251 2.06058 2.05565 2.05605 2.06646 2.05906 2.64667 2.64647 2.06503 2.06433 2.06632 2.63051 2.62266 2.04228 2.62920 2.04320 2.62832 2.04605 2.03641 2.03860 2.62545 2.63199 2.63407 2.04625 2.62977 2.04648 2.62760 2.04526 2.63134 2.04541 1.89890 1.89871 2.08272 2.13067 1.90993 2.23147 1.79115 1.79094 1.85786 1.89998 1.96306 1.90820 1.91150 1.92170 1.76596 1.94649 1.85181 1.99790 1.94991 1.93956 1.94542 1.89365 1.89087 1.92337 1.90428 1.90562 1.79783 1.91953 1.88470 1.95314 1.98262 1.92075 2.16279 2.08428 2.03586 1.93754 1.92395 1.91320 1.89847 1.89606 1.89384 2.13448 2.01384 2.13485 2.13545 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0.00007 0.00006 0.00005 0.00005 0.00005 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00003 0.00002 0.00002 0.00003 0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00002 -0.00000 -0.00001 0.00000 3.34631 3.33958 2.68556 2.74085 2.69002 2.72454 2.61574 2.63576 2.57673 2.74466 2.54079 2.49575 2.50715 2.57620 2.91871 2.89803 2.87695 2.87251 2.06058 2.05565 2.05605 2.06645 2.05906 2.64668 2.64646 2.06503 2.06432 2.06632 2.63051 2.62267 2.04228 2.62920 2.04319 2.62831 2.04605 2.03641 2.03860 2.62546 2.63199 2.63407 2.04625 2.62978 2.04647 2.62760 2.04526 2.63134 2.04541 1.89891 1.89873 2.08274 2.13066 1.90993 2.23148 1.79114 1.79093 1.85785 1.89999 1.96305 1.90817 1.91152 1.92172 1.76596 1.94651 1.85180 1.99789 1.94991 1.93955 1.94542 1.89366 1.89085 1.92338 1.90427 1.90562 1.79785 1.91952 1.88470 1.95313 1.98261 1.92075 2.16277 2.08430 2.03585 1.93755 1.92396 1.91319 1.89847 1.89605 1.89384 2.13448 2.01382 2.13486 2.13545 2.06990 2.07784 2.07672 2.09908 2.10738 2.07988 2.11334 2.08996 2.13667 2.04199 2.10350 1.92768 2.14222 2.21318 2.00493 2.12473 2.15346 2.05506 2.10902 2.11739 2.08544 2.09016 2.10758 2.08406 2.09655 2.10257 2.07717 2.10020 2.10580 2.07823 2.09935 2.10558 2.08005 2.07910 2.12403 -0.26747 -2.32253 1.82599 0.52901 -1.60261 2.56626 -0.13255 1.91709 -2.25907 0.45256 -1.63198 2.55497 0.50736 -2.68263 -2.21901 0.98465 -3.00713 -0.01352 1.60847 -2.55375 -0.48693 -1.35610 0.76486 2.83169 0.01827 -3.13833 3.00098 -0.15563 0.00479 -3.12530 -0.01420 -3.14001 0.00568 3.13555 1.03419 -1.06942 3.12166 -0.98875 -3.09237 1.09871 -3.08954 1.09003 -1.00208 0.88527 -2.28198 2.94735 -0.21990 -1.23707 1.87887 -0.58367 1.47744 -2.61758 1.51179 -2.71029 -0.52212 -2.54756 -0.48645 1.70171 1.12399 -0.98088 -3.06442 -0.86768 -2.97255 1.22709 -3.09681 1.08151 -1.00203 -0.01914 3.12966 -3.13573 0.01307 -3.12117 0.01911 -0.00340 3.13688 3.13085 -0.01213 -0.01749 3.12271 -0.00157 3.13810 3.14134 -0.00217 3.10347 0.01195 -0.03672 -3.12825 -3.09689 -0.00273 0.04659 3.14076 -3.08013 0.06115 -0.00092 3.14036 3.08548 -0.05994 0.00819 -3.13723 -0.00643 -3.14153 3.13548 0.00038 -0.00793 3.14110 3.13750 0.00335 -3.13539 0.00666 -0.00031 -3.14145 -3.14056 0.00058 -0.00643 3.13471 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.001416 0.000330 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.964465e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7708 1.7672 1.4211 1.4504 1.4235 1.4418 1.3842 1.3948 1.3636 1.4524 1.3445 1.3207 1.3267 1.3633 1.5445 1.5336 1.5224 1.5201 1.0904 1.0878 1.088 1.0935 1.0896 1.4006 1.4004 1.0928 1.0924 1.0934 1.392 1.3879 1.0807 1.3913 1.0812 1.3908 1.0827 1.0776 1.0788 1.3893 1.3928 1.3939 1.0828 1.3916 1.0829 1.3905 1.0823 1.3924 1.0824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 108.799 108.7882 119.331 122.0783 109.4311 127.8541 102.6251 102.6132 106.4475 108.8606 112.475 109.3319 109.5207 110.1055 101.182 111.5258 106.1008 114.471 111.7218 111.1283 111.4645 108.4983 108.339 110.2009 109.1072 109.1837 103.0082 109.9811 107.9853 111.9065 113.5958 110.0506 123.9185 119.4202 116.646 111.0128 110.2345 109.6184 108.7743 108.636 108.5088 122.2965 115.3843 122.318 122.3521 118.5969 119.051 118.9877 120.268 120.7443 119.1684 121.0853 119.7462 122.4232 116.9967 120.5215 110.4474 122.7397 126.8066 114.8739 121.7382 123.3844 117.7477 120.8358 121.3183 119.4866 119.7578 120.7555 119.4076 120.1226 120.4694 119.0129 120.3328 120.6532 119.0734 120.284 120.6412 119.1775 119.124 121.6985 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 -15.3182 -133.0672 104.6271 30.3076 -91.8248 147.0335 -7.6028 109.8339 -129.4436 25.9365 -93.499 146.3959 29.0502 -153.7237 -127.1111 56.446 -172.2877 -0.7668 92.1511 -146.3279 -27.9074 -77.7058 43.8152 162.2357 1.0406 -179.8151 171.9362 -8.9194 0.2677 -179.0677 -0.8112 -179.9123 0.3282 179.6513 59.256 -61.2708 178.8605 -56.6517 -177.1785 62.9528 -177.0172 62.456 -57.4127 50.7159 -130.7559 168.8648 -12.607 -70.8836 107.6446 -33.4446 84.6484 -149.9786 86.615 -155.292 -29.919 -145.9676 -27.8746 97.4984 64.3985 -56.2012 -175.5793 -49.7153 -170.315 70.3068 -177.4354 61.9648 -57.4133 -1.0985 179.3157 -179.6642 0.7501 -178.8293 1.0961 -0.1957 179.7297 179.3853 -0.6956 -1.0024 178.9168 -0.0899 179.8009 179.985 -0.1242 177.8147 0.684 -2.1041 -179.2347 -177.4377 -0.1557 2.6701 179.952 -176.4771 3.5043 -0.0523 179.9291 176.7845 -3.4349 0.4696 -179.7498 -0.3685 -179.9969 179.6503 0.0219 -0.4546 179.9716 179.7656 0.1918 -179.6449 0.3816 -0.0178 -179.9913 -179.9402 0.0333 -0.368 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0531398002 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.204980 0.000000 2.948236 10.808615 0.000000 4.511555 11.350624 2.247046 0.000000 5.066524 5.858048 6.397963 6.265947 0.000000 4.472790 11.808959 2.818126 2.840704 7.779242 0.000000 5.721692 12.791510 3.776447 3.055872 8.510167 1.336473 0.000000 5.976652 13.717199 4.029149 4.401089 9.825625 2.173918 2.244764 0.000000 3.149364 10.339179 1.396110 1.403364 5.691598 2.454421 3.250059 4.262580 0.000000 4.169810 11.799449 1.424560 2.303648 6.999926 3.664623 4.267997 4.459790 2.294613 0.000000 3.432382 10.445533 2.387953 2.401180 6.365536 1.437952 2.428995 3.564937 1.536650 3.511729 0.000000 5.088851 12.379974 2.278688 1.419031 7.265856 3.335395 3.473811 4.226150 2.303679 1.519643 3.351687 0.000000 2.737527 8.987041 2.432691 2.393996 4.168181 3.778966 4.573843 5.723691 1.524766 3.247862 2.497157 3.428670 0.000000 4.378659 11.384265 2.442941 3.148028 6.433082 5.034589 5.659304 5.969442 3.135945 1.515533 4.587265 2.546669 3.439336 0.000000 1.734415 7.876538 2.993999 3.702080 3.661762 4.543771 5.559245 6.408777 2.568063 3.999066 3.220236 4.568132 1.392927 3.986268 0.000000 3.999203 8.982832 3.595987 2.717366 3.612428 4.671375 5.170324 6.670298 2.526676 4.057228 3.438209 3.866310 1.392773 4.007842 2.372306 0.000000 2.652970 6.666579 4.331478 4.814529 2.415835 5.848347 6.804717 7.773921 3.848298 5.196511 4.466043 5.730922 2.434354 4.894519 1.387068 2.761384 0.000000 4.491179 7.956573 4.772008 4.092442 2.343911 5.940044 6.476818 7.986218 3.815685 5.244794 4.617631 5.181726 2.430076 4.920441 2.758890 1.382264 2.403246 0.000000 3.954219 6.716912 5.064605 4.963627 1.364088 6.438742 7.192582 8.469180 4.330081 5.722391 5.036376 5.981966 2.806085 5.302721 2.391744 2.390151 1.386603 1.386101 0.000000 4.685484 12.430359 3.024524 3.742642 8.662710 1.333920 2.182607 1.309917 3.253448 3.794064 2.487024 3.807544 4.625961 5.240500 5.179852 5.695452 6.540716 6.953878 7.314226 0.000000 6.434964 13.850242 4.325230 3.978051 9.668164 2.058635 1.306902 1.346688 4.173578 4.650334 3.443664 3.975487 5.615603 6.139344 6.522779 6.322077 7.835384 7.658272 8.327989 2.063243 0.000000 5.343884 4.488581 7.195921 7.313262 1.371931 8.478847 9.309878 10.517465 6.559326 7.952885 7.045246 8.336032 5.057269 7.438090 4.259572 4.735517 2.895447 3.567697 2.381505 9.294044 10.451577 0.000000 6.285043 3.986970 8.220295 8.455657 2.352506 9.725230 10.590264 11.712998 7.714019 8.887226 8.303245 9.376782 6.209557 8.197338 5.343363 5.892905 3.957273 4.686176 3.518792 10.476090 11.703172 1.386417 0.000000 5.214487 3.988618 7.322211 7.498741 2.417274 8.220338 9.079207 10.270329 6.617761 8.276102 6.798631 8.625988 5.213768 7.995000 4.344449 5.064193 3.137336 4.081884 2.953638 9.031594 10.221538 1.388644 2.410675 0.000000 7.011647 2.699640 9.238602 9.614076 3.627632 10.636639 11.558701 12.604173 8.769479 10.006795 9.218973 10.557954 7.297848 9.370891 6.306341 7.096005 4.944017 5.932760 4.710443 11.336033 12.656054 2.399028 1.385881 2.783331 0.000000 6.059279 2.699537 8.441144 8.779378 3.668247 9.274186 10.187122 11.268652 7.816026 9.460561 7.884541 9.891385 6.465593 9.186838 5.477206 6.421063 4.307524 5.466119 4.300612 10.008382 11.294153 2.397308 2.778252 1.385792 2.411096 0.000000 6.899370 1.731940 9.325570 9.746661 4.126396 10.422377 11.365522 12.389028 8.802815 10.254115 9.022255 10.778477 7.396292 9.806868 6.351079 7.310276 5.075480 6.246553 5.012489 11.111667 12.458174 2.756641 2.393125 2.396435 1.385496 1.386178 0.000000 4.689729 12.582722 2.033291 3.201372 7.992425 3.944331 4.530849 4.190276 3.159440 1.090853 4.111692 2.171515 4.233530 2.148318 4.848095 5.130274 6.080838 6.313777 6.719496 3.707736 4.606952 8.887384 9.787198 9.176033 10.862643 10.306973 11.088278 0.000000 2.762403 9.809194 2.684689 3.345146 6.268242 2.062535 3.254285 3.935572 2.175036 4.029777 1.088707 4.206479 2.746818 5.000121 2.971405 3.876095 4.180453 4.863238 4.984638 2.699223 4.098671 6.754628 7.988094 6.373339 8.781889 7.336057 8.481674 4.540999 0.000000 4.093333 10.292152 3.326921 2.675875 6.174536 2.062680 2.572797 4.214850 2.165749 4.321948 1.088353 3.883213 2.719488 5.289725 3.544470 3.271780 4.583198 4.359695 4.914221 3.309616 3.791864 6.865638 8.190794 6.546602 9.105452 7.655504 8.859055 5.024341 1.755863 0.000000 5.683282 13.202267 2.792389 2.076864 8.228345 3.033537 2.912251 3.443188 2.897694 2.180289 3.513454 1.094654 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9.442272 2.523418 5.145189 5.747404 4.298224 3.724594 1.767237 0.000000 5.448845 12.319463 3.369583 3.792269 7.254652 5.775453 6.242780 6.464868 4.061671 2.143909 5.490936 2.888957 4.443162 1.090503 5.054013 4.844689 5.896181 5.724902 6.195525 5.912508 6.600546 8.315439 9.003341 8.958824 10.210558 10.164143 10.729448 2.441604 5.985710 6.169558 3.669777 2.657719 1.762957 1.761315 0.000000 4.875576 9.942361 3.868454 2.337435 4.461281 4.619411 4.841264 6.535765 2.712769 4.080527 3.597913 3.499270 2.142075 4.152254 3.358884 1.080128 3.841320 2.118977 3.359456 5.728079 6.000780 5.651617 6.794772 5.989672 8.028654 7.357669 8.262216 5.149090 4.286845 3.308145 4.329812 3.575772 3.326727 4.835683 4.829505 0.000000 2.752211 5.885443 5.001997 5.780429 2.696465 6.563265 7.616070 8.402457 4.707184 5.921658 5.215454 6.620002 3.404500 5.566237 2.139787 3.842924 1.081802 3.390900 2.155719 7.126668 8.588257 2.678150 3.533932 2.822409 4.315552 3.744065 4.389939 6.710127 4.744570 5.400967 7.468153 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11.697064 9.312622 9.542108 10.817623 8.939848 4.931015 7.076530 11.751757 14.536486 2.494212 4.964675 0.000000 6.476544 2.870331 8.976852 9.234126 4.570080 9.511953 10.350990 11.562461 8.253332 10.130192 8.141785 10.459450 6.981789 10.030651 6.015681 6.999334 4.986766 6.147771 5.067164 10.331877 11.505853 3.388997 3.880758 2.151122 3.409444 1.082384 2.155629 10.944938 7.598365 7.802335 11.097232 11.026855 9.360519 9.823065 11.041512 7.907743 4.444112 6.518798 10.093496 12.417943 4.963472 2.486590 4.301275 0.000000 C19H17Cl2N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4127154 0.0651700 0.0620840 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= 710 710 710 710 710 MxSgAt= 44 MxSgA2= 44. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2689.2383159840 44 44 44 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 -0.0524479049 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 739 A 712 A 712 1142 739 105 105 2696.1551900091 44 44 44 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 -0.0531864767 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 739 A 712 A 712 1142 739 105 105 2695.2954737580 44 44 44 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 -0.0531992888 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 739 A 712 A 712 1142 739 105 105 2695.2662413613 44 44 44 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 -0.0532247151 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 739 A 712 A 712 1142 739 105 105 2696.9509611582 44 44 44 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 -0.0532111639 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 739 A 712 A 712 1142 739 105 105 2697.1873459341 44 44 44 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 -0.0531978214 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 739 A 712 A 712 1142 739 105 105 2696.9189015195 44 44 44 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 -0.0531791220 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 739 A 712 A 712 1142 739 105 105 2696.7792127336 44 44 44 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 -0.0531909487 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 739 A 712 A 712 1142 739 105 105 2696.4642048768 44 44 44 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 -0.0531699863 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 739 A 712 A 712 1142 739 105 105 2696.3023931439 44 44 44 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 -0.0531570238 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 739 A 712 A 712 1142 739 105 105 2696.2487627390 44 44 44 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 -0.0531534932 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 739 A 712 A 712 1142 739 105 105 2696.4261870167 44 44 44 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 -0.0531572996 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 739 A 712 A 712 1142 739 105 105 2696.8499310903 44 44 44 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 -0.0531563652 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 739 A 712 A 712 1142 739 105 105 2697.2082886660 44 44 44 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 -0.0531611100 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 739 A 712 A 712 1142 739 105 105 2696.6224382819 44 44 44 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 -0.0531582384 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 739 A 712 A 712 1142 739 105 105 2697.5094417212 44 44 44 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 -0.0531523715 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 739 A 712 A 712 1142 739 105 105 2697.6228748573 44 44 44 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 -0.0531600275 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 739 A 712 A 712 1142 739 105 105 2696.8452426401 44 44 44 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 -0.0531584829 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 739 A 712 A 712 1142 739 105 105 2697.6098523953 44 44 44 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 -0.0531651074 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 739 A 712 A 712 1142 739 105 105 2697.6691631739 44 44 44 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 -0.0531621034 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 739 A 712 A 712 1142 739 105 105 2696.9364856722 44 44 44 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 -0.0531588158 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 739 A 712 A 712 1142 739 105 105 2697.6738954870 44 44 44 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 -0.0531629730 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= 712 RedAO= T EigKep= 1.67D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 5.21D-07 NBFU= 709 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= 711 711 711 711 711 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.37149931368 -2044.62540735280 -0.253908039120 -2044.92735746105 -0.301950108246 -2044.94880224602 -0.021444784971 -2044.95994876047 -0.011146514456 -2044.96033605603 -0.000387295554 -2044.96039687285 -0.000060816822 -2044.96039935093 -0.000002478082 -2044.96039962179 -0.000000270858 -2044.96039965980 -0.000000038013 -2044.96039966215 -0.000000002351 -2044.96039966249 -0.000000000334 -2044.96039966239 0.000000000095 -2044.96039966256 -0.000000000168 -2044.96039966254 0.000000000022 -2044.96039966 15 2.039026413706e+03 -1.024617495516e+04 3.443272259740e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 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. 7.79768775e-01 1.37397639e+00 2.20370841e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 17 17 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000352188 0.000918588 0.016402430 -0.013715934 0.001489935 0.007078143 0.000554897 -0.001148166 0.015008555 0.000889987 0.005095944 -0.014941119 -0.000453231 -0.006472617 -0.010896914 -0.010960079 -0.004221720 0.004619918 0.000205067 0.006729722 -0.017627544 0.012734160 0.001975932 0.008743532 -0.013279428 0.006719527 -0.001241081 0.009703926 -0.008359031 -0.001705409 -0.008686033 0.003332586 0.000792541 0.013502630 -0.004536357 -0.000672002 0.000339072 -0.000045788 -0.001022010 -0.001814377 -0.004730151 -0.001131312 -0.001858870 -0.000465189 -0.006479615 0.002520351 0.001174030 -0.004520866 -0.003324094 -0.002438624 0.003432150 0.000535319 -0.000526025 -0.004736492 0.006622028 0.003801373 0.002232372 -0.007937118 -0.006748953 0.012933489 0.015545034 0.008045195 -0.005445829 -0.006479253 0.000125747 0.004549953 0.000512120 -0.004223209 -0.002152006 0.001946975 0.005013950 -0.000456010 -0.002731460 -0.004647179 0.000030286 -0.000375308 0.004859392 0.001653988 0.007064351 -0.000845091 -0.003715342 -0.000459667 0.001097742 0.000771183 0.000885805 -0.001606984 0.000632995 0.000911966 -0.001369049 -0.001651777 -0.001322773 0.001879610 0.001318525 -0.001356094 -0.000482375 -0.000535407 -0.001050903 0.002016881 -0.000892100 -0.000754042 0.000213338 0.002182764 0.002127473 -0.000692333 -0.000681837 0.001668577 0.000564873 0.000689144 -0.000429644 0.000083654 -0.000946525 -0.001460237 -0.000436321 -0.000463624 -0.000968894 -0.000655558 -0.000720904 0.000415095 0.000212883 -0.000303781 0.001453841 -0.000159065 -0.000581644 0.001505734 -0.000778139 -0.000558637 -0.001025819 -0.000530982 0.000419106 -0.000848964 0.000768005 0.000588715 0.017627544 0.005298356 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2044.96173760980 -2044.96628171222 -0.004544102416 -2044.96630804591 -0.000026333695 -2044.96632203828 -0.000013992365 -2044.96632327913 -0.000001240851 -2044.96632360739 -0.000000328268 -2044.96632362089 -0.000000013498 -2044.96632362343 -0.000000002536 -2044.96632362405 -0.000000000624 -2044.96632362374 0.000000000315 -2044.96632362376 -0.000000000023 -2044.96632362 11 2.038168659968e+03 -1.020309455528e+04 3.422329942515e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 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) PT150653.300S Tue Jul 6 11:00:53 2021 6.96131070e-01 1.43891170e+00 2.07174819e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2044.9663236 9.021E-9 5.004E-6 -10.4229914,7.4159128,3.0070786,-15.9515126,-5.3873679,-0.038983 C01 [X(C19H17Cl2N3O3)] -0.3333026 -1.3801163 -0.763004 0.000000721 -0.000007420 0.000000653 -0.000001029 -0.000011201 0.000006034 0.000001416 0.000003119 -0.000004420 0.000003485 0.000010309 -0.000002097 -0.000001712 0.000001408 -0.000001637 0.000006718 0.000004530 0.000011486 -0.000000062 -0.000005511 0.000008887 -0.000002315 -0.000000167 -0.000000307 -0.000011127 -0.000001524 0.000005543 0.000002078 0.000001218 -0.000006920 -0.000007884 0.000001125 0.000005214 0.000003572 0.000006118 -0.000003735 0.000005932 0.000002900 0.000001613 0.000003293 0.000001171 -0.000008622 0.000002097 -0.000002625 -0.000002500 -0.000005081 0.000003775 -0.000003622 -0.000001962 -0.000002333 0.000002081 0.000000812 0.000005769 -0.000000621 0.000002407 0.000001286 -0.000000339 -0.000000335 -0.000001025 -0.000009326 -0.000010732 0.000005883 0.000014592 0.000000304 -0.000000527 -0.000001054 0.000002876 -0.000003756 -0.000003640 0.000000110 -0.000003575 0.000003964 -0.000001731 -0.000006423 0.000001388 -0.000002378 -0.000005117 0.000006269 0.000006620 -0.000010324 -0.000000289 0.000002440 0.000000715 -0.000006352 -0.000002759 -0.000002489 0.000004311 -0.000000395 0.000001072 0.000006354 -0.000001706 0.000005188 -0.000002325 -0.000001260 0.000007403 -0.000004651 0.000002513 0.000003987 -0.000007477 0.000003964 0.000000408 -0.000010819 0.000001862 0.000005564 -0.000011475 -0.000002239 0.000008141 0.000000278 0.000002098 -0.000004992 -0.000001635 -0.000002569 0.000007105 -0.000000393 0.000001454 -0.000004661 0.000002733 -0.000003387 0.000005201 0.000006751 0.000003363 -0.000001553 -0.000005688 -0.000001343 -0.000002534 0.000005792 0.000003395 -0.000007102 -0.000003035 -0.000001522 -0.000008536 0.000009037 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES2-140 PAULAPLA Optimization difenoconazole_RR CONF47 water EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization difenoconazole_RR CONF47 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 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 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 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 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 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/difenoconazole_RR/water/CONF47/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7708 1.7672 1.4211 1.4504 1.4235 1.4418 1.3842 1.3948 1.3636 1.4524 1.3445 1.3207 1.3267 1.3633 1.5445 1.5336 1.5224 1.5201 1.0904 1.0878 1.088 1.0935 1.0896 1.4006 1.4004 1.0928 1.0924 1.0934 1.392 1.3879 1.0807 1.3913 1.0812 1.3908 1.0827 1.0776 1.0788 1.3893 1.3928 1.3939 1.0828 1.3916 1.0829 1.3905 1.0823 1.3924 1.0824 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 25 -15.3182 -133.0672 104.6271 30.3076 -91.8248 147.0335 -7.6028 109.8339 -129.4436 25.9365 -93.499 146.3959 29.0502 -153.7237 -127.1111 56.446 -172.2877 -0.7668 92.1511 -146.3279 -27.9074 -77.7058 43.8152 162.2357 1.0406 -179.8151 171.9362 -8.9194 0.2677 -179.0677 -0.8112 -179.9123 0.3282 179.6513 59.256 -61.2708 178.8605 -56.6517 -177.1785 62.9528 -177.0172 62.456 -57.4127 50.7159 -130.7559 168.8648 -12.607 -70.8836 107.6446 -33.4446 84.6484 -149.9786 86.615 -155.292 -29.919 -145.9676 -27.8746 97.4984 64.3985 -56.2012 -175.5793 -49.7153 -170.315 70.3068 -177.4354 61.9648 -57.4133 -1.0985 179.3157 -179.6642 0.7501 -178.8293 1.0961 -0.1957 179.7297 179.3853 -0.6956 -1.0024 178.9168 -0.0899 179.8009 179.985 -0.1242 177.8147 0.684 -2.1041 -179.2347 -177.4377 -0.1557 2.6701 179.952 -176.4771 3.5043 -0.0523 179.9291 176.7845 -3.4349 0.4696 -179.7498 -0.3685 -179.9969 179.6503 0.0219 -0.4546 179.9716 179.7656 0.1918 -179.6449 0.3816 -0.0178 -179.9913 -179.9402 0.0333 -0.368 179.6056 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00089 0.00264 0.00376 0.00457 0.00561 0.00736 0.00794 0.01103 0.01291 0.01404 0.01657 0.01721 0.01746 0.01803 0.01832 0.02070 0.02126 0.02337 0.02391 0.02517 0.02526 0.02645 0.02761 0.02804 0.02912 0.02996 0.03101 0.03439 0.03709 0.03795 0.04234 0.04294 0.04396 0.04462 0.05068 0.05360 0.05666 0.05817 0.06145 0.06532 0.07283 0.08335 0.08998 0.09199 0.09633 0.10377 0.10766 0.10865 0.11102 0.11145 0.11540 0.11698 0.11724 0.11951 0.12021 0.12176 0.12262 0.12296 0.14614 0.14781 0.15324 0.15445 0.16066 0.17476 0.17513 0.17891 0.18184 0.19338 0.19428 0.19773 0.20255 0.21092 0.21894 0.22072 0.22085 0.22581 0.23515 0.24182 0.24781 0.24982 0.25238 0.25566 0.27837 0.28785 0.28989 0.29450 0.30320 0.30639 0.31382 0.33167 0.33460 0.33550 0.33700 0.34136 0.34363 0.34475 0.34744 0.35022 0.35222 0.35892 0.35987 0.36073 0.36193 0.36249 0.36282 0.36518 0.36795 0.37174 0.37562 0.38766 0.39039 0.40005 0.40790 0.41229 0.41898 0.43399 0.45298 0.45861 0.46574 0.46763 0.48427 0.48800 0.50965 0.51815 0.53652 0.55004 Angle between quadratic step and forces= 73.33 degrees. 1 2 0.00013492 0.00000001 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 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 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 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 3.34631 3.33956 2.68557 2.74084 2.69001 2.72453 2.61572 2.63577 2.57674 2.74465 2.54080 2.49575 2.50716 2.57621 2.91871 2.89803 2.87695 2.87251 2.06058 2.05565 2.05605 2.06646 2.05906 2.64667 2.64647 2.06503 2.06433 2.06632 2.63051 2.62266 2.04228 2.62920 2.04320 2.62832 2.04605 2.03641 2.03860 2.62545 2.63199 2.63407 2.04625 2.62977 2.04648 2.62760 2.04526 2.63134 2.04541 1.89890 1.89871 2.08272 2.13067 1.90993 2.23147 1.79115 1.79094 1.85786 1.89998 1.96306 1.90820 1.91150 1.92170 1.76596 1.94649 1.85181 1.99790 1.94991 1.93956 1.94542 1.89365 1.89087 1.92337 1.90428 1.90562 1.79783 1.91953 1.88470 1.95314 1.98262 1.92075 2.16279 2.08428 2.03586 1.93754 1.92395 1.91320 1.89847 1.89606 1.89384 2.13448 2.01384 2.13485 2.13545 2.06991 2.07783 2.07673 2.09907 2.10739 2.07988 2.11334 2.08997 2.13669 2.04198 2.10350 1.92767 2.14221 2.21319 2.00493 2.12473 2.15346 2.05508 2.10898 2.11740 2.08543 2.09017 2.10758 2.08406 2.09653 2.10259 2.07717 2.10020 2.10580 2.07822 2.09935 2.10559 2.08004 2.07911 2.12404 -0.26735 -2.32246 1.82609 0.52897 -1.60265 2.56622 -0.13269 1.91696 -2.25922 0.45268 -1.63187 2.55509 0.50702 -2.68299 -2.21851 0.98517 -3.00699 -0.01338 1.60834 -2.55390 -0.48708 -1.35622 0.76472 2.83155 0.01816 -3.13837 3.00085 -0.15567 0.00467 -3.12532 -0.01416 -3.14006 0.00573 3.13551 1.03421 -1.06938 3.12171 -0.98876 -3.09235 1.09873 -3.08953 1.09006 -1.00204 0.88516 -2.28212 2.94725 -0.22003 -1.23715 1.87875 -0.58372 1.47739 -2.61762 1.51172 -2.71036 -0.52219 -2.54761 -0.48650 1.70167 1.12397 -0.98090 -3.06444 -0.86770 -2.97256 1.22709 -3.09683 1.08149 -1.00205 -0.01917 3.12965 -3.13573 0.01309 -3.12116 0.01913 -0.00342 3.13687 3.13086 -0.01214 -0.01749 3.12269 -0.00157 3.13812 3.14133 -0.00217 3.10345 0.01194 -0.03672 -3.12824 -3.09687 -0.00272 0.04660 3.14075 -3.08011 0.06116 -0.00091 3.14036 3.08547 -0.05995 0.00820 -3.13723 -0.00643 -3.14154 3.13549 0.00038 -0.00793 3.14110 3.13750 0.00335 -3.13539 0.00666 -0.00031 -3.14144 -3.14055 0.00058 -0.00642 3.13471 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0.00000 0.00001 0.00002 -0.00002 0.00000 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00002 -0.00001 -0.00000 -0.00002 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -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 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00002 0.00002 -0.00002 -0.00000 0.00003 -0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00005 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00004 -0.00003 0.00003 -0.00002 0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00003 0.00001 -0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00002 -0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00011 -0.00005 -0.00008 0.00002 -0.00000 0.00001 0.00017 0.00015 0.00014 -0.00016 -0.00017 -0.00018 -0.00017 -0.00016 0.00008 0.00008 -0.00010 -0.00005 0.00022 0.00027 0.00028 0.00017 0.00021 0.00022 0.00004 0.00002 0.00009 0.00007 0.00005 -0.00000 -0.00000 0.00001 -0.00003 0.00002 -0.00003 -0.00008 -0.00010 0.00000 -0.00005 -0.00007 0.00000 -0.00005 -0.00007 0.00004 0.00001 0.00005 0.00002 0.00001 -0.00002 0.00009 0.00009 0.00008 0.00011 0.00011 0.00010 0.00010 0.00010 0.00009 -0.00000 -0.00001 -0.00001 -0.00002 -0.00003 -0.00003 -0.00001 -0.00002 -0.00002 -0.00004 -0.00005 -0.00001 -0.00002 0.00003 0.00003 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00000 0.00002 0.00001 -0.00003 -0.00002 -0.00003 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 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0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00011 -0.00005 -0.00008 0.00002 -0.00000 0.00001 0.00017 0.00015 0.00014 -0.00016 -0.00017 -0.00018 -0.00017 -0.00016 0.00008 0.00008 -0.00010 -0.00005 0.00022 0.00027 0.00028 0.00017 0.00021 0.00022 0.00004 0.00002 0.00009 0.00007 0.00005 -0.00000 -0.00000 0.00001 -0.00003 0.00002 -0.00003 -0.00008 -0.00010 0.00000 -0.00005 -0.00007 0.00000 -0.00005 -0.00007 0.00004 0.00001 0.00005 0.00002 0.00001 -0.00002 0.00009 0.00009 0.00008 0.00011 0.00011 0.00010 0.00010 0.00010 0.00009 -0.00000 -0.00001 -0.00001 -0.00002 -0.00003 -0.00003 -0.00001 -0.00002 -0.00002 -0.00004 -0.00005 -0.00001 -0.00002 0.00003 0.00003 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00000 0.00002 0.00001 -0.00003 -0.00002 -0.00003 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 3.34632 3.33958 2.68555 2.74084 2.69004 2.72454 2.61572 2.63577 2.57673 2.74467 2.54078 2.49575 2.50716 2.57619 2.91871 2.89802 2.87696 2.87251 2.06058 2.05565 2.05605 2.06646 2.05906 2.64667 2.64647 2.06503 2.06432 2.06632 2.63052 2.62265 2.04228 2.62920 2.04319 2.62832 2.04605 2.03640 2.03860 2.62546 2.63198 2.63407 2.04625 2.62978 2.04648 2.62760 2.04526 2.63134 2.04541 1.89891 1.89873 2.08274 2.13065 1.90993 2.23150 1.79114 1.79093 1.85785 1.89998 1.96308 1.90815 1.91151 1.92172 1.76597 1.94650 1.85180 1.99790 1.94991 1.93955 1.94540 1.89369 1.89084 1.92340 1.90426 1.90562 1.79785 1.91952 1.88471 1.95314 1.98259 1.92075 2.16278 2.08429 2.03584 1.93754 1.92396 1.91320 1.89847 1.89605 1.89384 2.13448 2.01382 2.13486 2.13545 2.06990 2.07784 2.07672 2.09908 2.10739 2.07989 2.11334 2.08995 2.13671 2.04196 2.10350 1.92768 2.14222 2.21318 2.00493 2.12473 2.15346 2.05508 2.10898 2.11741 2.08544 2.09016 2.10759 2.08405 2.09653 2.10260 2.07716 2.10021 2.10580 2.07822 2.09936 2.10558 2.08004 2.07909 2.12405 -0.26747 -2.32251 1.82600 0.52898 -1.60265 2.56623 -0.13252 1.91711 -2.25907 0.45252 -1.63204 2.55491 0.50685 -2.68314 -2.21843 0.98525 -3.00709 -0.01344 1.60856 -2.55363 -0.48680 -1.35606 0.76493 2.83177 0.01820 -3.13834 3.00094 -0.15560 0.00473 -3.12532 -0.01416 -3.14005 0.00570 3.13553 1.03418 -1.06946 3.12160 -0.98876 -3.09240 1.09866 -3.08953 1.09001 -1.00211 0.88520 -2.28211 2.94730 -0.22001 -1.23714 1.87873 -0.58363 1.47748 -2.61754 1.51183 -2.71025 -0.52208 -2.54752 -0.48641 1.70176 1.12396 -0.98090 -3.06444 -0.86772 -2.97259 1.22706 -3.09685 1.08147 -1.00207 -0.01921 3.12960 -3.13574 0.01307 -3.12113 0.01916 -0.00341 3.13688 3.13087 -0.01214 -0.01748 3.12270 -0.00156 3.13813 3.14135 -0.00215 3.10347 0.01194 -0.03670 -3.12823 -3.09690 -0.00274 0.04657 3.14074 -3.08010 0.06117 -0.00091 3.14036 3.08546 -0.05996 0.00819 -3.13723 -0.00643 -3.14154 3.13549 0.00038 -0.00793 3.14109 3.13750 0.00334 -3.13540 0.00665 -0.00031 -3.14144 -3.14054 0.00059 -0.00641 3.13472 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.000524 0.000135 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.028405e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7708 1.7672 1.4211 1.4504 1.4235 1.4418 1.3842 1.3948 1.3636 1.4524 1.3445 1.3207 1.3267 1.3633 1.5445 1.5336 1.5224 1.5201 1.0904 1.0878 1.088 1.0935 1.0896 1.4006 1.4004 1.0928 1.0924 1.0934 1.392 1.3879 1.0807 1.3913 1.0812 1.3908 1.0827 1.0776 1.0788 1.3893 1.3928 1.3939 1.0828 1.3916 1.0829 1.3905 1.0823 1.3924 1.0824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 108.799 108.7882 119.331 122.0783 109.4311 127.8541 102.6251 102.6132 106.4475 108.8606 112.475 109.3319 109.5207 110.1055 101.182 111.5258 106.1008 114.471 111.7218 111.1283 111.4645 108.4983 108.339 110.2009 109.1072 109.1837 103.0082 109.9811 107.9853 111.9065 113.5958 110.0506 123.9185 119.4202 116.646 111.0128 110.2345 109.6184 108.7743 108.636 108.5088 122.2965 115.3843 122.318 122.3521 118.5969 119.051 118.9877 120.268 120.7443 119.1684 121.0853 119.7462 122.4232 116.9967 120.5215 110.4474 122.7397 126.8066 114.8739 121.7382 123.3844 117.7477 120.8358 121.3183 119.4866 119.7578 120.7555 119.4076 120.1226 120.4694 119.0129 120.3328 120.6532 119.0734 120.284 120.6412 119.1775 119.124 121.6985 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 -15.3182 -133.0672 104.6271 30.3076 -91.8248 147.0335 -7.6028 109.8339 -129.4436 25.9365 -93.499 146.3959 29.0502 -153.7237 -127.1111 56.446 -172.2877 -0.7668 92.1511 -146.3279 -27.9074 -77.7058 43.8152 162.2357 1.0406 -179.8151 171.9362 -8.9194 0.2677 -179.0677 -0.8112 -179.9123 0.3282 179.6513 59.256 -61.2708 178.8605 -56.6517 -177.1785 62.9528 -177.0172 62.456 -57.4127 50.7159 -130.7559 168.8648 -12.607 -70.8836 107.6446 -33.4446 84.6484 -149.9786 86.615 -155.292 -29.919 -145.9676 -27.8746 97.4984 64.3985 -56.2012 -175.5793 -49.7153 -170.315 70.3068 -177.4354 61.9648 -57.4133 -1.0985 179.3157 -179.6642 0.7501 -178.8293 1.0961 -0.1957 179.7297 179.3853 -0.6956 -1.0024 178.9168 -0.0899 179.8009 179.985 -0.1242 177.8147 0.684 -2.1041 -179.2347 -177.4377 -0.1557 2.6701 179.952 -176.4771 3.5043 -0.0523 179.9291 176.7845 -3.4349 0.4696 -179.7498 -0.3685 -179.9969 179.6503 0.0219 -0.4546 179.9716 179.7656 0.1918 -179.6449 0.3816 -0.0178 -179.9913 -179.9402 0.0333 -0.368 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 739 A 712 A 712 1142 739 105 105 2697.6738954870 44 44 44 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 -0.0531629730 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 8.082527 0.000000 3.062776 10.799022 0.000000 4.600765 11.355328 2.278494 0.000000 5.109568 5.912405 6.442045 6.300221 0.000000 4.531266 11.821621 2.864494 2.850165 7.860234 0.000000 5.804379 12.789326 3.893075 3.123210 8.589366 1.363551 0.000000 6.115736 13.787680 4.085952 4.386176 9.925879 2.194163 2.262163 0.000000 3.210396 10.322276 1.421142 1.423490 5.729479 2.477245 3.323064 4.295155 0.000000 4.360839 11.862318 1.450390 2.320465 7.092126 3.664093 4.344460 4.421382 2.334893 0.000000 3.439151 10.436371 2.413357 2.422293 6.438601 1.452407 2.464201 3.601356 1.544514 3.530409 0.000000 5.224519 12.436331 2.297348 1.441759 7.368879 3.264036 3.479707 4.086621 2.329589 1.522419 3.330603 0.000000 2.783432 8.969832 2.457191 2.416003 4.197676 3.816443 4.638204 5.776376 1.533572 3.316711 2.523054 3.495781 0.000000 4.627260 11.498571 2.456038 3.129146 6.532450 5.041512 5.723817 5.940783 3.164210 1.520067 4.614054 2.558433 3.509056 0.000000 1.770792 7.819770 3.051697 3.741538 3.684598 4.587406 5.619423 6.498986 2.590456 4.123756 3.232678 4.665478 1.400556 4.147339 0.000000 4.050147 9.014132 3.598334 2.714469 3.638992 4.721993 5.240305 6.708012 2.534372 4.076640 3.498575 3.911380 1.400449 3.997287 2.383717 0.000000 2.680816 6.623904 4.382654 4.849499 2.432457 5.902538 6.864972 7.871664 3.873024 5.315445 4.496210 5.833167 2.446181 5.051188 1.392006 2.773885 0.000000 4.540512 8.015579 4.783318 4.095278 2.366060 6.002571 6.546837 8.041955 3.831426 5.279340 4.686647 5.240253 2.442852 4.931370 2.772373 1.387852 2.415727 0.000000 3.989632 6.745530 5.092511 4.979714 1.384181 6.497246 7.253657 8.546839 4.347941 5.798595 5.086688 6.063878 2.815305 5.388430 2.398037 2.396278 1.391314 1.390847 0.000000 4.796002 12.495520 3.034692 3.710603 8.761937 1.344535 2.210623 1.326733 3.259447 3.721245 2.512759 3.653168 4.663796 5.191967 5.253415 5.729988 6.627557 7.011012 7.388875 0.000000 6.563185 13.886947 4.440712 4.018128 9.762698 2.095406 1.320695 1.363272 4.244493 4.698084 3.491765 3.928041 5.687445 6.178147 6.611338 6.383346 7.924205 7.726020 8.403754 2.099680 0.000000 5.332978 4.519368 7.228136 7.343029 1.394787 8.546992 9.372260 10.619450 6.583304 8.042428 7.098190 8.430073 5.071089 7.548948 4.250244 4.765736 2.876853 3.605601 2.398510 9.393090 10.538520 0.000000 6.092848 4.025156 8.104739 8.410111 2.383293 9.682161 10.572445 11.686855 7.630225 8.847400 8.248206 9.382938 6.126550 8.184925 5.204663 5.873945 3.819193 4.705424 3.486427 10.435323 11.694384 1.389331 0.000000 5.351944 4.024385 7.482161 7.581108 2.424211 8.379659 9.191022 10.490368 6.728028 8.472569 6.937349 8.778204 5.304917 8.212162 4.447005 5.128087 3.230528 4.126475 3.009492 9.263208 10.381452 1.392787 2.425228 0.000000 6.790610 2.729907 9.119124 9.564113 3.662015 10.580757 11.522558 12.573456 8.678970 9.966964 9.149203 10.556185 7.211904 9.369813 6.162023 7.080710 4.810971 5.959050 4.688146 11.291169 12.634648 2.404081 1.393888 2.799489 0.000000 6.124874 2.730803 8.562390 8.837118 3.686874 9.394608 10.261373 11.460638 7.889637 9.628536 7.978761 10.015627 6.521034 9.387470 5.528742 6.469864 4.351004 5.509305 4.340435 10.208335 11.421584 2.404134 2.798393 1.391616 2.430432 0.000000 6.787313 1.767222 9.306606 9.734654 4.145365 10.432495 11.363135 12.451542 8.774512 10.302834 9.010649 10.822897 7.362442 9.897519 6.281439 7.314959 5.010461 6.272926 5.010067 11.169564 12.491528 2.752150 2.399242 2.399732 1.390468 1.392445 0.000000 4.856329 12.618251 2.042016 3.228437 8.073392 3.929735 4.610882 4.140196 3.187457 1.090412 4.109595 2.176129 4.285334 2.166684 4.951262 5.144509 6.182611 6.341323 6.783386 3.605870 4.663798 8.961122 9.716435 9.368942 10.787682 10.468155 11.114492 0.000000 2.734610 9.823657 2.682019 3.362206 6.377621 2.072524 3.277473 3.980023 2.174667 4.033866 1.087803 4.174385 2.783121 5.031014 2.993158 3.958919 4.233737 4.966018 5.069169 2.736580 4.143427 6.842049 7.940687 6.580477 8.718201 7.490686 8.499334 4.509366 0.000000 4.059762 10.269035 3.346655 2.689087 6.233099 2.070672 2.576310 4.243258 2.160892 4.338703 1.088017 3.868117 2.725880 5.307644 3.520859 3.336446 4.580803 4.429826 4.947789 3.338454 3.816032 6.902890 8.151698 6.633646 9.049500 7.701889 8.832205 5.025105 1.773392 0.000000 5.730970 13.174180 2.770573 2.086131 8.284382 2.860636 2.845687 3.203103 2.865647 2.180780 3.402777 1.093523 4.253500 3.470985 5.386058 4.768749 6.638103 6.138601 6.948481 3.066548 3.011087 9.293141 10.292184 9.531432 11.421259 10.733410 11.602927 2.384510 4.266932 3.963326 0.000000 6.073269 12.951194 3.240162 2.058166 7.597798 4.267773 4.279838 4.983943 3.196769 2.198410 4.294705 1.089606 4.093325 2.686146 5.319786 4.185699 6.345933 5.417534 6.378626 4.691350 4.696277 8.766425 9.679196 9.228875 10.923301 10.520322 11.285091 2.804782 5.179065 4.687444 1.788869 0.000000 4.558504 10.865910 2.764979 2.876106 5.624662 5.199116 5.822410 6.424715 2.992057 2.167024 4.533647 2.756316 2.942126 1.092767 3.677132 3.124793 4.407245 3.956941 4.521993 5.609070 6.479686 6.732954 7.409138 7.447381 8.655323 8.682601 9.207689 3.075868 5.003679 5.040644 3.816163 2.751343 0.000000 4.254027 11.084310 2.690282 3.954405 6.494107 5.507880 6.373129 6.376826 3.632841 2.156977 5.000978 3.487709 3.793047 1.092394 4.060373 4.461838 4.886435 5.234327 5.414981 5.518127 6.795034 7.373712 7.875051 8.072399 8.985552 9.152650 9.552170 2.520611 5.195546 5.782788 4.307319 3.751476 1.776471 0.000000 5.708646 12.453118 3.392008 3.760133 7.352673 5.764756 6.287408 6.404977 4.085909 2.149968 5.506841 2.891109 4.507619 1.093450 5.215371 4.821130 6.057512 5.722007 6.278712 5.839871 6.612284 8.431697 9.012549 9.168754 10.233513 10.365712 10.835135 2.483236 6.008034 6.173113 3.712881 2.663130 1.775792 1.774072 0.000000 4.919339 9.997072 3.837094 2.296660 4.497308 4.652518 4.902524 6.530815 2.699005 4.036925 3.653772 3.494394 2.139649 4.056568 3.365176 1.080730 3.854595 2.133253 3.372394 5.723922 6.034204 5.697867 6.810406 6.051018 8.047935 7.411375 8.288601 5.109741 4.360965 3.391597 4.319229 3.585298 3.190567 4.749355 4.711108 0.000000 2.777184 5.795288 5.072348 5.825135 2.697089 6.621713 7.676100 8.523363 4.739646 6.070088 5.240591 6.738338 3.419988 5.769137 2.150334 3.855027 1.081213 3.398555 2.154717 7.234079 8.688283 2.622364 3.323027 2.916313 4.106130 3.776372 4.276926 6.843763 4.789641 5.384512 7.513243 7.294887 5.221879 5.428036 6.779917 4.935741 0.000000 5.622719 8.337123 5.692098 4.699096 2.573641 6.789794 7.176086 8.813652 4.690668 6.029828 5.537277 5.825244 3.423935 5.598313 3.855070 2.156409 3.393359 1.082721 2.145011 7.861336 8.377215 3.891249 4.931547 4.478829 6.215990 5.861042 6.586592 7.113212 5.914469 5.161150 6.732517 5.832682 4.552344 5.991268 6.258248 2.471728 4.289389 0.000000 4.229780 12.093294 2.859908 4.170667 8.655685 2.129844 3.236535 2.152815 3.423342 3.708747 2.833281 4.063669 4.683381 5.073329 5.013249 5.909770 6.380939 7.111784 7.304707 1.077620 3.156447 9.189781 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8.235786 4.799792 7.976686 4.110192 4.602414 3.111281 3.740102 2.862790 8.593062 9.583676 2.150938 3.402482 1.082948 3.882372 2.153545 3.387455 8.988754 5.902134 5.788674 8.922230 8.717957 7.211038 7.950696 8.950281 5.459815 3.074649 4.118926 8.504923 10.458358 4.287104 0.000000 7.556265 2.869819 9.895990 10.435039 4.534032 11.503748 12.477809 13.450885 9.550078 10.690164 10.084975 11.358343 8.092683 9.997832 7.017434 7.975613 5.682644 6.848892 5.586936 12.159691 13.562652 3.388480 2.153620 3.881780 1.082307 3.409769 2.153908 11.476943 9.637560 10.038868 12.249156 11.697064 9.312622 9.542108 10.817623 8.939848 4.931015 7.076530 11.751757 14.536486 2.494212 4.964675 0.000000 6.476544 2.870331 8.976852 9.234126 4.570080 9.511953 10.350990 11.562461 8.253332 10.130192 8.141785 10.459450 6.981789 10.030651 6.015681 6.999334 4.986766 6.147771 5.067164 10.331877 11.505853 3.388997 3.880758 2.151122 3.409444 1.082384 2.155629 10.944938 7.598365 7.802335 11.097232 11.026855 9.360519 9.823065 11.041512 7.907743 4.444112 6.518798 10.093496 12.417943 4.963472 2.486590 4.301275 0.000000 C19H17Cl2N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4127154 0.0651700 0.0620840 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= 712 RedAO= T EigKep= 1.67D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 5.21D-07 NBFU= 709 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= 711 711 711 711 711 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.96632362375 -2044.96632362 1 2.038168660848e+03 -1.020309455523e+04 3.422329941590e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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. 13694 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= 720000000 NMat= 132 IRICut= 330 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 6.34D-14 1.00D-09 XBig12= 3.40D+02 8.58D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 6.34D-14 1.00D-09 XBig12= 5.33D+01 8.79D-01. 132 vectors produced by pass 2 Test12= 6.34D-14 1.00D-09 XBig12= 4.01D-01 4.51D-02. 132 vectors produced by pass 3 Test12= 6.34D-14 1.00D-09 XBig12= 1.99D-03 3.22D-03. 132 vectors produced by pass 4 Test12= 6.34D-14 1.00D-09 XBig12= 5.99D-06 2.19D-04. 126 vectors produced by pass 5 Test12= 6.34D-14 1.00D-09 XBig12= 1.33D-08 9.91D-06. 60 vectors produced by pass 6 Test12= 6.34D-14 1.00D-09 XBig12= 1.92D-11 2.84D-07. 3 vectors produced by pass 7 Test12= 6.34D-14 1.00D-09 XBig12= 2.35D-14 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 849 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 390.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 478.475 -11.096 351.053 25.912 -27.932 341.720 480.786 -12.002 378.481 28.511 -37.491 375.764 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT83974.900S Tue Jul 6 12:28:29 2021 6.96130685e-01 1.43891237e+00 2.07173919e-01 4.78474744e+02 -1.10961970e+01 3.51053338e+02 2.59123271e+01 -2.79321779e+01 3.41719505e+02 -0.0011 -0.0005 0.0009 1.9454 3.3847 7.9956 13.8694 21.2708 31.1689 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 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AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 6-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/water/CONF4 #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 difenoconazole_RR CONF47 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 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 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 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 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 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 739 A 712 A 712 1142 739 105 105 2697.6738954870 44 44 44 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 -0.0531629730 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.082527 0.000000 3.062776 10.799022 0.000000 4.600765 11.355328 2.278494 0.000000 5.109568 5.912405 6.442045 6.300221 0.000000 4.531266 11.821621 2.864494 2.850165 7.860234 0.000000 5.804379 12.789326 3.893075 3.123210 8.589366 1.363551 0.000000 6.115736 13.787680 4.085952 4.386176 9.925879 2.194163 2.262163 0.000000 3.210396 10.322276 1.421142 1.423490 5.729479 2.477245 3.323064 4.295155 0.000000 4.360839 11.862318 1.450390 2.320465 7.092126 3.664093 4.344460 4.421382 2.334893 0.000000 3.439151 10.436371 2.413357 2.422293 6.438601 1.452407 2.464201 3.601356 1.544514 3.530409 0.000000 5.224519 12.436331 2.297348 1.441759 7.368879 3.264036 3.479707 4.086621 2.329589 1.522419 3.330603 0.000000 2.783432 8.969832 2.457191 2.416003 4.197676 3.816443 4.638204 5.776376 1.533572 3.316711 2.523054 3.495781 0.000000 4.627260 11.498571 2.456038 3.129146 6.532450 5.041512 5.723817 5.940783 3.164210 1.520067 4.614054 2.558433 3.509056 0.000000 1.770792 7.819770 3.051697 3.741538 3.684598 4.587406 5.619423 6.498986 2.590456 4.123756 3.232678 4.665478 1.400556 4.147339 0.000000 4.050147 9.014132 3.598334 2.714469 3.638992 4.721993 5.240305 6.708012 2.534372 4.076640 3.498575 3.911380 1.400449 3.997287 2.383717 0.000000 2.680816 6.623904 4.382654 4.849499 2.432457 5.902538 6.864972 7.871664 3.873024 5.315445 4.496210 5.833167 2.446181 5.051188 1.392006 2.773885 0.000000 4.540512 8.015579 4.783318 4.095278 2.366060 6.002571 6.546837 8.041955 3.831426 5.279340 4.686647 5.240253 2.442852 4.931370 2.772373 1.387852 2.415727 0.000000 3.989632 6.745530 5.092511 4.979714 1.384181 6.497246 7.253657 8.546839 4.347941 5.798595 5.086688 6.063878 2.815305 5.388430 2.398037 2.396278 1.391314 1.390847 0.000000 4.796002 12.495520 3.034692 3.710603 8.761937 1.344535 2.210623 1.326733 3.259447 3.721245 2.512759 3.653168 4.663796 5.191967 5.253415 5.729988 6.627557 7.011012 7.388875 0.000000 6.563185 13.886947 4.440712 4.018128 9.762698 2.095406 1.320695 1.363272 4.244493 4.698084 3.491765 3.928041 5.687445 6.178147 6.611338 6.383346 7.924205 7.726020 8.403754 2.099680 0.000000 5.332978 4.519368 7.228136 7.343029 1.394787 8.546992 9.372260 10.619450 6.583304 8.042428 7.098190 8.430073 5.071089 7.548948 4.250244 4.765736 2.876853 3.605601 2.398510 9.393090 10.538520 0.000000 6.092848 4.025156 8.104739 8.410111 2.383293 9.682161 10.572445 11.686855 7.630225 8.847400 8.248206 9.382938 6.126550 8.184925 5.204663 5.873945 3.819193 4.705424 3.486427 10.435323 11.694384 1.389331 0.000000 5.351944 4.024385 7.482161 7.581108 2.424211 8.379659 9.191022 10.490368 6.728028 8.472569 6.937349 8.778204 5.304917 8.212162 4.447005 5.128087 3.230528 4.126475 3.009492 9.263208 10.381452 1.392787 2.425228 0.000000 6.790610 2.729907 9.119124 9.564113 3.662015 10.580757 11.522558 12.573456 8.678970 9.966964 9.149203 10.556185 7.211904 9.369813 6.162023 7.080710 4.810971 5.959050 4.688146 11.291169 12.634648 2.404081 1.393888 2.799489 0.000000 6.124874 2.730803 8.562390 8.837118 3.686874 9.394608 10.261373 11.460638 7.889637 9.628536 7.978761 10.015627 6.521034 9.387470 5.528742 6.469864 4.351004 5.509305 4.340435 10.208335 11.421584 2.404134 2.798393 1.391616 2.430432 0.000000 6.787313 1.767222 9.306606 9.734654 4.145365 10.432495 11.363135 12.451542 8.774512 10.302834 9.010649 10.822897 7.362442 9.897519 6.281439 7.314959 5.010461 6.272926 5.010067 11.169564 12.491528 2.752150 2.399242 2.399732 1.390468 1.392445 0.000000 4.856329 12.618251 2.042016 3.228437 8.073392 3.929735 4.610882 4.140196 3.187457 1.090412 4.109595 2.176129 4.285334 2.166684 4.951262 5.144509 6.182611 6.341323 6.783386 3.605870 4.663798 8.961122 9.716435 9.368942 10.787682 10.468155 11.114492 0.000000 2.734610 9.823657 2.682019 3.362206 6.377621 2.072524 3.277473 3.980023 2.174667 4.033866 1.087803 4.174385 2.783121 5.031014 2.993158 3.958919 4.233737 4.966018 5.069169 2.736580 4.143427 6.842049 7.940687 6.580477 8.718201 7.490686 8.499334 4.509366 0.000000 4.059762 10.269035 3.346655 2.689087 6.233099 2.070672 2.576310 4.243258 2.160892 4.338703 1.088017 3.868117 2.725880 5.307644 3.520859 3.336446 4.580803 4.429826 4.947789 3.338454 3.816032 6.902890 8.151698 6.633646 9.049500 7.701889 8.832205 5.025105 1.773392 0.000000 5.730970 13.174180 2.770573 2.086131 8.284382 2.860636 2.845687 3.203103 2.865647 2.180780 3.402777 1.093523 4.253500 3.470985 5.386058 4.768749 6.638103 6.138601 6.948481 3.066548 3.011087 9.293141 10.292184 9.531432 11.421259 10.733410 11.602927 2.384510 4.266932 3.963326 0.000000 6.073269 12.951194 3.240162 2.058166 7.597798 4.267773 4.279838 4.983943 3.196769 2.198410 4.294705 1.089606 4.093325 2.686146 5.319786 4.185699 6.345933 5.417534 6.378626 4.691350 4.696277 8.766425 9.679196 9.228875 10.923301 10.520322 11.285091 2.804782 5.179065 4.687444 1.788869 0.000000 4.558504 10.865910 2.764979 2.876106 5.624662 5.199116 5.822410 6.424715 2.992057 2.167024 4.533647 2.756316 2.942126 1.092767 3.677132 3.124793 4.407245 3.956941 4.521993 5.609070 6.479686 6.732954 7.409138 7.447381 8.655323 8.682601 9.207689 3.075868 5.003679 5.040644 3.816163 2.751343 0.000000 4.254027 11.084310 2.690282 3.954405 6.494107 5.507880 6.373129 6.376826 3.632841 2.156977 5.000978 3.487709 3.793047 1.092394 4.060373 4.461838 4.886435 5.234327 5.414981 5.518127 6.795034 7.373712 7.875051 8.072399 8.985552 9.152650 9.552170 2.520611 5.195546 5.782788 4.307319 3.751476 1.776471 0.000000 5.708646 12.453118 3.392008 3.760133 7.352673 5.764756 6.287408 6.404977 4.085909 2.149968 5.506841 2.891109 4.507619 1.093450 5.215371 4.821130 6.057512 5.722007 6.278712 5.839871 6.612284 8.431697 9.012549 9.168754 10.233513 10.365712 10.835135 2.483236 6.008034 6.173113 3.712881 2.663130 1.775792 1.774072 0.000000 4.919339 9.997072 3.837094 2.296660 4.497308 4.652518 4.902524 6.530815 2.699005 4.036925 3.653772 3.494394 2.139649 4.056568 3.365176 1.080730 3.854595 2.133253 3.372394 5.723922 6.034204 5.697867 6.810406 6.051018 8.047935 7.411375 8.288601 5.109741 4.360965 3.391597 4.319229 3.585298 3.190567 4.749355 4.711108 0.000000 2.777184 5.795288 5.072348 5.825135 2.697089 6.621713 7.676100 8.523363 4.739646 6.070088 5.240591 6.738338 3.419988 5.769137 2.150334 3.855027 1.081213 3.398555 2.154717 7.234079 8.688283 2.622364 3.323027 2.916313 4.106130 3.776372 4.276926 6.843763 4.789641 5.384512 7.513243 7.294887 5.221879 5.428036 6.779917 4.935741 0.000000 5.622719 8.337123 5.692098 4.699096 2.573641 6.789794 7.176086 8.813652 4.690668 6.029828 5.537277 5.825244 3.423935 5.598313 3.855070 2.156409 3.393359 1.082721 2.145011 7.861336 8.377215 3.891249 4.931547 4.478829 6.215990 5.861042 6.586592 7.113212 5.914469 5.161150 6.732517 5.832682 4.552344 5.991268 6.258248 2.471728 4.289389 0.000000 4.229780 12.093294 2.859908 4.170667 8.655685 2.129844 3.236535 2.152815 3.423342 3.708747 2.833281 4.063669 4.683381 5.073329 5.013249 5.909770 6.380939 7.111784 7.304707 1.077620 3.156447 9.189781 10.140133 9.082514 10.933171 9.950408 10.828750 3.476963 2.693940 3.810127 3.656782 5.132195 5.580753 5.185004 5.786835 6.076485 6.858823 8.045920 0.000000 7.629160 14.856771 5.412322 4.749739 10.630899 3.135740 2.099269 2.154241 5.179288 5.502137 4.480332 4.572287 6.605049 6.951165 7.602921 7.175373 8.892114 8.517917 9.287528 3.141227 1.078778 11.451203 12.631903 11.289724 13.596049 12.350628 13.448506 5.428300 5.179533 4.670589 3.580701 5.171244 7.248503 7.640973 7.269462 6.708088 9.691291 9.086933 4.169458 0.000000 6.403463 4.888190 8.164468 8.471063 2.593759 9.986265 10.867213 11.933377 7.783551 8.751252 8.581002 9.334926 6.291022 7.921039 5.455814 5.968891 4.120002 4.793706 3.692438 10.703159 11.957218 2.143861 1.082829 3.400414 2.158501 3.881091 3.388570 9.613177 8.347549 8.550786 10.303217 9.536695 7.135005 7.586730 8.659243 6.856159 3.728932 4.944876 10.400795 12.884819 0.000000 5.106149 4.884222 7.042127 6.957862 2.664769 7.630703 8.362387 9.778000 6.145180 8.075104 6.206498 8.235786 4.799792 7.976686 4.110192 4.602414 3.111281 3.740102 2.862790 8.593062 9.583676 2.150938 3.402482 1.082948 3.882372 2.153545 3.387455 8.988754 5.902134 5.788674 8.922230 8.717957 7.211038 7.950696 8.950281 5.459815 3.074649 4.118926 8.504923 10.458358 4.287104 0.000000 7.556265 2.869819 9.895990 10.435039 4.534032 11.503748 12.477809 13.450885 9.550078 10.690164 10.084975 11.358343 8.092683 9.997832 7.017434 7.975613 5.682644 6.848892 5.586936 12.159691 13.562652 3.388480 2.153620 3.881780 1.082307 3.409769 2.153908 11.476943 9.637560 10.038868 12.249156 11.697064 9.312622 9.542108 10.817623 8.939848 4.931015 7.076530 11.751757 14.536486 2.494212 4.964675 0.000000 6.476544 2.870331 8.976852 9.234126 4.570080 9.511953 10.350990 11.562461 8.253332 10.130192 8.141785 10.459450 6.981789 10.030651 6.015681 6.999334 4.986766 6.147771 5.067164 10.331877 11.505853 3.388997 3.880758 2.151122 3.409444 1.082384 2.155629 10.944938 7.598365 7.802335 11.097232 11.026855 9.360519 9.823065 11.041512 7.907743 4.444112 6.518798 10.093496 12.417943 4.963472 2.486590 4.301275 0.000000 C19H17Cl2N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4127154 0.0651700 0.0620840 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= 712 RedAO= T EigKep= 1.67D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 5.21D-07 NBFU= 709 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= 711 711 711 711 711 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.96632362370 -2044.96632362 1 2.038168660655e+03 -1.020309455785e+04 3.422329944402e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 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. PT716.400S Tue Jul 6 12:29:19 2021 GINC-CIBELES2-140 PAULAPLA 06-Jul-2021 0 Wavefunction difenoconazole_RR CONF47 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9663236 RMSD=6.575e-09 Dipole=-0.333303,-1.3801164,-0.7630028 Quadrupole=-10.4229847,7.415911,3.0070738,-15.9515122,-5.3873665,-0.038983 PG=C01 [X(C19H17Cl2N3O3)] 0 0.3405511907 -0.1749959012 2.0946870657 0 -7.6300365456 -0.8196614427 0.9193660069 0 3.1547833431 -0.2667967755 0.8895865024 0 3.4404298211 0.4974620521 -1.2378175524 0 -2.5011677303 -1.4736843746 -1.9482973093 0 3.7024548353 2.5404460343 0.7322070962 0 4.44540466 3.252175022 -0.1626335698 0 5.628727783 2.8750922461 1.7281163657 0 2.5510615069 0.5221703685 -0.1266297417 0 4.2134794923 -1.0616574893 0.2971413524 0 2.411515071 1.9729911285 0.3844184352 0 4.6632955786 -0.1541176341 -0.8394305877 0 1.181757005 -0.0201818901 -0.5540675143 0 3.7059863861 -2.4236612974 -0.1478307072 0 0.1535933609 -0.3400497762 0.3415446361 0 0.9031962897 -0.1885634279 -1.9161651505 0 -1.0826301684 -0.8175372671 -0.0844114002 0 -0.3231553472 -0.6519388639 -2.3716618175 0 -1.3153252199 -0.964060652 -1.4482799676 0 4.4301375944 2.3174645524 1.8405980951 0 5.5840579228 3.428220619 0.4828994044 0 -3.6801943074 -1.296029612 -1.2245809182 0 -4.4405261195 -2.4234498498 -0.9398724604 0 -4.1138581643 -0.0213954793 -0.8680729253 0 -5.6617374907 -2.2795895473 -0.2834640679 0 -5.3282635164 0.1265709602 -0.2048084536 0 -6.0868863061 -1.006170672 0.0785485493 0 4.9827977657 -1.1600558581 1.0636046327 0 1.7735156696 2.0013237016 1.2650261653 0 1.9681115191 2.5851516363 -0.3981625273 0 5.3909701882 0.5899493754 -0.5038018972 0 5.0525924143 -0.6950143014 -1.7014751679 0 2.9679492333 -2.3246875808 -0.9476088167 0 3.2455918188 -2.9483101094 0.6924704782 0 4.5419704529 -3.024539776 -0.5162161387 0 1.6728646188 0.053162466 -2.6353007435 0 -1.8470766549 -1.0707493073 0.6370645774 0 -0.5175336353 -0.7714205471 -3.430069266 0 4.0497955757 1.7696479271 2.6870623399 0 6.4031343884 3.9798893438 0.0486902084 0 -4.0795594643 -3.402358686 -1.229630065 0 -3.5074660789 0.8445194065 -1.103141271 0 -6.2650988394 -3.1485442415 -0.0548570625 0 -5.6787013155 1.1104593664 0.0792905071 Gaussian 16 6-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/water/CONF4 #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 difenoconazole_RR CONF47 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 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 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 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 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 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 739 A 712 A 712 1142 739 105 105 2697.6738954870 44 44 44 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 -0.0531629730 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.082527 0.000000 3.062776 10.799022 0.000000 4.600765 11.355328 2.278494 0.000000 5.109568 5.912405 6.442045 6.300221 0.000000 4.531266 11.821621 2.864494 2.850165 7.860234 0.000000 5.804379 12.789326 3.893075 3.123210 8.589366 1.363551 0.000000 6.115736 13.787680 4.085952 4.386176 9.925879 2.194163 2.262163 0.000000 3.210396 10.322276 1.421142 1.423490 5.729479 2.477245 3.323064 4.295155 0.000000 4.360839 11.862318 1.450390 2.320465 7.092126 3.664093 4.344460 4.421382 2.334893 0.000000 3.439151 10.436371 2.413357 2.422293 6.438601 1.452407 2.464201 3.601356 1.544514 3.530409 0.000000 5.224519 12.436331 2.297348 1.441759 7.368879 3.264036 3.479707 4.086621 2.329589 1.522419 3.330603 0.000000 2.783432 8.969832 2.457191 2.416003 4.197676 3.816443 4.638204 5.776376 1.533572 3.316711 2.523054 3.495781 0.000000 4.627260 11.498571 2.456038 3.129146 6.532450 5.041512 5.723817 5.940783 3.164210 1.520067 4.614054 2.558433 3.509056 0.000000 1.770792 7.819770 3.051697 3.741538 3.684598 4.587406 5.619423 6.498986 2.590456 4.123756 3.232678 4.665478 1.400556 4.147339 0.000000 4.050147 9.014132 3.598334 2.714469 3.638992 4.721993 5.240305 6.708012 2.534372 4.076640 3.498575 3.911380 1.400449 3.997287 2.383717 0.000000 2.680816 6.623904 4.382654 4.849499 2.432457 5.902538 6.864972 7.871664 3.873024 5.315445 4.496210 5.833167 2.446181 5.051188 1.392006 2.773885 0.000000 4.540512 8.015579 4.783318 4.095278 2.366060 6.002571 6.546837 8.041955 3.831426 5.279340 4.686647 5.240253 2.442852 4.931370 2.772373 1.387852 2.415727 0.000000 3.989632 6.745530 5.092511 4.979714 1.384181 6.497246 7.253657 8.546839 4.347941 5.798595 5.086688 6.063878 2.815305 5.388430 2.398037 2.396278 1.391314 1.390847 0.000000 4.796002 12.495520 3.034692 3.710603 8.761937 1.344535 2.210623 1.326733 3.259447 3.721245 2.512759 3.653168 4.663796 5.191967 5.253415 5.729988 6.627557 7.011012 7.388875 0.000000 6.563185 13.886947 4.440712 4.018128 9.762698 2.095406 1.320695 1.363272 4.244493 4.698084 3.491765 3.928041 5.687445 6.178147 6.611338 6.383346 7.924205 7.726020 8.403754 2.099680 0.000000 5.332978 4.519368 7.228136 7.343029 1.394787 8.546992 9.372260 10.619450 6.583304 8.042428 7.098190 8.430073 5.071089 7.548948 4.250244 4.765736 2.876853 3.605601 2.398510 9.393090 10.538520 0.000000 6.092848 4.025156 8.104739 8.410111 2.383293 9.682161 10.572445 11.686855 7.630225 8.847400 8.248206 9.382938 6.126550 8.184925 5.204663 5.873945 3.819193 4.705424 3.486427 10.435323 11.694384 1.389331 0.000000 5.351944 4.024385 7.482161 7.581108 2.424211 8.379659 9.191022 10.490368 6.728028 8.472569 6.937349 8.778204 5.304917 8.212162 4.447005 5.128087 3.230528 4.126475 3.009492 9.263208 10.381452 1.392787 2.425228 0.000000 6.790610 2.729907 9.119124 9.564113 3.662015 10.580757 11.522558 12.573456 8.678970 9.966964 9.149203 10.556185 7.211904 9.369813 6.162023 7.080710 4.810971 5.959050 4.688146 11.291169 12.634648 2.404081 1.393888 2.799489 0.000000 6.124874 2.730803 8.562390 8.837118 3.686874 9.394608 10.261373 11.460638 7.889637 9.628536 7.978761 10.015627 6.521034 9.387470 5.528742 6.469864 4.351004 5.509305 4.340435 10.208335 11.421584 2.404134 2.798393 1.391616 2.430432 0.000000 6.787313 1.767222 9.306606 9.734654 4.145365 10.432495 11.363135 12.451542 8.774512 10.302834 9.010649 10.822897 7.362442 9.897519 6.281439 7.314959 5.010461 6.272926 5.010067 11.169564 12.491528 2.752150 2.399242 2.399732 1.390468 1.392445 0.000000 4.856329 12.618251 2.042016 3.228437 8.073392 3.929735 4.610882 4.140196 3.187457 1.090412 4.109595 2.176129 4.285334 2.166684 4.951262 5.144509 6.182611 6.341323 6.783386 3.605870 4.663798 8.961122 9.716435 9.368942 10.787682 10.468155 11.114492 0.000000 2.734610 9.823657 2.682019 3.362206 6.377621 2.072524 3.277473 3.980023 2.174667 4.033866 1.087803 4.174385 2.783121 5.031014 2.993158 3.958919 4.233737 4.966018 5.069169 2.736580 4.143427 6.842049 7.940687 6.580477 8.718201 7.490686 8.499334 4.509366 0.000000 4.059762 10.269035 3.346655 2.689087 6.233099 2.070672 2.576310 4.243258 2.160892 4.338703 1.088017 3.868117 2.725880 5.307644 3.520859 3.336446 4.580803 4.429826 4.947789 3.338454 3.816032 6.902890 8.151698 6.633646 9.049500 7.701889 8.832205 5.025105 1.773392 0.000000 5.730970 13.174180 2.770573 2.086131 8.284382 2.860636 2.845687 3.203103 2.865647 2.180780 3.402777 1.093523 4.253500 3.470985 5.386058 4.768749 6.638103 6.138601 6.948481 3.066548 3.011087 9.293141 10.292184 9.531432 11.421259 10.733410 11.602927 2.384510 4.266932 3.963326 0.000000 6.073269 12.951194 3.240162 2.058166 7.597798 4.267773 4.279838 4.983943 3.196769 2.198410 4.294705 1.089606 4.093325 2.686146 5.319786 4.185699 6.345933 5.417534 6.378626 4.691350 4.696277 8.766425 9.679196 9.228875 10.923301 10.520322 11.285091 2.804782 5.179065 4.687444 1.788869 0.000000 4.558504 10.865910 2.764979 2.876106 5.624662 5.199116 5.822410 6.424715 2.992057 2.167024 4.533647 2.756316 2.942126 1.092767 3.677132 3.124793 4.407245 3.956941 4.521993 5.609070 6.479686 6.732954 7.409138 7.447381 8.655323 8.682601 9.207689 3.075868 5.003679 5.040644 3.816163 2.751343 0.000000 4.254027 11.084310 2.690282 3.954405 6.494107 5.507880 6.373129 6.376826 3.632841 2.156977 5.000978 3.487709 3.793047 1.092394 4.060373 4.461838 4.886435 5.234327 5.414981 5.518127 6.795034 7.373712 7.875051 8.072399 8.985552 9.152650 9.552170 2.520611 5.195546 5.782788 4.307319 3.751476 1.776471 0.000000 5.708646 12.453118 3.392008 3.760133 7.352673 5.764756 6.287408 6.404977 4.085909 2.149968 5.506841 2.891109 4.507619 1.093450 5.215371 4.821130 6.057512 5.722007 6.278712 5.839871 6.612284 8.431697 9.012549 9.168754 10.233513 10.365712 10.835135 2.483236 6.008034 6.173113 3.712881 2.663130 1.775792 1.774072 0.000000 4.919339 9.997072 3.837094 2.296660 4.497308 4.652518 4.902524 6.530815 2.699005 4.036925 3.653772 3.494394 2.139649 4.056568 3.365176 1.080730 3.854595 2.133253 3.372394 5.723922 6.034204 5.697867 6.810406 6.051018 8.047935 7.411375 8.288601 5.109741 4.360965 3.391597 4.319229 3.585298 3.190567 4.749355 4.711108 0.000000 2.777184 5.795288 5.072348 5.825135 2.697089 6.621713 7.676100 8.523363 4.739646 6.070088 5.240591 6.738338 3.419988 5.769137 2.150334 3.855027 1.081213 3.398555 2.154717 7.234079 8.688283 2.622364 3.323027 2.916313 4.106130 3.776372 4.276926 6.843763 4.789641 5.384512 7.513243 7.294887 5.221879 5.428036 6.779917 4.935741 0.000000 5.622719 8.337123 5.692098 4.699096 2.573641 6.789794 7.176086 8.813652 4.690668 6.029828 5.537277 5.825244 3.423935 5.598313 3.855070 2.156409 3.393359 1.082721 2.145011 7.861336 8.377215 3.891249 4.931547 4.478829 6.215990 5.861042 6.586592 7.113212 5.914469 5.161150 6.732517 5.832682 4.552344 5.991268 6.258248 2.471728 4.289389 0.000000 4.229780 12.093294 2.859908 4.170667 8.655685 2.129844 3.236535 2.152815 3.423342 3.708747 2.833281 4.063669 4.683381 5.073329 5.013249 5.909770 6.380939 7.111784 7.304707 1.077620 3.156447 9.189781 10.140133 9.082514 10.933171 9.950408 10.828750 3.476963 2.693940 3.810127 3.656782 5.132195 5.580753 5.185004 5.786835 6.076485 6.858823 8.045920 0.000000 7.629160 14.856771 5.412322 4.749739 10.630899 3.135740 2.099269 2.154241 5.179288 5.502137 4.480332 4.572287 6.605049 6.951165 7.602921 7.175373 8.892114 8.517917 9.287528 3.141227 1.078778 11.451203 12.631903 11.289724 13.596049 12.350628 13.448506 5.428300 5.179533 4.670589 3.580701 5.171244 7.248503 7.640973 7.269462 6.708088 9.691291 9.086933 4.169458 0.000000 6.403463 4.888190 8.164468 8.471063 2.593759 9.986265 10.867213 11.933377 7.783551 8.751252 8.581002 9.334926 6.291022 7.921039 5.455814 5.968891 4.120002 4.793706 3.692438 10.703159 11.957218 2.143861 1.082829 3.400414 2.158501 3.881091 3.388570 9.613177 8.347549 8.550786 10.303217 9.536695 7.135005 7.586730 8.659243 6.856159 3.728932 4.944876 10.400795 12.884819 0.000000 5.106149 4.884222 7.042127 6.957862 2.664769 7.630703 8.362387 9.778000 6.145180 8.075104 6.206498 8.235786 4.799792 7.976686 4.110192 4.602414 3.111281 3.740102 2.862790 8.593062 9.583676 2.150938 3.402482 1.082948 3.882372 2.153545 3.387455 8.988754 5.902134 5.788674 8.922230 8.717957 7.211038 7.950696 8.950281 5.459815 3.074649 4.118926 8.504923 10.458358 4.287104 0.000000 7.556265 2.869819 9.895990 10.435039 4.534032 11.503748 12.477809 13.450885 9.550078 10.690164 10.084975 11.358343 8.092683 9.997832 7.017434 7.975613 5.682644 6.848892 5.586936 12.159691 13.562652 3.388480 2.153620 3.881780 1.082307 3.409769 2.153908 11.476943 9.637560 10.038868 12.249156 11.697064 9.312622 9.542108 10.817623 8.939848 4.931015 7.076530 11.751757 14.536486 2.494212 4.964675 0.000000 6.476544 2.870331 8.976852 9.234126 4.570080 9.511953 10.350990 11.562461 8.253332 10.130192 8.141785 10.459450 6.981789 10.030651 6.015681 6.999334 4.986766 6.147771 5.067164 10.331877 11.505853 3.388997 3.880758 2.151122 3.409444 1.082384 2.155629 10.944938 7.598365 7.802335 11.097232 11.026855 9.360519 9.823065 11.041512 7.907743 4.444112 6.518798 10.093496 12.417943 4.963472 2.486590 4.301275 0.000000 C19H17Cl2N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4127154 0.0651700 0.0620840 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= 712 RedAO= T EigKep= 1.67D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 5.21D-07 NBFU= 709 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= 711 711 711 711 711 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.96632362370 -2044.96632362 1 2.038168660655e+03 -1.020309455785e+04 3.422329944402e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.6674 265.64 0.0256 0.000 103 107 0.13322 104 107 0.10322 105 106 0.66134 -2044.79480016 2 Singlet-A 4.9433 250.81 0.3766 0.000 103 106 -0.12701 105 107 0.64241 105 108 -0.18137 3 Singlet-A 5.0215 246.91 0.0781 0.000 101 107 0.18051 103 107 -0.10175 103 109 0.11805 104 106 -0.21513 104 107 -0.16804 104 109 0.10850 105 107 0.24435 105 108 0.51351 4 Singlet-A 5.2848 234.61 0.0014 0.000 103 106 -0.12715 104 106 0.50781 104 107 0.11659 105 108 0.34565 105 109 0.26802 5 Singlet-A 5.3810 230.41 0.0124 0.000 103 106 0.16934 103 107 -0.16225 104 106 -0.24943 104 107 0.19431 105 109 0.54606 105 110 -0.10008 6 Singlet-A 5.4864 225.98 0.0353 0.000 101 107 0.10957 103 106 -0.15405 103 107 0.20566 103 108 0.20551 104 106 -0.11053 104 107 0.39445 104 108 -0.35441 105 106 -0.18528 105 108 0.13264 7 Singlet-A 5.5858 221.96 0.2124 0.000 102 106 0.11154 103 106 0.53019 103 107 0.23768 103 108 0.10857 104 106 0.24014 104 108 -0.13601 104 109 0.10223 8 Singlet-A 5.6407 219.80 0.0073 0.000 104 107 -0.10313 104 108 -0.16957 104 110 0.13453 105 109 0.16929 105 110 0.53847 105 111 0.22873 105 112 -0.13100 9 Singlet-A 5.6975 217.61 0.0223 0.000 101 106 -0.12430 102 106 0.36030 102 107 -0.12420 103 106 -0.17509 103 108 -0.10046 104 107 -0.28955 104 108 -0.28741 104 109 -0.13244 105 110 -0.19064 105 111 -0.16604 10 Singlet-A 5.7088 217.18 0.0030 0.000 100 106 0.18465 101 106 0.11754 102 106 0.46708 102 108 -0.19833 103 107 -0.16485 104 107 0.28925 104 108 0.15780 105 109 -0.12582 PT40352.300S Tue Jul 6 13:11:29 2021 GINC-CIBELES2-140 PAULAPLA 06-Jul-2021 0 Electronic spectrum difenoconazole_RR CONF47 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9663236 RMSD=8.123e-09 PG=C01 [X(C19H17Cl2N3O3)] 0 0.3405511907 -0.1749959012 2.0946870657 0 -7.6300365456 -0.8196614427 0.9193660069 0 3.1547833431 -0.2667967755 0.8895865024 0 3.4404298211 0.4974620521 -1.2378175524 0 -2.5011677303 -1.4736843746 -1.9482973093 0 3.7024548353 2.5404460343 0.7322070962 0 4.44540466 3.252175022 -0.1626335698 0 5.628727783 2.8750922461 1.7281163657 0 2.5510615069 0.5221703685 -0.1266297417 0 4.2134794923 -1.0616574893 0.2971413524 0 2.411515071 1.9729911285 0.3844184352 0 4.6632955786 -0.1541176341 -0.8394305877 0 1.181757005 -0.0201818901 -0.5540675143 0 3.7059863861 -2.4236612974 -0.1478307072 0 0.1535933609 -0.3400497762 0.3415446361 0 0.9031962897 -0.1885634279 -1.9161651505 0 -1.0826301684 -0.8175372671 -0.0844114002 0 -0.3231553472 -0.6519388639 -2.3716618175 0 -1.3153252199 -0.964060652 -1.4482799676 0 4.4301375944 2.3174645524 1.8405980951 0 5.5840579228 3.428220619 0.4828994044 0 -3.6801943074 -1.296029612 -1.2245809182 0 -4.4405261195 -2.4234498498 -0.9398724604 0 -4.1138581643 -0.0213954793 -0.8680729253 0 -5.6617374907 -2.2795895473 -0.2834640679 0 -5.3282635164 0.1265709602 -0.2048084536 0 -6.0868863061 -1.006170672 0.0785485493 0 4.9827977657 -1.1600558581 1.0636046327 0 1.7735156696 2.0013237016 1.2650261653 0 1.9681115191 2.5851516363 -0.3981625273 0 5.3909701882 0.5899493754 -0.5038018972 0 5.0525924143 -0.6950143014 -1.7014751679 0 2.9679492333 -2.3246875808 -0.9476088167 0 3.2455918188 -2.9483101094 0.6924704782 0 4.5419704529 -3.024539776 -0.5162161387 0 1.6728646188 0.053162466 -2.6353007435 0 -1.8470766549 -1.0707493073 0.6370645774 0 -0.5175336353 -0.7714205471 -3.430069266 0 4.0497955757 1.7696479271 2.6870623399 0 6.4031343884 3.9798893438 0.0486902084 0 -4.0795594643 -3.402358686 -1.229630065 0 -3.5074660789 0.8445194065 -1.103141271 0 -6.2650988394 -3.1485442415 -0.0548570625 0 -5.6787013155 1.1104593664 0.0792905071 Gaussian 16 6-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/water/CONF4 #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 difenoconazole_RR CONF47 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 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 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 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 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 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 1384 A 1222 A 1222 1787 1384 105 105 2697.6738954870 44 44 44 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 -0.0531629730 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.082527 0.000000 3.062776 10.799022 0.000000 4.600765 11.355328 2.278494 0.000000 5.109568 5.912405 6.442045 6.300221 0.000000 4.531266 11.821621 2.864494 2.850165 7.860234 0.000000 5.804379 12.789326 3.893075 3.123210 8.589366 1.363551 0.000000 6.115736 13.787680 4.085952 4.386176 9.925879 2.194163 2.262163 0.000000 3.210396 10.322276 1.421142 1.423490 5.729479 2.477245 3.323064 4.295155 0.000000 4.360839 11.862318 1.450390 2.320465 7.092126 3.664093 4.344460 4.421382 2.334893 0.000000 3.439151 10.436371 2.413357 2.422293 6.438601 1.452407 2.464201 3.601356 1.544514 3.530409 0.000000 5.224519 12.436331 2.297348 1.441759 7.368879 3.264036 3.479707 4.086621 2.329589 1.522419 3.330603 0.000000 2.783432 8.969832 2.457191 2.416003 4.197676 3.816443 4.638204 5.776376 1.533572 3.316711 2.523054 3.495781 0.000000 4.627260 11.498571 2.456038 3.129146 6.532450 5.041512 5.723817 5.940783 3.164210 1.520067 4.614054 2.558433 3.509056 0.000000 1.770792 7.819770 3.051697 3.741538 3.684598 4.587406 5.619423 6.498986 2.590456 4.123756 3.232678 4.665478 1.400556 4.147339 0.000000 4.050147 9.014132 3.598334 2.714469 3.638992 4.721993 5.240305 6.708012 2.534372 4.076640 3.498575 3.911380 1.400449 3.997287 2.383717 0.000000 2.680816 6.623904 4.382654 4.849499 2.432457 5.902538 6.864972 7.871664 3.873024 5.315445 4.496210 5.833167 2.446181 5.051188 1.392006 2.773885 0.000000 4.540512 8.015579 4.783318 4.095278 2.366060 6.002571 6.546837 8.041955 3.831426 5.279340 4.686647 5.240253 2.442852 4.931370 2.772373 1.387852 2.415727 0.000000 3.989632 6.745530 5.092511 4.979714 1.384181 6.497246 7.253657 8.546839 4.347941 5.798595 5.086688 6.063878 2.815305 5.388430 2.398037 2.396278 1.391314 1.390847 0.000000 4.796002 12.495520 3.034692 3.710603 8.761937 1.344535 2.210623 1.326733 3.259447 3.721245 2.512759 3.653168 4.663796 5.191967 5.253415 5.729988 6.627557 7.011012 7.388875 0.000000 6.563185 13.886947 4.440712 4.018128 9.762698 2.095406 1.320695 1.363272 4.244493 4.698084 3.491765 3.928041 5.687445 6.178147 6.611338 6.383346 7.924205 7.726020 8.403754 2.099680 0.000000 5.332978 4.519368 7.228136 7.343029 1.394787 8.546992 9.372260 10.619450 6.583304 8.042428 7.098190 8.430073 5.071089 7.548948 4.250244 4.765736 2.876853 3.605601 2.398510 9.393090 10.538520 0.000000 6.092848 4.025156 8.104739 8.410111 2.383293 9.682161 10.572445 11.686855 7.630225 8.847400 8.248206 9.382938 6.126550 8.184925 5.204663 5.873945 3.819193 4.705424 3.486427 10.435323 11.694384 1.389331 0.000000 5.351944 4.024385 7.482161 7.581108 2.424211 8.379659 9.191022 10.490368 6.728028 8.472569 6.937349 8.778204 5.304917 8.212162 4.447005 5.128087 3.230528 4.126475 3.009492 9.263208 10.381452 1.392787 2.425228 0.000000 6.790610 2.729907 9.119124 9.564113 3.662015 10.580757 11.522558 12.573456 8.678970 9.966964 9.149203 10.556185 7.211904 9.369813 6.162023 7.080710 4.810971 5.959050 4.688146 11.291169 12.634648 2.404081 1.393888 2.799489 0.000000 6.124874 2.730803 8.562390 8.837118 3.686874 9.394608 10.261373 11.460638 7.889637 9.628536 7.978761 10.015627 6.521034 9.387470 5.528742 6.469864 4.351004 5.509305 4.340435 10.208335 11.421584 2.404134 2.798393 1.391616 2.430432 0.000000 6.787313 1.767222 9.306606 9.734654 4.145365 10.432495 11.363135 12.451542 8.774512 10.302834 9.010649 10.822897 7.362442 9.897519 6.281439 7.314959 5.010461 6.272926 5.010067 11.169564 12.491528 2.752150 2.399242 2.399732 1.390468 1.392445 0.000000 4.856329 12.618251 2.042016 3.228437 8.073392 3.929735 4.610882 4.140196 3.187457 1.090412 4.109595 2.176129 4.285334 2.166684 4.951262 5.144509 6.182611 6.341323 6.783386 3.605870 4.663798 8.961122 9.716435 9.368942 10.787682 10.468155 11.114492 0.000000 2.734610 9.823657 2.682019 3.362206 6.377621 2.072524 3.277473 3.980023 2.174667 4.033866 1.087803 4.174385 2.783121 5.031014 2.993158 3.958919 4.233737 4.966018 5.069169 2.736580 4.143427 6.842049 7.940687 6.580477 8.718201 7.490686 8.499334 4.509366 0.000000 4.059762 10.269035 3.346655 2.689087 6.233099 2.070672 2.576310 4.243258 2.160892 4.338703 1.088017 3.868117 2.725880 5.307644 3.520859 3.336446 4.580803 4.429826 4.947789 3.338454 3.816032 6.902890 8.151698 6.633646 9.049500 7.701889 8.832205 5.025105 1.773392 0.000000 5.730970 13.174180 2.770573 2.086131 8.284382 2.860636 2.845687 3.203103 2.865647 2.180780 3.402777 1.093523 4.253500 3.470985 5.386058 4.768749 6.638103 6.138601 6.948481 3.066548 3.011087 9.293141 10.292184 9.531432 11.421259 10.733410 11.602927 2.384510 4.266932 3.963326 0.000000 6.073269 12.951194 3.240162 2.058166 7.597798 4.267773 4.279838 4.983943 3.196769 2.198410 4.294705 1.089606 4.093325 2.686146 5.319786 4.185699 6.345933 5.417534 6.378626 4.691350 4.696277 8.766425 9.679196 9.228875 10.923301 10.520322 11.285091 2.804782 5.179065 4.687444 1.788869 0.000000 4.558504 10.865910 2.764979 2.876106 5.624662 5.199116 5.822410 6.424715 2.992057 2.167024 4.533647 2.756316 2.942126 1.092767 3.677132 3.124793 4.407245 3.956941 4.521993 5.609070 6.479686 6.732954 7.409138 7.447381 8.655323 8.682601 9.207689 3.075868 5.003679 5.040644 3.816163 2.751343 0.000000 4.254027 11.084310 2.690282 3.954405 6.494107 5.507880 6.373129 6.376826 3.632841 2.156977 5.000978 3.487709 3.793047 1.092394 4.060373 4.461838 4.886435 5.234327 5.414981 5.518127 6.795034 7.373712 7.875051 8.072399 8.985552 9.152650 9.552170 2.520611 5.195546 5.782788 4.307319 3.751476 1.776471 0.000000 5.708646 12.453118 3.392008 3.760133 7.352673 5.764756 6.287408 6.404977 4.085909 2.149968 5.506841 2.891109 4.507619 1.093450 5.215371 4.821130 6.057512 5.722007 6.278712 5.839871 6.612284 8.431697 9.012549 9.168754 10.233513 10.365712 10.835135 2.483236 6.008034 6.173113 3.712881 2.663130 1.775792 1.774072 0.000000 4.919339 9.997072 3.837094 2.296660 4.497308 4.652518 4.902524 6.530815 2.699005 4.036925 3.653772 3.494394 2.139649 4.056568 3.365176 1.080730 3.854595 2.133253 3.372394 5.723922 6.034204 5.697867 6.810406 6.051018 8.047935 7.411375 8.288601 5.109741 4.360965 3.391597 4.319229 3.585298 3.190567 4.749355 4.711108 0.000000 2.777184 5.795288 5.072348 5.825135 2.697089 6.621713 7.676100 8.523363 4.739646 6.070088 5.240591 6.738338 3.419988 5.769137 2.150334 3.855027 1.081213 3.398555 2.154717 7.234079 8.688283 2.622364 3.323027 2.916313 4.106130 3.776372 4.276926 6.843763 4.789641 5.384512 7.513243 7.294887 5.221879 5.428036 6.779917 4.935741 0.000000 5.622719 8.337123 5.692098 4.699096 2.573641 6.789794 7.176086 8.813652 4.690668 6.029828 5.537277 5.825244 3.423935 5.598313 3.855070 2.156409 3.393359 1.082721 2.145011 7.861336 8.377215 3.891249 4.931547 4.478829 6.215990 5.861042 6.586592 7.113212 5.914469 5.161150 6.732517 5.832682 4.552344 5.991268 6.258248 2.471728 4.289389 0.000000 4.229780 12.093294 2.859908 4.170667 8.655685 2.129844 3.236535 2.152815 3.423342 3.708747 2.833281 4.063669 4.683381 5.073329 5.013249 5.909770 6.380939 7.111784 7.304707 1.077620 3.156447 9.189781 10.140133 9.082514 10.933171 9.950408 10.828750 3.476963 2.693940 3.810127 3.656782 5.132195 5.580753 5.185004 5.786835 6.076485 6.858823 8.045920 0.000000 7.629160 14.856771 5.412322 4.749739 10.630899 3.135740 2.099269 2.154241 5.179288 5.502137 4.480332 4.572287 6.605049 6.951165 7.602921 7.175373 8.892114 8.517917 9.287528 3.141227 1.078778 11.451203 12.631903 11.289724 13.596049 12.350628 13.448506 5.428300 5.179533 4.670589 3.580701 5.171244 7.248503 7.640973 7.269462 6.708088 9.691291 9.086933 4.169458 0.000000 6.403463 4.888190 8.164468 8.471063 2.593759 9.986265 10.867213 11.933377 7.783551 8.751252 8.581002 9.334926 6.291022 7.921039 5.455814 5.968891 4.120002 4.793706 3.692438 10.703159 11.957218 2.143861 1.082829 3.400414 2.158501 3.881091 3.388570 9.613177 8.347549 8.550786 10.303217 9.536695 7.135005 7.586730 8.659243 6.856159 3.728932 4.944876 10.400795 12.884819 0.000000 5.106149 4.884222 7.042127 6.957862 2.664769 7.630703 8.362387 9.778000 6.145180 8.075104 6.206498 8.235786 4.799792 7.976686 4.110192 4.602414 3.111281 3.740102 2.862790 8.593062 9.583676 2.150938 3.402482 1.082948 3.882372 2.153545 3.387455 8.988754 5.902134 5.788674 8.922230 8.717957 7.211038 7.950696 8.950281 5.459815 3.074649 4.118926 8.504923 10.458358 4.287104 0.000000 7.556265 2.869819 9.895990 10.435039 4.534032 11.503748 12.477809 13.450885 9.550078 10.690164 10.084975 11.358343 8.092683 9.997832 7.017434 7.975613 5.682644 6.848892 5.586936 12.159691 13.562652 3.388480 2.153620 3.881780 1.082307 3.409769 2.153908 11.476943 9.637560 10.038868 12.249156 11.697064 9.312622 9.542108 10.817623 8.939848 4.931015 7.076530 11.751757 14.536486 2.494212 4.964675 0.000000 6.476544 2.870331 8.976852 9.234126 4.570080 9.511953 10.350990 11.562461 8.253332 10.130192 8.141785 10.459450 6.981789 10.030651 6.015681 6.999334 4.986766 6.147771 5.067164 10.331877 11.505853 3.388997 3.880758 2.151122 3.409444 1.082384 2.155629 10.944938 7.598365 7.802335 11.097232 11.026855 9.360519 9.823065 11.041512 7.907743 4.444112 6.518798 10.093496 12.417943 4.963472 2.486590 4.301275 0.000000 C19H17Cl2N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4127154 0.0651700 0.0620840 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= 1222 RedAO= T EigKep= 1.12D-06 NBF= 1222 NBsUse= 1217 1.00D-06 EigRej= 9.49D-07 NBFU= 1217 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= 1322 1322 1322 1322 1322 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.97122622752 -2045.05393607485 -0.082709847328 -2045.05386735418 0.000068720672 -2045.05447611074 -0.000608756556 -2045.05452382606 -0.000047715326 -2045.05453019824 -0.000006372180 -2045.05453072048 -0.000000522236 -2045.05453075734 -0.000000036865 -2045.05453076365 -0.000000006303 -2045.05453076372 -0.000000000074 -2045.05453076422 -0.000000000504 -2045.05453076416 0.000000000059 -2045.05453076 12 2.037754752609e+03 -1.020323095511e+04 3.422792042568e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2827289734 LenY= 2825372894 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. PT31010S Tue Jul 6 13:43:53 2021 GINC-CIBELES2-140 PAULAPLA 06-Jul-2021 0 Single Point difenoconazole_RR CONF47 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2045.0545308 RMSD=4.709e-09 Dipole=-0.3404749,-1.3714173,-0.7895449 Quadrupole=-11.019761,7.5364589,3.4833021,-15.6635793,-4.9020517,0.0261249 PG=C01 [X(C19H17Cl2N3O3)] 0 0.3405511907 -0.1749959012 2.0946870657 0 -7.6300365456 -0.8196614427 0.9193660069 0 3.1547833431 -0.2667967755 0.8895865024 0 3.4404298211 0.4974620521 -1.2378175524 0 -2.5011677303 -1.4736843746 -1.9482973093 0 3.7024548353 2.5404460343 0.7322070962 0 4.44540466 3.252175022 -0.1626335698 0 5.628727783 2.8750922461 1.7281163657 0 2.5510615069 0.5221703685 -0.1266297417 0 4.2134794923 -1.0616574893 0.2971413524 0 2.411515071 1.9729911285 0.3844184352 0 4.6632955786 -0.1541176341 -0.8394305877 0 1.181757005 -0.0201818901 -0.5540675143 0 3.7059863861 -2.4236612974 -0.1478307072 0 0.1535933609 -0.3400497762 0.3415446361 0 0.9031962897 -0.1885634279 -1.9161651505 0 -1.0826301684 -0.8175372671 -0.0844114002 0 -0.3231553472 -0.6519388639 -2.3716618175 0 -1.3153252199 -0.964060652 -1.4482799676 0 4.4301375944 2.3174645524 1.8405980951 0 5.5840579228 3.428220619 0.4828994044 0 -3.6801943074 -1.296029612 -1.2245809182 0 -4.4405261195 -2.4234498498 -0.9398724604 0 -4.1138581643 -0.0213954793 -0.8680729253 0 -5.6617374907 -2.2795895473 -0.2834640679 0 -5.3282635164 0.1265709602 -0.2048084536 0 -6.0868863061 -1.006170672 0.0785485493 0 4.9827977657 -1.1600558581 1.0636046327 0 1.7735156696 2.0013237016 1.2650261653 0 1.9681115191 2.5851516363 -0.3981625273 0 5.3909701882 0.5899493754 -0.5038018972 0 5.0525924143 -0.6950143014 -1.7014751679 0 2.9679492333 -2.3246875808 -0.9476088167 0 3.2455918188 -2.9483101094 0.6924704782 0 4.5419704529 -3.024539776 -0.5162161387 0 1.6728646188 0.053162466 -2.6353007435 0 -1.8470766549 -1.0707493073 0.6370645774 0 -0.5175336353 -0.7714205471 -3.430069266 0 4.0497955757 1.7696479271 2.6870623399 0 6.4031343884 3.9798893438 0.0486902084 0 -4.0795594643 -3.402358686 -1.229630065 0 -3.5074660789 0.8445194065 -1.103141271 0 -6.2650988394 -3.1485442415 -0.0548570625 0 -5.6787013155 1.1104593664 0.0792905071